Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7848. 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(3,17)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=3,102=17/1,23; 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=1,101=3,102=17/23(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=1,101=3,102=17/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77866 0.14906 -0.7669 C -1.93597 1.17368 -0.49816 C -0.7628 0.99845 0.35247 C -0.4897 -0.33536 0.88059 C -1.4279 -1.40206 0.54118 C -2.51566 -1.171 -0.23135 H -3.66164 0.27927 -1.38878 H -2.11012 2.17193 -0.90075 H -1.21501 -2.394 0.93861 H -3.21971 -1.96623 -0.4768 S 2.06559 -0.27937 -0.28932 O 1.76694 1.13239 -0.44921 O 1.81752 -1.38205 -1.15862 C 0.67837 -0.62073 1.54608 H 1.24494 0.12931 2.08544 H 0.91006 -1.62726 1.87085 C 0.12928 2.02176 0.52481 H 0.88673 2.04171 1.30075 H 0.05795 2.94954 -0.02982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778657 0.149064 -0.766898 2 6 0 -1.935965 1.173680 -0.498157 3 6 0 -0.762798 0.998448 0.352466 4 6 0 -0.489704 -0.335355 0.880588 5 6 0 -1.427903 -1.402060 0.541175 6 6 0 -2.515659 -1.170995 -0.231347 7 1 0 -3.661639 0.279265 -1.388781 8 1 0 -2.110116 2.171928 -0.900748 9 1 0 -1.215007 -2.394004 0.938606 10 1 0 -3.219715 -1.966233 -0.476803 11 16 0 2.065586 -0.279366 -0.289324 12 8 0 1.766938 1.132387 -0.449206 13 8 0 1.817519 -1.382049 -1.158620 14 6 0 0.678372 -0.620730 1.546081 15 1 0 1.244935 0.129309 2.085440 16 1 0 0.910055 -1.627257 1.870853 17 6 0 0.129276 2.021764 0.524808 18 1 0 0.886732 2.041712 1.300752 19 1 0 0.057948 2.949543 -0.029816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457258 1.459653 0.000000 4 C 2.861499 2.503956 1.460316 0.000000 5 C 2.437535 2.823610 2.498082 1.460575 0.000000 6 C 1.448633 2.429966 2.849534 2.457476 1.354029 7 H 1.087818 2.138022 3.457231 3.948286 3.397228 8 H 2.134676 1.090370 2.182399 3.476401 3.913815 9 H 3.438159 3.913111 3.472288 2.183453 1.089600 10 H 2.180176 3.392274 3.938713 3.457634 2.136624 11 S 4.886545 4.262319 3.169299 2.810931 3.762265 12 O 4.661576 3.703457 2.657100 3.002508 4.196580 13 O 4.860307 4.588748 3.822065 3.252263 3.663669 14 C 4.230071 3.772741 2.474556 1.374308 2.461038 15 H 4.932090 4.228925 2.790984 2.162534 3.445854 16 H 4.870282 4.642982 3.463851 2.146849 2.699038 17 C 3.692098 2.455794 1.368457 2.462869 3.761336 18 H 4.614366 3.457914 2.169930 2.778770 4.218300 19 H 4.053677 2.710853 2.150938 3.452436 4.633598 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433322 2.495511 0.000000 9 H 2.134534 4.306867 5.003217 0.000000 10 H 1.090113 2.463587 4.305266 2.491029 0.000000 11 S 4.667566 5.858496 4.880489 4.091674 5.551133 12 O 4.867614 5.574950 4.039317 4.822183 5.871023 13 O 4.436306 5.730106 5.303166 3.823431 5.116627 14 C 3.696468 5.315929 4.643444 2.664284 4.593204 15 H 4.604385 6.013914 4.934164 3.705894 5.557831 16 H 4.045113 5.929623 5.589008 2.443946 4.762499 17 C 4.214399 4.590116 2.658879 4.634364 5.303120 18 H 4.923929 5.570232 3.720841 4.921792 6.007182 19 H 4.862397 4.776243 2.462460 5.577791 5.925177 11 12 13 14 15 11 S 0.000000 12 O 1.451826 0.000000 13 O 1.425876 2.613085 0.000000 14 C 2.325855 2.870464 3.031942 0.000000 15 H 2.545582 2.775443 3.624359 1.083725 0.000000 16 H 2.796145 3.705747 3.171959 1.082705 1.801032 17 C 3.115655 2.102768 4.155723 2.885703 2.694745 18 H 3.050482 2.159627 4.317061 2.681827 2.097935 19 H 3.811011 2.529544 4.809675 3.951611 3.719807 16 17 18 19 16 H 0.000000 17 C 3.966964 0.000000 18 H 3.713071 1.084540 0.000000 19 H 5.028492 1.083268 1.811478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6576076 0.8107309 0.6888415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0627540400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824282888E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209071 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141937 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243026 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058286 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856484 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838212 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808478 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645440 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621906 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529657 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826403 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101444 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.209071 2 C -0.079261 3 C -0.141937 4 C 0.191587 5 C -0.243026 6 C -0.058286 7 H 0.153604 8 H 0.143516 9 H 0.161788 10 H 0.142546 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.529657 15 H 0.173320 16 H 0.173597 17 C -0.101444 18 H 0.151129 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055468 2 C 0.064255 3 C -0.141937 4 C 0.191587 5 C -0.081238 6 C 0.084260 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.182739 17 C 0.197103 APT charges: 1 1 C -0.209071 2 C -0.079261 3 C -0.141937 4 C 0.191587 5 C -0.243026 6 C -0.058286 7 H 0.153604 8 H 0.143516 9 H 0.161788 10 H 0.142546 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.529657 15 H 0.173320 16 H 0.173597 17 C -0.101444 18 H 0.151129 19 H 0.147419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055468 2 C 0.064255 3 C -0.141937 4 C 0.191587 5 C -0.081238 6 C 0.084260 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.182739 17 C 0.197103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3983 Z= 2.4959 Tot= 2.8936 N-N= 3.410627540400D+02 E-N=-6.107056363555D+02 KE=-3.438854010643D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.488 5.258 124.275 19.020 1.582 50.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000273 -0.000001244 -0.000000900 2 6 0.000003813 -0.000006020 0.000000607 3 6 -0.000014859 0.000006366 -0.000001451 4 6 0.000012147 0.000005456 0.000010104 5 6 0.000002498 -0.000000322 0.000001129 6 6 -0.000001062 0.000001556 -0.000000640 7 1 -0.000001738 0.000000723 0.000002965 8 1 0.000000785 -0.000000524 -0.000001123 9 1 0.000001802 0.000000041 -0.000001236 10 1 0.000000638 -0.000000247 -0.000000730 11 16 -0.000006820 -0.000023206 0.000001895 12 8 -0.000000277 0.000018988 0.000003202 13 8 0.000001070 -0.000000676 -0.000002270 14 6 -0.000002123 0.000001609 -0.000014329 15 1 -0.000003277 -0.000001848 0.000002642 16 1 -0.000000796 0.000000856 -0.000000139 17 6 0.000023912 -0.000009470 -0.000007849 18 1 -0.000007340 0.000005026 0.000011792 19 1 -0.000008099 0.000002938 -0.000003668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023912 RMS 0.000007081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819951 0.158185 -0.745858 2 6 0 -1.974782 1.182705 -0.477431 3 6 0 -0.802607 1.003807 0.370086 4 6 0 -0.531124 -0.325873 0.897225 5 6 0 -1.468729 -1.391710 0.562033 6 6 0 -2.557649 -1.160419 -0.211090 7 1 0 -3.703234 0.290489 -1.366753 8 1 0 -2.148971 2.181034 -0.879637 9 1 0 -1.256528 -2.383677 0.959566 10 1 0 -3.261431 -1.956280 -0.455532 11 16 0 2.019447 -0.269347 -0.262524 12 8 0 1.709574 1.146862 -0.421526 13 8 0 1.774182 -1.370116 -1.137686 14 6 0 0.648398 -0.611819 1.552283 15 1 0 1.201787 0.136422 2.108443 16 1 0 0.876662 -1.619139 1.877786 17 6 0 0.104704 2.022160 0.533070 18 1 0 0.842653 2.051121 1.328393 19 1 0 0.039655 2.945225 -0.030900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354993 0.000000 3 C 2.455623 1.457492 0.000000 4 C 2.858805 2.499927 1.455894 0.000000 5 C 2.436916 2.822090 2.493805 1.458583 0.000000 6 C 1.446892 2.429177 2.846368 2.455938 1.355346 7 H 1.087751 2.138805 3.455295 3.945602 3.397502 8 H 2.135423 1.090309 2.181827 3.472643 3.912243 9 H 3.437125 3.911512 3.468224 2.182809 1.089522 10 H 2.179486 3.392518 3.935680 3.455829 2.137279 11 S 4.882230 4.255408 3.159921 2.802432 3.755923 12 O 4.647501 3.684954 2.637833 2.988106 4.184895 13 O 4.857499 4.583400 3.814279 3.247420 3.661418 14 C 4.231289 3.771091 2.472499 1.379180 2.463950 15 H 4.931723 4.227534 2.791386 2.164197 3.443578 16 H 4.869019 4.639839 3.460195 2.148464 2.698849 17 C 3.696440 2.459686 1.373615 2.459704 3.759127 18 H 4.615236 3.457324 2.173040 2.779078 4.216976 19 H 4.056612 2.713636 2.153903 3.447794 4.629880 6 7 8 9 10 6 C 0.000000 7 H 2.180150 0.000000 8 H 3.432096 2.495431 0.000000 9 H 2.135348 4.306889 5.001571 0.000000 10 H 1.090164 2.464444 4.305207 2.490945 0.000000 11 S 4.663310 5.855067 4.874516 4.086062 5.547132 12 O 4.855617 5.561053 4.020914 4.813510 5.860165 13 O 4.434785 5.728190 5.297961 3.822430 5.115303 14 C 3.699889 5.317107 4.641070 2.668246 4.596266 15 H 4.603845 6.013315 4.933218 3.703259 5.556410 16 H 4.045778 5.928672 5.585621 2.445025 4.762547 17 C 4.215531 4.594388 2.664589 4.631009 5.304355 18 H 4.924028 5.570343 3.720496 4.920369 6.007093 19 H 4.861560 4.779261 2.468689 5.572997 5.924714 11 12 13 14 15 11 S 0.000000 12 O 1.458407 0.000000 13 O 1.427499 2.617677 0.000000 14 C 2.300127 2.848679 3.013028 0.000000 15 H 2.540610 2.771205 3.624175 1.084167 0.000000 16 H 2.776476 3.692064 3.156046 1.082936 1.800251 17 C 3.090342 2.062282 4.133536 2.876150 2.690985 18 H 3.049661 2.152081 4.319045 2.679386 2.098459 19 H 3.782419 2.485021 4.780766 3.940760 3.717084 16 17 18 19 16 H 0.000000 17 C 3.957681 0.000000 18 H 3.711307 1.085333 0.000000 19 H 5.017677 1.083671 1.814361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664217 0.8140950 0.6909446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4284789149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.078137 0.017433 0.037562 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558099596282E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-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 -0.000026536 -0.000191913 0.000125516 2 6 0.000411866 0.000037407 0.000199913 3 6 -0.000174167 -0.000767144 -0.000287840 4 6 -0.000339443 0.000152928 -0.000553811 5 6 0.000203797 0.000172507 0.000191086 6 6 -0.000148588 0.000237527 -0.000062356 7 1 0.000001537 0.000015155 0.000016778 8 1 0.000023779 -0.000004286 0.000006118 9 1 0.000003824 0.000008297 0.000003749 10 1 0.000002281 0.000005286 0.000006888 11 16 -0.001209387 -0.000250847 0.001944913 12 8 -0.002413386 0.001295678 0.001142256 13 8 -0.000260274 0.000300676 0.000122203 14 6 0.001598279 0.000015617 -0.001433066 15 1 -0.000100535 -0.000091144 0.000045983 16 1 0.000039890 -0.000007621 -0.000073046 17 6 0.002433144 -0.000879977 -0.001290843 18 1 -0.000195095 0.000068959 0.000018674 19 1 0.000149015 -0.000117104 -0.000123116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433144 RMS 0.000713074 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 = 0.000003078 at pt 43 Maximum DWI gradient std dev = 0.072087540 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819932 0.157549 -0.744855 2 6 0 -1.972298 1.182494 -0.476190 3 6 0 -0.801818 0.999417 0.367925 4 6 0 -0.531957 -0.325256 0.893694 5 6 0 -1.467948 -1.390415 0.563062 6 6 0 -2.558289 -1.159066 -0.211140 7 1 0 -3.703144 0.292152 -1.365232 8 1 0 -2.146712 2.180708 -0.878374 9 1 0 -1.256224 -2.382532 0.960211 10 1 0 -3.261221 -1.955994 -0.454786 11 16 0 2.015336 -0.269200 -0.256139 12 8 0 1.693974 1.153502 -0.413607 13 8 0 1.772455 -1.368228 -1.136985 14 6 0 0.660106 -0.611593 1.538871 15 1 0 1.197995 0.134181 2.113732 16 1 0 0.882803 -1.619533 1.867166 17 6 0 0.122706 2.013026 0.521316 18 1 0 0.837455 2.053235 1.337865 19 1 0 0.060336 2.932522 -0.049553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356900 0.000000 3 C 2.453529 1.454672 0.000000 4 C 2.855306 2.494890 1.450523 0.000000 5 C 2.436124 2.820333 2.488595 1.456008 0.000000 6 C 1.444570 2.428280 2.842456 2.453960 1.357112 7 H 1.087681 2.139844 3.452788 3.942127 3.397860 8 H 2.136405 1.090231 2.181157 3.468071 3.910419 9 H 3.435759 3.909658 3.463361 2.182057 1.089427 10 H 2.178518 3.392918 3.931917 3.453489 2.138159 11 S 4.878603 4.249360 3.152016 2.795346 3.749864 12 O 4.634328 3.666921 2.619831 2.974984 4.174105 13 O 4.855077 4.578865 3.807542 3.243727 3.659353 14 C 4.232924 3.769452 2.470565 1.385372 2.467262 15 H 4.931105 4.225803 2.792083 2.166173 3.440381 16 H 4.867332 4.636192 3.456092 2.150429 2.698002 17 C 3.702040 2.464517 1.380463 2.456586 3.757038 18 H 4.616040 3.455965 2.176817 2.780251 4.215913 19 H 4.059540 2.715919 2.157428 3.442913 4.625877 6 7 8 9 10 6 C 0.000000 7 H 2.179141 0.000000 8 H 3.430553 2.495227 0.000000 9 H 2.136423 4.306859 4.999653 0.000000 10 H 1.090216 2.465435 4.305098 2.490816 0.000000 11 S 4.659606 5.852027 4.869483 4.080292 5.543175 12 O 4.844657 5.547648 4.002753 4.805682 5.850181 13 O 4.433540 5.726355 5.293552 3.820987 5.113585 14 C 3.704097 5.318695 4.638776 2.672713 4.599879 15 H 4.602953 6.012429 4.932345 3.699681 5.554342 16 H 4.046295 5.927381 5.581916 2.445439 4.762101 17 C 4.217392 4.599740 2.671611 4.627635 5.306304 18 H 4.924365 5.570025 3.719303 4.919567 6.007217 19 H 4.860494 4.781877 2.474516 5.568012 5.924065 11 12 13 14 15 11 S 0.000000 12 O 1.467021 0.000000 13 O 1.429246 2.624606 0.000000 14 C 2.275070 2.827829 2.995000 0.000000 15 H 2.539104 2.769919 3.626899 1.084420 0.000000 16 H 2.759430 3.680985 3.143177 1.083197 1.798792 17 C 3.065132 2.020333 4.111509 2.865805 2.687395 18 H 3.053188 2.147277 4.324987 2.678276 2.101125 19 H 3.757090 2.442585 4.755030 3.929831 3.715479 16 17 18 19 16 H 0.000000 17 C 3.947727 0.000000 18 H 3.710990 1.085925 0.000000 19 H 5.007142 1.084092 1.817137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746605 0.8172042 0.6928369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7611294553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000217 -0.000118 -0.000107 Rot= 1.000000 0.000021 -0.000001 0.000033 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) = -0.620717657370E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045744 -0.000359863 0.000294000 2 6 0.000834736 0.000041912 0.000468147 3 6 -0.000143983 -0.001577542 -0.000677756 4 6 -0.000607399 0.000242484 -0.001200393 5 6 0.000361482 0.000409982 0.000397502 6 6 -0.000292027 0.000485519 -0.000111290 7 1 0.000005546 0.000036303 0.000030013 8 1 0.000051828 -0.000007776 0.000027145 9 1 0.000006132 0.000023840 0.000013465 10 1 0.000007179 0.000008551 0.000014740 11 16 -0.002938737 -0.000331695 0.004756671 12 8 -0.005990649 0.003008868 0.002970503 13 8 -0.000645798 0.000670370 0.000278313 14 6 0.003650470 0.000090970 -0.003625021 15 1 -0.000171465 -0.000135628 0.000109775 16 1 0.000121464 -0.000008106 -0.000214184 17 6 0.005668955 -0.002426400 -0.003261023 18 1 -0.000309187 0.000101722 0.000104537 19 1 0.000437199 -0.000273511 -0.000375146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990649 RMS 0.001720001 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 = 0.000004416 at pt 68 Maximum DWI gradient std dev = 0.039439177 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53133 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820003 0.156615 -0.743882 2 6 0 -1.969868 1.182408 -0.474666 3 6 0 -0.801604 0.994700 0.365768 4 6 0 -0.533395 -0.324545 0.889981 5 6 0 -1.467098 -1.389039 0.564224 6 6 0 -2.559086 -1.157608 -0.211377 7 1 0 -3.702862 0.293661 -1.364125 8 1 0 -2.144660 2.180359 -0.877091 9 1 0 -1.255905 -2.381414 0.960728 10 1 0 -3.260878 -1.955837 -0.454270 11 16 0 2.011592 -0.269440 -0.250007 12 8 0 1.678484 1.161149 -0.405748 13 8 0 1.770767 -1.366737 -1.136392 14 6 0 0.671908 -0.611184 1.525929 15 1 0 1.193019 0.131693 2.120107 16 1 0 0.887803 -1.619646 1.858090 17 6 0 0.141329 2.003972 0.509614 18 1 0 0.830705 2.056607 1.347791 19 1 0 0.079047 2.920946 -0.066268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359212 0.000000 3 C 2.451050 1.451345 0.000000 4 C 2.851245 2.489301 1.444695 0.000000 5 C 2.435270 2.818583 2.482837 1.452951 0.000000 6 C 1.441813 2.427380 2.838005 2.451613 1.359248 7 H 1.087623 2.141093 3.449824 3.938108 3.398331 8 H 2.137609 1.090139 2.180432 3.463128 3.908590 9 H 3.434194 3.907803 3.458108 2.181224 1.089323 10 H 2.177315 3.393480 3.927616 3.450694 2.139214 11 S 4.875423 4.243862 3.145044 2.789188 3.744030 12 O 4.621667 3.649065 2.602648 2.962872 4.164011 13 O 4.852817 4.574754 3.801311 3.240605 3.657371 14 C 4.234974 3.768067 2.469023 1.392604 2.470887 15 H 4.930254 4.223825 2.793028 2.168379 3.436513 16 H 4.865510 4.632444 3.451945 2.152748 2.696818 17 C 3.708567 2.470006 1.388685 2.453961 3.755336 18 H 4.616571 3.453806 2.180928 2.782129 4.215015 19 H 4.062656 2.717969 2.161626 3.438417 4.622127 6 7 8 9 10 6 C 0.000000 7 H 2.177897 0.000000 8 H 3.428841 2.494960 0.000000 9 H 2.137711 4.306805 4.997723 0.000000 10 H 1.090266 2.466461 4.304978 2.490633 0.000000 11 S 4.656333 5.849217 4.865098 4.074660 5.539369 12 O 4.834399 5.534429 3.984643 4.798713 5.840827 13 O 4.432495 5.724456 5.289583 3.819454 5.111730 14 C 3.708926 5.320693 4.636838 2.677616 4.603921 15 H 4.601783 6.011303 4.931564 3.695551 5.551793 16 H 4.046877 5.926012 5.578269 2.445615 4.761469 17 C 4.219913 4.605852 2.679517 4.624649 5.308878 18 H 4.924720 5.569174 3.717285 4.919328 6.007344 19 H 4.859569 4.784338 2.480076 5.563438 5.923568 11 12 13 14 15 11 S 0.000000 12 O 1.477092 0.000000 13 O 1.430992 2.632977 0.000000 14 C 2.250665 2.808155 2.977634 0.000000 15 H 2.539372 2.770451 3.630961 1.084653 0.000000 16 H 2.744090 3.671915 3.132174 1.083483 1.796942 17 C 3.040281 1.977646 4.089754 2.855425 2.684244 18 H 3.059076 2.143705 4.332917 2.678443 2.105477 19 H 3.734576 2.402151 4.731946 3.919506 3.714984 16 17 18 19 16 H 0.000000 17 C 3.937794 0.000000 18 H 3.711940 1.086530 0.000000 19 H 4.997421 1.084602 1.819790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823748 0.8201326 0.6945668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0684236632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747041891009E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 -0.000097432 -0.000666632 0.000512979 2 6 0.001371851 0.000057500 0.000917361 3 6 -0.000248693 -0.002683210 -0.001200891 4 6 -0.001082637 0.000372923 -0.002076512 5 6 0.000579256 0.000761286 0.000707176 6 6 -0.000529145 0.000842713 -0.000224687 7 1 0.000013919 0.000062256 0.000040556 8 1 0.000087195 -0.000015729 0.000053341 9 1 0.000014269 0.000045167 0.000019284 10 1 0.000019662 0.000007858 0.000017427 11 16 -0.004960498 -0.000783451 0.008362035 12 8 -0.010805353 0.005818798 0.005452587 13 8 -0.001158396 0.000964981 0.000417581 14 6 0.006381877 0.000267357 -0.006512326 15 1 -0.000293528 -0.000189699 0.000243658 16 1 0.000196947 -0.000001692 -0.000364522 17 6 0.010238443 -0.004581439 -0.005981602 18 1 -0.000488353 0.000189795 0.000279316 19 1 0.000760616 -0.000468783 -0.000662761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010805353 RMS 0.003091955 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 = 0.000004740 at pt 68 Maximum DWI gradient std dev = 0.017363837 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79701 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820168 0.155411 -0.742922 2 6 0 -1.967475 1.182443 -0.472914 3 6 0 -0.801903 0.989803 0.363567 4 6 0 -0.535334 -0.323840 0.886161 5 6 0 -1.466162 -1.387606 0.565501 6 6 0 -2.560030 -1.156065 -0.211773 7 1 0 -3.702460 0.295048 -1.363323 8 1 0 -2.142776 2.179980 -0.875869 9 1 0 -1.255554 -2.380356 0.961088 10 1 0 -3.260398 -1.955808 -0.453968 11 16 0 2.008180 -0.270032 -0.244116 12 8 0 1.663121 1.169685 -0.397936 13 8 0 1.769113 -1.365571 -1.135890 14 6 0 0.683700 -0.610648 1.513484 15 1 0 1.187173 0.128967 2.127127 16 1 0 0.891936 -1.619574 1.850190 17 6 0 0.160476 1.995019 0.497973 18 1 0 0.822545 2.061088 1.357823 19 1 0 0.095945 2.910444 -0.081261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361904 0.000000 3 C 2.448248 1.447539 0.000000 4 C 2.846763 2.483345 1.438687 0.000000 5 C 2.434380 2.816873 2.476709 1.449435 0.000000 6 C 1.438667 2.426507 2.833156 2.448970 1.361732 7 H 1.087583 2.142538 3.446456 3.933686 3.398928 8 H 2.139022 1.090038 2.179602 3.457996 3.906792 9 H 3.432460 3.905987 3.452651 2.180273 1.089219 10 H 2.175901 3.394205 3.922904 3.447498 2.140433 11 S 4.872653 4.238852 3.138954 2.783861 3.738382 12 O 4.609517 3.631393 2.586231 2.951733 4.154560 13 O 4.850702 4.570997 3.795561 3.237958 3.655438 14 C 4.237370 3.766920 2.467948 1.400656 2.474721 15 H 4.929164 4.221591 2.794209 2.170728 3.432034 16 H 4.863591 4.628644 3.447896 2.155315 2.695341 17 C 3.715941 2.476102 1.398106 2.451927 3.754020 18 H 4.616718 3.450772 2.185184 2.784633 4.214196 19 H 4.065921 2.719758 2.166303 3.434386 4.618627 6 7 8 9 10 6 C 0.000000 7 H 2.176452 0.000000 8 H 3.426999 2.494633 0.000000 9 H 2.139193 4.306741 4.995822 0.000000 10 H 1.090303 2.467529 4.304860 2.490386 0.000000 11 S 4.653455 5.846652 4.861286 4.069144 5.535683 12 O 4.824809 5.521451 3.966606 4.792536 5.832057 13 O 4.431632 5.722542 5.285964 3.817815 5.109734 14 C 3.714267 5.323035 4.635254 2.682856 4.608279 15 H 4.600358 6.009936 4.930842 3.690971 5.548804 16 H 4.047543 5.924603 5.574719 2.445609 4.760680 17 C 4.223059 4.612657 2.688238 4.622069 5.312025 18 H 4.924990 5.567693 3.714383 4.919585 6.007367 19 H 4.858779 4.786633 2.485327 5.559281 5.923205 11 12 13 14 15 11 S 0.000000 12 O 1.488460 0.000000 13 O 1.432697 2.642600 0.000000 14 C 2.226976 2.789691 2.960948 0.000000 15 H 2.540875 2.772285 3.635874 1.084930 0.000000 16 H 2.730088 3.664528 3.122601 1.083820 1.794786 17 C 3.015818 1.934365 4.068266 2.845088 2.681491 18 H 3.066931 2.140995 4.342418 2.679866 2.111368 19 H 3.714645 2.363591 4.711267 3.909828 3.715423 16 17 18 19 16 H 0.000000 17 C 3.927952 0.000000 18 H 3.714097 1.087218 0.000000 19 H 4.988504 1.085210 1.822174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895715 0.8228919 0.6961415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3530560156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955988631199E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190507 -0.001138894 0.000788082 2 6 0.002010775 0.000126359 0.001547457 3 6 -0.000522061 -0.004037222 -0.001895001 4 6 -0.001804090 0.000462792 -0.003172224 5 6 0.000869207 0.001203198 0.001131875 6 6 -0.000878930 0.001314924 -0.000410497 7 1 0.000029006 0.000091130 0.000043812 8 1 0.000127014 -0.000027054 0.000081008 9 1 0.000024651 0.000068352 0.000020542 10 1 0.000039528 0.000002800 0.000014772 11 16 -0.007107951 -0.001744144 0.012616456 12 8 -0.016723157 0.009834883 0.008484746 13 8 -0.001789059 0.001165772 0.000537214 14 6 0.009703427 0.000510341 -0.009893581 15 1 -0.000465796 -0.000262364 0.000430473 16 1 0.000263432 0.000007855 -0.000514212 17 6 0.016073270 -0.007241943 -0.009357492 18 1 -0.000751166 0.000340607 0.000497855 19 1 0.001092408 -0.000677391 -0.000951285 ------------------------------------------------------------------- Cartesian Forces: Max 0.016723157 RMS 0.004792567 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 = 0.000003856 at pt 69 Maximum DWI gradient std dev = 0.009304376 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06272 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820406 0.153998 -0.741960 2 6 0 -1.965121 1.182599 -0.470985 3 6 0 -0.802561 0.984904 0.361262 4 6 0 -0.537590 -0.323282 0.882306 5 6 0 -1.465160 -1.386149 0.566877 6 6 0 -2.561104 -1.154463 -0.212282 7 1 0 -3.701956 0.296343 -1.362777 8 1 0 -2.141022 2.179590 -0.874733 9 1 0 -1.255207 -2.379386 0.961317 10 1 0 -3.259808 -1.955880 -0.453829 11 16 0 2.005046 -0.270919 -0.238410 12 8 0 1.647850 1.178991 -0.390174 13 8 0 1.767474 -1.364646 -1.135453 14 6 0 0.695375 -0.610042 1.501498 15 1 0 1.180796 0.126016 2.134336 16 1 0 0.895494 -1.619420 1.843085 17 6 0 0.180022 1.986113 0.486372 18 1 0 0.813234 2.066445 1.367491 19 1 0 0.111270 2.900893 -0.094733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364903 0.000000 3 C 2.445241 1.443352 0.000000 4 C 2.842057 2.477280 1.432845 0.000000 5 C 2.433475 2.815242 2.470467 1.445534 0.000000 6 C 1.435223 2.425692 2.828130 2.446139 1.364500 7 H 1.087569 2.144140 3.442807 3.929064 3.399647 8 H 2.140611 1.089929 2.178632 3.452904 3.905064 9 H 3.430603 3.904254 3.447231 2.179170 1.089120 10 H 2.174322 3.395079 3.917990 3.443995 2.141774 11 S 4.870227 4.234269 3.133585 2.779163 3.732902 12 O 4.597791 3.613876 2.570377 2.941459 4.145687 13 O 4.848687 4.567520 3.790200 3.235601 3.653535 14 C 4.239997 3.765964 2.467347 1.409196 2.478663 15 H 4.927827 4.219106 2.795565 2.173085 3.427047 16 H 4.861623 4.624862 3.444081 2.157962 2.693661 17 C 3.723979 2.482701 1.408383 2.450518 3.753033 18 H 4.616339 3.446801 2.189297 2.787638 4.213368 19 H 4.069283 2.721305 2.171183 3.430879 4.615365 6 7 8 9 10 6 C 0.000000 7 H 2.174861 0.000000 8 H 3.425086 2.494257 0.000000 9 H 2.140827 4.306683 4.993997 0.000000 10 H 1.090322 2.468642 4.304760 2.490064 0.000000 11 S 4.650921 5.844302 4.857961 4.063771 5.532105 12 O 4.815802 5.508670 3.948613 4.787099 5.823794 13 O 4.430916 5.720597 5.282606 3.816117 5.107616 14 C 3.719958 5.325610 4.633968 2.688335 4.612814 15 H 4.598701 6.008333 4.930125 3.686071 5.545435 16 H 4.048307 5.923195 5.571305 2.445522 4.759785 17 C 4.226714 4.620003 2.697644 4.619853 5.315611 18 H 4.925047 5.565480 3.710525 4.920248 6.007161 19 H 4.858119 4.788769 2.490281 5.555525 5.922953 11 12 13 14 15 11 S 0.000000 12 O 1.500954 0.000000 13 O 1.434352 2.653270 0.000000 14 C 2.203979 2.772412 2.944883 0.000000 15 H 2.543004 2.774896 3.641124 1.085310 0.000000 16 H 2.717018 3.658496 3.113993 1.084239 1.792420 17 C 2.991692 1.890581 4.046963 2.834800 2.679048 18 H 3.076135 2.138585 4.352895 2.682430 2.118589 19 H 3.696948 2.326652 4.692647 3.900743 3.716528 16 17 18 19 16 H 0.000000 17 C 3.918219 0.000000 18 H 3.717332 1.088017 0.000000 19 H 4.980299 1.085925 1.824050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6963011 0.8255108 0.6975797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6199773066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126145373612E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316331 -0.001718794 0.001104214 2 6 0.002685590 0.000265130 0.002294514 3 6 -0.000880319 -0.005401609 -0.002766819 4 6 -0.002625541 0.000382794 -0.004354065 5 6 0.001199994 0.001669853 0.001636988 6 6 -0.001318555 0.001848267 -0.000636601 7 1 0.000049843 0.000121381 0.000039811 8 1 0.000167015 -0.000038926 0.000106456 9 1 0.000032638 0.000088338 0.000017888 10 1 0.000064155 -0.000006296 0.000007780 11 16 -0.009191999 -0.003125393 0.017181113 12 8 -0.023228939 0.014717251 0.011786417 13 8 -0.002497734 0.001309665 0.000652790 14 6 0.013233354 0.000764098 -0.013422995 15 1 -0.000657217 -0.000350346 0.000622036 16 1 0.000328971 0.000015231 -0.000665466 17 6 0.022625841 -0.010203244 -0.013098963 18 1 -0.001069785 0.000535580 0.000705334 19 1 0.001399019 -0.000872980 -0.001210431 ------------------------------------------------------------------- Cartesian Forces: Max 0.023228939 RMS 0.006671497 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 = 0.000001560 at pt 71 Maximum DWI gradient std dev = 0.005939737 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32844 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820697 0.152456 -0.740985 2 6 0 -1.962819 1.182863 -0.468935 3 6 0 -0.803374 0.980191 0.358796 4 6 0 -0.539946 -0.322997 0.878488 5 6 0 -1.464128 -1.384706 0.568325 6 6 0 -2.562282 -1.152836 -0.212851 7 1 0 -3.701370 0.297588 -1.362427 8 1 0 -2.139366 2.179209 -0.873678 9 1 0 -1.254909 -2.378520 0.961455 10 1 0 -3.259139 -1.956029 -0.453804 11 16 0 2.002122 -0.272028 -0.232813 12 8 0 1.632618 1.188925 -0.382450 13 8 0 1.765826 -1.363865 -1.135052 14 6 0 0.706835 -0.609414 1.489870 15 1 0 1.174238 0.122867 2.141292 16 1 0 0.898789 -1.619268 1.836367 17 6 0 0.199832 1.977153 0.474764 18 1 0 0.803083 2.072406 1.376361 19 1 0 0.125326 2.892101 -0.106948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368103 0.000000 3 C 2.442182 1.438932 0.000000 4 C 2.837353 2.471382 1.427506 0.000000 5 C 2.432579 2.813718 2.464393 1.441367 0.000000 6 C 1.431604 2.424958 2.823179 2.443255 1.367458 7 H 1.087584 2.145834 3.439031 3.924466 3.400466 8 H 2.142323 1.089812 2.177501 3.448082 3.903435 9 H 3.428678 3.902640 3.442095 2.177896 1.089032 10 H 2.172651 3.396074 3.913117 3.440320 2.143181 11 S 4.868060 4.230038 3.128716 2.774833 3.727568 12 O 4.586374 3.596482 2.554814 2.931877 4.137316 13 O 4.846722 4.564245 3.785098 3.233316 3.651647 14 C 4.242716 3.765132 2.467165 1.417845 2.482620 15 H 4.926246 4.216396 2.797007 2.175292 3.421692 16 H 4.859663 4.621164 3.440605 2.160511 2.691900 17 C 3.732447 2.489683 1.419086 2.449685 3.752281 18 H 4.615316 3.441891 2.192961 2.790978 4.212456 19 H 4.072678 2.722660 2.175960 3.427904 4.612313 6 7 8 9 10 6 C 0.000000 7 H 2.173195 0.000000 8 H 3.423167 2.493839 0.000000 9 H 2.142550 4.306640 4.992281 0.000000 10 H 1.090315 2.469808 4.304692 2.489657 0.000000 11 S 4.648656 5.842116 4.855017 4.058551 5.528613 12 O 4.807264 5.496023 3.930627 4.782317 5.815936 13 O 4.430295 5.718598 5.279414 3.814408 5.105393 14 C 3.725814 5.328276 4.632886 2.693956 4.617379 15 H 4.596846 6.006507 4.929357 3.680993 5.541766 16 H 4.049181 5.921831 5.568048 2.445476 4.758851 17 C 4.230711 4.627698 2.707576 4.617903 5.319458 18 H 4.924780 5.562467 3.705683 4.921201 6.006616 19 H 4.857568 4.790754 2.494979 5.552115 5.922776 11 12 13 14 15 11 S 0.000000 12 O 1.514367 0.000000 13 O 1.435959 2.664750 0.000000 14 C 2.181567 2.756207 2.929313 0.000000 15 H 2.545134 2.777744 3.646201 1.085842 0.000000 16 H 2.704423 3.653436 3.105851 1.084764 1.789941 17 C 2.967783 1.846347 4.025699 2.824504 2.676782 18 H 3.086018 2.135903 4.363717 2.685946 2.126870 19 H 3.681022 2.290991 4.675627 3.892118 3.717991 16 17 18 19 16 H 0.000000 17 C 3.908548 0.000000 18 H 3.721454 1.088973 0.000000 19 H 4.972642 1.086770 1.825229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026614 0.8280296 0.6989092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8758895107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000040 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166655547754E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450553 -0.002277328 0.001432051 2 6 0.003287455 0.000459785 0.003041007 3 6 -0.001126194 -0.006458365 -0.003766187 4 6 -0.003280519 0.000035415 -0.005427351 5 6 0.001499249 0.002069690 0.002146964 6 6 -0.001782463 0.002344691 -0.000838076 7 1 0.000073602 0.000151229 0.000031340 8 1 0.000202020 -0.000047625 0.000127301 9 1 0.000033178 0.000100467 0.000013813 10 1 0.000088764 -0.000017873 -0.000000978 11 16 -0.011050802 -0.004656503 0.021625887 12 8 -0.029534414 0.019780696 0.014950938 13 8 -0.003224633 0.001463354 0.000781942 14 6 0.016436068 0.000970789 -0.016706870 15 1 -0.000822961 -0.000443797 0.000759031 16 1 0.000404171 0.000015896 -0.000823070 17 6 0.028989637 -0.013190355 -0.016768245 18 1 -0.001390288 0.000734507 0.000835025 19 1 0.001648684 -0.001034672 -0.001414522 ------------------------------------------------------------------- Cartesian Forces: Max 0.029534414 RMS 0.008496079 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 = 0.000003310 at pt 27 Maximum DWI gradient std dev = 0.004621873 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59417 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821018 0.150871 -0.739985 2 6 0 -1.960589 1.183220 -0.466811 3 6 0 -0.804141 0.975806 0.356127 4 6 0 -0.542195 -0.323069 0.874753 5 6 0 -1.463109 -1.383311 0.569819 6 6 0 -2.563534 -1.151221 -0.213426 7 1 0 -3.700720 0.298819 -1.362211 8 1 0 -2.137784 2.178858 -0.872683 9 1 0 -1.254702 -2.377767 0.961544 10 1 0 -3.258423 -1.956233 -0.453847 11 16 0 1.999330 -0.273291 -0.227241 12 8 0 1.617384 1.199344 -0.374751 13 8 0 1.764144 -1.363137 -1.134653 14 6 0 0.718017 -0.608798 1.478472 15 1 0 1.167806 0.119551 2.147630 16 1 0 0.902103 -1.619180 1.829673 17 6 0 0.219775 1.968030 0.463102 18 1 0 0.792412 2.078698 1.384083 19 1 0 0.138386 2.883872 -0.118172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371389 0.000000 3 C 2.439216 1.434441 0.000000 4 C 2.832849 2.465875 1.422907 0.000000 5 C 2.431711 2.812324 2.458726 1.437073 0.000000 6 C 1.427937 2.424326 2.818528 2.440447 1.370502 7 H 1.087625 2.147547 3.435283 3.920081 3.401354 8 H 2.144097 1.089691 2.176216 3.443701 3.901929 9 H 3.426741 3.901166 3.437438 2.176461 1.088955 10 H 2.170964 3.397161 3.908505 3.436612 2.144595 11 S 4.866064 4.226083 3.124101 2.770600 3.722356 12 O 4.575162 3.579194 2.539278 2.922804 4.129377 13 O 4.844759 4.561095 3.780101 3.230891 3.649766 14 C 4.245399 3.764357 2.467304 1.426272 2.486529 15 H 4.924431 4.213496 2.798433 2.177207 3.416108 16 H 4.857762 4.617606 3.437522 2.162816 2.690184 17 C 3.741111 2.496929 1.429810 2.449325 3.751663 18 H 4.613574 3.436089 2.195916 2.794473 4.211402 19 H 4.076030 2.723869 2.180374 3.425428 4.609443 6 7 8 9 10 6 C 0.000000 7 H 2.171524 0.000000 8 H 3.421302 2.493381 0.000000 9 H 2.144297 4.306617 4.990696 0.000000 10 H 1.090284 2.471035 4.304676 2.489161 0.000000 11 S 4.646578 5.840038 4.852355 4.053486 5.525181 12 O 4.799089 5.483452 3.912630 4.778104 5.808392 13 O 4.429714 5.716521 5.276305 3.812734 5.103082 14 C 3.731664 5.330899 4.631906 2.699645 4.621852 15 H 4.594817 6.004470 4.928485 3.675859 5.537876 16 H 4.050170 5.920543 5.564956 2.445590 4.757946 17 C 4.234882 4.635549 2.717877 4.616110 5.323392 18 H 4.924103 5.558627 3.699875 4.922326 6.005658 19 H 4.857099 4.792584 2.499456 5.548992 5.922635 11 12 13 14 15 11 S 0.000000 12 O 1.528495 0.000000 13 O 1.437524 2.676808 0.000000 14 C 2.159580 2.740926 2.914075 0.000000 15 H 2.546718 2.780374 3.650667 1.086543 0.000000 16 H 2.691880 3.648998 3.097725 1.085404 1.787423 17 C 2.943961 1.801717 4.004319 2.814119 2.674560 18 H 3.095944 2.132449 4.374303 2.690182 2.135927 19 H 3.666427 2.256302 4.659764 3.883811 3.719548 16 17 18 19 16 H 0.000000 17 C 3.898867 0.000000 18 H 3.726243 1.090122 0.000000 19 H 4.965364 1.087782 1.825603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087701 0.8304897 0.7001596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1276872874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216143394896E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565899 -0.002680961 0.001741408 2 6 0.003720099 0.000675944 0.003667854 3 6 -0.001072000 -0.006999647 -0.004800967 4 6 -0.003542146 -0.000573326 -0.006245391 5 6 0.001693042 0.002323865 0.002581304 6 6 -0.002194833 0.002712494 -0.000950646 7 1 0.000096577 0.000179030 0.000022746 8 1 0.000227785 -0.000050180 0.000143370 9 1 0.000023033 0.000102379 0.000011681 10 1 0.000108209 -0.000029561 -0.000008334 11 16 -0.012593633 -0.006031536 0.025579661 12 8 -0.034839197 0.024269878 0.017571201 13 8 -0.003911510 0.001695497 0.000939823 14 6 0.018872562 0.001085503 -0.019438601 15 1 -0.000925438 -0.000530722 0.000801782 16 1 0.000494870 0.000007308 -0.000986881 17 6 0.034246157 -0.015901917 -0.019925751 18 1 -0.001654445 0.000895119 0.000844226 19 1 0.001816768 -0.001149166 -0.001548484 ------------------------------------------------------------------- Cartesian Forces: Max 0.034839197 RMS 0.010038172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005448 at pt 28 Maximum DWI gradient std dev = 0.003862134 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85991 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821356 0.149315 -0.738947 2 6 0 -1.958448 1.183653 -0.464651 3 6 0 -0.804688 0.971817 0.353223 4 6 0 -0.544183 -0.323528 0.871111 5 6 0 -1.462141 -1.381995 0.571339 6 6 0 -2.564837 -1.149648 -0.213961 7 1 0 -3.700018 0.300071 -1.362073 8 1 0 -2.136263 2.178558 -0.871717 9 1 0 -1.254622 -2.377131 0.961623 10 1 0 -3.257693 -1.956477 -0.453922 11 16 0 1.996599 -0.274649 -0.221609 12 8 0 1.602136 1.210124 -0.367079 13 8 0 1.762400 -1.362376 -1.134231 14 6 0 0.728904 -0.608224 1.467168 15 1 0 1.161729 0.116083 2.153093 16 1 0 0.905656 -1.619199 1.822718 17 6 0 0.239723 1.958673 0.451353 18 1 0 0.781511 2.085088 1.390413 19 1 0 0.150629 2.876064 -0.128625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374664 0.000000 3 C 2.436451 1.430019 0.000000 4 C 2.828671 2.460894 1.419151 0.000000 5 C 2.430890 2.811075 2.453619 1.432781 0.000000 6 C 1.424330 2.423808 2.814327 2.437806 1.373543 7 H 1.087686 2.149220 3.431678 3.916028 3.402282 8 H 2.145881 1.089567 2.174809 3.439855 3.900562 9 H 3.424839 3.899847 3.433372 2.174902 1.088890 10 H 2.169329 3.398318 3.904308 3.432982 2.145972 11 S 4.864162 4.222335 3.119506 2.766225 3.717238 12 O 4.564086 3.562019 2.523574 2.914085 4.121832 13 O 4.842755 4.557994 3.775039 3.228146 3.647878 14 C 4.247958 3.763589 2.467652 1.434254 2.490363 15 H 4.922393 4.210438 2.799751 2.178731 3.410406 16 H 4.855963 4.614231 3.434830 2.164798 2.688619 17 C 3.749772 2.504331 1.440246 2.449316 3.751106 18 H 4.611077 3.429464 2.197991 2.797959 4.210168 19 H 4.079258 2.724954 2.184254 3.423394 4.606739 6 7 8 9 10 6 C 0.000000 7 H 2.169903 0.000000 8 H 3.419542 2.492888 0.000000 9 H 2.146014 4.306615 4.989261 0.000000 10 H 1.090231 2.472326 4.304726 2.488576 0.000000 11 S 4.644607 5.838014 4.849888 4.048568 5.521784 12 O 4.791203 5.470927 3.894631 4.774402 5.801107 13 O 4.429123 5.714337 5.273206 3.811135 5.100697 14 C 3.737387 5.333380 4.630952 2.705361 4.626156 15 H 4.592636 6.002234 4.927477 3.670758 5.533834 16 H 4.051279 5.919351 5.562033 2.445965 4.757133 17 C 4.239087 4.643386 2.728401 4.614395 5.327273 18 H 4.922964 5.553968 3.693152 4.923525 6.004247 19 H 4.856685 4.794227 2.503713 5.546118 5.922494 11 12 13 14 15 11 S 0.000000 12 O 1.543150 0.000000 13 O 1.439055 2.689230 0.000000 14 C 2.137824 2.726424 2.898989 0.000000 15 H 2.547330 2.782473 3.654195 1.087406 0.000000 16 H 2.679038 3.644909 3.089258 1.086153 1.784916 17 C 2.920140 1.756794 3.982711 2.803594 2.672294 18 H 3.105384 2.127856 4.384174 2.694919 2.145514 19 H 3.652840 2.222406 4.644720 3.875722 3.721029 16 17 18 19 16 H 0.000000 17 C 3.889123 0.000000 18 H 3.731493 1.091489 0.000000 19 H 4.958346 1.088998 1.825138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147417 0.8329276 0.7013564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3812973458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272564033901E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-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 -0.000644425 -0.002851120 0.002012776 2 6 0.003940986 0.000878290 0.004099789 3 6 -0.000642611 -0.007018039 -0.005774238 4 6 -0.003331194 -0.001340412 -0.006768788 5 6 0.001742513 0.002394508 0.002887989 6 6 -0.002502918 0.002905106 -0.000938468 7 1 0.000115371 0.000203620 0.000018129 8 1 0.000242165 -0.000045549 0.000156209 9 1 0.000001683 0.000094385 0.000014358 10 1 0.000118697 -0.000038824 -0.000011672 11 16 -0.013791199 -0.007041351 0.028818996 12 8 -0.038536278 0.027605324 0.019335518 13 8 -0.004519456 0.002048588 0.001133623 14 6 0.020349666 0.001082288 -0.021461752 15 1 -0.000948439 -0.000601894 0.000743999 16 1 0.000598597 -0.000011341 -0.001149646 17 6 0.037740458 -0.018044864 -0.022238270 18 1 -0.001821737 0.000990154 0.000730768 19 1 0.001888119 -0.001208869 -0.001609320 ------------------------------------------------------------------- Cartesian Forces: Max 0.038536278 RMS 0.011140094 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 = 0.000006604 at pt 28 Maximum DWI gradient std dev = 0.003243732 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12565 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821698 0.147846 -0.737854 2 6 0 -1.956397 1.184151 -0.462477 3 6 0 -0.804886 0.968223 0.350053 4 6 0 -0.545804 -0.324373 0.867531 5 6 0 -1.461252 -1.380781 0.572872 6 6 0 -2.566175 -1.148133 -0.214419 7 1 0 -3.699275 0.301373 -1.361957 8 1 0 -2.134793 2.178325 -0.870744 9 1 0 -1.254707 -2.376614 0.961734 10 1 0 -3.256979 -1.956742 -0.453994 11 16 0 1.993863 -0.276064 -0.215826 12 8 0 1.586903 1.221154 -0.359463 13 8 0 1.760563 -1.361507 -1.133756 14 6 0 0.739531 -0.607721 1.455814 15 1 0 1.156164 0.112459 2.157522 16 1 0 0.909614 -1.619364 1.815281 17 6 0 0.259542 1.949066 0.439505 18 1 0 0.770612 2.091394 1.395211 19 1 0 0.162137 2.868598 -0.138478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377862 0.000000 3 C 2.433946 1.425766 0.000000 4 C 2.824880 2.456490 1.416232 0.000000 5 C 2.430127 2.809981 2.449140 1.428589 0.000000 6 C 1.420859 2.423409 2.810646 2.435385 1.376520 7 H 1.087757 2.150810 3.428287 3.912359 3.403227 8 H 2.147637 1.089445 2.173326 3.436567 3.899349 9 H 3.423004 3.898691 3.429931 2.173272 1.088833 10 H 2.167796 3.399528 3.900599 3.429509 2.147283 11 S 4.862288 4.218722 3.114717 2.761504 3.712178 12 O 4.553124 3.544991 2.507597 2.905617 4.114677 13 O 4.840662 4.554864 3.769729 3.224922 3.645962 14 C 4.250343 3.762801 2.468102 1.441682 2.494123 15 H 4.920146 4.207250 2.800891 2.179814 3.404665 16 H 4.854299 4.611062 3.432493 2.166442 2.687286 17 C 3.758272 2.511783 1.450194 2.449554 3.750573 18 H 4.607823 3.422086 2.199105 2.801308 4.208736 19 H 4.082281 2.725899 2.187515 3.421740 4.604198 6 7 8 9 10 6 C 0.000000 7 H 2.168369 0.000000 8 H 3.417920 2.492357 0.000000 9 H 2.147661 4.306630 4.987985 0.000000 10 H 1.090163 2.473682 4.304854 2.487905 0.000000 11 S 4.642677 5.835998 4.847550 4.043781 5.518401 12 O 4.783578 5.458449 3.876675 4.771189 5.794062 13 O 4.428473 5.712012 5.270046 3.809642 5.098246 14 C 3.742915 5.335661 4.629975 2.711103 4.630261 15 H 4.590316 5.999808 4.926317 3.665745 5.529687 16 H 4.052511 5.918270 5.559279 2.446682 4.756462 17 C 4.243223 4.651063 2.739006 4.612719 5.331004 18 H 4.921341 5.548516 3.685578 4.924725 6.002371 19 H 4.856293 4.795628 2.507704 5.543479 5.922315 11 12 13 14 15 11 S 0.000000 12 O 1.558175 0.000000 13 O 1.440559 2.701818 0.000000 14 C 2.116064 2.712574 2.883846 0.000000 15 H 2.546658 2.783874 3.656553 1.088410 0.000000 16 H 2.665605 3.640985 3.080166 1.086998 1.782449 17 C 2.896296 1.711752 3.960822 2.792926 2.669951 18 H 3.113943 2.121917 4.392972 2.699974 2.155447 19 H 3.640069 2.189261 4.630263 3.867809 3.722366 16 17 18 19 16 H 0.000000 17 C 3.879310 0.000000 18 H 3.737045 1.093080 0.000000 19 H 4.951535 1.090455 1.823867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206798 0.8353742 0.7025192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6413898370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333246268126E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680776 -0.002774340 0.002239166 2 6 0.003960206 0.001041382 0.004312946 3 6 0.000113856 -0.006649888 -0.006612133 4 6 -0.002702587 -0.002131197 -0.007043118 5 6 0.001649483 0.002284825 0.003050052 6 6 -0.002686008 0.002923240 -0.000797093 7 1 0.000127655 0.000224180 0.000020460 8 1 0.000244935 -0.000034354 0.000168014 9 1 -0.000029167 0.000078726 0.000023570 10 1 0.000118178 -0.000043526 -0.000009350 11 16 -0.014634737 -0.007608044 0.031253684 12 8 -0.040244925 0.029446904 0.020039695 13 8 -0.005032357 0.002531869 0.001361052 14 6 0.020887511 0.000951283 -0.022741542 15 1 -0.000895721 -0.000653125 0.000604817 16 1 0.000706350 -0.000039346 -0.001300127 17 6 0.039118724 -0.019350878 -0.023492977 18 1 -0.001876832 0.001011877 0.000524965 19 1 0.001856214 -0.001209589 -0.001602080 ------------------------------------------------------------------- Cartesian Forces: Max 0.040244925 RMS 0.011720184 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 = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002858853 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39139 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822041 0.146506 -0.736682 2 6 0 -1.954426 1.184706 -0.460298 3 6 0 -0.804636 0.964967 0.346572 4 6 0 -0.546983 -0.325590 0.863944 5 6 0 -1.460460 -1.379688 0.574417 6 6 0 -2.567545 -1.146683 -0.214766 7 1 0 -3.698502 0.302758 -1.361807 8 1 0 -2.133367 2.178179 -0.869716 9 1 0 -1.254993 -2.376217 0.961921 10 1 0 -3.256317 -1.957008 -0.454031 11 16 0 1.991061 -0.277514 -0.209785 12 8 0 1.571754 1.232339 -0.351960 13 8 0 1.758591 -1.360451 -1.133200 14 6 0 0.749983 -0.607324 1.444242 15 1 0 1.151215 0.108647 2.160825 16 1 0 0.914118 -1.619719 1.807162 17 6 0 0.279075 1.939255 0.427572 18 1 0 0.759878 2.097494 1.398427 19 1 0 0.172903 2.861448 -0.147873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380942 0.000000 3 C 2.431716 1.421740 0.000000 4 C 2.821482 2.452652 1.414070 0.000000 5 C 2.429435 2.809049 2.445287 1.424566 0.000000 6 C 1.417569 2.423132 2.807492 2.433203 1.379398 7 H 1.087833 2.152290 3.425134 3.909074 3.404177 8 H 2.149341 1.089327 2.171813 3.433810 3.898301 9 H 3.421260 3.897703 3.427096 2.171624 1.088782 10 H 2.166393 3.400783 3.897389 3.426233 2.148512 11 S 4.860387 4.215177 3.109535 2.756243 3.707123 12 O 4.542299 3.528166 2.491318 2.897345 4.107941 13 O 4.838423 4.551606 3.763964 3.221054 3.643983 14 C 4.252534 3.761977 2.468565 1.448531 2.497839 15 H 4.917697 4.203951 2.801812 2.180446 3.398923 16 H 4.852790 4.608114 3.430457 2.167775 2.686242 17 C 3.766478 2.519164 1.459530 2.449962 3.750058 18 H 4.603823 3.414014 2.199254 2.804442 4.207100 19 H 4.085008 2.726647 2.190136 3.420412 4.601827 6 7 8 9 10 6 C 0.000000 7 H 2.166943 0.000000 8 H 3.416456 2.491788 0.000000 9 H 2.149218 4.306664 4.986879 0.000000 10 H 1.090084 2.475102 4.305065 2.487157 0.000000 11 S 4.640729 5.833952 4.845291 4.039099 5.515010 12 O 4.776228 5.446055 3.858836 4.768486 5.787281 13 O 4.427715 5.709500 5.266751 3.808280 5.095729 14 C 3.748227 5.337713 4.628946 2.716901 4.634169 15 H 4.587860 5.997197 4.925001 3.660842 5.525463 16 H 4.053879 5.917309 5.556696 2.447809 4.755973 17 C 4.247217 4.658446 2.749531 4.611095 5.334518 18 H 4.919229 5.542303 3.677207 4.925884 6.000034 19 H 4.855886 4.796697 2.511333 5.541089 5.922060 11 12 13 14 15 11 S 0.000000 12 O 1.573431 0.000000 13 O 1.442044 2.714369 0.000000 14 C 2.094004 2.699260 2.868396 0.000000 15 H 2.544456 2.784533 3.657561 1.089538 0.000000 16 H 2.651301 3.637103 3.070192 1.087931 1.780039 17 C 2.872487 1.666859 3.938659 2.782164 2.667569 18 H 3.121349 2.114589 4.400448 2.705224 2.165620 19 H 3.628031 2.156950 4.616243 3.860081 3.723587 16 17 18 19 16 H 0.000000 17 C 3.869476 0.000000 18 H 3.742796 1.094884 0.000000 19 H 4.944938 1.092176 1.821870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266818 0.8378577 0.7036623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9116016187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395241434665E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677787 -0.002479665 0.002421683 2 6 0.003813863 0.001149043 0.004316186 3 6 0.001073530 -0.006074375 -0.007268238 4 6 -0.001775175 -0.002834272 -0.007147010 5 6 0.001440742 0.002022749 0.003072810 6 6 -0.002746177 0.002795703 -0.000540931 7 1 0.000131874 0.000240185 0.000031522 8 1 0.000236937 -0.000018044 0.000180861 9 1 -0.000066575 0.000058230 0.000040181 10 1 0.000105883 -0.000042078 -0.000000365 11 16 -0.015100614 -0.007750133 0.032864500 12 8 -0.039743269 0.029634160 0.019553331 13 8 -0.005450772 0.003129890 0.001611854 14 6 0.020608497 0.000693780 -0.023301827 15 1 -0.000782652 -0.000684797 0.000413759 16 1 0.000806260 -0.000075918 -0.001426456 17 6 0.038229147 -0.019582561 -0.023559140 18 1 -0.001824911 0.000967328 0.000272228 19 1 0.001721199 -0.001149224 -0.001534947 ------------------------------------------------------------------- Cartesian Forces: Max 0.039743269 RMS 0.011746549 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= -0.0023822663 Current lowest Hessian eigenvalue = 0.0002669562 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007315 at pt 19 Maximum DWI gradient std dev = 0.002620860 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65713 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822383 0.145329 -0.735394 2 6 0 -1.952514 1.185314 -0.458107 3 6 0 -0.803856 0.961950 0.342707 4 6 0 -0.547659 -0.327174 0.860235 5 6 0 -1.459778 -1.378732 0.575984 6 6 0 -2.568954 -1.145288 -0.214965 7 1 0 -3.697713 0.304265 -1.361557 8 1 0 -2.131978 2.178139 -0.868571 9 1 0 -1.255528 -2.375943 0.962239 10 1 0 -3.255746 -1.957249 -0.453989 11 16 0 1.988130 -0.278996 -0.203342 12 8 0 1.556812 1.243586 -0.344672 13 8 0 1.756417 -1.359116 -1.132529 14 6 0 0.760399 -0.607077 1.432232 15 1 0 1.146954 0.104572 2.162945 16 1 0 0.919310 -1.620331 1.798132 17 6 0 0.298116 1.929354 0.415589 18 1 0 0.749397 2.103325 1.400078 19 1 0 0.182840 2.854634 -0.156938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383882 0.000000 3 C 2.429737 1.417960 0.000000 4 C 2.818449 2.449339 1.412555 0.000000 5 C 2.428819 2.808285 2.442017 1.420751 0.000000 6 C 1.414484 2.422979 2.804822 2.431255 1.382160 7 H 1.087908 2.153646 3.422204 3.906138 3.405128 8 H 2.150979 1.089215 2.170304 3.431535 3.897425 9 H 3.419620 3.896886 3.424815 2.170008 1.088733 10 H 2.165138 3.402078 3.894639 3.423166 2.149657 11 S 4.858411 4.211625 3.103756 2.750226 3.702004 12 O 4.531686 3.511643 2.474785 2.889271 4.101704 13 O 4.835957 4.548092 3.757481 3.216330 3.641883 14 C 4.254532 3.761110 2.468968 1.454834 2.501559 15 H 4.915044 4.200550 2.802502 2.180635 3.393182 16 H 4.851450 4.605391 3.428664 2.168848 2.685530 17 C 3.774257 2.526316 1.468170 2.450503 3.749580 18 H 4.599086 3.405278 2.198491 2.807331 4.205271 19 H 4.087335 2.727098 2.192137 3.419381 4.599647 6 7 8 9 10 6 C 0.000000 7 H 2.165635 0.000000 8 H 3.415160 2.491177 0.000000 9 H 2.150676 4.306717 4.985949 0.000000 10 H 1.089998 2.476582 4.305364 2.486339 0.000000 11 S 4.638708 5.831849 4.843070 4.034486 5.511587 12 O 4.769224 5.433822 3.841229 4.766368 5.780831 13 O 4.426792 5.706735 5.263218 3.807073 5.093129 14 C 3.753335 5.339529 4.627847 2.722819 4.637911 15 H 4.585256 5.994396 4.923532 3.656031 5.521160 16 H 4.055392 5.916469 5.554281 2.449405 4.755697 17 C 4.251013 4.665384 2.759768 4.609579 5.337769 18 H 4.916635 5.535344 3.668063 4.926993 5.997248 19 H 4.855421 4.797309 2.514448 5.538988 5.921682 11 12 13 14 15 11 S 0.000000 12 O 1.588793 0.000000 13 O 1.443516 2.726650 0.000000 14 C 2.071246 2.686375 2.852300 0.000000 15 H 2.540475 2.784507 3.657045 1.090784 0.000000 16 H 2.635801 3.633185 3.059045 1.088953 1.777695 17 C 2.848865 1.622526 3.916292 2.771417 2.665260 18 H 3.127437 2.105996 4.406436 2.710615 2.176013 19 H 3.616747 2.125681 4.602565 3.852593 3.724810 16 17 18 19 16 H 0.000000 17 C 3.859737 0.000000 18 H 3.748723 1.096877 0.000000 19 H 4.938622 1.094174 1.819272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328490 0.8404074 0.7047954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1948598642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455523110962E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643381 -0.002014255 0.002563543 2 6 0.003539630 0.001190424 0.004129383 3 6 0.002084885 -0.005445562 -0.007713117 4 6 -0.000675122 -0.003381663 -0.007154629 5 6 0.001152235 0.001644382 0.002969466 6 6 -0.002696223 0.002560287 -0.000190765 7 1 0.000126826 0.000251126 0.000052383 8 1 0.000219193 0.000001811 0.000196351 9 1 -0.000107233 0.000035752 0.000064386 10 1 0.000081616 -0.000033265 0.000016242 11 16 -0.015130771 -0.007533806 0.033644473 12 8 -0.036906462 0.028115329 0.017793461 13 8 -0.005784080 0.003812706 0.001869101 14 6 0.019644396 0.000316280 -0.023170712 15 1 -0.000628574 -0.000700130 0.000200819 16 1 0.000885754 -0.000120274 -0.001517759 17 6 0.035032064 -0.018543110 -0.022355926 18 1 -0.001683109 0.000871664 0.000019720 19 1 0.001488357 -0.001027694 -0.001416420 ------------------------------------------------------------------- Cartesian Forces: Max 0.036906462 RMS 0.011215967 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92285 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822727 0.144352 -0.733929 2 6 0 -1.950627 1.185975 -0.455889 3 6 0 -0.802458 0.959035 0.338334 4 6 0 -0.547746 -0.329153 0.856229 5 6 0 -1.459215 -1.377933 0.577589 6 6 0 -2.570426 -1.143933 -0.214960 7 1 0 -3.696929 0.305954 -1.361113 8 1 0 -2.130619 2.178234 -0.867214 9 1 0 -1.256379 -2.375794 0.962771 10 1 0 -3.255329 -1.957421 -0.453802 11 16 0 1.985000 -0.280525 -0.196282 12 8 0 1.542295 1.254790 -0.337778 13 8 0 1.753937 -1.357370 -1.131697 14 6 0 0.770977 -0.607051 1.419479 15 1 0 1.143441 0.100087 2.163813 16 1 0 0.925365 -1.621309 1.787872 17 6 0 0.316343 1.919579 0.403632 18 1 0 0.739176 2.108885 1.400224 19 1 0 0.191762 2.848232 -0.165803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386666 0.000000 3 C 2.427950 1.414421 0.000000 4 C 2.815732 2.446496 1.411567 0.000000 5 C 2.428290 2.807701 2.439260 1.417165 0.000000 6 C 1.411616 2.422946 2.802556 2.429516 1.384803 7 H 1.087982 2.154864 3.419444 3.903501 3.406083 8 H 2.152546 1.089111 2.168825 3.429684 3.896737 9 H 3.418095 3.896252 3.423017 2.168467 1.088685 10 H 2.164038 3.403408 3.892271 3.420299 2.150721 11 S 4.856317 4.207990 3.097135 2.743164 3.696728 12 O 4.521441 3.495597 2.458143 2.881458 4.096119 13 O 4.833140 4.544130 3.749917 3.210424 3.639565 14 C 4.256346 3.760197 2.469250 1.460653 2.505353 15 H 4.912164 4.197053 2.802979 2.180398 3.387398 16 H 4.850282 4.602895 3.427055 2.169719 2.685189 17 C 3.781432 2.533003 1.476016 2.451181 3.749193 18 H 4.593599 3.395874 2.196907 2.810005 4.203279 19 H 4.089118 2.727102 2.193557 3.418655 4.597698 6 7 8 9 10 6 C 0.000000 7 H 2.164450 0.000000 8 H 3.414038 2.490521 0.000000 9 H 2.152035 4.306796 4.985209 0.000000 10 H 1.089908 2.478121 4.305754 2.485462 0.000000 11 S 4.636564 5.829675 4.840864 4.029899 5.508116 12 O 4.762713 5.421898 3.824049 4.764992 5.774856 13 O 4.425616 5.703615 5.259299 3.806046 5.090417 14 C 3.758272 5.341110 4.626666 2.728957 4.641532 15 H 4.582462 5.991383 4.921919 3.651249 5.516741 16 H 4.057066 5.915746 5.552031 2.451539 4.755658 17 C 4.254549 4.671666 2.769399 4.608287 5.340707 18 H 4.913564 5.527619 3.658115 4.928078 5.994024 19 H 4.854841 4.797277 2.516810 5.537259 5.921122 11 12 13 14 15 11 S 0.000000 12 O 1.604120 0.000000 13 O 1.444986 2.738335 0.000000 14 C 2.047231 2.673824 2.835081 0.000000 15 H 2.534391 2.783950 3.654760 1.092157 0.000000 16 H 2.618663 3.629179 3.046322 1.090077 1.775413 17 C 2.825734 1.579428 3.893880 2.760887 2.663246 18 H 3.132123 2.096456 4.410815 2.716191 2.186726 19 H 3.606349 2.095847 4.589165 3.845464 3.726272 16 17 18 19 16 H 0.000000 17 C 3.850314 0.000000 18 H 3.754902 1.099009 0.000000 19 H 4.932729 1.096437 1.816242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392988 0.8430580 0.7059236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4935024251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511125015728E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589502 -0.001430182 0.002665441 2 6 0.003162526 0.001155984 0.003769076 3 6 0.002994992 -0.004865192 -0.007919732 4 6 0.000486870 -0.003744299 -0.007119331 5 6 0.000820514 0.001184378 0.002750769 6 6 -0.002551943 0.002253406 0.000233225 7 1 0.000110988 0.000256162 0.000083813 8 1 0.000192310 0.000023710 0.000215421 9 1 -0.000147757 0.000013790 0.000095856 10 1 0.000045098 -0.000016119 0.000042002 11 16 -0.014620497 -0.007035491 0.033553641 12 8 -0.031712600 0.024926753 0.014738574 13 8 -0.006044024 0.004540611 0.002108285 14 6 0.018085112 -0.000173843 -0.022340808 15 1 -0.000453331 -0.000703766 -0.000006915 16 1 0.000931626 -0.000172077 -0.001563310 17 6 0.029594605 -0.016108893 -0.019860602 18 1 -0.001473504 0.000743435 -0.000191401 19 1 0.001168519 -0.000848368 -0.001254004 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553641 RMS 0.010155152 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002790073 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18853 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823087 0.143629 -0.732189 2 6 0 -1.948732 1.186686 -0.453623 3 6 0 -0.800324 0.956032 0.333247 4 6 0 -0.547096 -0.331612 0.851644 5 6 0 -1.458788 -1.377327 0.579261 6 6 0 -2.572003 -1.142584 -0.214662 7 1 0 -3.696200 0.307912 -1.360317 8 1 0 -2.129294 2.178514 -0.865487 9 1 0 -1.257658 -2.375782 0.963653 10 1 0 -3.255180 -1.957450 -0.453343 11 16 0 1.981596 -0.282139 -0.188282 12 8 0 1.528611 1.265789 -0.331601 13 8 0 1.750967 -1.355005 -1.130633 14 6 0 0.781978 -0.607373 1.405554 15 1 0 1.140757 0.094919 2.163318 16 1 0 0.932519 -1.622853 1.775903 17 6 0 0.333194 1.910322 0.391853 18 1 0 0.729154 2.114242 1.398947 19 1 0 0.199313 2.842409 -0.174603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389268 0.000000 3 C 2.426257 1.411101 0.000000 4 C 2.813275 2.444082 1.410988 0.000000 5 C 2.427863 2.807322 2.436937 1.413823 0.000000 6 C 1.408979 2.423029 2.800578 2.427948 1.387323 7 H 1.088053 2.155918 3.416770 3.901105 3.407052 8 H 2.154037 1.089016 2.167391 3.428210 3.896265 9 H 3.416706 3.895822 3.421630 2.167043 1.088633 10 H 2.163097 3.404761 3.890169 3.417610 2.151706 11 S 4.854080 4.204204 3.089359 2.734626 3.691179 12 O 4.511872 3.480382 2.441703 2.874077 4.091489 13 O 4.829764 4.539416 3.740711 3.202787 3.636861 14 C 4.257986 3.759250 2.469364 1.466048 2.509307 15 H 4.909012 4.193480 2.803296 2.179740 3.381476 16 H 4.849284 4.600641 3.425587 2.170441 2.685253 17 C 3.787715 2.538831 1.482892 2.452058 3.748994 18 H 4.587317 3.385771 2.194646 2.812571 4.201194 19 H 4.090136 2.726420 2.194448 3.418292 4.596061 6 7 8 9 10 6 C 0.000000 7 H 2.163396 0.000000 8 H 3.413100 2.489820 0.000000 9 H 2.153301 4.306917 4.984688 0.000000 10 H 1.089819 2.479710 4.306236 2.484547 0.000000 11 S 4.634256 5.827452 4.838681 4.025303 5.504612 12 O 4.756992 5.410585 3.807672 4.764664 5.769640 13 O 4.424047 5.699971 5.254758 3.805239 5.087550 14 C 3.763076 5.342459 4.625397 2.735446 4.645089 15 H 4.579387 5.988115 4.920189 3.646362 5.512113 16 H 4.058901 5.915130 5.549957 2.454287 4.755871 17 C 4.257730 4.676947 2.777891 4.607435 5.343261 18 H 4.910019 5.519069 3.647261 4.929221 5.990373 19 H 4.854066 4.796312 2.518032 5.536055 5.920292 11 12 13 14 15 11 S 0.000000 12 O 1.619203 0.000000 13 O 1.446464 2.748901 0.000000 14 C 2.021181 2.661561 2.816050 0.000000 15 H 2.525709 2.783162 3.650308 1.093683 0.000000 16 H 2.599250 3.625073 3.031427 1.091339 1.773188 17 C 2.803689 1.538775 3.871744 2.750961 2.661942 18 H 3.135370 2.086576 4.413451 2.722135 2.198032 19 H 3.597154 2.068190 4.576014 3.838931 3.728390 16 17 18 19 16 H 0.000000 17 C 3.841629 0.000000 18 H 3.761560 1.101184 0.000000 19 H 4.927538 1.098900 1.813013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461753 0.8458504 0.7070433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8086696100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559375519946E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535083 -0.000784607 0.002721670 2 6 0.002690979 0.001035988 0.003243129 3 6 0.003657554 -0.004377319 -0.007849769 4 6 0.001609119 -0.003917598 -0.007068446 5 6 0.000482563 0.000673866 0.002419364 6 6 -0.002330617 0.001907220 0.000711925 7 1 0.000081864 0.000253606 0.000126453 8 1 0.000156126 0.000046038 0.000237737 9 1 -0.000184408 -0.000005555 0.000133284 10 1 -0.000004396 0.000010080 0.000079589 11 16 -0.013405270 -0.006314687 0.032477748 12 8 -0.024373512 0.020259037 0.010517575 13 8 -0.006238873 0.005260516 0.002292402 14 6 0.015956901 -0.000770966 -0.020735953 15 1 -0.000277741 -0.000700558 -0.000182836 16 1 0.000928181 -0.000231581 -0.001549946 17 6 0.022222674 -0.012324043 -0.016188097 18 1 -0.001218866 0.000602504 -0.000330563 19 1 0.000782805 -0.000621941 -0.001055264 ------------------------------------------------------------------- Cartesian Forces: Max 0.032477748 RMS 0.008653022 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 = 0.000007034 at pt 29 Maximum DWI gradient std dev = 0.003424415 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45407 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823500 0.143252 -0.730015 2 6 0 -1.946808 1.187430 -0.451310 3 6 0 -0.797294 0.952684 0.327142 4 6 0 -0.545444 -0.334723 0.846023 5 6 0 -1.458520 -1.376998 0.581013 6 6 0 -2.573753 -1.141200 -0.213894 7 1 0 -3.695658 0.310262 -1.358869 8 1 0 -2.128048 2.179063 -0.863132 9 1 0 -1.259550 -2.375935 0.965116 10 1 0 -3.255534 -1.957190 -0.452340 11 16 0 1.977884 -0.283887 -0.178878 12 8 0 1.516559 1.276268 -0.326735 13 8 0 1.747193 -1.351668 -1.129239 14 6 0 0.793651 -0.608290 1.389967 15 1 0 1.139010 0.088584 2.161321 16 1 0 0.941016 -1.625343 1.761560 17 6 0 0.347632 1.902316 0.380568 18 1 0 0.719254 2.119536 1.396335 19 1 0 0.204819 2.837489 -0.183453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391608 0.000000 3 C 2.424515 1.408005 0.000000 4 C 2.811031 2.442099 1.410703 0.000000 5 C 2.427576 2.807207 2.434972 1.410771 0.000000 6 C 1.406617 2.423210 2.798728 2.426492 1.389685 7 H 1.088122 2.156748 3.414067 3.898898 3.408046 8 H 2.155435 1.088936 2.166025 3.427093 3.896074 9 H 3.415510 3.895659 3.420584 2.165797 1.088576 10 H 2.162317 3.406083 3.888175 3.415074 2.152604 11 S 4.851751 4.200263 3.080061 2.724003 3.685268 12 O 4.503607 3.466746 2.426145 2.867492 4.088389 13 O 4.825494 4.533459 3.729007 3.192495 3.633483 14 C 4.259451 3.758328 2.469280 1.471017 2.513482 15 H 4.905537 4.189938 2.803596 2.178665 3.375272 16 H 4.848449 4.598697 3.424252 2.171053 2.685728 17 C 3.792595 2.543136 1.488459 2.453279 3.749168 18 H 4.580193 3.374982 2.191948 2.815261 4.199190 19 H 4.090031 2.724691 2.194864 3.418428 4.594889 6 7 8 9 10 6 C 0.000000 7 H 2.162494 0.000000 8 H 3.412376 2.489091 0.000000 9 H 2.154475 4.307108 4.984454 0.000000 10 H 1.089735 2.481299 4.306804 2.483642 0.000000 11 S 4.631805 5.825331 4.836631 4.020742 5.501217 12 O 4.752635 5.400526 3.792878 4.765946 5.765752 13 O 4.421847 5.695557 5.249225 3.804727 5.084498 14 C 3.767728 5.343570 4.624080 2.742390 4.648605 15 H 4.575874 5.984555 4.918443 3.641133 5.507125 16 H 4.060839 5.914591 5.548123 2.457682 4.756312 17 C 4.260383 4.680649 2.784308 4.607403 5.345309 18 H 4.906030 5.509634 3.635363 4.930606 5.986337 19 H 4.852974 4.793975 2.517490 5.535646 5.919061 11 12 13 14 15 11 S 0.000000 12 O 1.633636 0.000000 13 O 1.447950 2.757399 0.000000 14 C 1.992215 2.649758 2.794325 0.000000 15 H 2.513758 2.782725 3.643075 1.095396 0.000000 16 H 2.576801 3.620990 3.013559 1.092793 1.771033 17 C 2.783916 1.502865 3.850545 2.742437 2.662139 18 H 3.137178 2.077442 4.414118 2.728848 2.210467 19 H 3.589815 2.044164 4.563164 3.833506 3.731911 16 17 18 19 16 H 0.000000 17 C 3.834530 0.000000 18 H 3.769176 1.103209 0.000000 19 H 4.923610 1.101392 1.809925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536248 0.8488140 0.7081287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1371725098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598431454370E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513253 -0.000154619 0.002717003 2 6 0.002125312 0.000824194 0.002559267 3 6 0.003939240 -0.003964314 -0.007450368 4 6 0.002565610 -0.003905984 -0.006994585 5 6 0.000182336 0.000147343 0.001969401 6 6 -0.002058304 0.001552580 0.001218633 7 1 0.000035781 0.000240413 0.000180122 8 1 0.000110194 0.000065954 0.000260124 9 1 -0.000212032 -0.000020505 0.000172435 10 1 -0.000067614 0.000044922 0.000132987 11 16 -0.011260864 -0.005389654 0.030197843 12 8 -0.015691521 0.014663563 0.005634481 13 8 -0.006364990 0.005891701 0.002361295 14 6 0.013232681 -0.001465705 -0.018192252 15 1 -0.000128666 -0.000694924 -0.000295369 16 1 0.000854943 -0.000298903 -0.001459192 17 6 0.013817355 -0.007629930 -0.011794265 18 1 -0.000942180 0.000469747 -0.000383995 19 1 0.000375972 -0.000375879 -0.000833566 ------------------------------------------------------------------- Cartesian Forces: Max 0.030197843 RMS 0.006924452 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 = 0.000005848 at pt 33 Maximum DWI gradient std dev = 0.004439444 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 = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.71925 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824063 0.143359 -0.727201 2 6 0 -1.944918 1.188143 -0.449057 3 6 0 -0.793242 0.948719 0.319721 4 6 0 -0.542429 -0.338710 0.838746 5 6 0 -1.458442 -1.377108 0.582778 6 6 0 -2.575768 -1.139741 -0.212358 7 1 0 -3.695648 0.313104 -1.356235 8 1 0 -2.127039 2.179993 -0.859804 9 1 0 -1.262289 -2.376296 0.967488 10 1 0 -3.256871 -1.956372 -0.450227 11 16 0 1.974061 -0.285777 -0.167674 12 8 0 1.507529 1.285626 -0.324098 13 8 0 1.742159 -1.346855 -1.127426 14 6 0 0.805853 -0.610264 1.372679 15 1 0 1.138208 0.080345 2.157925 16 1 0 0.950717 -1.629440 1.744388 17 6 0 0.358026 1.896740 0.370323 18 1 0 0.709587 2.124962 1.392488 19 1 0 0.207246 2.834011 -0.192350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393496 0.000000 3 C 2.422578 1.405241 0.000000 4 C 2.808992 2.440634 1.410591 0.000000 5 C 2.427506 2.807464 2.433343 1.408143 0.000000 6 C 1.404657 2.423436 2.796814 2.425064 1.391762 7 H 1.088190 2.157248 3.411275 3.896870 3.409059 8 H 2.156688 1.088874 2.164793 3.426357 3.896284 9 H 3.414641 3.895871 3.419843 2.164839 1.088510 10 H 2.161692 3.407227 3.886109 3.412694 2.153369 11 S 4.849662 4.196429 3.069120 2.710794 3.679165 12 O 4.497772 3.456083 2.412789 2.862342 4.087732 13 O 4.819885 4.525587 3.713778 3.178290 3.628988 14 C 4.260720 3.757624 2.469059 1.475361 2.517742 15 H 4.901787 4.186794 2.804205 2.177242 3.368657 16 H 4.847735 4.597248 3.423152 2.171557 2.686458 17 C 3.795338 2.545004 1.492220 2.455092 3.750036 18 H 4.572364 3.363825 2.189263 2.818485 4.197674 19 H 4.088338 2.721506 2.194885 3.419259 4.594438 6 7 8 9 10 6 C 0.000000 7 H 2.161793 0.000000 8 H 3.411917 2.488424 0.000000 9 H 2.155535 4.307412 4.984632 0.000000 10 H 1.089665 2.482720 4.307411 2.482864 0.000000 11 S 4.629491 5.823825 4.835089 4.016568 5.498488 12 O 4.750600 5.392973 3.781131 4.769670 5.764197 13 O 4.418680 5.690128 5.242229 3.804618 5.081379 14 C 3.772008 5.344445 4.622918 2.749592 4.651959 15 H 4.571703 5.980775 4.917016 3.635191 5.501582 16 H 4.062605 5.914056 5.546727 2.461456 4.756787 17 C 4.262262 4.682006 2.787291 4.608781 5.346705 18 H 4.901772 5.499491 3.622470 4.932570 5.982113 19 H 4.851420 4.789800 2.514382 5.536430 5.917295 11 12 13 14 15 11 S 0.000000 12 O 1.646642 0.000000 13 O 1.449410 2.762308 0.000000 14 C 1.960278 2.639280 2.769433 0.000000 15 H 2.498221 2.783799 3.632519 1.097275 0.000000 16 H 2.551204 3.617497 2.992249 1.094474 1.769048 17 C 2.768463 1.475479 3.831447 2.736847 2.665238 18 H 3.137621 2.070716 4.412447 2.736992 2.224875 19 H 3.585432 2.026225 4.550820 3.830232 3.738069 16 17 18 19 16 H 0.000000 17 C 3.830572 0.000000 18 H 3.778560 1.104763 0.000000 19 H 4.922002 1.103546 1.807431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616295 0.8518833 0.7090980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4627878259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628160464968E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576469 0.000339033 0.002631984 2 6 0.001496801 0.000535648 0.001767974 3 6 0.003766605 -0.003546762 -0.006699899 4 6 0.003156130 -0.003712606 -0.006829578 5 6 -0.000024061 -0.000337399 0.001402086 6 6 -0.001792263 0.001224268 0.001694692 7 1 -0.000029296 0.000213265 0.000240774 8 1 0.000056758 0.000077580 0.000272635 9 1 -0.000222631 -0.000029795 0.000201406 10 1 -0.000142004 0.000083793 0.000204530 11 16 -0.008030686 -0.004227484 0.026488534 12 8 -0.007552411 0.009329524 0.001262331 13 8 -0.006391054 0.006313251 0.002227564 14 6 0.009946310 -0.002212223 -0.014565512 15 1 -0.000044775 -0.000688241 -0.000305168 16 1 0.000692621 -0.000369527 -0.001272893 17 6 0.006328720 -0.003191905 -0.007732861 18 1 -0.000673108 0.000365561 -0.000366657 19 1 0.000034815 -0.000165982 -0.000621942 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488534 RMS 0.005315292 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 = 0.000003884 at pt 33 Maximum DWI gradient std dev = 0.004970614 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98378 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824999 0.144017 -0.723610 2 6 0 -1.943258 1.188673 -0.447151 3 6 0 -0.788319 0.944066 0.311024 4 6 0 -0.537945 -0.343651 0.829400 5 6 0 -1.458547 -1.377864 0.584281 6 6 0 -2.578161 -1.138215 -0.209717 7 1 0 -3.696832 0.316348 -1.351709 8 1 0 -2.126578 2.181309 -0.855352 9 1 0 -1.265927 -2.376917 0.970913 10 1 0 -3.259923 -1.954675 -0.446097 11 16 0 1.970876 -0.287627 -0.154969 12 8 0 1.502744 1.293273 -0.324300 13 8 0 1.735471 -1.340132 -1.125284 14 6 0 0.817380 -0.613911 1.355243 15 1 0 1.137706 0.069486 2.154270 16 1 0 0.960265 -1.635936 1.725256 17 6 0 0.363359 1.894447 0.361420 18 1 0 0.700623 2.130688 1.387484 19 1 0 0.206029 2.832286 -0.201286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394705 0.000000 3 C 2.420456 1.403049 0.000000 4 C 2.807182 2.439775 1.410537 0.000000 5 C 2.427734 2.808186 2.432125 1.406124 0.000000 6 C 1.403259 2.423610 2.794745 2.423546 1.393341 7 H 1.088255 2.157359 3.408542 3.895048 3.410034 8 H 2.157709 1.088835 2.163825 3.426013 3.896988 9 H 3.414267 3.896551 3.419428 2.164290 1.088436 10 H 2.161175 3.407967 3.883909 3.410491 2.153914 11 S 4.848720 4.193480 3.057348 2.695608 3.673696 12 O 4.495508 3.449777 2.403030 2.859188 4.090200 13 O 4.812684 4.515282 3.694599 3.159460 3.622953 14 C 4.261808 3.757533 2.468999 1.478668 2.521478 15 H 4.898037 4.184771 2.805711 2.175723 3.361579 16 H 4.846998 4.596543 3.422573 2.171909 2.686833 17 C 3.795645 2.544089 1.494031 2.457731 3.751937 18 H 4.564382 3.353116 2.187187 2.822741 4.197271 19 H 4.084941 2.716863 2.194667 3.420875 4.594920 6 7 8 9 10 6 C 0.000000 7 H 2.161325 0.000000 8 H 3.411747 2.488001 0.000000 9 H 2.156438 4.307847 4.985317 0.000000 10 H 1.089624 2.483660 4.307937 2.482383 0.000000 11 S 4.628200 5.824078 4.834802 4.013681 5.497732 12 O 4.751742 5.389391 3.773937 4.776338 5.766021 13 O 4.414347 5.683759 5.233434 3.804912 5.078673 14 C 3.775407 5.345192 4.622432 2.756097 4.654769 15 H 4.566688 5.977088 4.916621 3.628040 5.495295 16 H 4.063533 5.913347 5.546124 2.464552 4.756716 17 C 4.263306 4.680851 2.786146 4.612007 5.347523 18 H 4.897673 5.489319 3.609147 4.935519 5.978138 19 H 4.849398 4.783904 2.508511 5.538637 5.915044 11 12 13 14 15 11 S 0.000000 12 O 1.657428 0.000000 13 O 1.450756 2.762347 0.000000 14 C 1.928148 2.632098 2.742864 0.000000 15 H 2.480783 2.788228 3.619367 1.099129 0.000000 16 H 2.524780 3.615968 2.968843 1.096294 1.767485 17 C 2.759025 1.459390 3.815165 2.735997 2.672902 18 H 3.137029 2.067575 4.408118 2.747271 2.242221 19 H 3.584786 2.016225 4.538947 3.830510 3.748296 16 17 18 19 16 H 0.000000 17 C 3.831442 0.000000 18 H 3.790641 1.105605 0.000000 19 H 4.923966 1.104958 1.805839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697590 0.8547748 0.7098046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7521615143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000097 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650344680265E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763512 0.000573863 0.002476255 2 6 0.000918951 0.000227404 0.001013022 3 6 0.003244484 -0.003044872 -0.005731771 4 6 0.003167474 -0.003349259 -0.006425921 5 6 -0.000106729 -0.000694175 0.000764057 6 6 -0.001631850 0.000948310 0.002037613 7 1 -0.000104619 0.000175067 0.000297056 8 1 0.000006956 0.000072323 0.000258793 9 1 -0.000208060 -0.000034111 0.000198846 10 1 -0.000215416 0.000114973 0.000284867 11 16 -0.004049037 -0.002822521 0.021581486 12 8 -0.002162291 0.005588014 -0.001257132 13 8 -0.006246692 0.006429601 0.001837131 14 6 0.006464524 -0.002863120 -0.010158137 15 1 -0.000058499 -0.000675129 -0.000197056 16 1 0.000455541 -0.000424188 -0.001005356 17 6 0.001887116 -0.000467610 -0.005172119 18 1 -0.000452643 0.000296719 -0.000326843 19 1 -0.000145698 -0.000051287 -0.000474790 ------------------------------------------------------------------- Cartesian Forces: Max 0.021581486 RMS 0.004041385 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 = 0.000002029 at pt 33 Maximum DWI gradient std dev = 0.004021514 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 4.24812 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826679 0.145071 -0.719187 2 6 0 -1.941991 1.188837 -0.445883 3 6 0 -0.782910 0.938929 0.301355 4 6 0 -0.532534 -0.349357 0.818197 5 6 0 -1.458777 -1.379367 0.585085 6 6 0 -2.581185 -1.136674 -0.205800 7 1 0 -3.699981 0.319776 -1.344684 8 1 0 -2.126875 2.182739 -0.850214 9 1 0 -1.270121 -2.377864 0.974867 10 1 0 -3.265398 -1.951978 -0.439031 11 16 0 1.969435 -0.289044 -0.141789 12 8 0 1.501822 1.299369 -0.326674 13 8 0 1.727031 -1.331313 -1.123159 14 6 0 0.826450 -0.619642 1.340436 15 1 0 1.135794 0.055650 2.152659 16 1 0 0.967381 -1.645270 1.706317 17 6 0 0.365098 1.894591 0.353024 18 1 0 0.692680 2.136821 1.381156 19 1 0 0.202330 2.831592 -0.210926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395283 0.000000 3 C 2.418410 1.401530 0.000000 4 C 2.805550 2.439367 1.410495 0.000000 5 C 2.428208 2.809282 2.431419 1.404702 0.000000 6 C 1.402392 2.423677 2.792692 2.421861 1.394346 7 H 1.088313 2.157229 3.406185 3.893394 3.410879 8 H 2.158467 1.088809 2.163195 3.425934 3.898081 9 H 3.414366 3.897602 3.419373 2.164122 1.088355 10 H 2.160689 3.408250 3.881786 3.408455 2.154200 11 S 4.850212 4.192358 3.046260 2.680496 3.670121 12 O 4.496930 3.447648 2.396735 2.857906 4.095372 13 O 4.804079 4.502397 3.671927 3.136675 3.615214 14 C 4.262885 3.758431 2.469590 1.480752 2.523886 15 H 4.894556 4.184411 2.808725 2.174428 3.353857 16 H 4.845955 4.596582 3.422794 2.172071 2.685909 17 C 3.794456 2.541457 1.494618 2.461185 3.754887 18 H 4.556796 3.343387 2.185928 2.828277 4.198342 19 H 4.080516 2.711450 2.194380 3.423091 4.596203 6 7 8 9 10 6 C 0.000000 7 H 2.161020 0.000000 8 H 3.411769 2.487929 0.000000 9 H 2.157178 4.308341 4.986386 0.000000 10 H 1.089617 2.483935 4.308269 2.482260 0.000000 11 S 4.629333 5.827512 4.836459 4.013081 5.500652 12 O 4.756034 5.390241 3.771190 4.785365 5.771504 13 O 4.409100 5.676938 5.222609 3.805247 5.077165 14 C 3.777585 5.346116 4.623247 2.760543 4.656699 15 H 4.560691 5.973767 4.918004 3.619062 5.487979 16 H 4.062903 5.912214 5.546523 2.465386 4.755313 17 C 4.263970 4.678368 2.782219 4.616764 5.348266 18 H 4.894118 5.479719 3.595971 4.939640 5.974758 19 H 4.847176 4.777306 2.500979 5.541900 5.912673 11 12 13 14 15 11 S 0.000000 12 O 1.666104 0.000000 13 O 1.451954 2.757824 0.000000 14 C 1.900710 2.630206 2.717871 0.000000 15 H 2.465413 2.797839 3.606135 1.100645 0.000000 16 H 2.501791 3.617952 2.946451 1.098017 1.766553 17 C 2.754451 1.452039 3.800057 2.740292 2.685957 18 H 3.135967 2.067055 4.401071 2.760007 2.263369 19 H 3.586895 2.012407 4.526219 3.835006 3.763475 16 17 18 19 16 H 0.000000 17 C 3.837286 0.000000 18 H 3.805969 1.105912 0.000000 19 H 4.929849 1.105669 1.804959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775371 0.8570949 0.7101313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9797867147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667160087169E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038902 0.000569518 0.002308930 2 6 0.000506777 -0.000045956 0.000429098 3 6 0.002619076 -0.002500707 -0.004796092 4 6 0.002639052 -0.002862410 -0.005654879 5 6 -0.000130423 -0.000873055 0.000147428 6 6 -0.001640372 0.000712533 0.002175276 7 1 -0.000170063 0.000138836 0.000337324 8 1 -0.000023064 0.000048009 0.000209585 9 1 -0.000169583 -0.000037641 0.000150941 10 1 -0.000269797 0.000128338 0.000349091 11 16 -0.000293711 -0.001355464 0.016444197 12 8 0.000399185 0.003465456 -0.001910795 13 8 -0.005852569 0.006297064 0.001271518 14 6 0.003456709 -0.003191965 -0.005930605 15 1 -0.000144920 -0.000645010 -0.000034179 16 1 0.000213863 -0.000433423 -0.000722661 17 6 0.000371880 0.000370348 -0.004059368 18 1 -0.000305016 0.000245856 -0.000302250 19 1 -0.000168123 -0.000030327 -0.000412558 ------------------------------------------------------------------- Cartesian Forces: Max 0.016444197 RMS 0.003075119 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 = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003711309 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 = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51262 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829510 0.146263 -0.713870 2 6 0 -1.941128 1.188463 -0.445413 3 6 0 -0.777382 0.933556 0.290980 4 6 0 -0.527161 -0.355458 0.806066 5 6 0 -1.459157 -1.381532 0.584797 6 6 0 -2.585251 -1.135219 -0.200694 7 1 0 -3.705598 0.323328 -1.334875 8 1 0 -2.127731 2.183758 -0.845445 9 1 0 -1.274235 -2.379269 0.978073 10 1 0 -3.273620 -1.948506 -0.428741 11 16 0 1.970452 -0.289654 -0.129140 12 8 0 1.503709 1.304274 -0.329892 13 8 0 1.717162 -1.320382 -1.121492 14 6 0 0.832018 -0.627203 1.330212 15 1 0 1.130835 0.039248 2.154864 16 1 0 0.970626 -1.656970 1.689466 17 6 0 0.365633 1.895390 0.344008 18 1 0 0.685623 2.143223 1.373293 19 1 0 0.198242 2.830549 -0.222383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395519 0.000000 3 C 2.416772 1.400556 0.000000 4 C 2.804059 2.439097 1.410489 0.000000 5 C 2.428696 2.810428 2.431209 1.403710 0.000000 6 C 1.401859 2.423692 2.791051 2.420192 1.394903 7 H 1.088360 2.157071 3.404443 3.891894 3.411479 8 H 2.158979 1.088787 2.162848 3.425921 3.899215 9 H 3.414655 3.898689 3.419615 2.164144 1.088275 10 H 2.160229 3.408282 3.880139 3.406697 2.154297 11 S 4.855056 4.193485 3.036994 2.667772 3.669348 12 O 4.501691 3.448719 2.392967 2.858242 4.102290 13 O 4.794729 4.487145 3.646650 3.111839 3.606128 14 C 4.264190 3.760296 2.471060 1.481871 2.524705 15 H 4.891363 4.185582 2.813386 2.173477 3.345412 16 H 4.844452 4.597011 3.423758 2.172026 2.683283 17 C 3.793085 2.538519 1.494798 2.465137 3.758465 18 H 4.549754 3.334528 2.185195 2.834784 4.200678 19 H 4.076056 2.706121 2.194076 3.425575 4.597841 6 7 8 9 10 6 C 0.000000 7 H 2.160765 0.000000 8 H 3.411838 2.488053 0.000000 9 H 2.157757 4.308746 4.987474 0.000000 10 H 1.089629 2.483730 4.308399 2.482382 0.000000 11 S 4.634062 5.834988 4.840037 4.015023 5.508342 12 O 4.763131 5.395288 3.771822 4.795440 5.780417 13 O 4.403739 5.670418 5.209452 3.804980 5.077632 14 C 3.778820 5.347538 4.625484 2.762253 4.657898 15 H 4.553826 5.970768 4.921283 3.608106 5.479544 16 H 4.060689 5.910609 5.547683 2.463169 4.752412 17 C 4.264858 4.675997 2.777556 4.622113 5.349471 18 H 4.891241 5.470741 3.583210 4.944712 5.972032 19 H 4.845165 4.771139 2.493330 5.545403 5.910649 11 12 13 14 15 11 S 0.000000 12 O 1.672949 0.000000 13 O 1.453038 2.749730 0.000000 14 C 1.881403 2.633955 2.697189 0.000000 15 H 2.455566 2.813065 3.595397 1.101590 0.000000 16 H 2.485263 3.623666 2.927814 1.099407 1.766188 17 C 2.752041 1.448716 3.783585 2.748380 2.703701 18 H 3.134801 2.067350 4.391422 2.774626 2.288182 19 H 3.589581 2.011298 4.510626 3.842952 3.783173 16 17 18 19 16 H 0.000000 17 C 3.846497 0.000000 18 H 3.823959 1.106002 0.000000 19 H 4.938581 1.106047 1.804477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849389 0.8585185 0.7100343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1407038580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680281736389E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320183 0.000467382 0.002179328 2 6 0.000263063 -0.000275764 0.000022130 3 6 0.002051331 -0.002042877 -0.004024940 4 6 0.001890317 -0.002345590 -0.004599282 5 6 -0.000188529 -0.000898782 -0.000343956 6 6 -0.001763176 0.000504491 0.002130005 7 1 -0.000211880 0.000115545 0.000358489 8 1 -0.000027210 0.000014244 0.000135104 9 1 -0.000121584 -0.000045266 0.000071967 10 1 -0.000294004 0.000125464 0.000375107 11 16 0.002267760 -0.000190836 0.012181598 12 8 0.001547595 0.002174779 -0.001626124 13 8 -0.005189196 0.006047156 0.000700348 14 6 0.001431259 -0.003066058 -0.002884052 15 1 -0.000227625 -0.000584447 0.000085731 16 1 0.000045097 -0.000386749 -0.000494624 17 6 0.000181062 0.000247052 -0.003582966 18 1 -0.000218642 0.000198181 -0.000287540 19 1 -0.000115456 -0.000057924 -0.000396322 ------------------------------------------------------------------- Cartesian Forces: Max 0.012181598 RMS 0.002414009 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 = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003714535 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 4.77717 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833696 0.147423 -0.707705 2 6 0 -1.940597 1.187427 -0.445808 3 6 0 -0.772103 0.928118 0.280300 4 6 0 -0.522683 -0.361504 0.794367 5 6 0 -1.459838 -1.384103 0.583340 6 6 0 -2.590581 -1.133971 -0.194762 7 1 0 -3.713614 0.327086 -1.322581 8 1 0 -2.128569 2.183862 -0.842295 9 1 0 -1.277709 -2.381254 0.979224 10 1 0 -3.284143 -1.944717 -0.416061 11 16 0 1.973681 -0.289423 -0.117600 12 8 0 1.507825 1.307972 -0.332820 13 8 0 1.706782 -1.307683 -1.120619 14 6 0 0.834402 -0.635490 1.324403 15 1 0 1.122918 0.021987 2.160366 16 1 0 0.970525 -1.669419 1.675526 17 6 0 0.366286 1.895585 0.334108 18 1 0 0.679190 2.149453 1.364157 19 1 0 0.195262 2.828162 -0.235997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395644 0.000000 3 C 2.415741 1.399947 0.000000 4 C 2.802857 2.438791 1.410532 0.000000 5 C 2.428961 2.811235 2.431292 1.403033 0.000000 6 C 1.401494 2.423714 2.790118 2.418942 1.395201 7 H 1.088397 2.156967 3.403374 3.890715 3.411775 8 H 2.159260 1.088770 2.162664 3.425846 3.900002 9 H 3.414825 3.899438 3.419952 2.164169 1.088212 10 H 2.159863 3.408273 3.879233 3.405490 2.154339 11 S 4.863120 4.196472 3.029862 2.658705 3.671334 12 O 4.509570 3.452378 2.391293 2.860186 4.110188 13 O 4.785788 4.470382 3.620256 3.087546 3.596776 14 C 4.265836 3.762618 2.473031 1.482460 2.524508 15 H 4.888390 4.187543 2.819011 2.172791 3.336874 16 H 4.842809 4.597419 3.424997 2.171809 2.679728 17 C 3.792273 2.536034 1.494931 2.469120 3.762074 18 H 4.543248 3.326372 2.184641 2.841489 4.203705 19 H 4.072279 2.701467 2.193746 3.427982 4.599331 6 7 8 9 10 6 C 0.000000 7 H 2.160525 0.000000 8 H 3.411858 2.488103 0.000000 9 H 2.158145 4.308949 4.988204 0.000000 10 H 1.089638 2.483408 4.308387 2.482572 0.000000 11 S 4.642381 5.846143 4.844665 4.018746 5.520307 12 O 4.772743 5.404183 3.774933 4.805315 5.792226 13 O 4.399399 5.665152 5.194061 3.803825 5.080506 14 C 3.779796 5.349536 4.628448 2.761857 4.658939 15 H 4.546750 5.967918 4.925631 3.596341 5.470656 16 H 4.057851 5.908962 5.549017 2.458882 4.748971 17 C 4.266260 4.674440 2.773325 4.627121 5.351290 18 H 4.889018 5.462262 3.571152 4.950245 5.969875 19 H 4.843667 4.766062 2.486546 5.548370 5.909235 11 12 13 14 15 11 S 0.000000 12 O 1.677800 0.000000 13 O 1.454007 2.738953 0.000000 14 C 1.870051 2.641388 2.681608 0.000000 15 H 2.451510 2.831588 3.588005 1.101976 0.000000 16 H 2.475078 3.631391 2.913992 1.100375 1.766111 17 C 2.749912 1.446787 3.764849 2.757926 2.723615 18 H 3.133596 2.067477 4.379708 2.789547 2.314509 19 H 3.591118 2.010765 4.491377 3.852302 3.804959 16 17 18 19 16 H 0.000000 17 C 3.856651 0.000000 18 H 3.842604 1.106056 0.000000 19 H 4.948048 1.106331 1.804252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922864 0.8589203 0.7095403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2445791212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000435 -0.000219 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691026920099E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 -0.001539636 0.000374931 0.002083291 2 6 0.000128123 -0.000457084 -0.000256573 3 6 0.001590540 -0.001724577 -0.003419364 4 6 0.001229805 -0.001899456 -0.003553913 5 6 -0.000290518 -0.000839244 -0.000634695 6 6 -0.001877766 0.000346577 0.001989419 7 1 -0.000230756 0.000104076 0.000364102 8 1 -0.000014712 -0.000016182 0.000057516 9 1 -0.000082249 -0.000055705 -0.000003447 10 1 -0.000290923 0.000113896 0.000364757 11 16 0.003417293 0.000420260 0.009243535 12 8 0.002165654 0.001316476 -0.001064636 13 8 -0.004347265 0.005738599 0.000231157 14 6 0.000384065 -0.002602761 -0.001266463 15 1 -0.000257559 -0.000490811 0.000126466 16 1 -0.000031090 -0.000308898 -0.000341156 17 6 0.000276327 -0.000083535 -0.003261922 18 1 -0.000172466 0.000156307 -0.000272022 19 1 -0.000056868 -0.000092868 -0.000386052 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243535 RMS 0.002000603 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003857555 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.04210 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839172 0.148525 -0.700805 2 6 0 -1.940314 1.185726 -0.447038 3 6 0 -0.767293 0.922657 0.269613 4 6 0 -0.519369 -0.367262 0.783835 5 6 0 -1.460958 -1.386842 0.581019 6 6 0 -2.597064 -1.132937 -0.188340 7 1 0 -3.723594 0.331136 -1.308353 8 1 0 -2.128913 2.182872 -0.841426 9 1 0 -1.280491 -2.383808 0.978031 10 1 0 -3.296133 -1.940954 -0.402137 11 16 0 1.978259 -0.288697 -0.107123 12 8 0 1.513819 1.310561 -0.334766 13 8 0 1.696862 -1.293722 -1.120673 14 6 0 0.834773 -0.643372 1.321317 15 1 0 1.113381 0.005804 2.167145 16 1 0 0.968706 -1.681002 1.664276 17 6 0 0.367339 1.894809 0.323559 18 1 0 0.672964 2.155309 1.354221 19 1 0 0.193722 2.824217 -0.251410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395754 0.000000 3 C 2.415300 1.399562 0.000000 4 C 2.802084 2.438423 1.410596 0.000000 5 C 2.428971 2.811547 2.431447 1.402593 0.000000 6 C 1.401207 2.423726 2.789848 2.418305 1.395392 7 H 1.088423 2.156913 3.402880 3.889996 3.411847 8 H 2.159354 1.088765 2.162535 3.425680 3.900304 9 H 3.414775 3.899714 3.420226 2.164134 1.088176 10 H 2.159615 3.408283 3.878989 3.404916 2.154415 11 S 4.873527 4.200558 3.024461 2.652947 3.675279 12 O 4.520270 3.458211 2.391487 2.863601 4.118731 13 O 4.778281 4.453144 3.594063 3.065479 3.588350 14 C 4.267780 3.764809 2.474902 1.482843 2.524117 15 H 4.885507 4.189418 2.824567 2.172233 3.329035 16 H 4.841560 4.597627 3.426050 2.171510 2.676423 17 C 3.792168 2.534143 1.495118 2.472867 3.765394 18 H 4.537115 3.318712 2.184066 2.847870 4.206935 19 H 4.069365 2.697598 2.193386 3.430127 4.600427 6 7 8 9 10 6 C 0.000000 7 H 2.160326 0.000000 8 H 3.411785 2.487962 0.000000 9 H 2.158347 4.308970 4.988468 0.000000 10 H 1.089632 2.483212 4.308285 2.482699 0.000000 11 S 4.653270 5.859887 4.849403 4.023245 5.534997 12 O 4.784504 5.416423 3.779831 4.814558 5.806249 13 O 4.396919 5.661866 5.176990 3.802299 5.085784 14 C 3.781037 5.351965 4.631256 2.760671 4.660300 15 H 4.540092 5.965002 4.929867 3.585368 5.462132 16 H 4.055524 5.907867 5.550072 2.454334 4.746207 17 C 4.268134 4.673750 2.769736 4.631441 5.353573 18 H 4.887243 5.454047 3.559795 4.955915 5.968073 19 H 4.842678 4.762137 2.480741 5.550528 5.908355 11 12 13 14 15 11 S 0.000000 12 O 1.680819 0.000000 13 O 1.454834 2.726434 0.000000 14 C 1.863812 2.649823 2.670106 0.000000 15 H 2.450926 2.849965 3.583150 1.102033 0.000000 16 H 2.468919 3.639061 2.904503 1.101016 1.766103 17 C 2.747408 1.445391 3.744351 2.767016 2.742942 18 H 3.132489 2.067199 4.366839 2.803547 2.339911 19 H 3.591048 2.010164 4.469057 3.861164 3.826047 16 17 18 19 16 H 0.000000 17 C 3.865953 0.000000 18 H 3.860166 1.106134 0.000000 19 H 4.956556 1.106585 1.804207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999380 0.8584281 0.7087226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3092373316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700218441379E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001662485 0.000316642 0.001992611 2 6 0.000046296 -0.000576239 -0.000442460 3 6 0.001234710 -0.001502507 -0.002951241 4 6 0.000757311 -0.001558418 -0.002737894 5 6 -0.000391732 -0.000750143 -0.000733499 6 6 -0.001911240 0.000249633 0.001835220 7 1 -0.000233217 0.000097351 0.000358935 8 1 0.000000308 -0.000037990 -0.000005550 9 1 -0.000058726 -0.000061909 -0.000051950 10 1 -0.000272820 0.000099897 0.000337379 11 16 0.003635182 0.000553449 0.007316900 12 8 0.002498931 0.000790201 -0.000476241 13 8 -0.003457569 0.005364374 -0.000136165 14 6 -0.000064200 -0.002045635 -0.000588916 15 1 -0.000245797 -0.000383373 0.000116319 16 1 -0.000050529 -0.000232170 -0.000239123 17 6 0.000343439 -0.000331874 -0.002969476 18 1 -0.000151480 0.000126591 -0.000254947 19 1 -0.000016381 -0.000117877 -0.000369901 ------------------------------------------------------------------- Cartesian Forces: Max 0.007316900 RMS 0.001717654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004226428 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 5.30740 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845721 0.149599 -0.693288 2 6 0 -1.940238 1.183471 -0.449011 3 6 0 -0.762987 0.917169 0.258963 4 6 0 -0.517078 -0.372716 0.774418 5 6 0 -1.462558 -1.389611 0.578275 6 6 0 -2.604447 -1.132038 -0.181545 7 1 0 -3.735065 0.335465 -1.292638 8 1 0 -2.128674 2.180893 -0.842811 9 1 0 -1.282879 -2.386768 0.975126 10 1 0 -3.308962 -1.937316 -0.387574 11 16 0 1.983452 -0.287886 -0.097461 12 8 0 1.521332 1.312365 -0.335350 13 8 0 1.688041 -1.278946 -1.121698 14 6 0 0.834075 -0.650322 1.319467 15 1 0 1.103321 -0.008193 2.173596 16 1 0 0.966321 -1.690959 1.655303 17 6 0 0.368649 1.893217 0.312596 18 1 0 0.666426 2.160988 1.343817 19 1 0 0.193330 2.818939 -0.268230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395873 0.000000 3 C 2.415311 1.399308 0.000000 4 C 2.801705 2.438007 1.410662 0.000000 5 C 2.428822 2.811449 2.431582 1.402312 0.000000 6 C 1.400959 2.423695 2.790031 2.418170 1.395558 7 H 1.088439 2.156902 3.402807 3.889689 3.411816 8 H 2.159322 1.088778 2.162408 3.425433 3.900217 9 H 3.414562 3.899602 3.420406 2.164056 1.088163 10 H 2.159459 3.408297 3.879186 3.404822 2.154542 11 S 4.885418 4.205213 3.020285 2.649531 3.680407 12 O 4.533354 3.465833 2.393220 2.868135 4.127830 13 O 4.772764 4.436261 3.568849 3.046154 3.581680 14 C 4.269889 3.766579 2.476348 1.483158 2.523972 15 H 4.882504 4.190630 2.829349 2.171697 3.322213 16 H 4.840991 4.597670 3.426748 2.171220 2.673996 17 C 3.792648 2.532734 1.495375 2.476337 3.768403 18 H 4.531076 3.311263 2.183395 2.853866 4.210151 19 H 4.067171 2.694355 2.192990 3.431975 4.601133 6 7 8 9 10 6 C 0.000000 7 H 2.160183 0.000000 8 H 3.411620 2.487657 0.000000 9 H 2.158420 4.308889 4.988366 0.000000 10 H 1.089615 2.483191 4.308128 2.482735 0.000000 11 S 4.665670 5.875240 4.853864 4.027985 5.551074 12 O 4.798002 5.431431 3.786080 4.823332 5.821932 13 O 4.396695 5.660886 5.159029 3.801356 5.093371 14 C 3.782660 5.354615 4.633477 2.759585 4.662091 15 H 4.534011 5.961783 4.933214 3.576017 5.454296 16 H 4.054231 5.907603 5.550748 2.450651 4.744690 17 C 4.270321 4.673738 2.766649 4.635166 5.356122 18 H 4.885628 5.445782 3.548848 4.961633 5.966365 19 H 4.842034 4.759132 2.475671 5.551983 5.907812 11 12 13 14 15 11 S 0.000000 12 O 1.682543 0.000000 13 O 1.455517 2.713122 0.000000 14 C 1.860138 2.657608 2.661525 0.000000 15 H 2.451644 2.865906 3.579898 1.101979 0.000000 16 H 2.464822 3.645640 2.898683 1.101453 1.766097 17 C 2.744621 1.444265 3.722985 2.774888 2.760149 18 H 3.131904 2.066549 4.353804 2.816409 2.363209 19 H 3.589716 2.009442 4.444686 3.868735 3.844902 16 17 18 19 16 H 0.000000 17 C 3.873808 0.000000 18 H 3.876139 1.106250 0.000000 19 H 4.963534 1.106823 1.804277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079896 0.8572447 0.7076429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3475609580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708259648894E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686307 0.000279835 0.001888147 2 6 -0.000015218 -0.000632014 -0.000558031 3 6 0.000964660 -0.001326843 -0.002595563 4 6 0.000447459 -0.001301097 -0.002175794 5 6 -0.000466538 -0.000653779 -0.000701534 6 6 -0.001865071 0.000198270 0.001704490 7 1 -0.000224190 0.000090606 0.000345897 8 1 0.000009731 -0.000051541 -0.000048145 9 1 -0.000047911 -0.000060752 -0.000071468 10 1 -0.000249522 0.000087502 0.000308686 11 16 0.003423850 0.000425260 0.005959728 12 8 0.002623290 0.000504670 0.000068415 13 8 -0.002610617 0.004925655 -0.000424002 14 6 -0.000240696 -0.001554037 -0.000345221 15 1 -0.000218485 -0.000284341 0.000088582 16 1 -0.000049683 -0.000170478 -0.000166687 17 6 0.000343645 -0.000454361 -0.002689775 18 1 -0.000145714 0.000109119 -0.000238418 19 1 0.000007315 -0.000131675 -0.000349308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959728 RMS 0.001496018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004556070 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.57287 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853069 0.150659 -0.685281 2 6 0 -1.940374 1.180812 -0.451619 3 6 0 -0.759146 0.911674 0.248264 4 6 0 -0.515568 -0.377896 0.765770 5 6 0 -1.464621 -1.392317 0.575491 6 6 0 -2.612483 -1.131189 -0.174357 7 1 0 -3.747579 0.339973 -1.275817 8 1 0 -2.128050 2.178146 -0.846077 9 1 0 -1.285207 -2.389882 0.971426 10 1 0 -3.322295 -1.933765 -0.372480 11 16 0 1.988835 -0.287265 -0.088470 12 8 0 1.530010 1.313717 -0.334339 13 8 0 1.680694 -1.263742 -1.123690 14 6 0 0.832799 -0.656288 1.318042 15 1 0 1.093261 -0.019728 2.178971 16 1 0 0.963797 -1.699205 1.648269 17 6 0 0.369998 1.891106 0.301374 18 1 0 0.659104 2.166827 1.333130 19 1 0 0.193723 2.812634 -0.286222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396003 0.000000 3 C 2.415608 1.399132 0.000000 4 C 2.801576 2.437556 1.410720 0.000000 5 C 2.428602 2.811101 2.431696 1.402126 0.000000 6 C 1.400736 2.423624 2.790476 2.418334 1.395724 7 H 1.088449 2.156920 3.402998 3.889641 3.411754 8 H 2.159215 1.088804 2.162274 3.425127 3.899897 9 H 3.414267 3.899251 3.420522 2.163960 1.088159 10 H 2.159362 3.408307 3.879636 3.405004 2.154708 11 S 4.898162 4.210203 3.016992 2.647635 3.686236 12 O 4.548323 3.474908 2.396101 2.873358 4.137417 13 O 4.769459 4.420369 3.545068 3.029579 3.577255 14 C 4.272012 3.767907 2.477341 1.483442 2.524135 15 H 4.879190 4.190971 2.833117 2.171118 3.316309 16 H 4.841066 4.597634 3.427132 2.170987 2.672499 17 C 3.793521 2.531666 1.495685 2.479569 3.771184 18 H 4.524851 3.303762 2.182608 2.859610 4.213280 19 H 4.065501 2.691574 2.192552 3.433549 4.601550 6 7 8 9 10 6 C 0.000000 7 H 2.160087 0.000000 8 H 3.411390 2.487254 0.000000 9 H 2.158422 4.308769 4.988043 0.000000 10 H 1.089593 2.483298 4.307938 2.482710 0.000000 11 S 4.678857 5.891491 4.858082 4.032831 5.567739 12 O 4.812838 5.448624 3.793483 4.831885 5.838874 13 O 4.398883 5.662260 5.141030 3.801878 5.103248 14 C 3.784541 5.357285 4.635089 2.758883 4.664184 15 H 4.528359 5.958077 4.935424 3.568319 5.447070 16 H 4.053935 5.908096 5.551138 2.448095 4.744368 17 C 4.272678 4.674183 2.763924 4.638483 5.358800 18 H 4.883924 5.437174 3.537979 4.967371 5.964520 19 H 4.841595 4.756807 2.471162 5.552934 5.907464 11 12 13 14 15 11 S 0.000000 12 O 1.683483 0.000000 13 O 1.456070 2.699828 0.000000 14 C 1.857652 2.664092 2.655180 0.000000 15 H 2.452532 2.878463 3.577739 1.101929 0.000000 16 H 2.461816 3.650895 2.896088 1.101765 1.766083 17 C 2.741881 1.443308 3.701594 2.781550 2.774845 18 H 3.132363 2.065606 4.341476 2.828494 2.384316 19 H 3.587604 2.008663 4.419193 3.874984 3.861168 16 17 18 19 16 H 0.000000 17 C 3.880343 0.000000 18 H 3.890804 1.106402 0.000000 19 H 4.969100 1.107048 1.804424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163217 0.8555380 0.7063399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3652851898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715365015141E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001632421 0.000250920 0.001763456 2 6 -0.000069331 -0.000638981 -0.000621645 3 6 0.000758658 -0.001172708 -0.002322421 4 6 0.000251476 -0.001097343 -0.001800597 5 6 -0.000513542 -0.000555073 -0.000598639 6 6 -0.001768354 0.000173568 0.001602179 7 1 -0.000207570 0.000082420 0.000326434 8 1 0.000012277 -0.000058599 -0.000072719 9 1 -0.000044430 -0.000054015 -0.000070152 10 1 -0.000225661 0.000078202 0.000284758 11 16 0.003062234 0.000211979 0.004905876 12 8 0.002601702 0.000363074 0.000547807 13 8 -0.001852741 0.004445370 -0.000638760 14 6 -0.000308585 -0.001178658 -0.000273384 15 1 -0.000189410 -0.000205124 0.000059823 16 1 -0.000045332 -0.000125239 -0.000114865 17 6 0.000298014 -0.000482077 -0.002426159 18 1 -0.000147771 0.000099955 -0.000224128 19 1 0.000020789 -0.000137670 -0.000326864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905876 RMS 0.001310141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005023905 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83841 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860956 0.151698 -0.676934 2 6 0 -1.940753 1.177888 -0.454762 3 6 0 -0.755723 0.906215 0.237421 4 6 0 -0.514633 -0.382810 0.757574 5 6 0 -1.467116 -1.394877 0.572956 6 6 0 -2.620983 -1.130324 -0.166714 7 1 0 -3.760732 0.344520 -1.258272 8 1 0 -2.127310 2.174846 -0.850787 9 1 0 -1.287724 -2.392901 0.967739 10 1 0 -3.335969 -1.930229 -0.356748 11 16 0 1.994188 -0.286958 -0.080115 12 8 0 1.539541 1.314853 -0.331585 13 8 0 1.675024 -1.248436 -1.126597 14 6 0 0.831166 -0.661438 1.316634 15 1 0 1.083422 -0.029042 2.183051 16 1 0 0.961189 -1.705995 1.642789 17 6 0 0.371201 1.888746 0.289992 18 1 0 0.650668 2.173126 1.322246 19 1 0 0.194650 2.805555 -0.305255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.416061 1.399007 0.000000 4 C 2.801561 2.437080 1.410769 0.000000 5 C 2.428355 2.810633 2.431808 1.401994 0.000000 6 C 1.400533 2.423537 2.791060 2.418636 1.395890 7 H 1.088453 2.156955 3.403333 3.889705 3.411681 8 H 2.159071 1.088836 2.162145 3.424786 3.899464 9 H 3.413941 3.898781 3.420608 2.163863 1.088158 10 H 2.159300 3.408317 3.880222 3.405313 2.154892 11 S 4.911317 4.215435 3.014383 2.646713 3.692508 12 O 4.564710 3.485166 2.399790 2.878882 4.147387 13 O 4.768405 4.405934 3.523010 3.015627 3.575328 14 C 4.274023 3.768886 2.477994 1.483697 2.524498 15 H 4.875480 4.190510 2.835955 2.170465 3.311066 16 H 4.841584 4.597583 3.427315 2.170823 2.671705 17 C 3.794617 2.530831 1.496023 2.482599 3.773812 18 H 4.518230 3.296016 2.181707 2.865239 4.216289 19 H 4.064213 2.689163 2.192076 3.434874 4.601776 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.411131 2.486806 0.000000 9 H 2.158395 4.308639 4.987610 0.000000 10 H 1.089571 2.483476 4.307734 2.482668 0.000000 11 S 4.692395 5.908123 4.862218 4.037813 5.584571 12 O 4.828669 5.467467 3.801968 4.840363 5.856773 13 O 4.403522 5.665888 5.123737 3.804460 5.115423 14 C 3.786491 5.359815 4.636249 2.758511 4.666374 15 H 4.522924 5.953829 4.936608 3.561902 5.440230 16 H 4.054338 5.909086 5.551367 2.446454 4.744891 17 C 4.275105 4.674893 2.761483 4.641537 5.361524 18 H 4.881956 5.428013 3.526931 4.973092 5.962367 19 H 4.841294 4.754995 2.467164 5.553547 5.907247 11 12 13 14 15 11 S 0.000000 12 O 1.683966 0.000000 13 O 1.456513 2.687164 0.000000 14 C 1.855738 2.669110 2.650668 0.000000 15 H 2.453148 2.887473 3.576407 1.101924 0.000000 16 H 2.459502 3.654883 2.896277 1.101990 1.766068 17 C 2.739481 1.442474 3.680841 2.787293 2.787265 18 H 3.134275 2.064434 4.330500 2.840311 2.403707 19 H 3.585061 2.007889 4.393285 3.880170 3.875116 16 17 18 19 16 H 0.000000 17 C 3.885911 0.000000 18 H 3.904709 1.106582 0.000000 19 H 4.973584 1.107261 1.804627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247586 0.8534296 0.7048394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3646029706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721678805979E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001529439 0.000223774 0.001620772 2 6 -0.000117354 -0.000616316 -0.000649086 3 6 0.000598571 -0.001032100 -0.002100981 4 6 0.000127890 -0.000927981 -0.001540439 5 6 -0.000540121 -0.000456176 -0.000465380 6 6 -0.001647604 0.000163290 0.001520356 7 1 -0.000186868 0.000073148 0.000301841 8 1 0.000010116 -0.000061106 -0.000084700 9 1 -0.000044384 -0.000044483 -0.000057137 10 1 -0.000202856 0.000071793 0.000265789 11 16 0.002675345 0.000012658 0.004034935 12 8 0.002487599 0.000297421 0.000951723 13 8 -0.001203808 0.003951582 -0.000782470 14 6 -0.000331434 -0.000914399 -0.000270375 15 1 -0.000162634 -0.000147785 0.000035411 16 1 -0.000041988 -0.000093849 -0.000080262 17 6 0.000232342 -0.000455111 -0.002183092 18 1 -0.000152369 0.000095046 -0.000212977 19 1 0.000028996 -0.000139407 -0.000303929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034935 RMS 0.001151314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005778163 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.10397 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869160 0.152698 -0.668409 2 6 0 -1.941392 1.174802 -0.458357 3 6 0 -0.752682 0.900843 0.226403 4 6 0 -0.514123 -0.387449 0.749631 5 6 0 -1.470022 -1.397213 0.570878 6 6 0 -2.629815 -1.129393 -0.158567 7 1 0 -3.774167 0.348976 -1.240395 8 1 0 -2.126669 2.171160 -0.856578 9 1 0 -1.290593 -2.395624 0.964659 10 1 0 -3.349891 -1.926637 -0.340255 11 16 0 1.999405 -0.286978 -0.072415 12 8 0 1.549664 1.315919 -0.327020 13 8 0 1.671122 -1.233311 -1.130307 14 6 0 0.829290 -0.666007 1.315011 15 1 0 1.073929 -0.036631 2.185861 16 1 0 0.958448 -1.711710 1.638378 17 6 0 0.372135 1.886328 0.278520 18 1 0 0.640950 2.180085 1.311195 19 1 0 0.195964 2.797875 -0.325239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.416586 1.398922 0.000000 4 C 2.801570 2.436588 1.410806 0.000000 5 C 2.428094 2.810120 2.431933 1.401898 0.000000 6 C 1.400351 2.423451 2.791718 2.418979 1.396044 7 H 1.088453 2.156997 3.403737 3.889783 3.411593 8 H 2.158909 1.088870 2.162034 3.424426 3.898987 9 H 3.413610 3.898264 3.420682 2.163773 1.088157 10 H 2.159264 3.408333 3.880881 3.405661 2.155078 11 S 4.924576 4.220857 3.012341 2.646446 3.699104 12 O 4.582100 3.496376 2.404031 2.884417 4.157621 13 O 4.769542 4.393266 3.502871 3.004155 3.575986 14 C 4.275835 3.769628 2.478452 1.483916 2.524922 15 H 4.871412 4.189466 2.838105 2.169733 3.306212 16 H 4.842300 4.597534 3.427400 2.170715 2.671316 17 C 3.795806 2.530151 1.496366 2.485450 3.776328 18 H 4.511097 3.287917 2.180698 2.870849 4.219162 19 H 4.063215 2.687077 2.191568 3.435965 4.601879 6 7 8 9 10 6 C 0.000000 7 H 2.159969 0.000000 8 H 3.410869 2.486347 0.000000 9 H 2.158355 4.308507 4.987128 0.000000 10 H 1.089549 2.483682 4.307528 2.482631 0.000000 11 S 4.706035 5.924757 4.866399 4.043019 5.601356 12 O 4.845202 5.487478 3.811469 4.848820 5.875371 13 O 4.410571 5.671589 5.107697 3.809411 5.129859 14 C 3.788346 5.362099 4.637134 2.758301 4.668473 15 H 4.517543 5.949114 4.937064 3.556283 5.433559 16 H 4.055088 5.910280 5.551525 2.445368 4.745837 17 C 4.277537 4.675722 2.759275 4.644413 5.364239 18 H 4.879626 5.418194 3.515542 4.978761 5.959803 19 H 4.841099 4.753584 2.463680 5.553929 5.907142 11 12 13 14 15 11 S 0.000000 12 O 1.684152 0.000000 13 O 1.456864 2.675556 0.000000 14 C 1.854126 2.672683 2.647658 0.000000 15 H 2.453362 2.893144 3.575703 1.101972 0.000000 16 H 2.457695 3.657713 2.898687 1.102153 1.766058 17 C 2.737594 1.441742 3.661190 2.792440 2.797898 18 H 3.137862 2.063078 4.321280 2.852320 2.422053 19 H 3.582266 2.007162 4.367457 3.884585 3.887270 16 17 18 19 16 H 0.000000 17 C 3.890868 0.000000 18 H 3.918408 1.106784 0.000000 19 H 4.977301 1.107465 1.804880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331464 0.8510086 0.7031626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3466556752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727314524942E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001401434 0.000197608 0.001466884 2 6 -0.000156287 -0.000579282 -0.000652762 3 6 0.000472094 -0.000904433 -0.001908018 4 6 0.000047861 -0.000784611 -0.001345407 5 6 -0.000553859 -0.000360621 -0.000325736 6 6 -0.001520097 0.000160950 0.001449139 7 1 -0.000164909 0.000063705 0.000273769 8 1 0.000005989 -0.000060792 -0.000089068 9 1 -0.000045690 -0.000034181 -0.000039207 10 1 -0.000181616 0.000067567 0.000250039 11 16 0.002315852 -0.000132004 0.003298376 12 8 0.002318466 0.000269774 0.001273325 13 8 -0.000668809 0.003468878 -0.000862129 14 6 -0.000332177 -0.000738634 -0.000296960 15 1 -0.000138751 -0.000109586 0.000016376 16 1 -0.000039795 -0.000073132 -0.000059908 17 6 0.000164785 -0.000403499 -0.001962678 18 1 -0.000156197 0.000091607 -0.000205083 19 1 0.000034574 -0.000139312 -0.000280950 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468878 RMS 0.001015737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006840445 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36955 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877505 0.153646 -0.659865 2 6 0 -1.942288 1.171619 -0.462334 3 6 0 -0.749998 0.895594 0.215242 4 6 0 -0.513946 -0.391804 0.741853 5 6 0 -1.473329 -1.399259 0.569401 6 6 0 -2.638885 -1.128357 -0.149903 7 1 0 -3.787587 0.353249 -1.222567 8 1 0 -2.126235 2.167202 -0.863192 9 1 0 -1.293926 -2.397912 0.962576 10 1 0 -3.363990 -1.922930 -0.322948 11 16 0 2.004443 -0.287269 -0.065397 12 8 0 1.560148 1.317000 -0.320667 13 8 0 1.668986 -1.218592 -1.134674 14 6 0 0.827246 -0.670232 1.313020 15 1 0 1.064879 -0.043072 2.187521 16 1 0 0.955536 -1.716747 1.634502 17 6 0 0.372734 1.883972 0.267013 18 1 0 0.629930 2.187801 1.299966 19 1 0 0.197581 2.789702 -0.346076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.417143 1.398876 0.000000 4 C 2.801560 2.436087 1.410828 0.000000 5 C 2.427822 2.809594 2.432075 1.401828 0.000000 6 C 1.400190 2.423376 2.792418 2.419319 1.396176 7 H 1.088451 2.157038 3.404171 3.889830 3.411484 8 H 2.158739 1.088903 2.161951 3.424056 3.898494 9 H 3.413281 3.897730 3.420753 2.163691 1.088155 10 H 2.159248 3.408358 3.881583 3.406010 2.155254 11 S 4.937733 4.226416 3.010792 2.646670 3.705993 12 O 4.600132 3.508314 2.408643 2.889780 4.168006 13 O 4.772741 4.382516 3.484758 2.995017 3.579197 14 C 4.277409 3.770227 2.478836 1.484099 2.525291 15 H 4.867104 4.188110 2.839853 2.168931 3.301524 16 H 4.843004 4.597474 3.427459 2.170639 2.671071 17 C 3.796996 2.529569 1.496696 2.488138 3.778755 18 H 4.503424 3.279426 2.179594 2.876509 4.221898 19 H 4.062439 2.685284 2.191034 3.436836 4.601895 6 7 8 9 10 6 C 0.000000 7 H 2.159926 0.000000 8 H 3.410616 2.485894 0.000000 9 H 2.158309 4.308374 4.986626 0.000000 10 H 1.089527 2.483896 4.307329 2.482609 0.000000 11 S 4.719646 5.941121 4.870668 4.048553 5.617988 12 O 4.862182 5.508223 3.821858 4.857266 5.894429 13 O 4.419917 5.679137 5.093231 3.816818 5.146440 14 C 3.789998 5.364084 4.637885 2.758090 4.670343 15 H 4.512124 5.944090 4.937143 3.551018 5.426897 16 H 4.055880 5.911424 5.551653 2.444493 4.746833 17 C 4.279928 4.676562 2.757250 4.647160 5.366905 18 H 4.876902 5.407700 3.503730 4.984358 5.956791 19 H 4.840993 4.752485 2.460699 5.554144 5.907134 11 12 13 14 15 11 S 0.000000 12 O 1.684114 0.000000 13 O 1.457136 2.665273 0.000000 14 C 1.852697 2.674915 2.645833 0.000000 15 H 2.453172 2.895876 3.575440 1.102067 0.000000 16 H 2.456271 3.659490 2.902672 1.102272 1.766062 17 C 2.736285 1.441103 3.642924 2.797261 2.807296 18 H 3.143163 2.061566 4.314003 2.864866 2.440026 19 H 3.579285 2.006511 4.342043 3.888473 3.898196 16 17 18 19 16 H 0.000000 17 C 3.895492 0.000000 18 H 3.932357 1.107002 0.000000 19 H 4.980489 1.107658 1.805178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413710 0.8483434 0.7013307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3125120741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732367234855E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264592 0.000173774 0.001309692 2 6 -0.000183246 -0.000537317 -0.000641407 3 6 0.000371790 -0.000791389 -0.001730361 4 6 -0.000006176 -0.000664308 -0.001186819 5 6 -0.000559814 -0.000272469 -0.000193316 6 6 -0.001395335 0.000163218 0.001381052 7 1 -0.000143599 0.000054925 0.000244024 8 1 0.000001904 -0.000058957 -0.000089220 9 1 -0.000047388 -0.000024297 -0.000020532 10 1 -0.000162131 0.000064897 0.000235831 11 16 0.002003138 -0.000214946 0.002676522 12 8 0.002118103 0.000260152 0.001509506 13 8 -0.000243404 0.003016577 -0.000889916 14 6 -0.000320161 -0.000627223 -0.000334544 15 1 -0.000117655 -0.000086096 0.000002425 16 1 -0.000038014 -0.000060250 -0.000050260 17 6 0.000105420 -0.000345682 -0.001764765 18 1 -0.000157519 0.000088031 -0.000199924 19 1 0.000038678 -0.000138640 -0.000257990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016577 RMS 0.000900531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008192106 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.63514 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885850 0.154542 -0.651447 2 6 0 -1.943404 1.168382 -0.466635 3 6 0 -0.747645 0.890487 0.204015 4 6 0 -0.514041 -0.395884 0.734223 5 6 0 -1.477036 -1.400975 0.568614 6 6 0 -2.648122 -1.127182 -0.140745 7 1 0 -3.800755 0.357292 -1.205121 8 1 0 -2.126019 2.163047 -0.870456 9 1 0 -1.297797 -2.399685 0.961716 10 1 0 -3.378207 -1.919059 -0.304852 11 16 0 2.009294 -0.287745 -0.059071 12 8 0 1.570781 1.318144 -0.312649 13 8 0 1.668540 -1.204434 -1.139544 14 6 0 0.825097 -0.674321 1.310566 15 1 0 1.056348 -0.048920 2.188199 16 1 0 0.952451 -1.721468 1.630661 17 6 0 0.372978 1.881735 0.255518 18 1 0 0.617709 2.196285 1.288534 19 1 0 0.199444 2.781104 -0.367642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.417715 1.398870 0.000000 4 C 2.801523 2.435584 1.410830 0.000000 5 C 2.427537 2.809062 2.432229 1.401782 0.000000 6 C 1.400052 2.423312 2.793145 2.419643 1.396279 7 H 1.088446 2.157077 3.404621 3.889836 3.411350 8 H 2.158564 1.088935 2.161900 3.423682 3.897993 9 H 3.412958 3.897190 3.420819 2.163618 1.088153 10 H 2.159251 3.408390 3.882312 3.406345 2.155413 11 S 4.950652 4.232049 3.009677 2.647306 3.713188 12 O 4.618475 3.520744 2.413489 2.894878 4.178447 13 O 4.777815 4.373694 3.468687 2.988045 3.584840 14 C 4.278741 3.770755 2.479232 1.484246 2.525536 15 H 4.862705 4.186702 2.841454 2.168075 3.296838 16 H 4.843551 4.597375 3.427529 2.170569 2.670780 17 C 3.798123 2.529032 1.497004 2.490684 3.781106 18 H 4.495238 3.270552 2.178413 2.882267 4.224515 19 H 4.061823 2.683742 2.190480 3.437502 4.601841 6 7 8 9 10 6 C 0.000000 7 H 2.159889 0.000000 8 H 3.410377 2.485456 0.000000 9 H 2.158255 4.308237 4.986113 0.000000 10 H 1.089507 2.484110 4.307142 2.482600 0.000000 11 S 4.733165 5.957028 4.874992 4.054521 5.634426 12 O 4.879376 5.529299 3.832928 4.865696 5.913715 13 O 4.431381 5.688275 5.080454 3.826626 5.164983 14 C 3.791390 5.365763 4.638598 2.757762 4.671906 15 H 4.506631 5.938946 4.937168 3.545751 5.420148 16 H 4.056499 5.912349 5.551759 2.443579 4.747615 17 C 4.282248 4.677333 2.755348 4.649812 5.369491 18 H 4.873800 5.396577 3.491474 4.989881 5.953342 19 H 4.840952 4.751614 2.458169 5.554232 5.907204 11 12 13 14 15 11 S 0.000000 12 O 1.683887 0.000000 13 O 1.457345 2.656447 0.000000 14 C 1.851397 2.675965 2.644892 0.000000 15 H 2.452624 2.896160 3.575453 1.102200 0.000000 16 H 2.455132 3.660332 2.907601 1.102360 1.766087 17 C 2.735533 1.440549 3.626171 2.801956 2.815968 18 H 3.150073 2.059919 4.308678 2.878172 2.458200 19 H 3.576117 2.005952 4.317243 3.892015 3.908406 16 17 18 19 16 H 0.000000 17 C 3.899984 0.000000 18 H 3.946884 1.107230 0.000000 19 H 4.983311 1.107839 1.805513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493574 0.8454895 0.6993673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2635123267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736916766721E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 -0.001128608 0.000153562 0.001156110 2 6 -0.000197131 -0.000495347 -0.000620601 3 6 0.000292982 -0.000694004 -0.001562559 4 6 -0.000044105 -0.000565747 -0.001050022 5 6 -0.000560167 -0.000194825 -0.000075487 6 6 -0.001277658 0.000168400 0.001311790 7 1 -0.000123958 0.000047317 0.000214276 8 1 -0.000001092 -0.000056400 -0.000087124 9 1 -0.000049021 -0.000015419 -0.000003410 10 1 -0.000144462 0.000063306 0.000222105 11 16 0.001739833 -0.000245290 0.002158947 12 8 0.001901775 0.000257330 0.001662110 13 8 0.000082820 0.002608295 -0.000879834 14 6 -0.000300454 -0.000559589 -0.000372026 15 1 -0.000099238 -0.000072895 -0.000007160 16 1 -0.000036059 -0.000052810 -0.000047619 17 6 0.000058465 -0.000291604 -0.001587823 18 1 -0.000155680 0.000083528 -0.000196590 19 1 0.000041757 -0.000137806 -0.000235084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608295 RMS 0.000802670 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009804567 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.90075 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894088 0.155398 -0.643268 2 6 0 -1.944683 1.165112 -0.471210 3 6 0 -0.745589 0.885516 0.192817 4 6 0 -0.514366 -0.399719 0.726763 5 6 0 -1.481141 -1.402341 0.568559 6 6 0 -2.657477 -1.125837 -0.131141 7 1 0 -3.813495 0.361103 -1.188318 8 1 0 -2.125964 2.158741 -0.878252 9 1 0 -1.302256 -2.400912 0.962175 10 1 0 -3.392494 -1.914973 -0.286045 11 16 0 2.013973 -0.288315 -0.053413 12 8 0 1.581369 1.319368 -0.303164 13 8 0 1.669654 -1.190916 -1.144775 14 6 0 0.822894 -0.678445 1.307605 15 1 0 1.048375 -0.054647 2.188076 16 1 0 0.949226 -1.726169 1.626453 17 6 0 0.372882 1.879630 0.244071 18 1 0 0.604467 2.205479 1.276864 19 1 0 0.201510 2.772120 -0.389791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.418296 1.398904 0.000000 4 C 2.801467 2.435086 1.410813 0.000000 5 C 2.427240 2.808524 2.432387 1.401761 0.000000 6 C 1.399937 2.423256 2.793887 2.419953 1.396353 7 H 1.088441 2.157112 3.405083 3.889812 3.411191 8 H 2.158382 1.088965 2.161880 3.423309 3.897482 9 H 3.412638 3.896644 3.420877 2.163553 1.088153 10 H 2.159271 3.408425 3.883059 3.406669 2.155553 11 S 4.963253 4.237684 3.008936 2.648317 3.720716 12 O 4.636832 3.533423 2.418462 2.899675 4.188862 13 O 4.784539 4.366691 3.454580 2.983050 3.592732 14 C 4.279854 3.771256 2.479691 1.484362 2.525627 15 H 4.858358 4.185452 2.843110 2.167180 3.292046 16 H 4.843862 4.597218 3.427625 2.170487 2.670335 17 C 3.799136 2.528492 1.497287 2.493117 3.783388 18 H 4.486605 3.261334 2.177180 2.888158 4.227035 19 H 4.061306 2.682396 2.189909 3.437984 4.601725 6 7 8 9 10 6 C 0.000000 7 H 2.159859 0.000000 8 H 3.410152 2.485036 0.000000 9 H 2.158189 4.308093 4.985590 0.000000 10 H 1.089486 2.484322 4.306965 2.482596 0.000000 11 S 4.746571 5.972365 4.879296 4.061017 5.650665 12 O 4.896574 5.550345 3.844424 4.874101 5.933006 13 O 4.444745 5.698735 5.069315 3.838695 5.185270 14 C 3.792510 5.367159 4.639328 2.757259 4.673138 15 H 4.501062 5.933857 4.937396 3.540235 5.413262 16 H 4.056827 5.912965 5.551835 2.442482 4.748035 17 C 4.284471 4.677972 2.753497 4.652397 5.371972 18 H 4.870362 5.384909 3.478788 4.995344 5.949496 19 H 4.840947 4.750886 2.456005 5.554222 5.907323 11 12 13 14 15 11 S 0.000000 12 O 1.683498 0.000000 13 O 1.457502 2.649080 0.000000 14 C 1.850200 2.676026 2.644578 0.000000 15 H 2.451786 2.894525 3.575610 1.102359 0.000000 16 H 2.454193 3.660372 2.912940 1.102429 1.766137 17 C 2.735263 1.440070 3.610922 2.806664 2.824336 18 H 3.158378 2.058160 4.305166 2.892347 2.477000 19 H 3.572735 2.005494 4.293146 3.895339 3.918314 16 17 18 19 16 H 0.000000 17 C 3.904477 0.000000 18 H 3.962187 1.107462 0.000000 19 H 4.985873 1.108011 1.805878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570653 0.8424938 0.6972988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2013596522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741028497140E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.000998745 0.000137581 0.001011204 2 6 -0.000199069 -0.000455495 -0.000593734 3 6 0.000232015 -0.000612005 -0.001403357 4 6 -0.000071161 -0.000486841 -0.000928084 5 6 -0.000555486 -0.000129238 0.000024064 6 6 -0.001168205 0.000175184 0.001239654 7 1 -0.000106388 0.000041041 0.000185825 8 1 -0.000002696 -0.000053577 -0.000083808 9 1 -0.000050302 -0.000007791 0.000011067 10 1 -0.000128519 0.000062442 0.000208367 11 16 0.001520479 -0.000238099 0.001736484 12 8 0.001680171 0.000254782 0.001738017 13 8 0.000323594 0.002251439 -0.000844867 14 6 -0.000276488 -0.000519672 -0.000402549 15 1 -0.000083410 -0.000066310 -0.000013251 16 1 -0.000033710 -0.000048840 -0.000048876 17 6 0.000024648 -0.000245693 -0.001429683 18 1 -0.000150715 0.000077853 -0.000194086 19 1 0.000043988 -0.000136758 -0.000212385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251439 RMS 0.000718977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011638941 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16639 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902143 0.156235 -0.635408 2 6 0 -1.946059 1.161821 -0.476015 3 6 0 -0.743792 0.880660 0.181735 4 6 0 -0.514891 -0.403354 0.719502 5 6 0 -1.485636 -1.403363 0.569238 6 6 0 -2.666912 -1.124297 -0.121152 7 1 0 -3.825690 0.364709 -1.172335 8 1 0 -2.125980 2.154315 -0.886498 9 1 0 -1.307329 -2.401604 0.963958 10 1 0 -3.406817 -1.910626 -0.266632 11 16 0 2.018502 -0.288898 -0.048369 12 8 0 1.591744 1.320666 -0.292463 13 8 0 1.672171 -1.178038 -1.150251 14 6 0 0.820679 -0.682733 1.304137 15 1 0 1.040967 -0.060618 2.187332 16 1 0 0.945909 -1.731074 1.621597 17 6 0 0.372484 1.877640 0.232693 18 1 0 0.590423 2.215279 1.264918 19 1 0 0.203746 2.762772 -0.412376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.418883 1.398976 0.000000 4 C 2.801409 2.434600 1.410774 0.000000 5 C 2.426935 2.807973 2.432541 1.401764 0.000000 6 C 1.399841 2.423198 2.794635 2.420258 1.396399 7 H 1.088435 2.157141 3.405555 3.889776 3.411013 8 H 2.158194 1.088996 2.161888 3.422939 3.896958 9 H 3.412322 3.896087 3.420921 2.163497 1.088155 10 H 2.159306 3.408457 3.883814 3.406987 2.155674 11 S 4.975490 4.243255 3.008502 2.649680 3.728599 12 O 4.654947 3.546121 2.423468 2.904174 4.199182 13 O 4.792671 4.361321 3.442282 2.979824 3.602660 14 C 4.280784 3.771759 2.480233 1.484452 2.525564 15 H 4.854174 4.184507 2.844958 2.166261 3.287083 16 H 4.843915 4.596988 3.427747 2.170381 2.669694 17 C 3.800002 2.527906 1.497544 2.495466 3.785612 18 H 4.477602 3.251825 2.175919 2.894208 4.229487 19 H 4.060828 2.681186 2.189324 3.438305 4.601550 6 7 8 9 10 6 C 0.000000 7 H 2.159836 0.000000 8 H 3.409935 2.484634 0.000000 9 H 2.158111 4.307944 4.985055 0.000000 10 H 1.089466 2.484533 4.306799 2.482591 0.000000 11 S 4.759862 5.987076 4.883490 4.068105 5.666720 12 O 4.913587 5.571052 3.856075 4.882469 5.952102 13 O 4.459773 5.710257 5.059653 3.852845 5.207070 14 C 3.793378 5.368314 4.640099 2.756566 4.674051 15 H 4.495428 5.928964 4.938006 3.534310 5.406223 16 H 4.056825 5.913250 5.551872 2.441144 4.748038 17 C 4.286579 4.678432 2.751628 4.654938 5.374327 18 H 4.866640 5.372789 3.465711 5.000764 5.945306 19 H 4.840950 4.750221 2.454105 5.554135 5.907457 11 12 13 14 15 11 S 0.000000 12 O 1.682974 0.000000 13 O 1.457620 2.643065 0.000000 14 C 1.849096 2.675309 2.644690 0.000000 15 H 2.450724 2.891485 3.575823 1.102537 0.000000 16 H 2.453388 3.659760 2.918295 1.102489 1.766215 17 C 2.735372 1.439654 3.597067 2.811474 2.832725 18 H 3.167813 2.056311 4.303234 2.907410 2.496707 19 H 3.569107 2.005140 4.269744 3.898529 3.928225 16 17 18 19 16 H 0.000000 17 C 3.909052 0.000000 18 H 3.978353 1.107695 0.000000 19 H 4.988236 1.108171 1.806262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644838 0.8393960 0.6951529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1280337912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744754357289E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877739 0.000125490 0.000878166 2 6 -0.000191546 -0.000418401 -0.000562747 3 6 0.000185463 -0.000543594 -0.001253215 4 6 -0.000090309 -0.000424645 -0.000817835 5 6 -0.000545486 -0.000075756 0.000104189 6 6 -0.001066536 0.000182435 0.001164384 7 1 -0.000090913 0.000036009 0.000159551 8 1 -0.000003068 -0.000050707 -0.000079776 9 1 -0.000051016 -0.000001439 0.000022508 10 1 -0.000114103 0.000061999 0.000194465 11 16 0.001336836 -0.000208596 0.001398316 12 8 0.001461530 0.000249042 0.001748076 13 8 0.000493608 0.001947481 -0.000795211 14 6 -0.000250798 -0.000495694 -0.000422627 15 1 -0.000070015 -0.000063620 -0.000016738 16 1 -0.000031009 -0.000046795 -0.000051765 17 6 0.000002706 -0.000209010 -0.001288011 18 1 -0.000143072 0.000071094 -0.000191587 19 1 0.000045468 -0.000135293 -0.000190143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947481 RMS 0.000646424 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013648270 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43205 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909964 0.157075 -0.627914 2 6 0 -1.947467 1.158514 -0.481012 3 6 0 -0.742213 0.875890 0.170843 4 6 0 -0.515591 -0.406840 0.712471 5 6 0 -1.490502 -1.404060 0.570623 6 6 0 -2.676396 -1.122541 -0.110838 7 1 0 -3.837274 0.368156 -1.157271 8 1 0 -2.125970 2.149787 -0.895128 9 1 0 -1.313015 -2.401792 0.967006 10 1 0 -3.421149 -1.905978 -0.246724 11 16 0 2.022903 -0.289434 -0.043861 12 8 0 1.601769 1.322019 -0.280809 13 8 0 1.675923 -1.165741 -1.155888 14 6 0 0.818482 -0.687277 1.300192 15 1 0 1.034098 -0.067093 2.186133 16 1 0 0.942548 -1.736336 1.615922 17 6 0 0.371832 1.875733 0.221393 18 1 0 0.575800 2.225565 1.252661 19 1 0 0.206130 2.753073 -0.435262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419474 1.399081 0.000000 4 C 2.801367 2.434133 1.410714 0.000000 5 C 2.426625 2.807408 2.432680 1.401792 0.000000 6 C 1.399764 2.423135 2.795378 2.420567 1.396420 7 H 1.088429 2.157166 3.406037 3.889747 3.410823 8 H 2.157997 1.089026 2.161918 3.422578 3.896418 9 H 3.412010 3.895518 3.420949 2.163448 1.088159 10 H 2.159352 3.408480 3.884565 3.407306 2.155777 11 S 4.987350 4.248705 3.008312 2.651372 3.736843 12 O 4.672613 3.558636 2.428430 2.908397 4.209345 13 O 4.801975 4.357360 3.431597 2.978160 3.614400 14 C 4.281569 3.772281 2.480864 1.484524 2.525362 15 H 4.850231 4.183958 2.847085 2.165327 3.281913 16 H 4.843723 4.596681 3.427885 2.170243 2.668855 17 C 3.800696 2.527236 1.497777 2.497762 3.787781 18 H 4.468306 3.242082 2.174652 2.900430 4.231897 19 H 4.060341 2.680054 2.188729 3.438491 4.601317 6 7 8 9 10 6 C 0.000000 7 H 2.159824 0.000000 8 H 3.409723 2.484249 0.000000 9 H 2.158017 4.307789 4.984507 0.000000 10 H 1.089446 2.484742 4.306639 2.482579 0.000000 11 S 4.773046 6.001148 4.887494 4.075814 5.682611 12 O 4.930260 5.591174 3.867638 4.890785 5.970831 13 O 4.476235 5.722603 5.051249 3.868883 5.230169 14 C 3.794026 5.369276 4.640922 2.755695 4.674681 15 H 4.489745 5.924362 4.939105 3.527893 5.399029 16 H 4.056502 5.913222 5.551858 2.439568 4.747640 17 C 4.288556 4.678683 2.749680 4.657452 5.376538 18 H 4.862687 5.360314 3.452289 5.006161 5.940824 19 H 4.840929 4.749552 2.452370 5.553989 5.907576 11 12 13 14 15 11 S 0.000000 12 O 1.682343 0.000000 13 O 1.457709 2.638222 0.000000 14 C 1.848077 2.674019 2.645084 0.000000 15 H 2.449498 2.887505 3.576041 1.102728 0.000000 16 H 2.452666 3.658647 2.923414 1.102544 1.766321 17 C 2.735752 1.439288 3.584428 2.816437 2.841368 18 H 3.178096 2.054395 4.302597 2.923320 2.517476 19 H 3.565208 2.004888 4.246964 3.901638 3.938347 16 17 18 19 16 H 0.000000 17 C 3.913753 0.000000 18 H 3.995387 1.107925 0.000000 19 H 4.990437 1.108323 1.806656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716241 0.8362288 0.6929558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0456107570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000033 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) = -0.748134761949E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000766820 0.000116510 0.000758581 2 6 -0.000177753 -0.000384013 -0.000528771 3 6 0.000150137 -0.000486242 -0.001112895 4 6 -0.000103362 -0.000375577 -0.000717798 5 6 -0.000529922 -0.000033416 0.000165329 6 6 -0.000971529 0.000188969 0.001086474 7 1 -0.000077391 0.000032001 0.000135943 8 1 -0.000002578 -0.000047886 -0.000075258 9 1 -0.000051010 0.000003720 0.000030942 10 1 -0.000100955 0.000061705 0.000180408 11 16 0.001180821 -0.000169268 0.001131958 12 8 0.001252301 0.000238915 0.001705466 13 8 0.000606745 0.001693006 -0.000737956 14 6 -0.000225160 -0.000479463 -0.000431335 15 1 -0.000058818 -0.000062947 -0.000018422 16 1 -0.000028121 -0.000045544 -0.000054848 17 6 -0.000009488 -0.000180742 -0.001160617 18 1 -0.000133395 0.000063521 -0.000188566 19 1 0.000046298 -0.000133248 -0.000168635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705466 RMS 0.000582434 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015796169 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69774 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917523 0.157941 -0.620800 2 6 0 -1.948854 1.155196 -0.486162 3 6 0 -0.740811 0.871174 0.160189 4 6 0 -0.516444 -0.410225 0.705691 5 6 0 -1.495712 -1.404458 0.572667 6 6 0 -2.685906 -1.120556 -0.100259 7 1 0 -3.848225 0.371491 -1.143157 8 1 0 -2.125856 2.145172 -0.904087 9 1 0 -1.319291 -2.401521 0.971217 10 1 0 -3.435469 -1.900998 -0.226426 11 16 0 2.027197 -0.289884 -0.039799 12 8 0 1.611344 1.323400 -0.268457 13 8 0 1.680751 -1.153930 -1.161632 14 6 0 0.816319 -0.692133 1.295819 15 1 0 1.027727 -0.074243 2.184617 16 1 0 0.939183 -1.742051 1.609349 17 6 0 0.370978 1.873868 0.210169 18 1 0 0.560804 2.236216 1.240058 19 1 0 0.208647 2.743028 -0.458341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420066 1.399216 0.000000 4 C 2.801351 2.433691 1.410637 0.000000 5 C 2.426314 2.806828 2.432800 1.401842 0.000000 6 C 1.399702 2.423059 2.796107 2.420886 1.396421 7 H 1.088424 2.157184 3.406525 3.889740 3.410625 8 H 2.157794 1.089056 2.161967 3.422227 3.895864 9 H 3.411702 3.894937 3.420956 2.163407 1.088164 10 H 2.159405 3.408491 3.885304 3.407631 2.155865 11 S 4.998837 4.253996 3.008309 2.653366 3.745435 12 O 4.689677 3.570812 2.433285 2.912370 4.219300 13 O 4.812238 4.354579 3.422312 2.977862 3.627737 14 C 4.282245 3.772831 2.481580 1.484581 2.525043 15 H 4.846573 4.183851 2.849535 2.164387 3.276523 16 H 4.843316 4.596299 3.428030 2.170071 2.667844 17 C 3.801204 2.526458 1.497988 2.500028 3.789903 18 H 4.458786 3.232154 2.173398 2.906830 4.234286 19 H 4.059804 2.678955 2.188125 3.438565 4.601028 6 7 8 9 10 6 C 0.000000 7 H 2.159821 0.000000 8 H 3.409512 2.483879 0.000000 9 H 2.157908 4.307630 4.983947 0.000000 10 H 1.089427 2.484949 4.306484 2.482555 0.000000 11 S 4.786127 6.014599 4.891251 4.084134 5.698354 12 O 4.946470 5.610537 3.878917 4.899025 5.989059 13 O 4.493920 5.735576 5.043873 3.886616 5.254372 14 C 3.794490 5.370090 4.641796 2.754669 4.675070 15 H 4.484027 5.920107 4.940746 3.520946 5.391686 16 H 4.055895 5.912920 5.551785 2.437790 4.746884 17 C 4.290394 4.678707 2.747608 4.659953 5.378594 18 H 4.858549 5.347564 3.438573 5.011551 5.936102 19 H 4.840862 4.748829 2.450719 5.553794 5.907652 11 12 13 14 15 11 S 0.000000 12 O 1.681637 0.000000 13 O 1.457776 2.634339 0.000000 14 C 1.847135 2.672339 2.645669 0.000000 15 H 2.448156 2.882982 3.576248 1.102925 0.000000 16 H 2.451990 3.657177 2.928164 1.102599 1.766454 17 C 2.736306 1.438960 3.572801 2.821582 2.850421 18 H 3.188969 2.052434 4.302963 2.940005 2.539376 19 H 3.561019 2.004734 4.224689 3.904699 3.948814 16 17 18 19 16 H 0.000000 17 C 3.918601 0.000000 18 H 4.013248 1.108152 0.000000 19 H 4.992491 1.108466 1.807050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785104 0.8330189 0.6907308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9560777048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 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) = -0.751201142588E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666391 0.000109620 0.000652844 2 6 -0.000160723 -0.000351966 -0.000492446 3 6 0.000123180 -0.000437244 -0.000983000 4 6 -0.000111591 -0.000336180 -0.000627204 5 6 -0.000508750 -0.000000742 0.000208915 6 6 -0.000882057 0.000193786 0.001006656 7 1 -0.000065622 0.000028759 0.000115175 8 1 -0.000001633 -0.000045139 -0.000070356 9 1 -0.000050197 0.000007816 0.000036617 10 1 -0.000088829 0.000061319 0.000166268 11 16 0.001045735 -0.000128892 0.000924242 12 8 0.001057256 0.000224720 0.001623986 13 8 0.000675074 0.001481446 -0.000677449 14 6 -0.000200665 -0.000465583 -0.000429429 15 1 -0.000049528 -0.000063074 -0.000018961 16 1 -0.000025225 -0.000044334 -0.000057323 17 6 -0.000014250 -0.000159198 -0.001045626 18 1 -0.000122377 0.000055466 -0.000184812 19 1 0.000046594 -0.000130583 -0.000148097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623986 RMS 0.000525019 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018072544 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.96344 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924809 0.158851 -0.614061 2 6 0 -1.950184 1.151866 -0.491431 3 6 0 -0.739555 0.866487 0.149806 4 6 0 -0.517432 -0.413548 0.699171 5 6 0 -1.501232 -1.404587 0.575308 6 6 0 -2.695418 -1.118337 -0.089470 7 1 0 -3.858552 0.374758 -1.129972 8 1 0 -2.125584 2.140479 -0.913320 9 1 0 -1.326113 -2.400839 0.976470 10 1 0 -3.449753 -1.895672 -0.205836 11 16 0 2.031402 -0.290230 -0.036095 12 8 0 1.620403 1.324777 -0.255625 13 8 0 1.686510 -1.142496 -1.167443 14 6 0 0.814199 -0.697333 1.291069 15 1 0 1.021800 -0.082164 2.182898 16 1 0 0.935838 -1.748270 1.601859 17 6 0 0.369973 1.872010 0.199005 18 1 0 0.545608 2.247134 1.227074 19 1 0 0.211291 2.732637 -0.481540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420656 1.399374 0.000000 4 C 2.801372 2.433276 1.410542 0.000000 5 C 2.426007 2.806233 2.432895 1.401914 0.000000 6 C 1.399652 2.422967 2.796816 2.421220 1.396405 7 H 1.088419 2.157198 3.407018 3.889765 3.410426 8 H 2.157583 1.089087 2.162029 3.421890 3.895295 9 H 3.411398 3.894344 3.420942 2.163374 1.088172 10 H 2.159463 3.408484 3.886023 3.407966 2.155941 11 S 5.009965 4.259108 3.008447 2.655632 3.754346 12 O 4.706040 3.582540 2.437993 2.916119 4.229005 13 O 4.823277 4.352773 3.414227 2.978754 3.642468 14 C 4.282844 3.773415 2.482371 1.484628 2.524628 15 H 4.843221 4.184202 2.852328 2.163445 3.270908 16 H 4.842728 4.595843 3.428170 2.169867 2.666691 17 C 3.801523 2.525556 1.498182 2.502284 3.791978 18 H 4.449100 3.222087 2.172173 2.913411 4.236675 19 H 4.059194 2.677855 2.187515 3.438545 4.600683 6 7 8 9 10 6 C 0.000000 7 H 2.159828 0.000000 8 H 3.409299 2.483523 0.000000 9 H 2.157785 4.307469 4.983376 0.000000 10 H 1.089409 2.485156 4.306330 2.482516 0.000000 11 S 4.799108 6.027465 4.894732 4.093027 5.713958 12 O 4.962129 5.629030 3.889776 4.907161 6.006684 13 O 4.512638 5.749016 5.037318 3.905853 5.279503 14 C 3.794805 5.370794 4.642718 2.753515 4.675257 15 H 4.478283 5.916225 4.942948 3.513463 5.384203 16 H 4.055050 5.912388 5.551648 2.435853 4.745829 17 C 4.292087 4.678500 2.745386 4.662446 5.380486 18 H 4.854269 5.334611 3.424606 5.016951 5.931187 19 H 4.840731 4.748018 2.449096 5.553556 5.907664 11 12 13 14 15 11 S 0.000000 12 O 1.680880 0.000000 13 O 1.457826 2.631201 0.000000 14 C 1.846261 2.670422 2.646390 0.000000 15 H 2.446736 2.878229 3.576441 1.103127 0.000000 16 H 2.451333 3.655474 2.932491 1.102658 1.766608 17 C 2.736951 1.438655 3.561980 2.826918 2.859984 18 H 3.200218 2.050445 4.304064 2.957384 2.562418 19 H 3.556536 2.004671 4.202784 3.907727 3.959704 16 17 18 19 16 H 0.000000 17 C 3.923599 0.000000 18 H 4.031873 1.108373 0.000000 19 H 4.994401 1.108602 1.807440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851735 0.8297875 0.6884968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8612083476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000568 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 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) = -0.753978469472E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576292 0.000104048 0.000560521 2 6 -0.000143076 -0.000321874 -0.000454269 3 6 0.000102366 -0.000394295 -0.000863720 4 6 -0.000115855 -0.000303350 -0.000545596 5 6 -0.000482403 0.000023800 0.000236822 6 6 -0.000797109 0.000196006 0.000925805 7 1 -0.000055410 0.000026055 0.000097211 8 1 -0.000000588 -0.000042449 -0.000065119 9 1 -0.000048561 0.000010986 0.000039877 10 1 -0.000077534 0.000060651 0.000152141 11 16 0.000926515 -0.000092738 0.000762535 12 8 0.000879492 0.000207585 0.001516635 13 8 0.000708489 0.001304869 -0.000616044 14 6 -0.000177871 -0.000450724 -0.000418544 15 1 -0.000041838 -0.000063242 -0.000018855 16 1 -0.000022454 -0.000042716 -0.000058816 17 6 -0.000013701 -0.000142473 -0.000941527 18 1 -0.000110656 0.000047246 -0.000180373 19 1 0.000046486 -0.000127384 -0.000128688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516635 RMS 0.000472753 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020506496 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22916 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931826 0.159820 -0.607673 2 6 0 -1.951438 1.148531 -0.496780 3 6 0 -0.738417 0.861810 0.139709 4 6 0 -0.518538 -0.416837 0.692913 5 6 0 -1.507021 -1.404474 0.578478 6 6 0 -2.704909 -1.115886 -0.078521 7 1 0 -3.868289 0.377993 -1.117659 8 1 0 -2.125132 2.135722 -0.922766 9 1 0 -1.333418 -2.399793 0.982631 10 1 0 -3.463972 -1.889998 -0.185046 11 16 0 2.035530 -0.290468 -0.032668 12 8 0 1.628915 1.326123 -0.242491 13 8 0 1.693069 -1.131336 -1.173297 14 6 0 0.812126 -0.702885 1.285997 15 1 0 1.016264 -0.090899 2.181061 16 1 0 0.932529 -1.755004 1.593476 17 6 0 0.368858 1.870127 0.187875 18 1 0 0.530346 2.258247 1.213670 19 1 0 0.214063 2.721890 -0.504822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421242 1.399552 0.000000 4 C 2.801432 2.432889 1.410433 0.000000 5 C 2.425704 2.805623 2.432964 1.402006 0.000000 6 C 1.399614 2.422859 2.797498 2.421570 1.396377 7 H 1.088415 2.157206 3.407513 3.889827 3.410228 8 H 2.157366 1.089119 2.162102 3.421567 3.894712 9 H 3.411098 3.893739 3.420906 2.163349 1.088180 10 H 2.159524 3.408459 3.886716 3.408313 2.156006 11 S 5.020759 4.264039 3.008694 2.658138 3.763532 12 O 4.721650 3.593762 2.442524 2.919665 4.238424 13 O 4.834943 4.351770 3.407161 2.980680 3.658401 14 C 4.283390 3.774033 2.483230 1.484668 2.524134 15 H 4.840177 4.185006 2.855465 2.162507 3.265076 16 H 4.841989 4.595319 3.428297 2.169631 2.665426 17 C 3.801653 2.524526 1.498360 2.504545 3.794010 18 H 4.439293 3.211909 2.170988 2.920175 4.239087 19 H 4.058497 2.676736 2.186901 3.438442 4.600277 6 7 8 9 10 6 C 0.000000 7 H 2.159846 0.000000 8 H 3.409083 2.483181 0.000000 9 H 2.157649 4.307305 4.982795 0.000000 10 H 1.089391 2.485361 4.306175 2.482463 0.000000 11 S 4.811983 6.039794 4.897936 4.102425 5.729418 12 O 4.977181 5.646602 3.900140 4.915159 6.023639 13 O 4.532217 5.762801 5.031411 3.926402 5.305401 14 C 3.794999 5.371419 4.643685 2.752251 4.675277 15 H 4.472521 5.912721 4.945701 3.505457 5.376591 16 H 4.054011 5.911665 5.551443 2.433804 4.744532 17 C 4.293634 4.678066 2.743001 4.664933 5.382211 18 H 4.849887 5.321507 3.410416 5.022383 5.926121 19 H 4.840522 4.747106 2.447469 5.553273 5.907597 11 12 13 14 15 11 S 0.000000 12 O 1.680098 0.000000 13 O 1.457866 2.628616 0.000000 14 C 1.845449 2.668388 2.647217 0.000000 15 H 2.445266 2.873481 3.576631 1.103330 0.000000 16 H 2.450678 3.653639 2.936396 1.102722 1.766780 17 C 2.737628 1.438366 3.551775 2.832446 2.870113 18 H 3.211680 2.048441 4.305672 2.975388 2.586590 19 H 3.551756 2.004691 4.181109 3.910728 3.971054 16 17 18 19 16 H 0.000000 17 C 3.928743 0.000000 18 H 4.051196 1.108590 0.000000 19 H 4.996161 1.108733 1.807820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916449 0.8265515 0.6862679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7625131761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000559 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 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) = -0.756487322654E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000496160 0.000098891 0.000480770 2 6 -0.000126350 -0.000293274 -0.000414575 3 6 0.000085810 -0.000355399 -0.000755103 4 6 -0.000116909 -0.000275015 -0.000472539 5 6 -0.000451237 0.000041713 0.000251202 6 6 -0.000716203 0.000195293 0.000844626 7 1 -0.000046575 0.000023710 0.000081884 8 1 0.000000306 -0.000039782 -0.000059593 9 1 -0.000046145 0.000013351 0.000041097 10 1 -0.000066943 0.000059558 0.000138130 11 16 0.000819567 -0.000063282 0.000635719 12 8 0.000720511 0.000188937 0.001394658 13 8 0.000714806 0.001155374 -0.000554913 14 6 -0.000156950 -0.000433047 -0.000400590 15 1 -0.000035460 -0.000063009 -0.000018453 16 1 -0.000019882 -0.000040472 -0.000059213 17 6 -0.000009537 -0.000128818 -0.000847155 18 1 -0.000098763 0.000039112 -0.000175476 19 1 0.000046112 -0.000123842 -0.000110474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394658 RMS 0.000424664 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023165402 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49488 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938588 0.160855 -0.601601 2 6 0 -1.952614 1.145195 -0.502171 3 6 0 -0.737379 0.857135 0.129902 4 6 0 -0.519744 -0.420111 0.686907 5 6 0 -1.513029 -1.404147 0.582103 6 6 0 -2.714355 -1.113213 -0.067460 7 1 0 -3.877481 0.381221 -1.106137 8 1 0 -2.124505 2.130914 -0.932359 9 1 0 -1.341130 -2.398425 0.989560 10 1 0 -3.478091 -1.883988 -0.164145 11 16 0 2.039589 -0.290605 -0.029450 12 8 0 1.636869 1.327417 -0.229183 13 8 0 1.700313 -1.120363 -1.179171 14 6 0 0.810099 -0.708782 1.280649 15 1 0 1.011072 -0.100451 2.179165 16 1 0 0.929261 -1.762241 1.584248 17 6 0 0.367671 1.868199 0.176745 18 1 0 0.515114 2.269519 1.199801 19 1 0 0.216972 2.710770 -0.528192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.421822 1.399746 0.000000 4 C 2.801531 2.432530 1.410311 0.000000 5 C 2.425408 2.805001 2.433006 1.402115 0.000000 6 C 1.399584 2.422732 2.798152 2.421936 1.396337 7 H 1.088411 2.157208 3.408009 3.889927 3.410033 8 H 2.157143 1.089151 2.162182 3.421258 3.894118 9 H 3.410803 3.893124 3.420847 2.163331 1.088190 10 H 2.159586 3.408415 3.887379 3.408671 2.156061 11 S 5.031244 4.268801 3.009028 2.660850 3.772939 12 O 4.736494 3.604457 2.446868 2.923022 4.247527 13 O 4.847113 4.351432 3.400957 2.983496 3.675348 14 C 4.283899 3.774687 2.484150 1.484704 2.523574 15 H 4.837432 4.186242 2.858938 2.161577 3.259036 16 H 4.841125 4.594729 3.428402 2.169366 2.664077 17 C 3.801605 2.523368 1.498527 2.506818 3.795998 18 H 4.429398 3.201639 2.169851 2.927132 4.241549 19 H 4.057711 2.675594 2.186284 3.438260 4.599805 6 7 8 9 10 6 C 0.000000 7 H 2.159872 0.000000 8 H 3.408861 2.482851 0.000000 9 H 2.157500 4.307140 4.982204 0.000000 10 H 1.089373 2.485565 4.306017 2.482394 0.000000 11 S 4.824739 6.051637 4.900885 4.112244 5.744719 12 O 4.991591 5.663249 3.909987 4.922978 6.039881 13 O 4.552499 5.776839 5.026028 3.948064 5.331910 14 C 3.795094 5.371989 4.644694 2.750894 4.675159 15 H 4.466745 5.909582 4.948981 3.496956 5.368862 16 H 4.052815 5.910784 5.551167 2.431678 4.743042 17 C 4.295037 4.677415 2.740452 4.667414 5.383772 18 H 4.845441 5.308287 3.396013 5.027877 5.920950 19 H 4.840227 4.746089 2.445833 5.552939 5.907437 11 12 13 14 15 11 S 0.000000 12 O 1.679307 0.000000 13 O 1.457898 2.626429 0.000000 14 C 1.844688 2.666317 2.648130 0.000000 15 H 2.443764 2.868897 3.576827 1.103534 0.000000 16 H 2.450013 3.651744 2.939900 1.102791 1.766966 17 C 2.738295 1.438084 3.542026 2.838164 2.880838 18 H 3.223246 2.046432 4.307610 2.993965 2.611873 19 H 3.546678 2.004789 4.159526 3.913699 3.982880 16 17 18 19 16 H 0.000000 17 C 3.934024 0.000000 18 H 4.071168 1.108801 0.000000 19 H 4.997758 1.108861 1.808190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979541 0.8233253 0.6840545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6612470644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000221 -0.000069 0.000043 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) = -0.758745378910E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425275 0.000093889 0.000412405 2 6 -0.000111725 -0.000265915 -0.000373868 3 6 0.000072389 -0.000319340 -0.000656750 4 6 -0.000115201 -0.000249417 -0.000407618 5 6 -0.000416200 0.000054151 0.000254072 6 6 -0.000638883 0.000191320 0.000764019 7 1 -0.000038951 0.000021603 0.000068954 8 1 0.000000902 -0.000037100 -0.000053835 9 1 -0.000043039 0.000015009 0.000040639 10 1 -0.000056989 0.000057959 0.000124344 11 16 0.000722432 -0.000041110 0.000534677 12 8 0.000580469 0.000170102 0.001267026 13 8 0.000700106 0.001026109 -0.000494639 14 6 -0.000137857 -0.000411764 -0.000377395 15 1 -0.000030145 -0.000062146 -0.000017984 16 1 -0.000017540 -0.000037544 -0.000058546 17 6 -0.000003017 -0.000116825 -0.000761613 18 1 -0.000087088 0.000031229 -0.000170458 19 1 0.000045610 -0.000120211 -0.000093430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267026 RMS 0.000380100 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026171033 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76062 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945114 0.161961 -0.595799 2 6 0 -1.953721 1.141868 -0.507559 3 6 0 -0.736426 0.852459 0.120379 4 6 0 -0.521034 -0.423376 0.681138 5 6 0 -1.519206 -1.403632 0.586106 6 6 0 -2.723727 -1.110336 -0.056333 7 1 0 -3.886187 0.384462 -1.095305 8 1 0 -2.123731 2.126074 -0.942019 9 1 0 -1.349163 -2.396778 0.997115 10 1 0 -3.492067 -1.877669 -0.143218 11 16 0 2.043584 -0.290653 -0.026385 12 8 0 1.644279 1.328642 -0.215784 13 8 0 1.708133 -1.109513 -1.185041 14 6 0 0.808118 -0.715003 1.275068 15 1 0 1.006178 -0.110791 2.177250 16 1 0 0.926033 -1.769949 1.574237 17 6 0 0.366441 1.866212 0.165571 18 1 0 0.499971 2.280950 1.185405 19 1 0 0.220034 2.699247 -0.551692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.422396 1.399954 0.000000 4 C 2.801669 2.432197 1.410177 0.000000 5 C 2.425118 2.804368 2.433021 1.402240 0.000000 6 C 1.399562 2.422589 2.798778 2.422320 1.396289 7 H 1.088407 2.157205 3.408505 3.890065 3.409842 8 H 2.156914 1.089183 2.162268 3.420961 3.893513 9 H 3.410511 3.892499 3.420767 2.163320 1.088201 10 H 2.159648 3.408351 3.888012 3.409041 2.156109 11 S 5.041448 4.273417 3.009434 2.663732 3.782504 12 O 4.750587 3.614640 2.451022 2.926195 4.256287 13 O 4.859687 4.351652 3.395485 2.987071 3.693127 14 C 4.284385 3.775378 2.485127 1.484737 2.522957 15 H 4.834967 4.187882 2.862732 2.160657 3.252805 16 H 4.840156 4.594076 3.428482 2.169075 2.662664 17 C 3.801388 2.522088 1.498683 2.509110 3.797945 18 H 4.419436 3.191276 2.168766 2.934300 4.244099 19 H 4.056837 2.674432 2.185663 3.437998 4.599256 6 7 8 9 10 6 C 0.000000 7 H 2.159906 0.000000 8 H 3.408633 2.482530 0.000000 9 H 2.157340 4.306972 4.981605 0.000000 10 H 1.089355 2.485767 4.305854 2.482312 0.000000 11 S 4.837358 6.063048 4.903618 4.122383 5.759835 12 O 5.005348 5.679003 3.919339 4.930575 6.055389 13 O 4.573332 5.791064 5.021082 3.970632 5.358874 14 C 3.795108 5.372521 4.645743 2.749451 4.674924 15 H 4.460961 5.906786 4.952750 3.487991 5.361029 16 H 4.051493 5.909771 5.550820 2.429506 4.741398 17 C 4.296302 4.676562 2.737744 4.669886 5.385172 18 H 4.840967 5.294968 3.381381 5.033476 5.915718 19 H 4.839838 4.744975 2.444201 5.552536 5.907174 11 12 13 14 15 11 S 0.000000 12 O 1.678521 0.000000 13 O 1.457924 2.624525 0.000000 14 C 1.843971 2.664261 2.649113 0.000000 15 H 2.442247 2.864568 3.577037 1.103736 0.000000 16 H 2.449332 3.649837 2.943038 1.102867 1.767160 17 C 2.738927 1.437805 3.532595 2.844069 2.892171 18 H 3.234859 2.044422 4.309745 3.013092 2.638262 19 H 3.541297 2.004961 4.137901 3.916631 3.995180 16 17 18 19 16 H 0.000000 17 C 3.939434 0.000000 18 H 4.091759 1.109008 0.000000 19 H 4.999172 1.108986 1.808548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041271 0.8201215 0.6818634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5584537313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760768413210E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362863 0.000088784 0.000354168 2 6 -0.000099545 -0.000239591 -0.000332644 3 6 0.000061270 -0.000285228 -0.000568170 4 6 -0.000111177 -0.000225595 -0.000350301 5 6 -0.000378159 0.000062102 0.000247467 6 6 -0.000565067 0.000184162 0.000684742 7 1 -0.000032382 0.000019662 0.000058154 8 1 0.000001141 -0.000034369 -0.000047926 9 1 -0.000039367 0.000016035 0.000038840 10 1 -0.000047654 0.000055816 0.000110896 11 16 0.000633473 -0.000025711 0.000452417 12 8 0.000458464 0.000152168 0.001140329 13 8 0.000669159 0.000911732 -0.000435630 14 6 -0.000120444 -0.000386806 -0.000350524 15 1 -0.000025690 -0.000060568 -0.000017574 16 1 -0.000015425 -0.000033977 -0.000056917 17 6 0.000005039 -0.000105485 -0.000684179 18 1 -0.000075890 0.000023655 -0.000165712 19 1 0.000045116 -0.000116785 -0.000077436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140329 RMS 0.000338636 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029703202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.02636 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951428 0.163142 -0.590219 2 6 0 -1.954781 1.138563 -0.512897 3 6 0 -0.735547 0.847786 0.111129 4 6 0 -0.522390 -0.426633 0.675584 5 6 0 -1.525494 -1.402952 0.590406 6 6 0 -2.732997 -1.107276 -0.045188 7 1 0 -3.894469 0.387731 -1.085049 8 1 0 -2.122857 2.121226 -0.951661 9 1 0 -1.357418 -2.394893 1.005148 10 1 0 -3.505852 -1.871080 -0.122352 11 16 0 2.047517 -0.290628 -0.023432 12 8 0 1.651169 1.329785 -0.202333 13 8 0 1.716425 -1.098740 -1.190886 14 6 0 0.806180 -0.721521 1.269288 15 1 0 1.001544 -0.121871 2.175340 16 1 0 0.922842 -1.778081 1.563512 17 6 0 0.365189 1.864159 0.154295 18 1 0 0.484949 2.292578 1.170399 19 1 0 0.223273 2.687273 -0.575409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396685 0.000000 3 C 2.422964 1.400175 0.000000 4 C 2.801842 2.431886 1.410032 0.000000 5 C 2.424832 2.803722 2.433011 1.402381 0.000000 6 C 1.399547 2.422429 2.799376 2.422719 1.396233 7 H 1.088404 2.157197 3.409000 3.890236 3.409654 8 H 2.156679 1.089216 2.162360 3.420674 3.892896 9 H 3.410221 3.891865 3.420666 2.163315 1.088213 10 H 2.159709 3.408269 3.888615 3.409424 2.156150 11 S 5.051396 4.277914 3.009907 2.666747 3.792159 12 O 4.763970 3.624347 2.454995 2.929181 4.264678 13 O 4.872576 4.352349 3.390630 2.991276 3.711548 14 C 4.284859 3.776109 2.486157 1.484770 2.522287 15 H 4.832757 4.189888 2.866825 2.159750 3.246399 16 H 4.839098 4.593364 3.428534 2.168760 2.661204 17 C 3.801015 2.520694 1.498833 2.511428 3.799854 18 H 4.409417 3.180804 2.167738 2.941714 4.246788 19 H 4.055883 2.673262 2.185037 3.437646 4.598614 6 7 8 9 10 6 C 0.000000 7 H 2.159948 0.000000 8 H 3.408400 2.482218 0.000000 9 H 2.157170 4.306803 4.980997 0.000000 10 H 1.089338 2.485968 4.305687 2.482217 0.000000 11 S 4.849814 6.074076 4.906187 4.132734 5.774731 12 O 5.018453 5.693923 3.928249 4.937898 6.070156 13 O 4.594568 5.805423 5.016522 3.993882 5.386135 14 C 3.795053 5.373030 4.646836 2.747927 4.674587 15 H 4.455172 5.904302 4.956965 3.478603 5.353105 16 H 4.050068 5.908647 5.550403 2.427305 4.739632 17 C 4.297438 4.675522 2.734885 4.672350 5.386419 18 H 4.836510 5.281552 3.366475 5.039247 5.910477 19 H 4.839346 4.743778 2.442601 5.552041 5.906794 11 12 13 14 15 11 S 0.000000 12 O 1.677747 0.000000 13 O 1.457949 2.622827 0.000000 14 C 1.843288 2.662242 2.650150 0.000000 15 H 2.440724 2.860533 3.577261 1.103937 0.000000 16 H 2.448632 3.647945 2.945842 1.102949 1.767359 17 C 2.739511 1.437527 3.523368 2.850162 2.904115 18 H 3.246507 2.042409 4.311987 3.032781 2.665772 19 H 3.535597 2.005205 4.116092 3.919511 4.007944 16 17 18 19 16 H 0.000000 17 C 3.944969 0.000000 18 H 4.112973 1.109212 0.000000 19 H 5.000377 1.109110 1.808896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101862 0.8169520 0.6796995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4550267155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 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) = -0.762570991628E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308067 0.000083531 0.000304748 2 6 -0.000089760 -0.000214224 -0.000291493 3 6 0.000051960 -0.000252575 -0.000488717 4 6 -0.000105224 -0.000202985 -0.000299968 5 6 -0.000338148 0.000066347 0.000233331 6 6 -0.000494813 0.000174052 0.000607571 7 1 -0.000026721 0.000017848 0.000049204 8 1 0.000001036 -0.000031567 -0.000041968 9 1 -0.000035277 0.000016491 0.000036020 10 1 -0.000038951 0.000053131 0.000097896 11 16 0.000551653 -0.000016048 0.000383897 12 8 0.000352874 0.000135929 0.001018952 13 8 0.000625822 0.000808513 -0.000378353 14 6 -0.000104554 -0.000358586 -0.000321242 15 1 -0.000021934 -0.000058283 -0.000017278 16 1 -0.000013517 -0.000029886 -0.000054461 17 6 0.000014166 -0.000094167 -0.000614213 18 1 -0.000065304 0.000016348 -0.000161643 19 1 0.000044758 -0.000113870 -0.000062283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018952 RMS 0.000300005 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034034794 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.29211 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957555 0.164398 -0.584805 2 6 0 -1.955818 1.135293 -0.518135 3 6 0 -0.734736 0.843125 0.102137 4 6 0 -0.523791 -0.429877 0.670220 5 6 0 -1.531835 -1.402132 0.594919 6 6 0 -2.742130 -1.104061 -0.034071 7 1 0 -3.902393 0.391039 -1.075247 8 1 0 -2.121939 2.116399 -0.961189 9 1 0 -1.365794 -2.392813 1.013511 10 1 0 -3.519391 -1.864270 -0.101633 11 16 0 2.051388 -0.290548 -0.020557 12 8 0 1.657575 1.330839 -0.188835 13 8 0 1.725088 -1.088015 -1.196677 14 6 0 0.804286 -0.728301 1.263342 15 1 0 0.997138 -0.133628 2.173446 16 1 0 0.919682 -1.786583 1.552152 17 6 0 0.363938 1.862042 0.142848 18 1 0 0.470052 2.304477 1.154673 19 1 0 0.226724 2.674781 -0.599465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396624 0.000000 3 C 2.423526 1.400407 0.000000 4 C 2.802045 2.431593 1.409876 0.000000 5 C 2.424550 2.803066 2.432977 1.402534 0.000000 6 C 1.399538 2.422254 2.799949 2.423134 1.396169 7 H 1.088402 2.157184 3.409496 3.890438 3.409466 8 H 2.156438 1.089249 2.162457 3.420394 3.892269 9 H 3.409933 3.891220 3.420545 2.163315 1.088226 10 H 2.159771 3.408169 3.889191 3.409818 2.156185 11 S 5.061112 4.282325 3.010441 2.669856 3.801830 12 O 4.776693 3.633632 2.458797 2.931971 4.272673 13 O 4.885701 4.353457 3.386289 2.995982 3.730420 14 C 4.285325 3.776879 2.487241 1.484803 2.521567 15 H 4.830773 4.192221 2.871195 2.158860 3.239839 16 H 4.837962 4.592597 3.428558 2.168426 2.659705 17 C 3.800498 2.519192 1.498978 2.513777 3.801731 18 H 4.399342 3.170193 2.166772 2.949425 4.249685 19 H 4.054858 2.672102 2.184403 3.437190 4.597858 6 7 8 9 10 6 C 0.000000 7 H 2.159996 0.000000 8 H 3.408159 2.481913 0.000000 9 H 2.156990 4.306631 4.980380 0.000000 10 H 1.089319 2.486168 4.305512 2.482112 0.000000 11 S 4.862077 6.084771 4.908650 4.143180 5.789365 12 O 5.030913 5.708081 3.936796 4.944894 6.084184 13 O 4.616053 5.819870 5.012320 4.017584 5.413525 14 C 3.794937 5.373523 4.647973 2.746318 4.674159 15 H 4.449381 5.902091 4.961573 3.468834 5.345104 16 H 4.048556 5.907425 5.549920 2.425087 4.737764 17 C 4.298456 4.674311 2.731882 4.674806 5.387524 18 H 4.832117 5.268023 3.351218 5.045274 5.905287 19 H 4.838741 4.742516 2.441077 5.551424 5.906285 11 12 13 14 15 11 S 0.000000 12 O 1.676992 0.000000 13 O 1.457973 2.621289 0.000000 14 C 1.842631 2.660259 2.651220 0.000000 15 H 2.439204 2.856784 3.577499 1.104136 0.000000 16 H 2.447916 3.646072 2.948345 1.103036 1.767560 17 C 2.740043 1.437249 3.514242 2.856447 2.916671 18 H 3.258212 2.040391 4.314275 3.053074 2.694452 19 H 3.529548 2.005525 4.093946 3.922320 4.021161 16 17 18 19 16 H 0.000000 17 C 3.950627 0.000000 18 H 4.134844 1.109414 0.000000 19 H 5.001342 1.109234 1.809236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161503 0.8138288 0.6775665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3517745194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 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) = -0.764167014026E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000260028 0.000078176 0.000262845 2 6 -0.000082010 -0.000189834 -0.000251062 3 6 0.000044175 -0.000221157 -0.000417696 4 6 -0.000097728 -0.000181334 -0.000255923 5 6 -0.000297262 0.000067541 0.000213557 6 6 -0.000428334 0.000161380 0.000533266 7 1 -0.000021832 0.000016146 0.000041825 8 1 0.000000648 -0.000028690 -0.000036076 9 1 -0.000030931 0.000016433 0.000032476 10 1 -0.000030920 0.000049942 0.000085457 11 16 0.000476355 -0.000010929 0.000325681 12 8 0.000261675 0.000121925 0.000905455 13 8 0.000573366 0.000714155 -0.000323422 14 6 -0.000090053 -0.000327817 -0.000290557 15 1 -0.000018754 -0.000055366 -0.000017099 16 1 -0.000011792 -0.000025421 -0.000051326 17 6 0.000024142 -0.000082549 -0.000551085 18 1 -0.000055367 0.000009170 -0.000158641 19 1 0.000044651 -0.000111769 -0.000047675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905455 RMS 0.000264074 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039496403 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.55787 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963518 0.165731 -0.579500 2 6 0 -1.956862 1.132079 -0.523217 3 6 0 -0.733986 0.838489 0.093385 4 6 0 -0.525216 -0.433099 0.665019 5 6 0 -1.538165 -1.401198 0.599560 6 6 0 -2.751090 -1.100724 -0.023029 7 1 0 -3.910019 0.394396 -1.065772 8 1 0 -2.121044 2.111629 -0.970497 9 1 0 -1.374183 -2.390581 1.022051 10 1 0 -3.532624 -1.857298 -0.081153 11 16 0 2.055194 -0.290431 -0.017735 12 8 0 1.663533 1.331799 -0.175267 13 8 0 1.734015 -1.077322 -1.202390 14 6 0 0.802437 -0.735305 1.257263 15 1 0 0.992931 -0.145986 2.171575 16 1 0 0.916550 -1.795397 1.540238 17 6 0 0.362706 1.859862 0.131147 18 1 0 0.455274 2.316751 1.138086 19 1 0 0.230433 2.661678 -0.624019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396550 0.000000 3 C 2.424085 1.400650 0.000000 4 C 2.802275 2.431316 1.409711 0.000000 5 C 2.424269 2.802397 2.432923 1.402701 0.000000 6 C 1.399534 2.422065 2.800502 2.423562 1.396098 7 H 1.088399 2.157166 3.409993 3.890666 3.409278 8 H 2.156191 1.089281 2.162559 3.420120 3.891630 9 H 3.409645 3.890565 3.420404 2.163320 1.088240 10 H 2.159832 3.408052 3.889743 3.410223 2.156215 11 S 5.070615 4.286682 3.011035 2.673017 3.811441 12 O 4.788812 3.642557 2.462443 2.934547 4.280246 13 O 4.898978 4.354917 3.382365 3.001060 3.749544 14 C 4.285788 3.777693 2.488380 1.484838 2.520795 15 H 4.828982 4.194834 2.875814 2.157988 3.233147 16 H 4.836759 4.591781 3.428557 2.168075 2.658175 17 C 3.799851 2.517590 1.499121 2.516167 3.803582 18 H 4.389206 3.159395 2.165871 2.957503 4.252876 19 H 4.053770 2.670972 2.183756 3.436607 4.596960 6 7 8 9 10 6 C 0.000000 7 H 2.160049 0.000000 8 H 3.407912 2.481612 0.000000 9 H 2.156802 4.306456 4.979753 0.000000 10 H 1.089301 2.486368 4.305330 2.481998 0.000000 11 S 4.874113 6.095174 4.911071 4.153602 5.803689 12 O 5.042742 5.721557 3.945066 4.951505 6.097478 13 O 4.637630 5.834358 5.008459 4.041495 5.440865 14 C 3.794765 5.374008 4.649160 2.744620 4.673648 15 H 4.443592 5.900114 4.966516 3.458734 5.337042 16 H 4.046969 5.906120 5.549380 2.422854 4.735809 17 C 4.299369 4.672943 2.728740 4.677260 5.388501 18 H 4.827846 5.254353 3.335508 5.051668 5.900216 19 H 4.838010 4.741209 2.439681 5.550645 5.905628 11 12 13 14 15 11 S 0.000000 12 O 1.676260 0.000000 13 O 1.457999 2.619888 0.000000 14 C 1.841992 2.658298 2.652302 0.000000 15 H 2.437693 2.853283 3.577741 1.104332 0.000000 16 H 2.447184 3.644214 2.950575 1.103128 1.767760 17 C 2.740518 1.436972 3.505119 2.862934 2.929839 18 H 3.270025 2.038361 4.316565 3.074047 2.724380 19 H 3.523107 2.005924 4.071288 3.925035 4.034814 16 17 18 19 16 H 0.000000 17 C 3.956412 0.000000 18 H 4.157434 1.109614 0.000000 19 H 5.002027 1.109360 1.809570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220344 0.8107645 0.6754678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2494820935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 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) = -0.765570194721E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000217965 0.000072750 0.000227221 2 6 -0.000075721 -0.000166517 -0.000212039 3 6 0.000037729 -0.000190899 -0.000354454 4 6 -0.000089099 -0.000160649 -0.000217443 5 6 -0.000256597 0.000066281 0.000190011 6 6 -0.000365995 0.000146698 0.000462572 7 1 -0.000017591 0.000014548 0.000035754 8 1 0.000000064 -0.000025750 -0.000030378 9 1 -0.000026500 0.000015918 0.000028488 10 1 -0.000023626 0.000046306 0.000073694 11 16 0.000407255 -0.000009193 0.000275492 12 8 0.000182698 0.000110495 0.000801045 13 8 0.000514729 0.000627503 -0.000271546 14 6 -0.000076855 -0.000295395 -0.000259298 15 1 -0.000016051 -0.000051927 -0.000017013 16 1 -0.000010223 -0.000020755 -0.000047667 17 6 0.000034903 -0.000070545 -0.000494131 18 1 -0.000046046 0.000001902 -0.000157060 19 1 0.000044891 -0.000110768 -0.000033249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801045 RMS 0.000230826 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 = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046669929 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82362 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969337 0.167140 -0.574249 2 6 0 -1.957943 1.128941 -0.528085 3 6 0 -0.733290 0.833893 0.084862 4 6 0 -0.526641 -0.436286 0.659957 5 6 0 -1.544422 -1.400177 0.604244 6 6 0 -2.759838 -1.097302 -0.012115 7 1 0 -3.917405 0.397810 -1.056501 8 1 0 -2.120238 2.106955 -0.979476 9 1 0 -1.382478 -2.388245 1.030619 10 1 0 -3.545485 -1.850231 -0.061011 11 16 0 2.058930 -0.290295 -0.014946 12 8 0 1.669082 1.332662 -0.161585 13 8 0 1.743093 -1.066647 -1.207999 14 6 0 0.800636 -0.742491 1.251083 15 1 0 0.988898 -0.158862 2.169730 16 1 0 0.913441 -1.804457 1.527861 17 6 0 0.361515 1.857623 0.119097 18 1 0 0.440601 2.329525 1.120465 19 1 0 0.234455 2.647846 -0.649257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396464 0.000000 3 C 2.424643 1.400904 0.000000 4 C 2.802526 2.431050 1.409536 0.000000 5 C 2.423987 2.801715 2.432851 1.402879 0.000000 6 C 1.399535 2.421863 2.801038 2.424003 1.396019 7 H 1.088397 2.157143 3.410493 3.890916 3.409088 8 H 2.155936 1.089313 2.162666 3.419849 3.890978 9 H 3.409357 3.889899 3.420245 2.163329 1.088255 10 H 2.159894 3.407919 3.890275 3.410638 2.156239 11 S 5.079915 4.291015 3.011686 2.676189 3.820914 12 O 4.800382 3.651182 2.465947 2.936887 4.287366 13 O 4.912318 4.356668 3.378759 3.006378 3.768716 14 C 4.286252 3.778552 2.489575 1.484875 2.519970 15 H 4.827352 4.197680 2.880655 2.157137 3.226348 16 H 4.835496 4.590924 3.428535 2.167714 2.656614 17 C 3.799084 2.515891 1.499265 2.518605 3.805421 18 H 4.379001 3.148354 2.165043 2.966031 4.256464 19 H 4.052631 2.669900 2.183091 3.435867 4.595885 6 7 8 9 10 6 C 0.000000 7 H 2.160107 0.000000 8 H 3.407659 2.481314 0.000000 9 H 2.156606 4.306278 4.979116 0.000000 10 H 1.089281 2.486566 4.305139 2.481877 0.000000 11 S 4.885877 6.105318 4.913509 4.163879 5.817645 12 O 5.053949 5.734427 3.953152 4.957673 6.110043 13 O 4.659128 5.848831 5.004927 4.065369 5.467966 14 C 3.794540 5.374489 4.650401 2.742826 4.673055 15 H 4.437808 5.898327 4.971736 3.448355 5.328937 16 H 4.045315 5.904742 5.548791 2.420599 4.733775 17 C 4.300191 4.671428 2.725459 4.679720 5.389366 18 H 4.823764 5.240508 3.319215 5.058562 5.895348 19 H 4.837135 4.739879 2.438480 5.549655 5.904801 11 12 13 14 15 11 S 0.000000 12 O 1.675552 0.000000 13 O 1.458030 2.618615 0.000000 14 C 1.841362 2.656330 2.653373 0.000000 15 H 2.436196 2.849970 3.577980 1.104526 0.000000 16 H 2.446443 3.642353 2.952561 1.103223 1.767957 17 C 2.740937 1.436696 3.495897 2.869636 2.943624 18 H 3.282013 2.036309 4.318821 3.095799 2.755660 19 H 3.516210 2.006411 4.047918 3.927625 4.048887 16 17 18 19 16 H 0.000000 17 C 3.962331 0.000000 18 H 4.180832 1.109813 0.000000 19 H 5.002386 1.109488 1.809901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278503 0.8077730 0.6734081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1489664517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 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) = -0.766794509256E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181149 0.000067408 0.000196701 2 6 -0.000070380 -0.000144476 -0.000175194 3 6 0.000032572 -0.000161928 -0.000298352 4 6 -0.000079702 -0.000140939 -0.000183854 5 6 -0.000217363 0.000063093 0.000164455 6 6 -0.000308202 0.000130576 0.000396320 7 1 -0.000013894 0.000013052 0.000030742 8 1 -0.000000614 -0.000022781 -0.000025003 9 1 -0.000022156 0.000015013 0.000024327 10 1 -0.000017142 0.000042309 0.000062724 11 16 0.000344269 -0.000009793 0.000231906 12 8 0.000113830 0.000101898 0.000706042 13 8 0.000452669 0.000548146 -0.000223538 14 6 -0.000064912 -0.000262322 -0.000228211 15 1 -0.000013749 -0.000048103 -0.000016976 16 1 -0.000008791 -0.000016067 -0.000043642 17 6 0.000046418 -0.000058222 -0.000442661 18 1 -0.000037261 -0.000005743 -0.000157211 19 1 0.000045556 -0.000111123 -0.000018574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706042 RMS 0.000200357 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056239398 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08938 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975026 0.168624 -0.569001 2 6 0 -1.959085 1.125904 -0.532680 3 6 0 -0.732640 0.829354 0.076557 4 6 0 -0.528044 -0.439426 0.655014 5 6 0 -1.550542 -1.399097 0.608890 6 6 0 -2.768330 -1.093834 -0.001382 7 1 0 -3.924594 0.401289 -1.047322 8 1 0 -2.119582 2.102421 -0.988011 9 1 0 -1.390574 -2.385854 1.039070 10 1 0 -3.557905 -1.843145 -0.041313 11 16 0 2.062588 -0.290159 -0.012172 12 8 0 1.674254 1.333426 -0.147737 13 8 0 1.752203 -1.055978 -1.213481 14 6 0 0.798885 -0.749817 1.244837 15 1 0 0.985020 -0.172165 2.167916 16 1 0 0.910353 -1.813697 1.515118 17 6 0 0.360389 1.855326 0.106599 18 1 0 0.426022 2.342939 1.101612 19 1 0 0.238859 2.633145 -0.675377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.425201 1.401170 0.000000 4 C 2.802794 2.430792 1.409352 0.000000 5 C 2.423701 2.801021 2.432763 1.403068 0.000000 6 C 1.399541 2.421650 2.801563 2.424455 1.395931 7 H 1.088395 2.157115 3.410998 3.891182 3.408893 8 H 2.155673 1.089345 2.162779 3.419577 3.890312 9 H 3.409067 3.889222 3.420069 2.163340 1.088271 10 H 2.159957 3.407773 3.890792 3.411063 2.156258 11 S 5.089017 4.295348 3.012388 2.679327 3.830166 12 O 4.811448 3.659563 2.469319 2.938967 4.294005 13 O 4.925617 4.358642 3.375370 3.011800 3.787729 14 C 4.286717 3.779457 2.490829 1.484916 2.519088 15 H 4.825849 4.200709 2.885685 2.156308 3.219472 16 H 4.834182 4.590033 3.428499 2.167346 2.655024 17 C 3.798209 2.514099 1.499411 2.521102 3.807259 18 H 4.368721 3.137009 2.164296 2.975105 4.260565 19 H 4.051449 2.668914 2.182403 3.434934 4.594592 6 7 8 9 10 6 C 0.000000 7 H 2.160169 0.000000 8 H 3.407398 2.481015 0.000000 9 H 2.156401 4.306096 4.978467 0.000000 10 H 1.089261 2.486765 4.304939 2.481750 0.000000 11 S 4.897324 6.115226 4.916020 4.173893 5.831171 12 O 5.064540 5.746758 3.961137 4.963338 6.121880 13 O 4.680367 5.863213 5.001704 4.088962 5.494621 14 C 3.794263 5.374969 4.651702 2.740928 4.672383 15 H 4.432038 5.896687 4.977165 3.437755 5.320812 16 H 4.043598 5.903302 5.548166 2.418316 4.731667 17 C 4.300940 4.669779 2.722037 4.682199 5.390138 18 H 4.819947 5.226450 3.302193 5.066105 5.890777 19 H 4.836097 4.738551 2.437551 5.548400 5.903781 11 12 13 14 15 11 S 0.000000 12 O 1.674875 0.000000 13 O 1.458068 2.617468 0.000000 14 C 1.840735 2.654324 2.654408 0.000000 15 H 2.434720 2.846769 3.578204 1.104718 0.000000 16 H 2.445697 3.640469 2.954336 1.103321 1.768148 17 C 2.741294 1.436422 3.486467 2.876567 2.958025 18 H 3.294247 2.034225 4.321001 3.118442 2.788410 19 H 3.508780 2.006996 4.023605 3.930049 4.063353 16 17 18 19 16 H 0.000000 17 C 3.968390 0.000000 18 H 4.205138 1.110012 0.000000 19 H 5.002358 1.109621 1.810232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336055 0.8048695 0.6713937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0511132000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 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) = -0.767854588895E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000149059 0.000062116 0.000170289 2 6 -0.000065336 -0.000123923 -0.000141267 3 6 0.000028609 -0.000134333 -0.000248957 4 6 -0.000069972 -0.000122453 -0.000154550 5 6 -0.000180577 0.000058540 0.000138609 6 6 -0.000255537 0.000113798 0.000335291 7 1 -0.000010657 0.000011654 0.000026569 8 1 -0.000001283 -0.000019833 -0.000020080 9 1 -0.000018062 0.000013804 0.000020237 10 1 -0.000011551 0.000038057 0.000052672 11 16 0.000287435 -0.000011820 0.000193900 12 8 0.000053164 0.000096260 0.000620286 13 8 0.000389885 0.000476213 -0.000180080 14 6 -0.000054204 -0.000229632 -0.000198031 15 1 -0.000011786 -0.000044048 -0.000016941 16 1 -0.000007479 -0.000011538 -0.000039422 17 6 0.000058640 -0.000045729 -0.000395989 18 1 -0.000028912 -0.000014094 -0.000159336 19 1 0.000046682 -0.000113040 -0.000003200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620286 RMS 0.000172869 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069211927 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.35513 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980588 0.170180 -0.563714 2 6 0 -1.960308 1.122991 -0.536942 3 6 0 -0.732029 0.824890 0.068468 4 6 0 -0.529402 -0.442503 0.650177 5 6 0 -1.556465 -1.397985 0.613424 6 6 0 -2.776519 -1.090364 0.009112 7 1 0 -3.931617 0.404836 -1.038142 8 1 0 -2.119130 2.098074 -0.995994 9 1 0 -1.398373 -2.383457 1.047274 10 1 0 -3.569811 -1.836120 -0.022170 11 16 0 2.066158 -0.290039 -0.009401 12 8 0 1.679077 1.334089 -0.133668 13 8 0 1.761218 -1.045302 -1.218818 14 6 0 0.797192 -0.757238 1.238568 15 1 0 0.981283 -0.185796 2.166137 16 1 0 0.907290 -1.823050 1.502117 17 6 0 0.359357 1.852968 0.093554 18 1 0 0.411539 2.357123 1.081314 19 1 0 0.243722 2.617418 -0.702567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.425762 1.401448 0.000000 4 C 2.803074 2.430538 1.409159 0.000000 5 C 2.423411 2.800313 2.432663 1.403266 0.000000 6 C 1.399552 2.421428 2.802082 2.424917 1.395835 7 H 1.088393 2.157082 3.411509 3.891461 3.408691 8 H 2.155401 1.089376 2.162898 3.419305 3.889634 9 H 3.408775 3.888533 3.419878 2.163354 1.088289 10 H 2.160021 3.407613 3.891298 3.411496 2.156271 11 S 5.097912 4.299696 3.013134 2.682390 3.839121 12 O 4.822043 3.667740 2.472564 2.940760 4.300128 13 O 4.938753 4.360757 3.372091 3.017192 3.806378 14 C 4.287184 3.780410 2.492143 1.484962 2.518146 15 H 4.824441 4.203870 2.890872 2.155506 3.212552 16 H 4.832827 4.589122 3.428455 2.166979 2.653402 17 C 3.797237 2.512217 1.499565 2.523669 3.809112 18 H 4.358367 3.125299 2.163641 2.984821 4.265302 19 H 4.050239 2.668050 2.181683 3.433766 4.593035 6 7 8 9 10 6 C 0.000000 7 H 2.160235 0.000000 8 H 3.407130 2.480713 0.000000 9 H 2.156190 4.305910 4.977806 0.000000 10 H 1.089240 2.486963 4.304729 2.481619 0.000000 11 S 4.908399 6.124905 4.918647 4.183531 5.844200 12 O 5.074514 5.758599 3.969088 4.968447 6.132983 13 O 4.701158 5.877406 4.998756 4.112036 5.520618 14 C 3.793935 5.375449 4.653065 2.738920 4.671633 15 H 4.426294 5.895153 4.982740 3.427001 5.312694 16 H 4.041823 5.901814 5.547522 2.415992 4.729488 17 C 4.301633 4.668005 2.718472 4.684708 5.390836 18 H 4.816482 5.212151 3.284296 5.074450 5.886604 19 H 4.834872 4.737255 2.436983 5.546816 5.902540 11 12 13 14 15 11 S 0.000000 12 O 1.674236 0.000000 13 O 1.458115 2.616448 0.000000 14 C 1.840102 2.652244 2.655386 0.000000 15 H 2.433267 2.843601 3.578404 1.104908 0.000000 16 H 2.444951 3.638540 2.955939 1.103420 1.768333 17 C 2.741578 1.436150 3.476709 2.883736 2.973037 18 H 3.306795 2.032101 4.323048 3.142086 2.822745 19 H 3.500723 2.007691 3.998103 3.932256 4.078170 16 17 18 19 16 H 0.000000 17 C 3.974593 0.000000 18 H 4.230449 1.110210 0.000000 19 H 5.001871 1.109758 1.810565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393027 0.8020707 0.6694334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9568992335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 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) = -0.768766012881E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000121281 0.000056968 0.000147175 2 6 -0.000060176 -0.000105158 -0.000111003 3 6 0.000025829 -0.000108311 -0.000205922 4 6 -0.000060307 -0.000105380 -0.000129080 5 6 -0.000147259 0.000053147 0.000114013 6 6 -0.000208538 0.000097130 0.000280303 7 1 -0.000007820 0.000010344 0.000023054 8 1 -0.000001849 -0.000016977 -0.000015727 9 1 -0.000014361 0.000012395 0.000016427 10 1 -0.000006929 0.000033679 0.000043660 11 16 0.000236945 -0.000014436 0.000160814 12 8 -0.000000877 0.000093614 0.000543400 13 8 0.000328992 0.000412016 -0.000141799 14 6 -0.000044743 -0.000198382 -0.000169499 15 1 -0.000010114 -0.000039927 -0.000016866 16 1 -0.000006284 -0.000007341 -0.000035176 17 6 0.000071404 -0.000033280 -0.000353477 18 1 -0.000020897 -0.000023463 -0.000163577 19 1 0.000048265 -0.000116638 0.000013281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543400 RMS 0.000148652 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086829357 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62088 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986018 0.171802 -0.558362 2 6 0 -1.961620 1.120225 -0.540824 3 6 0 -0.731444 0.820520 0.060599 4 6 0 -0.530692 -0.445503 0.645444 5 6 0 -1.562136 -1.396868 0.617785 6 6 0 -2.784359 -1.086935 0.019309 7 1 0 -3.938484 0.408447 -1.028898 8 1 0 -2.118916 2.093957 -1.003331 9 1 0 -1.405793 -2.381098 1.055122 10 1 0 -3.581136 -1.829236 -0.003694 11 16 0 2.069626 -0.289953 -0.006624 12 8 0 1.683566 1.334651 -0.119331 13 8 0 1.770005 -1.034602 -1.223999 14 6 0 0.795562 -0.764709 1.232319 15 1 0 0.977679 -0.199654 2.164404 16 1 0 0.904255 -1.832449 1.488970 17 6 0 0.358452 1.850538 0.079879 18 1 0 0.397169 2.372181 1.059366 19 1 0 0.249125 2.600501 -0.730975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396139 0.000000 3 C 2.426325 1.401737 0.000000 4 C 2.803363 2.430287 1.408957 0.000000 5 C 2.423115 2.799593 2.432554 1.403474 0.000000 6 C 1.399567 2.421199 2.802597 2.425386 1.395729 7 H 1.088392 2.157044 3.412025 3.891748 3.408483 8 H 2.155120 1.089407 2.163023 3.419031 3.888943 9 H 3.408481 3.887834 3.419675 2.163369 1.088308 10 H 2.160087 3.407442 3.891797 3.411936 2.156279 11 S 5.106581 4.304058 3.013911 2.685338 3.847706 12 O 4.832182 3.675733 2.475678 2.942238 4.305708 13 O 4.951589 4.362916 3.368816 3.022425 3.824470 14 C 4.287650 3.781411 2.493517 1.485013 2.517145 15 H 4.823104 4.207115 2.896179 2.154731 3.205623 16 H 4.831440 4.588201 3.428411 2.166617 2.651751 17 C 3.796181 2.510252 1.499728 2.526311 3.810991 18 H 4.347950 3.113179 2.163089 2.995263 4.270785 19 H 4.049016 2.667353 2.180926 3.432315 4.591164 6 7 8 9 10 6 C 0.000000 7 H 2.160303 0.000000 8 H 3.406857 2.480408 0.000000 9 H 2.155971 4.305720 4.977136 0.000000 10 H 1.089217 2.487160 4.304509 2.481484 0.000000 11 S 4.919047 6.134345 4.921416 4.192699 5.856664 12 O 5.083862 5.769975 3.977043 4.972954 6.143341 13 O 4.721312 5.891290 4.996027 4.134384 5.545746 14 C 3.793555 5.375927 4.654491 2.736800 4.670807 15 H 4.420592 5.893694 4.988396 3.416159 5.304619 16 H 4.039996 5.900288 5.546872 2.413620 4.727239 17 C 4.302288 4.666120 2.714765 4.687260 5.391482 18 H 4.813452 5.197594 3.265396 5.083734 5.882934 19 H 4.833439 4.736025 2.436880 5.544838 5.901052 11 12 13 14 15 11 S 0.000000 12 O 1.673643 0.000000 13 O 1.458176 2.615554 0.000000 14 C 1.839459 2.650060 2.656290 0.000000 15 H 2.431844 2.840390 3.578574 1.105096 0.000000 16 H 2.444214 3.636548 2.957411 1.103518 1.768508 17 C 2.741769 1.435880 3.466498 2.891142 2.988641 18 H 3.319699 2.029929 4.324882 3.166813 2.858747 19 H 3.491938 2.008508 3.971162 3.934178 4.093272 16 17 18 19 16 H 0.000000 17 C 3.980933 0.000000 18 H 4.256831 1.110407 0.000000 19 H 5.000840 1.109902 1.810902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449401 0.7993938 0.6675382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8673714411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 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) = -0.769545437398E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000097546 0.000051984 0.000126797 2 6 -0.000054622 -0.000088432 -0.000084997 3 6 0.000024165 -0.000084134 -0.000169041 4 6 -0.000051069 -0.000089942 -0.000107126 5 6 -0.000118206 0.000047436 0.000091915 6 6 -0.000167753 0.000081376 0.000232095 7 1 -0.000005367 0.000009125 0.000020053 8 1 -0.000002246 -0.000014303 -0.000012022 9 1 -0.000011169 0.000010896 0.000013072 10 1 -0.000003312 0.000029344 0.000035800 11 16 0.000193135 -0.000016994 0.000132315 12 8 -0.000049524 0.000093912 0.000474983 13 8 0.000272432 0.000355879 -0.000109199 14 6 -0.000036569 -0.000169572 -0.000143353 15 1 -0.000008695 -0.000035904 -0.000016716 16 1 -0.000005208 -0.000003630 -0.000031092 17 6 0.000084449 -0.000021084 -0.000314743 18 1 -0.000013131 -0.000034098 -0.000169874 19 1 0.000050236 -0.000121860 0.000031133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474983 RMS 0.000128056 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110420406 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.88662 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991299 0.173482 -0.552939 2 6 0 -1.963016 1.117625 -0.544290 3 6 0 -0.730876 0.816260 0.052964 4 6 0 -0.531897 -0.448414 0.640823 5 6 0 -1.567515 -1.395768 0.621934 6 6 0 -2.791812 -1.083583 0.029160 7 1 0 -3.945189 0.412112 -1.019567 8 1 0 -2.118951 2.090103 -1.009956 9 1 0 -1.412776 -2.378813 1.062544 10 1 0 -3.591826 -1.822562 0.014020 11 16 0 2.072978 -0.289912 -0.003837 12 8 0 1.687725 1.335116 -0.104698 13 8 0 1.778443 -1.023856 -1.229018 14 6 0 0.794005 -0.772187 1.226136 15 1 0 0.974208 -0.213642 2.162726 16 1 0 0.901260 -1.841830 1.475785 17 6 0 0.357713 1.848018 0.065521 18 1 0 0.382958 2.388159 1.035597 19 1 0 0.255148 2.582247 -0.760674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.426889 1.402035 0.000000 4 C 2.803655 2.430036 1.408748 0.000000 5 C 2.422814 2.798865 2.432439 1.403689 0.000000 6 C 1.399587 2.420964 2.803110 2.425858 1.395616 7 H 1.088390 2.156999 3.412545 3.892038 3.408267 8 H 2.154830 1.089437 2.163152 3.418754 3.888244 9 H 3.408185 3.887127 3.419463 2.163385 1.088328 10 H 2.160154 3.407262 3.892292 3.412380 2.156281 11 S 5.114992 4.308422 3.014704 2.688137 3.855866 12 O 4.841857 3.683538 2.478649 2.943382 4.310720 13 O 4.963984 4.365010 3.365441 3.027393 3.841846 14 C 4.288114 3.782455 2.494947 1.485071 2.516087 15 H 4.821819 4.210403 2.901570 2.153987 3.198722 16 H 4.830033 4.587282 3.428372 2.166266 2.650073 17 C 3.795056 2.508212 1.499903 2.529027 3.812906 18 H 4.337494 3.100628 2.162652 3.006485 4.277098 19 H 4.047804 2.666869 2.180129 3.430530 4.588933 6 7 8 9 10 6 C 0.000000 7 H 2.160373 0.000000 8 H 3.406580 2.480099 0.000000 9 H 2.155747 4.305527 4.976459 0.000000 10 H 1.089193 2.487355 4.304281 2.481346 0.000000 11 S 4.929218 6.143523 4.924329 4.201328 5.868504 12 O 5.092571 5.780886 3.985007 4.976829 6.152941 13 O 4.740656 5.904730 4.993437 4.155845 5.569818 14 C 3.793126 5.376403 4.655977 2.734574 4.669907 15 H 4.414953 5.892285 4.994075 3.405298 5.296624 16 H 4.038124 5.898738 5.546231 2.411199 4.724929 17 C 4.302920 4.664141 2.710927 4.689860 5.392094 18 H 4.810933 5.182790 3.245408 5.094056 5.879856 19 H 4.831781 4.734906 2.437354 5.542401 5.899297 11 12 13 14 15 11 S 0.000000 12 O 1.673113 0.000000 13 O 1.458251 2.614780 0.000000 14 C 1.838802 2.647749 2.657111 0.000000 15 H 2.430454 2.837071 3.578711 1.105281 0.000000 16 H 2.443492 3.634479 2.958799 1.103615 1.768674 17 C 2.741840 1.435609 3.455715 2.898767 3.004793 18 H 3.332965 2.027705 4.326397 3.192656 2.896440 19 H 3.482328 2.009457 3.942557 3.935735 4.108566 16 17 18 19 16 H 0.000000 17 C 3.987389 0.000000 18 H 4.284299 1.110602 0.000000 19 H 4.999167 1.110050 1.811242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505118 0.7968545 0.6657208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7835615923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 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) = -0.770210500120E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077686 0.000047267 0.000108887 2 6 -0.000048689 -0.000073960 -0.000063593 3 6 0.000023534 -0.000062115 -0.000138170 4 6 -0.000042583 -0.000076325 -0.000088508 5 6 -0.000093954 0.000041867 0.000073193 6 6 -0.000133541 0.000067247 0.000191214 7 1 -0.000003304 0.000008004 0.000017473 8 1 -0.000002441 -0.000011898 -0.000009002 9 1 -0.000008552 0.000009425 0.000010280 10 1 -0.000000683 0.000025234 0.000029170 11 16 0.000156128 -0.000019113 0.000107994 12 8 -0.000093395 0.000096764 0.000414680 13 8 0.000222436 0.000308203 -0.000082198 14 6 -0.000029690 -0.000144062 -0.000120326 15 1 -0.000007494 -0.000032139 -0.000016475 16 1 -0.000004262 -0.000000513 -0.000027368 17 6 0.000097310 -0.000009407 -0.000279695 18 1 -0.000005573 -0.000046067 -0.000177896 19 1 0.000052440 -0.000128411 0.000050342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414680 RMS 0.000111409 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140918808 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15235 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996409 0.175208 -0.547455 2 6 0 -1.964479 1.115202 -0.547330 3 6 0 -0.730314 0.812121 0.045575 4 6 0 -0.533006 -0.451227 0.636328 5 6 0 -1.572581 -1.394697 0.625856 6 6 0 -2.798855 -1.080334 0.038632 7 1 0 -3.951707 0.415818 -1.010165 8 1 0 -2.119219 2.086534 -1.015846 9 1 0 -1.419299 -2.376623 1.069512 10 1 0 -3.601854 -1.816148 0.030909 11 16 0 2.076204 -0.289922 -0.001039 12 8 0 1.691542 1.335490 -0.089768 13 8 0 1.786440 -1.013042 -1.233880 14 6 0 0.792528 -0.779637 1.220056 15 1 0 0.970872 -0.227682 2.161115 16 1 0 0.898317 -1.851146 1.462647 17 6 0 0.357176 1.845380 0.050470 18 1 0 0.368974 2.405024 1.009906 19 1 0 0.261853 2.562544 -0.791633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395876 0.000000 3 C 2.427453 1.402340 0.000000 4 C 2.803947 2.429787 1.408534 0.000000 5 C 2.422508 2.798132 2.432321 1.403909 0.000000 6 C 1.399611 2.420726 2.803622 2.426332 1.395494 7 H 1.088388 2.156950 3.413066 3.892329 3.408045 8 H 2.154535 1.089466 2.163284 3.418477 3.887540 9 H 3.407888 3.886418 3.419245 2.163403 1.088350 10 H 2.160223 3.407077 3.892783 3.412824 2.156278 11 S 5.123116 4.312764 3.015496 2.690769 3.863568 12 O 4.851043 3.691122 2.481456 2.944179 4.315152 13 O 4.975817 4.366940 3.361886 3.032020 3.858406 14 C 4.288573 3.783537 2.496426 1.485136 2.514977 15 H 4.820580 4.213703 2.907014 2.153276 3.191880 16 H 4.828613 4.586374 3.428341 2.165932 2.648377 17 C 3.793879 2.506113 1.500094 2.531809 3.814856 18 H 4.327038 3.087657 2.162339 3.018493 4.284275 19 H 4.046637 2.666653 2.179287 3.428366 4.586303 6 7 8 9 10 6 C 0.000000 7 H 2.160443 0.000000 8 H 3.406300 2.479786 0.000000 9 H 2.155517 4.305331 4.975779 0.000000 10 H 1.089169 2.487549 4.304048 2.481205 0.000000 11 S 4.938879 6.152408 4.927368 4.209388 5.879689 12 O 5.100624 5.791304 3.992943 4.980065 6.161772 13 O 4.759069 5.917602 4.990900 4.176329 5.592708 14 C 3.792652 5.376873 4.657516 2.732253 4.668942 15 H 4.409398 5.890916 4.999734 3.394475 5.288746 16 H 4.036217 5.897174 5.545608 2.408739 4.722567 17 C 4.303542 4.662088 2.706975 4.692507 5.392688 18 H 4.808975 5.167777 3.224316 5.105450 5.877432 19 H 4.829890 4.733950 2.438516 5.539450 5.897266 11 12 13 14 15 11 S 0.000000 12 O 1.672663 0.000000 13 O 1.458342 2.614116 0.000000 14 C 1.838129 2.645303 2.657845 0.000000 15 H 2.429103 2.833610 3.578817 1.105465 0.000000 16 H 2.442789 3.632334 2.960142 1.103709 1.768829 17 C 2.741756 1.435336 3.444260 2.906574 3.021428 18 H 3.346548 2.025432 4.327466 3.219569 2.935763 19 H 3.471811 2.010544 3.912130 3.936836 4.123929 16 17 18 19 16 H 0.000000 17 C 3.993918 0.000000 18 H 4.312790 1.110792 0.000000 19 H 4.996751 1.110202 1.811583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560110 0.7944640 0.6639928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7063443898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 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) = -0.770779472399E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-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 -0.000061645 0.000042886 0.000093496 2 6 -0.000042555 -0.000061815 -0.000046758 3 6 0.000023727 -0.000042475 -0.000113226 4 6 -0.000035179 -0.000064844 -0.000073143 5 6 -0.000074566 0.000036836 0.000058289 6 6 -0.000106065 0.000055386 0.000157820 7 1 -0.000001643 0.000007000 0.000015272 8 1 -0.000002444 -0.000009833 -0.000006657 9 1 -0.000006519 0.000008090 0.000008077 10 1 0.000001050 0.000021527 0.000023790 11 16 0.000126087 -0.000020390 0.000087858 12 8 -0.000132483 0.000101529 0.000362201 13 8 0.000180623 0.000268962 -0.000060740 14 6 -0.000024111 -0.000122547 -0.000100916 15 1 -0.000006523 -0.000028795 -0.000016196 16 1 -0.000003460 0.000001978 -0.000024103 17 6 0.000109330 0.000001363 -0.000248563 18 1 0.000001742 -0.000059153 -0.000187001 19 1 0.000054635 -0.000135707 0.000070500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362201 RMS 0.000098869 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178090300 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.41809 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001330 0.176973 -0.541933 2 6 0 -1.965984 1.112959 -0.549955 3 6 0 -0.729751 0.808107 0.038445 4 6 0 -0.534019 -0.453943 0.631975 5 6 0 -1.577336 -1.393662 0.629561 6 6 0 -2.805487 -1.077199 0.047715 7 1 0 -3.958014 0.419550 -1.000734 8 1 0 -2.119682 2.083254 -1.021021 9 1 0 -1.425377 -2.374536 1.076046 10 1 0 -3.611233 -1.810008 0.046961 11 16 0 2.079301 -0.289982 0.001766 12 8 0 1.694994 1.335782 -0.074577 13 8 0 1.793953 -1.002142 -1.238591 14 6 0 0.791133 -0.787038 1.214101 15 1 0 0.967674 -0.241722 2.159575 16 1 0 0.895436 -1.860364 1.449611 17 6 0 0.356869 1.842585 0.034764 18 1 0 0.355303 2.422649 0.982280 19 1 0 0.269280 2.541337 -0.823701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.428012 1.402648 0.000000 4 C 2.804236 2.429540 1.408318 0.000000 5 C 2.422200 2.797401 2.432201 1.404132 0.000000 6 C 1.399638 2.420489 2.804130 2.426804 1.395367 7 H 1.088386 2.156896 3.413583 3.892617 3.407818 8 H 2.154236 1.089495 2.163418 3.418200 3.886837 9 H 3.407592 3.885712 3.419024 2.163422 1.088373 10 H 2.160294 3.406888 3.893268 3.413267 2.156270 11 S 5.130933 4.317056 3.016276 2.693231 3.870818 12 O 4.859704 3.698432 2.484070 2.944628 4.319006 13 O 4.987022 4.368638 3.358110 3.036280 3.874128 14 C 4.289027 3.784650 2.497947 1.485211 2.513827 15 H 4.819382 4.216997 2.912488 2.152598 3.185119 16 H 4.827192 4.585482 3.428317 2.165616 2.646676 17 C 3.792670 2.503977 1.500301 2.534637 3.816834 18 H 4.316628 3.074314 2.162155 3.031236 4.292287 19 H 4.045553 2.666760 2.178404 3.425782 4.583249 6 7 8 9 10 6 C 0.000000 7 H 2.160514 0.000000 8 H 3.406022 2.479473 0.000000 9 H 2.155285 4.305134 4.975102 0.000000 10 H 1.089144 2.487740 4.303812 2.481063 0.000000 11 S 4.948028 6.160976 4.930497 4.216896 5.890221 12 O 5.108010 5.801185 4.000778 4.982681 6.169830 13 O 4.776512 5.929832 4.988341 4.195843 5.614386 14 C 3.792140 5.377336 4.659097 2.729858 4.667923 15 H 4.403944 5.889587 5.005344 3.383728 5.281007 16 H 4.034290 5.895607 5.545005 2.406262 4.720172 17 C 4.304161 4.659990 2.702945 4.695186 5.393275 18 H 4.807592 5.152616 3.202180 5.117870 5.875679 19 H 4.827770 4.733216 2.440474 5.535946 5.894966 11 12 13 14 15 11 S 0.000000 12 O 1.672312 0.000000 13 O 1.458452 2.613543 0.000000 14 C 1.837443 2.642729 2.658498 0.000000 15 H 2.427794 2.830008 3.578897 1.105648 0.000000 16 H 2.442108 3.630123 2.961470 1.103800 1.768974 17 C 2.741478 1.435055 3.432071 2.914504 3.038460 18 H 3.360349 2.023117 4.327953 3.247426 2.976558 19 H 3.460338 2.011768 3.879820 3.937390 4.139215 16 17 18 19 16 H 0.000000 17 C 4.000460 0.000000 18 H 4.342159 1.110975 0.000000 19 H 4.993495 1.110355 1.811920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614348 0.7922252 0.6623615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6362304516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 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) = -0.771270689041E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049220 0.000039199 0.000080769 2 6 -0.000036824 -0.000051995 -0.000034103 3 6 0.000024592 -0.000025634 -0.000093882 4 6 -0.000028980 -0.000055432 -0.000060993 5 6 -0.000059972 0.000032528 0.000047037 6 6 -0.000084944 0.000045964 0.000131815 7 1 -0.000000396 0.000006143 0.000013449 8 1 -0.000002306 -0.000008140 -0.000004909 9 1 -0.000005027 0.000006962 0.000006432 10 1 0.000002044 0.000018369 0.000019609 11 16 0.000102804 -0.000020860 0.000071873 12 8 -0.000166407 0.000107300 0.000317304 13 8 0.000147894 0.000237978 -0.000044191 14 6 -0.000019777 -0.000105363 -0.000085443 15 1 -0.000005762 -0.000025989 -0.000015933 16 1 -0.000002815 0.000003876 -0.000021430 17 6 0.000119840 0.000010862 -0.000221936 18 1 0.000008720 -0.000072845 -0.000196226 19 1 0.000056538 -0.000142923 0.000090756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317304 RMS 0.000090260 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219879904 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.68382 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006059 0.178778 -0.536396 2 6 0 -1.967510 1.110893 -0.552195 3 6 0 -0.729187 0.804212 0.031575 4 6 0 -0.534946 -0.456571 0.627768 5 6 0 -1.581809 -1.392660 0.633074 6 6 0 -2.811738 -1.074166 0.056427 7 1 0 -3.964096 0.423308 -0.991315 8 1 0 -2.120293 2.080256 -1.025535 9 1 0 -1.431061 -2.372545 1.082190 10 1 0 -3.620014 -1.804123 0.062219 11 16 0 2.082278 -0.290079 0.004581 12 8 0 1.698046 1.336001 -0.059197 13 8 0 1.801017 -0.991146 -1.243157 14 6 0 0.789818 -0.794384 1.208270 15 1 0 0.964604 -0.255752 2.158103 16 1 0 0.892626 -1.869479 1.436676 17 6 0 0.356812 1.839589 0.018481 18 1 0 0.342038 2.440826 0.952794 19 1 0 0.277432 2.518633 -0.856631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395590 0.000000 3 C 2.428560 1.402956 0.000000 4 C 2.804522 2.429299 1.408101 0.000000 5 C 2.421893 2.796678 2.432080 1.404356 0.000000 6 C 1.399667 2.420253 2.804628 2.427269 1.395237 7 H 1.088385 2.156839 3.414092 3.892902 3.407590 8 H 2.153940 1.089522 2.163550 3.417928 3.886142 9 H 3.407299 3.885014 3.418802 2.163442 1.088396 10 H 2.160365 3.406698 3.893743 3.413706 2.156259 11 S 5.138448 4.321285 3.017041 2.695541 3.877657 12 O 4.867801 3.705405 2.486464 2.944740 4.322301 13 O 4.997620 4.370102 3.354130 3.040206 3.889084 14 C 4.289474 3.785786 2.499500 1.485295 2.512648 15 H 4.818226 4.220276 2.917974 2.151953 3.178442 16 H 4.825776 4.584605 3.428296 2.165318 2.644988 17 C 3.791449 2.501828 1.500524 2.537482 3.818824 18 H 4.306310 3.060675 2.162099 3.044610 4.301050 19 H 4.044600 2.667242 2.177483 3.422753 4.579762 6 7 8 9 10 6 C 0.000000 7 H 2.160583 0.000000 8 H 3.405748 2.479164 0.000000 9 H 2.155052 4.304937 4.974434 0.000000 10 H 1.089119 2.487926 4.303577 2.480919 0.000000 11 S 4.956700 6.169227 4.933684 4.223915 5.900151 12 O 5.114727 5.810482 4.008422 4.984716 6.177126 13 O 4.793049 5.941433 4.985734 4.214479 5.634936 14 C 3.791600 5.377792 4.660707 2.727415 4.666864 15 H 4.398591 5.888296 5.010896 3.373071 5.273414 16 H 4.032359 5.894044 5.544418 2.403800 4.717766 17 C 4.304779 4.657874 2.698878 4.697876 5.393857 18 H 4.806761 5.137385 3.179131 5.131196 5.874570 19 H 4.825438 4.732768 2.443316 5.531872 5.892418 11 12 13 14 15 11 S 0.000000 12 O 1.672077 0.000000 13 O 1.458579 2.613040 0.000000 14 C 1.836748 2.640056 2.659085 0.000000 15 H 2.426526 2.826312 3.578961 1.105829 0.000000 16 H 2.441449 3.627870 2.962794 1.103888 1.769111 17 C 2.740969 1.434763 3.419140 2.922483 3.055789 18 H 3.374224 2.020773 4.327731 3.276029 3.018591 19 H 3.447901 2.013122 3.845681 3.937314 4.154279 16 17 18 19 16 H 0.000000 17 C 4.006939 0.000000 18 H 4.372187 1.111146 0.000000 19 H 4.989313 1.110506 1.812249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667888 0.7901304 0.6608261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5732019789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000284 -0.000062 0.000049 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) = -0.771701866752E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040235 0.000036254 0.000070968 2 6 -0.000031769 -0.000044242 -0.000024833 3 6 0.000025694 -0.000011667 -0.000079841 4 6 -0.000024089 -0.000048255 -0.000051863 5 6 -0.000049464 0.000029101 0.000038980 6 6 -0.000069637 0.000039076 0.000112505 7 1 0.000000459 0.000005467 0.000012024 8 1 -0.000002098 -0.000006809 -0.000003643 9 1 -0.000003996 0.000006060 0.000005256 10 1 0.000002497 0.000015833 0.000016518 11 16 0.000085744 -0.000020645 0.000060032 12 8 -0.000194640 0.000113074 0.000279791 13 8 0.000124250 0.000214730 -0.000031782 14 6 -0.000016563 -0.000092519 -0.000073885 15 1 -0.000005211 -0.000023811 -0.000015773 16 1 -0.000002334 0.000005288 -0.000019407 17 6 0.000128287 0.000018699 -0.000200528 18 1 0.000015219 -0.000086432 -0.000204563 19 1 0.000057887 -0.000149202 0.000110047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279791 RMS 0.000084992 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262361638 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94956 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010609 0.180634 -0.530851 2 6 0 -1.969044 1.109003 -0.554085 3 6 0 -0.728631 0.800427 0.024957 4 6 0 -0.535804 -0.459128 0.623694 5 6 0 -1.586047 -1.391687 0.636424 6 6 0 -2.817659 -1.071210 0.064810 7 1 0 -3.969963 0.427109 -0.981923 8 1 0 -2.121014 2.077533 -1.029449 9 1 0 -1.436421 -2.370642 1.087993 10 1 0 -3.628282 -1.798447 0.076769 11 16 0 2.085154 -0.290197 0.007410 12 8 0 1.700661 1.336160 -0.043731 13 8 0 1.807733 -0.980060 -1.247578 14 6 0 0.788574 -0.801686 1.202537 15 1 0 0.961641 -0.269797 2.156684 16 1 0 0.889887 -1.878504 1.423796 17 6 0 0.357008 1.836350 0.001722 18 1 0 0.329266 2.459302 0.921589 19 1 0 0.286282 2.494496 -0.890124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.429093 1.403258 0.000000 4 C 2.804804 2.429068 1.407887 0.000000 5 C 2.421590 2.795969 2.431957 1.404578 0.000000 6 C 1.399697 2.420022 2.805112 2.427727 1.395105 7 H 1.088383 2.156781 3.414588 3.893183 3.407363 8 H 2.153649 1.089549 2.163677 3.417662 3.885461 9 H 3.407012 3.884332 3.418581 2.163463 1.088419 10 H 2.160436 3.406510 3.894202 3.414136 2.156246 11 S 5.145698 4.325454 3.017806 2.697733 3.884154 12 O 4.875304 3.711980 2.488611 2.944535 4.325067 13 O 5.007727 4.371403 3.350018 3.043878 3.903414 14 C 4.289916 3.786939 2.501074 1.485390 2.511455 15 H 4.817105 4.223538 2.923467 2.151336 3.171836 16 H 4.824371 4.583742 3.428268 2.165037 2.643330 17 C 3.790234 2.499694 1.500762 2.540311 3.820802 18 H 4.296123 3.046826 2.162165 3.058483 4.310436 19 H 4.043825 2.668147 2.176532 3.419263 4.575847 6 7 8 9 10 6 C 0.000000 7 H 2.160651 0.000000 8 H 3.405480 2.478865 0.000000 9 H 2.154819 4.304741 4.973780 0.000000 10 H 1.089095 2.488107 4.303347 2.480774 0.000000 11 S 4.964963 6.177196 4.936908 4.230532 5.909567 12 O 5.120784 5.819154 4.015778 4.986228 6.183682 13 O 4.808838 5.952518 4.983122 4.232393 5.654548 14 C 3.791040 5.378241 4.662334 2.724949 4.665780 15 H 4.393326 5.887041 5.016389 3.362492 5.265949 16 H 4.030442 5.892493 5.543839 2.401390 4.715373 17 C 4.305391 4.655770 2.694823 4.700548 5.394434 18 H 4.806425 5.122161 3.155339 5.145260 5.874039 19 H 4.822925 4.732667 2.447108 5.527225 5.889656 11 12 13 14 15 11 S 0.000000 12 O 1.671971 0.000000 13 O 1.458722 2.612583 0.000000 14 C 1.836047 2.637323 2.659618 0.000000 15 H 2.425300 2.822601 3.579015 1.106009 0.000000 16 H 2.440806 3.625611 2.964099 1.103973 1.769241 17 C 2.740205 1.434455 3.405513 2.930434 3.073321 18 H 3.388010 2.018419 4.326704 3.305138 3.061590 19 H 3.434534 2.014595 3.809873 3.936540 4.168989 16 17 18 19 16 H 0.000000 17 C 4.013277 0.000000 18 H 4.402620 1.111303 0.000000 19 H 4.984144 1.110652 1.812565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720890 0.7881617 0.6593768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5166897347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000321 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 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) = -0.772089453270E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034275 0.000034298 0.000064127 2 6 -0.000027760 -0.000038279 -0.000018097 3 6 0.000026783 -0.000000635 -0.000070489 4 6 -0.000020413 -0.000043092 -0.000045506 5 6 -0.000042433 0.000026504 0.000033417 6 6 -0.000059171 0.000034413 0.000099056 7 1 0.000000989 0.000004986 0.000011015 8 1 -0.000001880 -0.000005787 -0.000002739 9 1 -0.000003334 0.000005365 0.000004446 10 1 0.000002590 0.000013909 0.000014357 11 16 0.000074113 -0.000019900 0.000052248 12 8 -0.000216949 0.000118022 0.000249378 13 8 0.000108887 0.000198441 -0.000022736 14 6 -0.000014299 -0.000083733 -0.000065946 15 1 -0.000004859 -0.000022293 -0.000015801 16 1 -0.000002005 0.000006348 -0.000018028 17 6 0.000134394 0.000024564 -0.000184864 18 1 0.000021097 -0.000099215 -0.000211241 19 1 0.000058525 -0.000153916 0.000127401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249378 RMS 0.000082205 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300888530 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 12.21530 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820389 0.158545 -0.747984 2 6 0 -1.980175 1.183257 -0.478929 3 6 0 -0.806016 1.011691 0.374800 4 6 0 -0.531311 -0.326235 0.903906 5 6 0 -1.470104 -1.393808 0.560271 6 6 0 -2.556696 -1.162969 -0.211650 7 1 0 -3.703071 0.286643 -1.370855 8 1 0 -2.154287 2.181423 -0.881905 9 1 0 -1.256513 -2.385729 0.957600 10 1 0 -3.261026 -1.957584 -0.458120 11 16 0 2.028698 -0.270783 -0.276170 12 8 0 1.741276 1.136514 -0.436932 13 8 0 1.777829 -1.375381 -1.139600 14 6 0 0.625320 -0.611040 1.579833 15 1 0 1.205056 0.140798 2.102391 16 1 0 0.860421 -1.616773 1.903874 17 6 0 0.070821 2.039970 0.556500 18 1 0 0.847784 2.050905 1.313065 19 1 0 -0.006785 2.972463 0.011222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352178 0.000000 3 C 2.458903 1.461827 0.000000 4 C 2.864198 2.507988 1.464739 0.000000 5 C 2.438155 2.825132 2.502366 1.462576 0.000000 6 C 1.450375 2.430759 2.852709 2.459019 1.352712 7 H 1.087890 2.137246 3.459181 3.950977 3.396955 8 H 2.133932 1.090432 2.182984 3.480161 3.915387 9 H 3.439194 3.914711 3.476358 2.184106 1.089679 10 H 2.180867 3.392033 3.941753 3.459444 2.135969 11 S 4.890867 4.269240 3.178696 2.819450 3.768612 12 O 4.675678 3.721981 2.676412 3.016973 4.208313 13 O 4.863116 4.594095 3.829853 3.257107 3.665920 14 C 4.228936 3.774467 2.476707 1.369593 2.458258 15 H 4.932460 4.230323 2.790598 2.160893 3.448134 16 H 4.871598 4.646171 3.467550 2.145307 2.699320 17 C 3.687891 2.452072 1.363531 2.466208 3.763681 18 H 4.613507 3.458527 2.166878 2.778508 4.219638 19 H 4.051037 2.708464 2.148392 3.457372 4.637573 6 7 8 9 10 6 C 0.000000 7 H 2.181584 0.000000 8 H 3.434550 2.495595 0.000000 9 H 2.133721 4.306846 5.004864 0.000000 10 H 1.090064 2.462731 4.305327 2.491113 0.000000 11 S 4.671831 5.861932 4.886471 4.097292 5.555140 12 O 4.879645 5.588864 4.057739 4.830906 5.881913 13 O 4.437828 5.732021 5.308371 3.824433 5.117952 14 C 3.693137 5.314825 4.645882 2.660449 4.590219 15 H 4.604929 6.014518 4.935115 3.708532 5.559254 16 H 4.044511 5.930624 5.592435 2.442977 4.762508 17 C 4.213398 4.585970 2.653324 4.637835 5.301990 18 H 4.923842 5.570128 3.721204 4.923225 6.007278 19 H 4.863488 4.773500 2.456661 5.582802 5.925852 11 12 13 14 15 11 S 0.000000 12 O 1.445317 0.000000 13 O 1.424283 2.608581 0.000000 14 C 2.351594 2.892515 3.050871 0.000000 15 H 2.550557 2.779774 3.624552 1.083707 0.000000 16 H 2.815875 3.719659 3.187890 1.082486 1.802010 17 C 3.141051 2.143258 4.177948 2.895260 2.698726 18 H 3.051305 2.167239 4.315088 2.684511 2.097424 19 H 3.839848 2.574348 4.838697 3.962523 3.722886 16 17 18 19 16 H 0.000000 17 C 3.976262 0.000000 18 H 3.714980 1.084519 0.000000 19 H 5.039372 1.083002 1.809518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6488261 0.8073492 0.6867206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6970478140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= 0.012931 0.005898 0.008282 Rot= 0.999984 -0.005557 -0.000729 0.000336 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553428636937E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066256 -0.000146102 -0.000080334 2 6 -0.000111883 0.000084515 0.000046793 3 6 -0.000476664 -0.000002584 0.000170144 4 6 -0.000338694 0.000124753 0.000092176 5 6 0.000063423 -0.000032710 0.000015610 6 6 -0.000050220 -0.000013112 -0.000111132 7 1 0.000002627 -0.000015594 -0.000015460 8 1 -0.000019251 -0.000001229 -0.000011602 9 1 0.000003818 -0.000007975 -0.000011677 10 1 0.000005170 -0.000005231 -0.000013570 11 16 0.001136348 -0.000590693 -0.001535858 12 8 0.001660835 -0.000065748 -0.000836662 13 8 0.000206769 -0.000368371 -0.000123265 14 6 -0.000622250 0.000089075 0.001202139 15 1 -0.000075413 -0.000055287 -0.000001445 16 1 -0.000090039 0.000013156 0.000135424 17 6 -0.000856607 0.000832786 0.000966366 18 1 -0.000154588 0.000064934 -0.000097895 19 1 -0.000217124 0.000095416 0.000210248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660835 RMS 0.000468315 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 = 0.000003601 at pt 15 Maximum DWI gradient std dev = 0.080450002 at pt 18 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820845 0.158276 -0.749120 2 6 0 -1.983209 1.183578 -0.479109 3 6 0 -0.808657 1.015229 0.377415 4 6 0 -0.532331 -0.325885 0.907109 5 6 0 -1.470727 -1.394562 0.559530 6 6 0 -2.556332 -1.164221 -0.212317 7 1 0 -3.702875 0.284438 -1.373421 8 1 0 -2.157534 2.181524 -0.882660 9 1 0 -1.256154 -2.386551 0.956328 10 1 0 -3.260299 -1.958686 -0.460093 11 16 0 2.033806 -0.272038 -0.283447 12 8 0 1.757393 1.132683 -0.444222 13 8 0 1.779775 -1.378777 -1.140829 14 6 0 0.614000 -0.609824 1.593755 15 1 0 1.204472 0.143248 2.101631 16 1 0 0.850495 -1.614559 1.919165 17 6 0 0.055016 2.048434 0.568096 18 1 0 0.847669 2.052562 1.307601 19 1 0 -0.031709 2.986407 0.034079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351216 0.000000 3 C 2.460152 1.463402 0.000000 4 C 2.866147 2.511000 1.468168 0.000000 5 C 2.438582 2.826343 2.505713 1.464060 0.000000 6 C 1.451593 2.431421 2.855198 2.460184 1.351792 7 H 1.087955 2.136702 3.460632 3.952930 3.396737 8 H 2.133389 1.090477 2.183461 3.483053 3.916632 9 H 3.439905 3.915981 3.479584 2.184648 1.089740 10 H 2.181326 3.391923 3.944127 3.460794 2.135517 11 S 4.895881 4.277091 3.189575 2.829378 3.775238 12 O 4.690703 3.741111 2.696942 3.032549 4.220811 13 O 4.866381 4.600390 3.838790 3.263199 3.668410 14 C 4.228143 3.776049 2.478757 1.366082 2.455916 15 H 4.932563 4.231289 2.790333 2.159503 3.449584 16 H 4.872517 4.648781 3.470673 2.144096 2.699089 17 C 3.684879 2.449281 1.360075 2.469270 3.765925 18 H 4.612636 3.458516 2.164422 2.778813 4.221047 19 H 4.048581 2.705902 2.146409 3.461803 4.641095 6 7 8 9 10 6 C 0.000000 7 H 2.182049 0.000000 8 H 3.435464 2.495568 0.000000 9 H 2.133140 4.306780 5.006164 0.000000 10 H 1.090017 2.462041 4.305345 2.491167 0.000000 11 S 4.676582 5.865766 4.893501 4.102687 5.559094 12 O 4.892625 5.603343 4.076635 4.840249 5.893560 13 O 4.439594 5.734094 5.314584 3.824989 5.118793 14 C 3.690564 5.314061 4.648189 2.657169 4.587801 15 H 4.605158 6.014813 4.935954 3.710295 5.560102 16 H 4.043822 5.931315 5.595419 2.441516 4.762135 17 C 4.212997 4.582894 2.649110 4.641011 5.301462 18 H 4.923928 5.569703 3.720903 4.924956 6.007517 19 H 4.864375 4.770655 2.450995 5.587351 5.926377 11 12 13 14 15 11 S 0.000000 12 O 1.440657 0.000000 13 O 1.422852 2.606375 0.000000 14 C 2.377780 2.914966 3.070549 0.000000 15 H 2.559073 2.786767 3.627821 1.083381 0.000000 16 H 2.837973 3.735693 3.206668 1.082273 1.802354 17 C 3.166279 2.182080 4.200118 2.903580 2.702352 18 H 3.056488 2.177765 4.317143 2.687896 2.098397 19 H 3.871000 2.620296 4.869981 3.972708 3.726455 16 17 18 19 16 H 0.000000 17 C 3.984431 0.000000 18 H 3.717768 1.084058 0.000000 19 H 5.049825 1.082816 1.807549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396744 0.8037285 0.6844080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3040325032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000393 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -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) = -0.585085503729E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084228 -0.000131682 -0.000137633 2 6 -0.000305861 0.000086975 0.000047666 3 6 -0.000532321 0.000216702 0.000315092 4 6 -0.000346749 0.000140171 0.000271548 5 6 -0.000000027 -0.000062070 -0.000034204 6 6 -0.000009939 -0.000095760 -0.000141325 7 1 0.000005549 -0.000024949 -0.000028796 8 1 -0.000035804 0.000000179 -0.000008035 9 1 0.000003731 -0.000008933 -0.000014429 10 1 0.000008971 -0.000011022 -0.000022764 11 16 0.001767731 -0.000643586 -0.002444593 12 8 0.002651215 -0.000392775 -0.001226753 13 8 0.000329729 -0.000591781 -0.000204050 14 6 -0.001195593 0.000186249 0.001783185 15 1 -0.000063032 -0.000022454 0.000004385 16 1 -0.000125918 0.000025127 0.000191595 17 6 -0.001668684 0.001154804 0.001447423 18 1 -0.000110324 0.000059180 -0.000096230 19 1 -0.000288446 0.000115625 0.000297920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651215 RMS 0.000733376 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.040099092 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.53137 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821386 0.157836 -0.750321 2 6 0 -1.986462 1.183943 -0.478948 3 6 0 -0.811714 1.018566 0.380185 4 6 0 -0.533757 -0.325289 0.910250 5 6 0 -1.471362 -1.395165 0.558867 6 6 0 -2.555994 -1.165465 -0.213194 7 1 0 -3.702548 0.282108 -1.376332 8 1 0 -2.161177 2.181671 -0.882967 9 1 0 -1.255745 -2.387224 0.955067 10 1 0 -3.259335 -1.959972 -0.462405 11 16 0 2.039128 -0.273477 -0.290883 12 8 0 1.773607 1.129289 -0.451338 13 8 0 1.781786 -1.382458 -1.142142 14 6 0 0.602829 -0.608160 1.607581 15 1 0 1.202879 0.145934 2.101908 16 1 0 0.839843 -1.611796 1.935346 17 6 0 0.039696 2.056574 0.579586 18 1 0 0.846550 2.054818 1.303061 19 1 0 -0.056972 3.000084 0.057531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350421 0.000000 3 C 2.461236 1.464750 0.000000 4 C 2.867779 2.513564 1.471113 0.000000 5 C 2.438925 2.827399 2.508616 1.465336 0.000000 6 C 1.452607 2.432017 2.857376 2.461192 1.351024 7 H 1.088015 2.136248 3.461884 3.954570 3.396532 8 H 2.132927 1.090513 2.183900 3.485538 3.917714 9 H 3.440482 3.917088 3.482392 2.185144 1.089792 10 H 2.181699 3.391855 3.946200 3.461958 2.135147 11 S 4.901195 4.285419 3.201094 2.839919 3.782036 12 O 4.706068 3.760568 2.718009 3.048548 4.233580 13 O 4.869829 4.607161 3.848199 3.269810 3.671044 14 C 4.227494 3.777521 2.480659 1.363127 2.453864 15 H 4.932552 4.232041 2.790054 2.158240 3.450728 16 H 4.873296 4.651126 3.473467 2.143058 2.698758 17 C 3.682343 2.446895 1.357248 2.472136 3.768053 18 H 4.611797 3.458314 2.162258 2.779290 4.222430 19 H 4.046355 2.703537 2.144798 3.465914 4.644357 6 7 8 9 10 6 C 0.000000 7 H 2.182417 0.000000 8 H 3.436247 2.495510 0.000000 9 H 2.132645 4.306692 5.007292 0.000000 10 H 1.089971 2.461427 4.305349 2.491213 0.000000 11 S 4.681540 5.869728 4.901109 4.108103 5.563038 12 O 4.905920 5.617971 4.095892 4.849826 5.905435 13 O 4.441437 5.736161 5.321386 3.825498 5.119421 14 C 3.688356 5.313434 4.650346 2.654269 4.585690 15 H 4.605278 6.014973 4.936656 3.711733 5.560746 16 H 4.043160 5.931897 5.598161 2.440026 4.761691 17 C 4.212795 4.580255 2.645478 4.643974 5.301132 18 H 4.924079 5.569195 3.720381 4.926711 6.007803 19 H 4.865203 4.767974 2.445816 5.591576 5.926856 11 12 13 14 15 11 S 0.000000 12 O 1.436663 0.000000 13 O 1.421515 2.605024 0.000000 14 C 2.403983 2.937447 3.090381 0.000000 15 H 2.569176 2.794956 3.632488 1.083086 0.000000 16 H 2.861028 3.752562 3.226575 1.082077 1.802541 17 C 3.191329 2.220159 4.222104 2.911134 2.705735 18 H 3.063308 2.189510 4.320712 2.691390 2.099753 19 H 3.902721 2.666429 4.901727 3.982138 3.729997 16 17 18 19 16 H 0.000000 17 C 3.991899 0.000000 18 H 3.720737 1.083712 0.000000 19 H 5.059635 1.082635 1.805887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305452 0.8000069 0.6820188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9042858637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627649490946E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109970 -0.000149658 -0.000177470 2 6 -0.000442688 0.000089791 0.000092461 3 6 -0.000631588 0.000321305 0.000415009 4 6 -0.000400082 0.000183499 0.000373050 5 6 -0.000032683 -0.000057222 -0.000051011 6 6 0.000008591 -0.000141291 -0.000187543 7 1 0.000006918 -0.000031124 -0.000037481 8 1 -0.000049096 0.000000929 -0.000002306 9 1 0.000006081 -0.000007841 -0.000017170 10 1 0.000014701 -0.000016832 -0.000032453 11 16 0.002188156 -0.000768571 -0.003005074 12 8 0.003221429 -0.000469319 -0.001405147 13 8 0.000410794 -0.000771253 -0.000269239 14 6 -0.001492333 0.000302900 0.002086074 15 1 -0.000070855 -0.000003481 0.000018821 16 1 -0.000153118 0.000040061 0.000229862 17 6 -0.002030815 0.001286531 0.001704853 18 1 -0.000110479 0.000065119 -0.000081770 19 1 -0.000332964 0.000126456 0.000346535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221429 RMS 0.000887359 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 = 0.000001225 at pt 14 Maximum DWI gradient std dev = 0.022604559 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79707 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822063 0.157211 -0.751580 2 6 0 -1.990024 1.184342 -0.478414 3 6 0 -0.815261 1.021765 0.383154 4 6 0 -0.535627 -0.324384 0.913404 5 6 0 -1.472002 -1.395590 0.558276 6 6 0 -2.555642 -1.166741 -0.214326 7 1 0 -3.702195 0.279634 -1.379495 8 1 0 -2.165349 2.181865 -0.882750 9 1 0 -1.255201 -2.387717 0.953781 10 1 0 -3.258010 -1.961530 -0.465186 11 16 0 2.044665 -0.275125 -0.298510 12 8 0 1.789996 1.126317 -0.458161 13 8 0 1.783886 -1.386452 -1.143575 14 6 0 0.591806 -0.605924 1.621232 15 1 0 1.200229 0.149040 2.103201 16 1 0 0.828614 -1.608349 1.952231 17 6 0 0.024908 2.064311 0.590939 18 1 0 0.844214 2.057626 1.299778 19 1 0 -0.082139 3.013218 0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349780 0.000000 3 C 2.462180 1.465878 0.000000 4 C 2.869129 2.515687 1.473594 0.000000 5 C 2.439176 2.828271 2.511091 1.466422 0.000000 6 C 1.453434 2.432540 2.859277 2.462072 1.350393 7 H 1.088070 2.135877 3.462958 3.955929 3.396335 8 H 2.132534 1.090541 2.184281 3.487614 3.918605 9 H 3.440926 3.918004 3.484786 2.185580 1.089837 10 H 2.182002 3.391824 3.948006 3.462965 2.134851 11 S 4.906855 4.294313 3.213373 2.851152 3.788993 12 O 4.721901 3.780520 2.739728 3.065004 4.246621 13 O 4.873533 4.614523 3.858235 3.277086 3.673852 14 C 4.226951 3.778811 2.482347 1.360658 2.452091 15 H 4.932411 4.232529 2.789697 2.157068 3.451592 16 H 4.873935 4.653158 3.475892 2.142167 2.698371 17 C 3.680303 2.444957 1.354976 2.474681 3.769975 18 H 4.610990 3.457961 2.160339 2.779787 4.223668 19 H 4.044431 2.701470 2.143491 3.469564 4.647252 6 7 8 9 10 6 C 0.000000 7 H 2.182705 0.000000 8 H 3.436899 2.495422 0.000000 9 H 2.132230 4.306590 5.008223 0.000000 10 H 1.089928 2.460910 4.305344 2.491254 0.000000 11 S 4.686671 5.873898 4.909414 4.113441 5.566876 12 O 4.919567 5.632929 4.115727 4.859552 5.917535 13 O 4.443341 5.738343 5.328919 3.825897 5.119731 14 C 3.686491 5.312911 4.652268 2.651738 4.583873 15 H 4.605298 6.014980 4.937145 3.712875 5.561206 16 H 4.042545 5.932378 5.600594 2.438566 4.761212 17 C 4.212764 4.578097 2.642500 4.646600 5.300976 18 H 4.924232 5.568625 3.719722 4.928319 6.008074 19 H 4.865962 4.765585 2.441318 5.595324 5.927290 11 12 13 14 15 11 S 0.000000 12 O 1.433312 0.000000 13 O 1.420278 2.604581 0.000000 14 C 2.430151 2.959763 3.110376 0.000000 15 H 2.580930 2.804188 3.638673 1.082794 0.000000 16 H 2.884806 3.769966 3.247430 1.081894 1.802583 17 C 3.216131 2.257428 4.243856 2.917710 2.708612 18 H 3.072024 2.202768 4.326041 2.694724 2.101175 19 H 3.934545 2.712223 4.933470 3.990516 3.733181 16 17 18 19 16 H 0.000000 17 C 3.998436 0.000000 18 H 3.723615 1.083402 0.000000 19 H 5.068458 1.082479 1.804527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214824 0.7961756 0.6795462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4984049718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675743983959E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133611 -0.000166878 -0.000200499 2 6 -0.000546302 0.000091195 0.000147937 3 6 -0.000711123 0.000375714 0.000482491 4 6 -0.000451188 0.000226423 0.000434355 5 6 -0.000053725 -0.000038098 -0.000054916 6 6 0.000026138 -0.000170804 -0.000232248 7 1 0.000007418 -0.000034864 -0.000042915 8 1 -0.000060197 0.000001986 0.000005811 9 1 0.000008277 -0.000005439 -0.000018170 10 1 0.000020921 -0.000021746 -0.000041074 11 16 0.002421080 -0.000857194 -0.003292389 12 8 0.003500250 -0.000481280 -0.001436474 13 8 0.000458969 -0.000883392 -0.000315259 14 6 -0.001622371 0.000414436 0.002183536 15 1 -0.000078458 0.000013664 0.000033467 16 1 -0.000167069 0.000053502 0.000247724 17 6 -0.002163593 0.001291554 0.001794713 18 1 -0.000110151 0.000068554 -0.000058680 19 1 -0.000345263 0.000122665 0.000362590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500250 RMS 0.000959163 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015885854 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06279 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822881 0.156424 -0.752888 2 6 0 -1.993939 1.184783 -0.477504 3 6 0 -0.819295 1.024877 0.386337 4 6 0 -0.537920 -0.323180 0.916621 5 6 0 -1.472652 -1.395845 0.557755 6 6 0 -2.555240 -1.168064 -0.215724 7 1 0 -3.701858 0.277023 -1.382854 8 1 0 -2.170123 2.182141 -0.881932 9 1 0 -1.254531 -2.388028 0.952502 10 1 0 -3.256284 -1.963366 -0.468479 11 16 0 2.050395 -0.276962 -0.306291 12 8 0 1.806584 1.123641 -0.464677 13 8 0 1.786077 -1.390696 -1.145135 14 6 0 0.580937 -0.603109 1.634631 15 1 0 1.196642 0.152648 2.105350 16 1 0 0.817043 -1.604221 1.969518 17 6 0 0.010592 2.071635 0.602125 18 1 0 0.840785 2.060824 1.297713 19 1 0 -0.106841 3.025636 0.104582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349260 0.000000 3 C 2.463006 1.466826 0.000000 4 C 2.870249 2.517445 1.475680 0.000000 5 C 2.439354 2.828983 2.513196 1.467351 0.000000 6 C 1.454114 2.432998 2.860940 2.462847 1.349872 7 H 1.088119 2.135574 3.463884 3.957061 3.396147 8 H 2.132199 1.090562 2.184606 3.489343 3.919331 9 H 3.441266 3.918753 3.486817 2.185959 1.089875 10 H 2.182255 3.391819 3.949585 3.463844 2.134615 11 S 4.912850 4.303795 3.226397 2.863044 3.796095 12 O 4.738199 3.801037 2.762105 3.081878 4.259879 13 O 4.877493 4.622482 3.868897 3.285025 3.676843 14 C 4.226478 3.779902 2.483793 1.358580 2.450575 15 H 4.932150 4.232758 2.789228 2.155967 3.452246 16 H 4.874465 4.654899 3.477963 2.141398 2.697998 17 C 3.678676 2.443409 1.353136 2.476875 3.771657 18 H 4.610223 3.457529 2.158624 2.780204 4.224700 19 H 4.042833 2.699759 2.142431 3.472723 4.649763 6 7 8 9 10 6 C 0.000000 7 H 2.182934 0.000000 8 H 3.437445 2.495318 0.000000 9 H 2.131879 4.306483 5.008982 0.000000 10 H 1.089886 2.460479 4.305336 2.491293 0.000000 11 S 4.691923 5.878291 4.918467 4.118701 5.570557 12 O 4.933498 5.648252 4.136269 4.869357 5.929778 13 O 4.445268 5.740665 5.337224 3.826232 5.119690 14 C 3.684915 5.312456 4.653927 2.649562 4.582318 15 H 4.605245 6.014843 4.937388 3.713804 5.561534 16 H 4.042006 5.932786 5.602720 2.437230 4.760757 17 C 4.212840 4.576359 2.640105 4.648859 5.300933 18 H 4.924348 5.568034 3.719024 4.929686 6.008287 19 H 4.866660 4.763558 2.437586 5.598563 5.927691 11 12 13 14 15 11 S 0.000000 12 O 1.430461 0.000000 13 O 1.419129 2.604867 0.000000 14 C 2.456187 2.981773 3.130456 0.000000 15 H 2.594122 2.814231 3.646231 1.082514 0.000000 16 H 2.908965 3.787576 3.268896 1.081721 1.802536 17 C 3.240667 2.293981 4.265325 2.923288 2.710887 18 H 3.082405 2.217452 4.332905 2.697698 2.102391 19 H 3.966060 2.757324 4.964767 3.997734 3.735800 16 17 18 19 16 H 0.000000 17 C 4.004003 0.000000 18 H 3.726183 1.083135 0.000000 19 H 5.076133 1.082339 1.803446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125541 0.7922460 0.6769975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0889521243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725746591269E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154266 -0.000180032 -0.000210210 2 6 -0.000623359 0.000092740 0.000203912 3 6 -0.000771628 0.000397661 0.000524946 4 6 -0.000495327 0.000264339 0.000469164 5 6 -0.000066068 -0.000014014 -0.000050893 6 6 0.000044258 -0.000188919 -0.000272416 7 1 0.000007053 -0.000036746 -0.000045369 8 1 -0.000069435 0.000003305 0.000014887 9 1 0.000010073 -0.000002602 -0.000017869 10 1 0.000027104 -0.000025608 -0.000048466 11 16 0.002517909 -0.000915048 -0.003379734 12 8 0.003583540 -0.000465056 -0.001379847 13 8 0.000482911 -0.000937009 -0.000347139 14 6 -0.001640027 0.000509916 0.002147024 15 1 -0.000084639 0.000028026 0.000045416 16 1 -0.000170089 0.000064407 0.000249753 17 6 -0.002151798 0.001223958 0.001776567 18 1 -0.000110647 0.000069309 -0.000034854 19 1 -0.000335562 0.000111373 0.000355128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583540 RMS 0.000975557 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= -0.0002783564 Current lowest Hessian eigenvalue = 0.0000109142 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012448947 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32851 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823849 0.155496 -0.754232 2 6 0 -1.998246 1.185279 -0.476216 3 6 0 -0.823820 1.027943 0.389743 4 6 0 -0.540623 -0.321683 0.919942 5 6 0 -1.473314 -1.395941 0.557304 6 6 0 -2.554755 -1.169450 -0.217403 7 1 0 -3.701582 0.274279 -1.386350 8 1 0 -2.175571 2.182530 -0.880450 9 1 0 -1.253741 -2.388156 0.951255 10 1 0 -3.254113 -1.965487 -0.472329 11 16 0 2.056305 -0.278980 -0.314180 12 8 0 1.823394 1.121160 -0.470879 13 8 0 1.788361 -1.395125 -1.146835 14 6 0 0.570236 -0.599719 1.647713 15 1 0 1.192216 0.156815 2.108217 16 1 0 0.805353 -1.599434 1.986920 17 6 0 -0.003300 2.078553 0.613104 18 1 0 0.836362 2.064293 1.296809 19 1 0 -0.130795 3.037237 0.127463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348839 0.000000 3 C 2.463728 1.467623 0.000000 4 C 2.871181 2.518900 1.477431 0.000000 5 C 2.439474 2.829561 2.514981 1.468144 0.000000 6 C 1.454675 2.433400 2.862394 2.463532 1.349439 7 H 1.088163 2.135326 3.464683 3.958006 3.395969 8 H 2.131915 1.090577 2.184878 3.490780 3.919918 9 H 3.441525 3.919363 3.488533 2.186282 1.089909 10 H 2.182468 3.391835 3.950964 3.464612 2.134426 11 S 4.919179 4.313896 3.240166 2.875572 3.803327 12 O 4.754963 3.822182 2.785158 3.099154 4.273317 13 O 4.881705 4.631049 3.880183 3.293632 3.680029 14 C 4.226050 3.780793 2.484988 1.356821 2.449297 15 H 4.931774 4.232740 2.788623 2.154923 3.452742 16 H 4.874916 4.656376 3.479697 2.140734 2.697691 17 C 3.677397 2.442205 1.351638 2.478709 3.773083 18 H 4.609492 3.457063 2.157080 2.780468 4.225481 19 H 4.041578 2.698434 2.141573 3.475388 4.651901 6 7 8 9 10 6 C 0.000000 7 H 2.183118 0.000000 8 H 3.437904 2.495209 0.000000 9 H 2.131583 4.306378 5.009600 0.000000 10 H 1.089846 2.460125 4.305330 2.491331 0.000000 11 S 4.697252 5.882933 4.928333 4.123876 5.574034 12 O 4.947660 5.663979 4.157641 4.879193 5.942094 13 O 4.447183 5.743148 5.346339 3.826549 5.119260 14 C 3.683588 5.312047 4.655317 2.647726 4.580998 15 H 4.605136 6.014571 4.937372 3.714585 5.561765 16 H 4.041566 5.933146 5.604549 2.436094 4.760375 17 C 4.212978 4.574987 2.638233 4.650746 5.300963 18 H 4.924389 5.567443 3.718356 4.930744 6.008408 19 H 4.867312 4.761941 2.434650 5.601297 5.928078 11 12 13 14 15 11 S 0.000000 12 O 1.428004 0.000000 13 O 1.418058 2.605731 0.000000 14 C 2.481995 3.003375 3.150555 0.000000 15 H 2.608558 2.824904 3.655033 1.082251 0.000000 16 H 2.933180 3.805104 3.290664 1.081560 1.802439 17 C 3.264933 2.329899 4.286475 2.927883 2.712508 18 H 3.094265 2.233484 4.341114 2.700170 2.103209 19 H 3.996967 2.801467 4.995280 4.003755 3.737723 16 17 18 19 16 H 0.000000 17 C 4.008600 0.000000 18 H 3.728285 1.082907 0.000000 19 H 5.082585 1.082209 1.802604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038100 0.7882272 0.6743764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6777367835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775302949540E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171247 -0.000187220 -0.000209283 2 6 -0.000679026 0.000094497 0.000254176 3 6 -0.000812717 0.000400463 0.000547946 4 6 -0.000528745 0.000294016 0.000486511 5 6 -0.000072383 0.000009489 -0.000042892 6 6 0.000063207 -0.000198982 -0.000305644 7 1 0.000005944 -0.000037217 -0.000045331 8 1 -0.000076923 0.000004718 0.000023899 9 1 0.000011407 0.000000184 -0.000016717 10 1 0.000032897 -0.000028333 -0.000054495 11 16 0.002518762 -0.000946196 -0.003322880 12 8 0.003538144 -0.000442301 -0.001275199 13 8 0.000488706 -0.000942480 -0.000369292 14 6 -0.001586127 0.000583000 0.002027193 15 1 -0.000088381 0.000039638 0.000053833 16 1 -0.000164701 0.000072132 0.000240112 17 6 -0.002056467 0.001119673 0.001689440 18 1 -0.000110035 0.000067645 -0.000013158 19 1 -0.000312316 0.000097275 0.000331781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538144 RMS 0.000955584 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010552508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59424 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824977 0.154446 -0.755595 2 6 0 -2.002983 1.185841 -0.474544 3 6 0 -0.828838 1.030997 0.393379 4 6 0 -0.543726 -0.319904 0.923399 5 6 0 -1.473986 -1.395889 0.556921 6 6 0 -2.554158 -1.170906 -0.219368 7 1 0 -3.701409 0.271409 -1.389921 8 1 0 -2.181758 2.183057 -0.878252 9 1 0 -1.252834 -2.388109 0.950055 10 1 0 -3.251461 -1.967896 -0.476773 11 16 0 2.062384 -0.281179 -0.322125 12 8 0 1.840443 1.118787 -0.476771 13 8 0 1.790734 -1.399674 -1.148696 14 6 0 0.559721 -0.595778 1.660420 15 1 0 1.187048 0.161565 2.111679 16 1 0 0.793747 -1.594031 2.004174 17 6 0 -0.016812 2.085090 0.623828 18 1 0 0.831040 2.067952 1.296973 19 1 0 -0.153811 3.047987 0.149514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348496 0.000000 3 C 2.464357 1.468292 0.000000 4 C 2.871957 2.520108 1.478900 0.000000 5 C 2.439552 2.830033 2.516493 1.468820 0.000000 6 C 1.455142 2.433756 2.863663 2.464134 1.349079 7 H 1.088202 2.135124 3.465371 3.958796 3.395805 8 H 2.131675 1.090587 2.185104 3.491978 3.920397 9 H 3.441724 3.919863 3.489978 2.186553 1.089937 10 H 2.182651 3.391867 3.952167 3.465283 2.134275 11 S 4.925846 4.324649 3.254676 2.888709 3.810671 12 O 4.772195 3.844011 2.808902 3.116821 4.286905 13 O 4.886164 4.640222 3.892084 3.302906 3.683414 14 C 4.225653 3.781493 2.485938 1.355323 2.448234 15 H 4.931294 4.232492 2.787878 2.153927 3.453120 16 H 4.875311 4.657620 3.481122 2.140165 2.697483 17 C 3.676409 2.441299 1.350409 2.480198 3.774261 18 H 4.608796 3.456599 2.155679 2.780539 4.225993 19 H 4.040659 2.697493 2.140883 3.477589 4.653694 6 7 8 9 10 6 C 0.000000 7 H 2.183267 0.000000 8 H 3.438296 2.495103 0.000000 9 H 2.131333 4.306280 5.010106 0.000000 10 H 1.089808 2.459834 4.305329 2.491370 0.000000 11 S 4.702620 5.887857 4.939076 4.128955 5.577264 12 O 4.962002 5.680143 4.179947 4.889020 5.954418 13 O 4.449052 5.745811 5.356285 3.826887 5.118406 14 C 3.682474 5.311669 4.656446 2.646209 4.579891 15 H 4.604984 6.014174 4.937101 3.715270 5.561928 16 H 4.041242 5.933479 5.606104 2.435204 4.760102 17 C 4.213148 4.573935 2.636822 4.652277 5.301035 18 H 4.924333 5.566872 3.717769 4.931467 6.008416 19 H 4.867935 4.760745 2.432483 5.603557 5.928469 11 12 13 14 15 11 S 0.000000 12 O 1.425860 0.000000 13 O 1.417056 2.607030 0.000000 14 C 2.507479 3.024495 3.170611 0.000000 15 H 2.624049 2.836066 3.664962 1.082009 0.000000 16 H 2.957141 3.822308 3.312453 1.081408 1.802321 17 C 3.288938 2.365260 4.307278 2.931547 2.713472 18 H 3.107427 2.250773 4.350488 2.702067 2.103520 19 H 4.027071 2.844485 5.024768 4.008614 3.738907 16 17 18 19 16 H 0.000000 17 C 4.012267 0.000000 18 H 3.729831 1.082715 0.000000 19 H 5.087824 1.082087 1.801961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952880 0.7841281 0.6716848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2661123078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822943480023E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184501 -0.000188399 -0.000199956 2 6 -0.000716882 0.000096088 0.000295899 3 6 -0.000835488 0.000392035 0.000555536 4 6 -0.000550182 0.000314476 0.000491117 5 6 -0.000074328 0.000029773 -0.000033715 6 6 0.000081981 -0.000203046 -0.000330540 7 1 0.000004310 -0.000036639 -0.000043385 8 1 -0.000082704 0.000005999 0.000032123 9 1 0.000012343 0.000002659 -0.000015151 10 1 0.000038036 -0.000029918 -0.000059038 11 16 0.002455088 -0.000956721 -0.003165223 12 8 0.003410598 -0.000421569 -0.001148945 13 8 0.000480876 -0.000911293 -0.000385274 14 6 -0.001489065 0.000631496 0.001860314 15 1 -0.000089574 0.000048438 0.000058862 16 1 -0.000153540 0.000076523 0.000222715 17 6 -0.001916873 0.001002433 0.001560763 18 1 -0.000107842 0.000064394 0.000004718 19 1 -0.000282253 0.000083270 0.000299181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410598 RMS 0.000912716 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009171404 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85997 # 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 -2.826276 0.153289 -0.756956 2 6 0 -2.008177 1.186478 -0.472485 3 6 0 -0.834345 1.034068 0.397244 4 6 0 -0.547214 -0.317855 0.927012 5 6 0 -1.474665 -1.395702 0.556601 6 6 0 -2.553425 -1.172438 -0.221623 7 1 0 -3.701383 0.268422 -1.393504 8 1 0 -2.188737 2.183737 -0.875304 9 1 0 -1.251810 -2.387896 0.948907 10 1 0 -3.248299 -1.970589 -0.481830 11 16 0 2.068625 -0.283562 -0.330062 12 8 0 1.857740 1.116448 -0.482363 13 8 0 1.793187 -1.404278 -1.150744 14 6 0 0.549413 -0.591326 1.672702 15 1 0 1.181227 0.166892 2.115631 16 1 0 0.782397 -1.588076 2.021041 17 6 0 -0.029991 2.091287 0.634244 18 1 0 0.824917 2.071757 1.298080 19 1 0 -0.175795 3.057906 0.170510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.464901 1.468856 0.000000 4 C 2.872602 2.521115 1.480133 0.000000 5 C 2.439601 2.830425 2.517773 1.469395 0.000000 6 C 1.455534 2.434073 2.864768 2.464661 1.348778 7 H 1.088238 2.134958 3.465962 3.959456 3.395657 8 H 2.131474 1.090592 2.185291 3.492979 3.920795 9 H 3.441879 3.920280 3.491195 2.186780 1.089962 10 H 2.182809 3.391912 3.953215 3.465866 2.134154 11 S 4.932863 4.336083 3.269918 2.902418 3.818106 12 O 4.789894 3.866564 2.833341 3.134864 4.300612 13 O 4.890861 4.649992 3.904577 3.312833 3.686998 14 C 4.225277 3.782021 2.486661 1.354043 2.447365 15 H 4.930721 4.232044 2.787002 2.152975 3.453409 16 H 4.875668 4.658661 3.482271 2.139679 2.697391 17 C 3.675661 2.440645 1.349396 2.481370 3.775209 18 H 4.608134 3.456160 2.154404 2.780410 4.226244 19 H 4.040054 2.696907 2.140331 3.479368 4.655185 6 7 8 9 10 6 C 0.000000 7 H 2.183389 0.000000 8 H 3.438634 2.495007 0.000000 9 H 2.131122 4.306196 5.010530 0.000000 10 H 1.089773 2.459595 4.305337 2.491410 0.000000 11 S 4.707994 5.893097 4.950756 4.133918 5.580214 12 O 4.976481 5.696769 4.203271 4.898802 5.966694 13 O 4.450848 5.748665 5.367070 3.827276 5.117102 14 C 3.681543 5.311313 4.657336 2.644986 4.578973 15 H 4.604800 6.013668 4.936599 3.715892 5.562043 16 H 4.041040 5.933800 5.607408 2.434580 4.759957 17 C 4.213327 4.573152 2.635805 4.653487 5.301129 18 H 4.924174 5.566330 3.717291 4.931858 6.008306 19 H 4.868541 4.759950 2.431015 5.605396 5.928877 11 12 13 14 15 11 S 0.000000 12 O 1.423971 0.000000 13 O 1.416118 2.608632 0.000000 14 C 2.532546 3.045081 3.190566 0.000000 15 H 2.640417 2.847613 3.675904 1.081789 0.000000 16 H 2.980575 3.838990 3.334021 1.081264 1.802200 17 C 3.312700 2.400136 4.327717 2.934368 2.713826 18 H 3.121728 2.269211 4.360861 2.703378 2.103297 19 H 4.056279 2.886307 5.053087 4.012405 3.739380 16 17 18 19 16 H 0.000000 17 C 4.015083 0.000000 18 H 3.730799 1.082556 0.000000 19 H 5.091929 1.081970 1.801479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5870168 0.7799579 0.6689232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8550837666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867813754195E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194366 -0.000184428 -0.000184171 2 6 -0.000739631 0.000096964 0.000328153 3 6 -0.000841669 0.000377102 0.000550693 4 6 -0.000559476 0.000326055 0.000485254 5 6 -0.000072828 0.000045909 -0.000025430 6 6 0.000099139 -0.000202325 -0.000346410 7 1 0.000002340 -0.000035313 -0.000040077 8 1 -0.000086828 0.000006952 0.000039132 9 1 0.000012996 0.000004712 -0.000013529 10 1 0.000042316 -0.000030415 -0.000061985 11 16 0.002350419 -0.000952166 -0.002941114 12 8 0.003233464 -0.000405526 -0.001017612 13 8 0.000463049 -0.000854231 -0.000397298 14 6 -0.001368704 0.000656200 0.001671764 15 1 -0.000088506 0.000054512 0.000061057 16 1 -0.000138972 0.000077802 0.000200887 17 6 -0.001758402 0.000886970 0.001410073 18 1 -0.000104115 0.000060411 0.000018086 19 1 -0.000250226 0.000070813 0.000262526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233464 RMS 0.000856473 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008100934 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12570 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827758 0.152042 -0.758286 2 6 0 -2.013851 1.187196 -0.470037 3 6 0 -0.840330 1.037177 0.401329 4 6 0 -0.551064 -0.315548 0.930782 5 6 0 -1.475341 -1.395390 0.556333 6 6 0 -2.552542 -1.174045 -0.224158 7 1 0 -3.701543 0.265327 -1.397034 8 1 0 -2.196548 2.184580 -0.871587 9 1 0 -1.250659 -2.387528 0.947800 10 1 0 -3.244617 -1.973555 -0.487499 11 16 0 2.075025 -0.286136 -0.337925 12 8 0 1.875290 1.114079 -0.487669 13 8 0 1.795710 -1.408871 -1.153007 14 6 0 0.539334 -0.586413 1.684518 15 1 0 1.174837 0.172763 2.119985 16 1 0 0.771440 -1.581650 2.037323 17 6 0 -0.042881 2.097196 0.644297 18 1 0 0.818090 2.075701 1.299974 19 1 0 -0.196740 3.067054 0.190291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347989 0.000000 3 C 2.465369 1.469332 0.000000 4 C 2.873139 2.521959 1.481168 0.000000 5 C 2.439632 2.830756 2.518859 1.469884 0.000000 6 C 1.455865 2.434358 2.865729 2.465120 1.348526 7 H 1.088270 2.134823 3.466469 3.960007 3.395526 8 H 2.131307 1.090594 2.185446 3.493821 3.921133 9 H 3.442004 3.920634 3.492221 2.186967 1.089984 10 H 2.182947 3.391966 3.954127 3.466372 2.134056 11 S 4.940242 4.348225 3.285871 2.916646 3.825603 12 O 4.808057 3.889868 2.858466 3.153257 4.314407 13 O 4.895786 4.660340 3.917630 3.323384 3.690773 14 C 4.224916 3.782400 2.487185 1.352943 2.446663 15 H 4.930076 4.231433 2.786017 2.152066 3.453630 16 H 4.875997 4.659528 3.483179 2.139267 2.697415 17 C 3.675106 2.440198 1.348554 2.482269 3.775956 18 H 4.607506 3.455759 2.153242 2.780100 4.226264 19 H 4.039722 2.696626 2.139894 3.480785 4.656417 6 7 8 9 10 6 C 0.000000 7 H 2.183491 0.000000 8 H 3.438932 2.494922 0.000000 9 H 2.130945 4.306125 5.010892 0.000000 10 H 1.089740 2.459395 4.305352 2.491450 0.000000 11 S 4.713353 5.898691 4.963423 4.138733 5.582861 12 O 4.991056 5.713877 4.227675 4.908501 5.978873 13 O 4.452550 5.751720 5.378681 3.827731 5.115336 14 C 3.680767 5.310975 4.658017 2.644021 4.578221 15 H 4.604590 6.013076 4.935904 3.716469 5.562124 16 H 4.040952 5.934114 5.608493 2.434212 4.759940 17 C 4.213506 4.572591 2.635113 4.654417 5.301235 18 H 4.923920 5.565824 3.716931 4.931953 6.008088 19 H 4.869136 4.759509 2.430139 5.606874 5.929308 11 12 13 14 15 11 S 0.000000 12 O 1.422293 0.000000 13 O 1.415242 2.610418 0.000000 14 C 2.557106 3.065101 3.210369 0.000000 15 H 2.657490 2.859470 3.687754 1.081593 0.000000 16 H 3.003247 3.854999 3.355173 1.081130 1.802089 17 C 3.336249 2.434594 4.347785 2.936459 2.713658 18 H 3.137016 2.288680 4.372082 2.704150 2.102584 19 H 4.084582 2.926952 5.080178 4.015263 3.739233 16 17 18 19 16 H 0.000000 17 C 4.017157 0.000000 18 H 3.731230 1.082426 0.000000 19 H 5.095031 1.081858 1.801127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790187 0.7757259 0.6660919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4454233406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909481379375E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.67D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201457 -0.000176448 -0.000163580 2 6 -0.000749569 0.000096629 0.000350953 3 6 -0.000833363 0.000358571 0.000535690 4 6 -0.000557110 0.000329718 0.000470203 5 6 -0.000068411 0.000057905 -0.000019542 6 6 0.000113321 -0.000197694 -0.000353105 7 1 0.000000188 -0.000033476 -0.000035870 8 1 -0.000089376 0.000007444 0.000044705 9 1 0.000013519 0.000006325 -0.000012134 10 1 0.000045583 -0.000029921 -0.000063276 11 16 0.002221838 -0.000936865 -0.002677792 12 8 0.003029554 -0.000394022 -0.000890757 13 8 0.000438236 -0.000780919 -0.000406483 14 6 -0.001238768 0.000660042 0.001478732 15 1 -0.000085647 0.000058066 0.000061075 16 1 -0.000122928 0.000076479 0.000177240 17 6 -0.001597048 0.000781419 0.001251369 18 1 -0.000099201 0.000056359 0.000026974 19 1 -0.000219359 0.000060391 0.000225599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029554 RMS 0.000793547 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007248367 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39143 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829441 0.150721 -0.759554 2 6 0 -2.020018 1.187996 -0.467204 3 6 0 -0.846771 1.040343 0.405615 4 6 0 -0.555242 -0.312999 0.934691 5 6 0 -1.475999 -1.394966 0.556098 6 6 0 -2.551504 -1.175722 -0.226953 7 1 0 -3.701934 0.262136 -1.400443 8 1 0 -2.205216 2.185582 -0.867098 9 1 0 -1.249361 -2.387018 0.946706 10 1 0 -3.240421 -1.976773 -0.493747 11 16 0 2.081578 -0.288911 -0.345645 12 8 0 1.893093 1.111627 -0.492701 13 8 0 1.798290 -1.413394 -1.155515 14 6 0 0.529504 -0.581098 1.695834 15 1 0 1.167961 0.179127 2.124669 16 1 0 0.760977 -1.574838 2.052864 17 6 0 -0.055531 2.102878 0.653935 18 1 0 0.810652 2.079802 1.302481 19 1 0 -0.216708 3.075519 0.208760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465771 1.469735 0.000000 4 C 2.873584 2.522670 1.482041 0.000000 5 C 2.439651 2.831042 2.519782 1.470299 0.000000 6 C 1.456147 2.434617 2.866566 2.465516 1.348313 7 H 1.088300 2.134712 3.466902 3.960467 3.395413 8 H 2.131169 1.090593 2.185576 3.494533 3.921425 9 H 3.442106 3.920941 3.493088 2.187122 1.090003 10 H 2.183068 3.392027 3.954921 3.466809 2.133977 11 S 4.948000 4.361091 3.302503 2.931323 3.833125 12 O 4.826684 3.913939 2.884251 3.171963 4.328252 13 O 4.900932 4.671239 3.931195 3.334508 3.694716 14 C 4.224571 3.782656 2.487543 1.351995 2.446103 15 H 4.929378 4.230701 2.784957 2.151201 3.453796 16 H 4.876305 4.660249 3.483885 2.138921 2.697541 17 C 3.674704 2.439912 1.347852 2.482941 3.776535 18 H 4.606910 3.455401 2.152184 2.779646 4.226095 19 H 4.039610 2.696589 2.139549 3.481901 4.657434 6 7 8 9 10 6 C 0.000000 7 H 2.183576 0.000000 8 H 3.439196 2.494849 0.000000 9 H 2.130796 4.306070 5.011209 0.000000 10 H 1.089710 2.459228 4.305373 2.491491 0.000000 11 S 4.718683 5.904681 4.977110 4.143353 5.585202 12 O 5.005700 5.731488 4.253197 4.918071 5.990925 13 O 4.454147 5.754985 5.391092 3.828244 5.113115 14 C 3.680122 5.310654 4.658523 2.643274 4.577609 15 H 4.604364 6.012419 4.935064 3.717007 5.562179 16 H 4.040965 5.934423 5.609388 2.434067 4.760039 17 C 4.213676 4.572205 2.634678 4.655117 5.301344 18 H 4.923587 5.565352 3.716682 4.931806 6.007781 19 H 4.869720 4.759355 2.429737 5.608052 5.929756 11 12 13 14 15 11 S 0.000000 12 O 1.420795 0.000000 13 O 1.414427 2.612286 0.000000 14 C 2.581074 3.084539 3.229973 0.000000 15 H 2.675109 2.871585 3.700412 1.081420 0.000000 16 H 3.024969 3.870230 3.375764 1.081003 1.801994 17 C 3.359620 2.468701 4.367485 2.937950 2.713081 18 H 3.153152 2.309051 4.384015 2.704471 2.101483 19 H 4.112039 2.966510 5.106055 4.017346 3.738596 16 17 18 19 16 H 0.000000 17 C 4.018617 0.000000 18 H 3.731211 1.082320 0.000000 19 H 5.097294 1.081753 1.800874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5713126 0.7714422 0.6631908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0377526028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947797502062E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000206546 -0.000165625 -0.000139558 2 6 -0.000748730 0.000094782 0.000364771 3 6 -0.000812946 0.000338242 0.000512450 4 6 -0.000544152 0.000326763 0.000447003 5 6 -0.000061339 0.000066183 -0.000017014 6 6 0.000123503 -0.000189849 -0.000351013 7 1 -0.000002058 -0.000031324 -0.000031116 8 1 -0.000090464 0.000007407 0.000048773 9 1 0.000014041 0.000007527 -0.000011167 10 1 0.000047751 -0.000028581 -0.000062941 11 16 0.002081262 -0.000914017 -0.002396785 12 8 0.002814761 -0.000385849 -0.000773187 13 8 0.000409037 -0.000699303 -0.000413029 14 6 -0.001108497 0.000647184 0.001292274 15 1 -0.000081523 0.000059465 0.000059520 16 1 -0.000106828 0.000073217 0.000153670 17 6 -0.001442370 0.000689226 0.001094542 18 1 -0.000093529 0.000052622 0.000031922 19 1 -0.000191373 0.000051931 0.000190885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814761 RMS 0.000728582 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006577154 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65716 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831344 0.149340 -0.760722 2 6 0 -2.026683 1.188877 -0.463993 3 6 0 -0.853638 1.043575 0.410069 4 6 0 -0.559703 -0.310225 0.938704 5 6 0 -1.476617 -1.394439 0.555867 6 6 0 -2.550319 -1.177461 -0.229977 7 1 0 -3.702604 0.258863 -1.403658 8 1 0 -2.214748 2.186734 -0.861857 9 1 0 -1.247882 -2.386380 0.945578 10 1 0 -3.235742 -1.980215 -0.500511 11 16 0 2.088278 -0.291893 -0.353154 12 8 0 1.911143 1.109050 -0.497471 13 8 0 1.800913 -1.417791 -1.158293 14 6 0 0.519939 -0.575443 1.706627 15 1 0 1.160672 0.185925 2.129621 16 1 0 0.751074 -1.567724 2.067553 17 6 0 -0.067990 2.108395 0.663115 18 1 0 0.802688 2.084097 1.305426 19 1 0 -0.235815 3.083401 0.225883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347651 0.000000 3 C 2.466116 1.470079 0.000000 4 C 2.873952 2.523271 1.482777 0.000000 5 C 2.439661 2.831290 2.520570 1.470651 0.000000 6 C 1.456388 2.434853 2.867296 2.465859 1.348134 7 H 1.088327 2.134621 3.467274 3.960851 3.395315 8 H 2.131055 1.090589 2.185687 3.495140 3.921681 9 H 3.442193 3.921210 3.493823 2.187249 1.090019 10 H 2.183175 3.392094 3.955614 3.467187 2.133913 11 S 4.956156 4.374686 3.319768 2.946361 3.840626 12 O 4.845774 3.938778 2.910658 3.190928 4.342107 13 O 4.906299 4.682655 3.945215 3.346133 3.698796 14 C 4.224242 3.782816 2.487769 1.351175 2.445657 15 H 4.928652 4.229891 2.783858 2.150381 3.453917 16 H 4.876594 4.660848 3.484428 2.138630 2.697745 17 C 3.674416 2.439747 1.347262 2.483436 3.776980 18 H 4.606348 3.455084 2.151224 2.779096 4.225788 19 H 4.039663 2.696732 2.139280 3.482774 4.658276 6 7 8 9 10 6 C 0.000000 7 H 2.183647 0.000000 8 H 3.439432 2.494785 0.000000 9 H 2.130670 4.306028 5.011490 0.000000 10 H 1.089682 2.459087 4.305400 2.491531 0.000000 11 S 4.723980 5.911109 4.991834 4.147716 5.587247 12 O 5.020391 5.749622 4.279855 4.927460 6.002832 13 O 4.455642 5.758478 5.404259 3.828785 5.110468 14 C 3.679584 5.310349 4.658889 2.642703 4.577114 15 H 4.604125 6.011724 4.934130 3.717505 5.562212 16 H 4.041057 5.934725 5.610125 2.434101 4.760230 17 C 4.213836 4.571951 2.634435 4.655635 5.301453 18 H 4.923198 5.564914 3.716527 4.931480 6.007408 19 H 4.870286 4.759417 2.429685 5.608989 5.930213 11 12 13 14 15 11 S 0.000000 12 O 1.419452 0.000000 13 O 1.413674 2.614146 0.000000 14 C 2.604379 3.103387 3.249340 0.000000 15 H 2.693128 2.883918 3.713784 1.081269 0.000000 16 H 3.045601 3.884614 3.395692 1.080885 1.801918 17 C 3.382851 2.502522 4.386834 2.938973 2.712221 18 H 3.170010 2.330199 4.396543 2.704452 2.100121 19 H 4.138757 3.005118 5.130783 4.018819 3.737615 16 17 18 19 16 H 0.000000 17 C 4.019597 0.000000 18 H 3.730858 1.082236 0.000000 19 H 5.098888 1.081654 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639151 0.7671166 0.6602200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6326146550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982797350269E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210427 -0.000153036 -0.000113246 2 6 -0.000738943 0.000091382 0.000370345 3 6 -0.000782944 0.000317188 0.000482702 4 6 -0.000522195 0.000318560 0.000416895 5 6 -0.000051830 0.000071286 -0.000018238 6 6 0.000129128 -0.000179429 -0.000341054 7 1 -0.000004359 -0.000029008 -0.000026069 8 1 -0.000090234 0.000006849 0.000051373 9 1 0.000014660 0.000008374 -0.000010743 10 1 0.000048792 -0.000026570 -0.000061115 11 16 0.001936743 -0.000885752 -0.002114572 12 8 0.002599938 -0.000379542 -0.000666665 13 8 0.000377623 -0.000615708 -0.000416678 14 6 -0.000983833 0.000622254 0.001118910 15 1 -0.000076588 0.000059165 0.000056904 16 1 -0.000091605 0.000068708 0.000131429 17 6 -0.001299444 0.000610821 0.000946290 18 1 -0.000087505 0.000049342 0.000033753 19 1 -0.000166977 0.000045116 0.000159780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599938 RMS 0.000664697 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006076802 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92289 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833492 0.147914 -0.761748 2 6 0 -2.033844 1.189831 -0.460424 3 6 0 -0.860894 1.046881 0.414650 4 6 0 -0.564395 -0.307246 0.942770 5 6 0 -1.477168 -1.393819 0.555601 6 6 0 -2.549001 -1.179248 -0.233186 7 1 0 -3.703606 0.255524 -1.406598 8 1 0 -2.225135 2.188017 -0.855903 9 1 0 -1.246179 -2.385632 0.944352 10 1 0 -3.230626 -1.983849 -0.507700 11 16 0 2.095121 -0.295090 -0.360396 12 8 0 1.929437 1.106314 -0.501982 13 8 0 1.803565 -1.422020 -1.161359 14 6 0 0.510653 -0.569503 1.716879 15 1 0 1.153037 0.193095 2.134788 16 1 0 0.741765 -1.560385 2.081318 17 6 0 -0.080307 2.113805 0.671805 18 1 0 0.794270 2.088625 1.308649 19 1 0 -0.254201 3.090804 0.241678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347525 0.000000 3 C 2.466414 1.470374 0.000000 4 C 2.874257 2.523781 1.483402 0.000000 5 C 2.439665 2.831509 2.521245 1.470951 0.000000 6 C 1.456596 2.435068 2.867934 2.466155 1.347981 7 H 1.088352 2.134544 3.467593 3.961173 3.395230 8 H 2.130958 1.090584 2.185784 3.495658 3.921907 9 H 3.442265 3.921446 3.494448 2.187354 1.090034 10 H 2.183270 3.392162 3.956221 3.467514 2.133860 11 S 4.964731 4.389002 3.337604 2.961657 3.848051 12 O 4.865336 3.964378 2.937634 3.210087 4.355927 13 O 4.911892 4.694548 3.959623 3.358172 3.702966 14 C 4.223930 3.782905 2.487898 1.350464 2.445301 15 H 4.927918 4.229044 2.782758 2.149609 3.453998 16 H 4.876861 4.661345 3.484843 2.138388 2.698003 17 C 3.674211 2.439668 1.346764 2.483798 3.777321 18 H 4.605818 3.454805 2.150356 2.778495 4.225391 19 H 4.039827 2.696994 2.139069 3.483460 4.658974 6 7 8 9 10 6 C 0.000000 7 H 2.183708 0.000000 8 H 3.439643 2.494728 0.000000 9 H 2.130563 4.305998 5.011740 0.000000 10 H 1.089657 2.458967 4.305430 2.491569 0.000000 11 S 4.729247 5.918019 5.007590 4.151748 5.589023 12 O 5.035121 5.768305 4.307646 4.936608 6.014598 13 O 4.457048 5.762225 5.418127 3.829296 5.107446 14 C 3.679134 5.310062 4.659149 2.642269 4.576713 15 H 4.603880 6.011014 4.933153 3.717957 5.562223 16 H 4.041204 5.935015 5.610729 2.434265 4.760486 17 C 4.213984 4.571790 2.634329 4.656015 5.301558 18 H 4.922775 5.564505 3.716446 4.931036 6.006992 19 H 4.870826 4.759624 2.429874 5.609734 5.930664 11 12 13 14 15 11 S 0.000000 12 O 1.418249 0.000000 13 O 1.412982 2.615931 0.000000 14 C 2.626958 3.121643 3.268434 0.000000 15 H 2.711417 2.896433 3.727783 1.081138 0.000000 16 H 3.065046 3.898113 3.414897 1.080775 1.801859 17 C 3.405980 2.536116 4.405851 2.939652 2.711196 18 H 3.187478 2.352004 4.409563 2.704207 2.098631 19 H 4.164863 3.042944 5.154464 4.019834 3.736429 16 17 18 19 16 H 0.000000 17 C 4.020224 0.000000 18 H 3.730288 1.082169 0.000000 19 H 5.099978 1.081561 1.800578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568425 0.7627593 0.6571803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2305217607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101462942612E-01 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213770 -0.000139591 -0.000085628 2 6 -0.000721882 0.000086594 0.000368604 3 6 -0.000745850 0.000296116 0.000448140 4 6 -0.000493195 0.000306418 0.000381434 5 6 -0.000040189 0.000073769 -0.000023070 6 6 0.000130097 -0.000167077 -0.000324558 7 1 -0.000006694 -0.000026648 -0.000020919 8 1 -0.000088852 0.000005836 0.000052612 9 1 0.000015435 0.000008934 -0.000010896 10 1 0.000048754 -0.000024088 -0.000058047 11 16 0.001793477 -0.000853492 -0.001843243 12 8 0.002392192 -0.000373857 -0.000571183 13 8 0.000345779 -0.000534692 -0.000416952 14 6 -0.000868219 0.000589661 0.000961910 15 1 -0.000071273 0.000057631 0.000053615 16 1 -0.000077786 0.000063573 0.000111228 17 6 -0.001170372 0.000544842 0.000810735 18 1 -0.000081452 0.000046497 0.000033352 19 1 -0.000146200 0.000039576 0.000132865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392192 RMS 0.000603880 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745885 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18862 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835915 0.146458 -0.762584 2 6 0 -2.041488 1.190848 -0.456521 3 6 0 -0.868496 1.050259 0.419308 4 6 0 -0.569259 -0.304081 0.946829 5 6 0 -1.477618 -1.393118 0.555254 6 6 0 -2.547576 -1.181069 -0.236531 7 1 0 -3.705002 0.252137 -1.409176 8 1 0 -2.236350 2.189406 -0.849294 9 1 0 -1.244196 -2.384790 0.942945 10 1 0 -3.225141 -1.987634 -0.515207 11 16 0 2.102094 -0.298504 -0.367319 12 8 0 1.947967 1.103395 -0.506232 13 8 0 1.806236 -1.426047 -1.164723 14 6 0 0.501656 -0.563326 1.726582 15 1 0 1.145115 0.200585 2.140123 16 1 0 0.733064 -1.552880 2.094126 17 6 0 -0.092527 2.119161 0.679989 18 1 0 0.785460 2.093422 1.312010 19 1 0 -0.272015 3.097823 0.256203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466671 1.470630 0.000000 4 C 2.874510 2.524216 1.483934 0.000000 5 C 2.439664 2.831699 2.521826 1.471207 0.000000 6 C 1.456776 2.435264 2.868494 2.466411 1.347849 7 H 1.088376 2.134480 3.467869 3.961441 3.395156 8 H 2.130877 1.090578 2.185871 3.496102 3.922105 9 H 3.442327 3.921654 3.494984 2.187443 1.090047 10 H 2.183355 3.392231 3.956753 3.467796 2.133817 11 S 4.973747 4.404021 3.355943 2.977104 3.855342 12 O 4.885383 3.990723 2.965116 3.229366 4.369664 13 O 4.917728 4.706875 3.974348 3.370525 3.707169 14 C 4.223638 3.782942 2.487958 1.349845 2.445013 15 H 4.927193 4.228193 2.781686 2.148887 3.454045 16 H 4.877105 4.661758 3.485161 2.138185 2.698290 17 C 3.674065 2.439646 1.346341 2.484065 3.777584 18 H 4.605319 3.454559 2.149575 2.777884 4.224945 19 H 4.040058 2.697325 2.138904 3.484002 4.659556 6 7 8 9 10 6 C 0.000000 7 H 2.183760 0.000000 8 H 3.439831 2.494678 0.000000 9 H 2.130471 4.305975 5.011962 0.000000 10 H 1.089635 2.458866 4.305460 2.491603 0.000000 11 S 4.734496 5.925456 5.024350 4.155362 5.590570 12 O 5.049892 5.787573 4.336544 4.945448 6.026242 13 O 4.458389 5.766264 5.432633 3.829698 5.104117 14 C 3.678754 5.309795 4.659329 2.641935 4.576384 15 H 4.603630 6.010308 4.932172 3.718361 5.562213 16 H 4.041387 5.935288 5.611225 2.434513 4.760780 17 C 4.214118 4.571692 2.634316 4.656293 5.301654 18 H 4.922336 5.564119 3.716420 4.930527 6.006551 19 H 4.871332 4.759917 2.430217 5.610330 5.931096 11 12 13 14 15 11 S 0.000000 12 O 1.417171 0.000000 13 O 1.412352 2.617589 0.000000 14 C 2.648764 3.139304 3.287227 0.000000 15 H 2.729865 2.909095 3.742328 1.081025 0.000000 16 H 3.083247 3.910710 3.433349 1.080674 1.801816 17 C 3.429041 2.569536 4.424563 2.940092 2.710107 18 H 3.205461 2.374359 4.422991 2.703834 2.097129 19 H 4.190491 3.080157 5.177215 4.020521 3.735157 16 17 18 19 16 H 0.000000 17 C 4.020605 0.000000 18 H 3.729607 1.082115 0.000000 19 H 5.100704 1.081476 1.800501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501112 0.7583798 0.6540728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8319884015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104350589519E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217000 -0.000126049 -0.000057628 2 6 -0.000699076 0.000080753 0.000360714 3 6 -0.000704013 0.000275458 0.000410407 4 6 -0.000459212 0.000291547 0.000342402 5 6 -0.000026944 0.000074142 -0.000030909 6 6 0.000126778 -0.000153440 -0.000303148 7 1 -0.000009058 -0.000024335 -0.000015801 8 1 -0.000086503 0.000004474 0.000052677 9 1 0.000016368 0.000009277 -0.000011578 10 1 0.000047732 -0.000021333 -0.000054038 11 16 0.001654710 -0.000818154 -0.001590959 12 8 0.002195829 -0.000367865 -0.000485878 13 8 0.000314850 -0.000459308 -0.000413445 14 6 -0.000763350 0.000553095 0.000822320 15 1 -0.000065902 0.000055277 0.000049937 16 1 -0.000065580 0.000058300 0.000093363 17 6 -0.001055337 0.000489204 0.000689903 18 1 -0.000075574 0.000043974 0.000031509 19 1 -0.000128717 0.000034983 0.000110155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195829 RMS 0.000547276 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576058 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.45435 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838645 0.144983 -0.763182 2 6 0 -2.049598 1.191917 -0.452319 3 6 0 -0.876399 1.053708 0.423989 4 6 0 -0.574236 -0.300751 0.950813 5 6 0 -1.477933 -1.392346 0.554777 6 6 0 -2.546076 -1.182906 -0.239955 7 1 0 -3.706857 0.248718 -1.411299 8 1 0 -2.248349 2.190872 -0.842104 9 1 0 -1.241869 -2.383876 0.941266 10 1 0 -3.219366 -1.991531 -0.522910 11 16 0 2.109188 -0.302134 -0.373888 12 8 0 1.966726 1.100279 -0.510210 13 8 0 1.808917 -1.429850 -1.168384 14 6 0 0.492953 -0.556950 1.735730 15 1 0 1.136953 0.208354 2.145582 16 1 0 0.724971 -1.545253 2.105972 17 6 0 -0.104688 2.124502 0.687662 18 1 0 0.776307 2.098510 1.315398 19 1 0 -0.289397 3.104543 0.269545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466893 1.470854 0.000000 4 C 2.874718 2.524586 1.484388 0.000000 5 C 2.439658 2.831865 2.522327 1.471426 0.000000 6 C 1.456933 2.435441 2.868986 2.466633 1.347736 7 H 1.088397 2.134426 3.468109 3.961667 3.395091 8 H 2.130807 1.090571 2.185950 3.496483 3.922278 9 H 3.442377 3.921836 3.495444 2.187518 1.090060 10 H 2.183432 3.392298 3.957220 3.468041 2.133780 11 S 4.983223 4.419711 3.374707 2.992590 3.862437 12 O 4.905932 4.017786 2.993035 3.248686 4.383270 13 O 4.923832 4.719592 3.989315 3.383087 3.711344 14 C 4.223365 3.782943 2.487973 1.349305 2.444776 15 H 4.926490 4.227363 2.780665 2.148215 3.454061 16 H 4.877325 4.662101 3.485406 2.138016 2.698587 17 C 3.673957 2.439661 1.345980 2.484266 3.777788 18 H 4.604849 3.454341 2.148874 2.777291 4.224479 19 H 4.040320 2.697690 2.138773 3.484436 4.660042 6 7 8 9 10 6 C 0.000000 7 H 2.183806 0.000000 8 H 3.440000 2.494632 0.000000 9 H 2.130391 4.305958 5.012157 0.000000 10 H 1.089614 2.458780 4.305491 2.491633 0.000000 11 S 4.739744 5.933467 5.042066 4.158468 5.591936 12 O 5.064716 5.807466 4.366509 4.953907 6.037797 13 O 4.459700 5.770646 5.447705 3.829894 5.100564 14 C 3.678430 5.309548 4.659452 2.641674 4.576110 15 H 4.603378 6.009620 4.931219 3.718714 5.562181 16 H 4.041586 5.935539 5.611632 2.434808 4.761089 17 C 4.214237 4.571633 2.634364 4.656497 5.301738 18 H 4.921894 5.563755 3.716435 4.929989 6.006098 19 H 4.871797 4.760253 2.430649 5.610807 5.931499 11 12 13 14 15 11 S 0.000000 12 O 1.416207 0.000000 13 O 1.411782 2.619093 0.000000 14 C 2.669763 3.156368 3.305691 0.000000 15 H 2.748375 2.921863 3.757342 1.080928 0.000000 16 H 3.100178 3.922397 3.451038 1.080581 1.801787 17 C 3.452057 2.602823 4.442995 2.940375 2.709026 18 H 3.223872 2.397167 4.436754 2.703412 2.095701 19 H 4.215764 3.116919 5.199162 4.020983 3.733886 16 17 18 19 16 H 0.000000 17 C 4.020826 0.000000 18 H 3.728895 1.082072 0.000000 19 H 5.101178 1.081398 1.800454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437376 0.7539874 0.6508993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4375452643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106966864448E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220275 -0.000113017 -0.000030111 2 6 -0.000671953 0.000074259 0.000348000 3 6 -0.000659488 0.000255496 0.000371132 4 6 -0.000422324 0.000274928 0.000301641 5 6 -0.000012728 0.000072909 -0.000040860 6 6 0.000119815 -0.000139128 -0.000278523 7 1 -0.000011396 -0.000022140 -0.000010854 8 1 -0.000083381 0.000002897 0.000051771 9 1 0.000017405 0.000009492 -0.000012680 10 1 0.000045887 -0.000018489 -0.000049438 11 16 0.001522392 -0.000780442 -0.001362534 12 8 0.002013068 -0.000361045 -0.000409638 13 8 0.000285783 -0.000391189 -0.000405972 14 6 -0.000669660 0.000515282 0.000699764 15 1 -0.000060695 0.000052435 0.000046068 16 1 -0.000055009 0.000053220 0.000077873 17 6 -0.000953406 0.000441797 0.000584188 18 1 -0.000069999 0.000041654 0.000028847 19 1 -0.000114038 0.000031080 0.000091327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013068 RMS 0.000495421 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556975 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.72008 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841716 0.143504 -0.763495 2 6 0 -2.058150 1.193025 -0.447854 3 6 0 -0.884559 1.057221 0.428636 4 6 0 -0.579267 -0.297278 0.954655 5 6 0 -1.478081 -1.391514 0.554119 6 6 0 -2.544537 -1.184744 -0.243405 7 1 0 -3.709237 0.245284 -1.412880 8 1 0 -2.261080 2.192384 -0.834414 9 1 0 -1.239139 -2.382906 0.939223 10 1 0 -3.213383 -1.995501 -0.530690 11 16 0 2.116387 -0.305975 -0.380079 12 8 0 1.985707 1.096957 -0.513896 13 8 0 1.811602 -1.433417 -1.172332 14 6 0 0.484547 -0.550405 1.744322 15 1 0 1.128593 0.216370 2.151124 16 1 0 0.717474 -1.537535 2.116867 17 6 0 -0.116820 2.129857 0.694828 18 1 0 0.766854 2.103901 1.318728 19 1 0 -0.306466 3.111034 0.281801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467086 1.471052 0.000000 4 C 2.874891 2.524902 1.484778 0.000000 5 C 2.439649 2.832009 2.522760 1.471614 0.000000 6 C 1.457069 2.435602 2.869420 2.466825 1.347637 7 H 1.088418 2.134380 3.468318 3.961856 3.395033 8 H 2.130746 1.090563 2.186024 3.496810 3.922428 9 H 3.442419 3.921995 3.495840 2.187582 1.090071 10 H 2.183501 3.392363 3.957630 3.468253 2.133749 11 S 4.993177 4.436029 3.393818 3.008013 3.869279 12 O 4.927005 4.045537 3.021319 3.267969 4.396700 13 O 4.930233 4.732658 4.004455 3.395754 3.715428 14 C 4.223112 3.782921 2.487959 1.348832 2.444577 15 H 4.925815 4.226567 2.779707 2.147593 3.454050 16 H 4.877520 4.662386 3.485598 2.137876 2.698882 17 C 3.673875 2.439700 1.345670 2.484421 3.777947 18 H 4.604409 3.454150 2.148247 2.776734 4.224013 19 H 4.040590 2.698064 2.138668 3.484787 4.660449 6 7 8 9 10 6 C 0.000000 7 H 2.183845 0.000000 8 H 3.440150 2.494590 0.000000 9 H 2.130320 4.305944 5.012328 0.000000 10 H 1.089594 2.458709 4.305521 2.491659 0.000000 11 S 4.745010 5.942092 5.060675 4.160980 5.593177 12 O 5.079609 5.828027 4.397487 4.961918 6.049306 13 O 4.461019 5.775428 5.463274 3.829780 5.096873 14 C 3.678150 5.309319 4.659532 2.641465 4.575879 15 H 4.603126 6.008956 4.930309 3.719018 5.562126 16 H 4.041789 5.935767 5.611964 2.435125 4.761400 17 C 4.214340 4.571597 2.634453 4.656646 5.301808 18 H 4.921458 5.563409 3.716481 4.929449 6.005641 19 H 4.872218 4.760600 2.431125 5.611191 5.931864 11 12 13 14 15 11 S 0.000000 12 O 1.415345 0.000000 13 O 1.411271 2.620428 0.000000 14 C 2.689931 3.172827 3.323802 0.000000 15 H 2.766870 2.934690 3.772752 1.080845 0.000000 16 H 3.115837 3.933176 3.467966 1.080495 1.801770 17 C 3.475041 2.636004 4.461168 2.940558 2.708003 18 H 3.242636 2.420341 4.450787 2.702993 2.094400 19 H 4.240784 3.153363 5.220417 4.021294 3.732672 16 17 18 19 16 H 0.000000 17 C 4.020946 0.000000 18 H 3.728206 1.082037 0.000000 19 H 5.101482 1.081326 1.800431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377376 0.7495908 0.6476625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0477364285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109336680639E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-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 -0.000223469 -0.000100942 -0.000003909 2 6 -0.000641803 0.000067525 0.000331891 3 6 -0.000613999 0.000236391 0.000331781 4 6 -0.000384349 0.000257412 0.000260864 5 6 0.000001678 0.000070540 -0.000051863 6 6 0.000110082 -0.000124681 -0.000252329 7 1 -0.000013644 -0.000020115 -0.000006185 8 1 -0.000079687 0.000001232 0.000050146 9 1 0.000018465 0.000009657 -0.000014063 10 1 0.000043403 -0.000015699 -0.000044565 11 16 0.001397677 -0.000740850 -0.001160004 12 8 0.001844637 -0.000353166 -0.000341405 13 8 0.000259117 -0.000331024 -0.000394706 14 6 -0.000586813 0.000478003 0.000593077 15 1 -0.000055789 0.000049328 0.000042140 16 1 -0.000045964 0.000048515 0.000064613 17 6 -0.000863118 0.000400755 0.000492846 18 1 -0.000064766 0.000039439 0.000025789 19 1 -0.000101659 0.000027683 0.000075882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844637 RMS 0.000448423 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668527 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.98581 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845158 0.142030 -0.763480 2 6 0 -2.067118 1.194160 -0.443162 3 6 0 -0.892931 1.060789 0.433198 4 6 0 -0.584303 -0.293680 0.958293 5 6 0 -1.478033 -1.390632 0.553237 6 6 0 -2.542995 -1.186567 -0.246829 7 1 0 -3.712204 0.241851 -1.413835 8 1 0 -2.274485 2.193916 -0.826302 9 1 0 -1.235950 -2.381898 0.936731 10 1 0 -3.207276 -1.999507 -0.538439 11 16 0 2.123676 -0.310015 -0.385880 12 8 0 2.004898 1.093428 -0.517267 13 8 0 1.814289 -1.436746 -1.176547 14 6 0 0.476438 -0.543714 1.752360 15 1 0 1.120068 0.224609 2.156706 16 1 0 0.710557 -1.529743 2.126839 17 6 0 -0.128944 2.135243 0.701496 18 1 0 0.757140 2.109590 1.321931 19 1 0 -0.323320 3.117350 0.293074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467254 1.471227 0.000000 4 C 2.875032 2.525170 1.485113 0.000000 5 C 2.439636 2.832134 2.523137 1.471777 0.000000 6 C 1.457189 2.435748 2.869801 2.466991 1.347551 7 H 1.088437 2.134340 3.468500 3.962014 3.394981 8 H 2.130692 1.090555 2.186094 3.497089 3.922556 9 H 3.442452 3.922134 3.496183 2.187639 1.090082 10 H 2.183565 3.392425 3.957990 3.468436 2.133722 11 S 5.003622 4.452929 3.413196 3.023279 3.875820 12 O 4.948618 4.073936 3.049896 3.287143 4.409914 13 O 4.936963 4.746034 4.019702 3.408429 3.719363 14 C 4.222877 3.782882 2.487929 1.348417 2.444407 15 H 4.925172 4.225813 2.778820 2.147020 3.454019 16 H 4.877692 4.662621 3.485750 2.137759 2.699167 17 C 3.673808 2.439753 1.345404 2.484545 3.778070 18 H 4.603996 3.453983 2.147688 2.776221 4.223558 19 H 4.040854 2.698432 2.138583 3.485076 4.660789 6 7 8 9 10 6 C 0.000000 7 H 2.183880 0.000000 8 H 3.440284 2.494552 0.000000 9 H 2.130257 4.305932 5.012476 0.000000 10 H 1.089576 2.458649 4.305550 2.491681 0.000000 11 S 4.750316 5.951365 5.080105 4.162822 5.594346 12 O 5.094591 5.849297 4.429413 4.969416 6.060813 13 O 4.462387 5.780668 5.479275 3.829257 5.093133 14 C 3.677906 5.309108 4.659581 2.641296 4.575680 15 H 4.602872 6.008321 4.929452 3.719280 5.562051 16 H 4.041989 5.935970 5.612233 2.435449 4.761702 17 C 4.214426 4.571576 2.634569 4.656754 5.301861 18 H 4.921032 5.563084 3.716553 4.928919 6.005185 19 H 4.872593 4.760942 2.431621 5.611499 5.932188 11 12 13 14 15 11 S 0.000000 12 O 1.414576 0.000000 13 O 1.410814 2.621596 0.000000 14 C 2.709258 3.188672 3.341534 0.000000 15 H 2.785282 2.947524 3.788485 1.080776 0.000000 16 H 3.130240 3.943050 3.484140 1.080417 1.801762 17 C 3.497995 2.669090 4.479096 2.940682 2.707063 18 H 3.261675 2.443795 4.465026 2.702606 2.093255 19 H 4.265630 3.189595 5.241083 4.021507 3.731547 16 17 18 19 16 H 0.000000 17 C 4.021006 0.000000 18 H 3.727572 1.082009 0.000000 19 H 5.101674 1.081261 1.800423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321259 0.7451979 0.6443654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6631085169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111484246257E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-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 -0.000226273 -0.000090110 0.000020249 2 6 -0.000609809 0.000060892 0.000313776 3 6 -0.000568897 0.000218268 0.000293601 4 6 -0.000346794 0.000239639 0.000221527 5 6 0.000015491 0.000067458 -0.000062915 6 6 0.000098534 -0.000110551 -0.000225967 7 1 -0.000015709 -0.000018293 -0.000001886 8 1 -0.000075617 -0.000000414 0.000048046 9 1 0.000019436 0.000009846 -0.000015566 10 1 0.000040480 -0.000013063 -0.000039695 11 16 0.001281194 -0.000699911 -0.000983380 12 8 0.001690228 -0.000344211 -0.000280323 13 8 0.000235096 -0.000278686 -0.000380052 14 6 -0.000514020 0.000442235 0.000500707 15 1 -0.000051241 0.000046103 0.000038241 16 1 -0.000038287 0.000044258 0.000053353 17 6 -0.000782835 0.000364620 0.000414440 18 1 -0.000059863 0.000037258 0.000022578 19 1 -0.000091115 0.000024663 0.000063267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690228 RMS 0.000406117 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888759 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.25153 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848996 0.140569 -0.763103 2 6 0 -2.076475 1.195309 -0.438276 3 6 0 -0.901475 1.064402 0.437629 4 6 0 -0.589297 -0.289977 0.961676 5 6 0 -1.477768 -1.389707 0.552094 6 6 0 -2.541487 -1.188364 -0.250185 7 1 0 -3.715808 0.238430 -1.414099 8 1 0 -2.288507 2.195443 -0.817836 9 1 0 -1.232261 -2.380862 0.933721 10 1 0 -3.201122 -2.003519 -0.546066 11 16 0 2.131040 -0.314241 -0.391291 12 8 0 2.024286 1.089698 -0.520296 13 8 0 1.816979 -1.439840 -1.181002 14 6 0 0.468626 -0.536895 1.759845 15 1 0 1.111413 0.233050 2.162285 16 1 0 0.704202 -1.521892 2.135917 17 6 0 -0.141068 2.140668 0.707674 18 1 0 0.747210 2.115559 1.324947 19 1 0 -0.340028 3.123530 0.303457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467400 1.471384 0.000000 4 C 2.875147 2.525399 1.485404 0.000000 5 C 2.439622 2.832241 2.523464 1.471919 0.000000 6 C 1.457295 2.435881 2.870137 2.467135 1.347475 7 H 1.088456 2.134306 3.468660 3.962145 3.394933 8 H 2.130646 1.090546 2.186162 3.497326 3.922666 9 H 3.442479 3.922254 3.496480 2.187690 1.090093 10 H 2.183623 3.392484 3.958304 3.468594 2.133699 11 S 5.014564 4.470362 3.432771 3.038312 3.882022 12 O 4.970783 4.102941 3.078691 3.306140 4.422878 13 O 4.944052 4.759689 4.034995 3.421026 3.723103 14 C 4.222658 3.782831 2.487888 1.348052 2.444259 15 H 4.924560 4.225102 2.778003 2.146493 3.453971 16 H 4.877839 4.662812 3.485872 2.137662 2.699437 17 C 3.673752 2.439817 1.345173 2.484645 3.778164 18 H 4.603612 3.453841 2.147191 2.775756 4.223118 19 H 4.041105 2.698788 2.138512 3.485315 4.661071 6 7 8 9 10 6 C 0.000000 7 H 2.183911 0.000000 8 H 3.440404 2.494518 0.000000 9 H 2.130202 4.305921 5.012602 0.000000 10 H 1.089560 2.458600 4.305578 2.491701 0.000000 11 S 4.755682 5.961309 5.100280 4.163937 5.595495 12 O 5.109678 5.871305 4.462218 4.976349 6.072359 13 O 4.463842 5.786419 5.495651 3.828243 5.089422 14 C 3.677691 5.308911 4.659602 2.641157 4.575507 15 H 4.602620 6.007713 4.928647 3.719505 5.561957 16 H 4.042180 5.936147 5.612446 2.435774 4.761991 17 C 4.214494 4.571564 2.634706 4.656827 5.301894 18 H 4.920618 5.562780 3.716649 4.928405 6.004734 19 H 4.872923 4.761271 2.432122 5.611742 5.932469 11 12 13 14 15 11 S 0.000000 12 O 1.413889 0.000000 13 O 1.410408 2.622607 0.000000 14 C 2.727742 3.203892 3.358860 0.000000 15 H 2.803555 2.960308 3.804465 1.080717 0.000000 16 H 3.143416 3.952024 3.499565 1.080345 1.801760 17 C 3.520906 2.702075 4.496786 2.940771 2.706216 18 H 3.280913 2.467436 4.479403 2.702270 2.092276 19 H 4.290353 3.225682 5.261240 4.021654 3.730522 16 17 18 19 16 H 0.000000 17 C 4.021033 0.000000 18 H 3.727006 1.081986 0.000000 19 H 5.101792 1.081201 1.800426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269148 0.7408160 0.6410119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2841939953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113432204963E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228290 -0.000080627 0.000041793 2 6 -0.000576998 0.000054601 0.000294886 3 6 -0.000525188 0.000201165 0.000257549 4 6 -0.000310811 0.000222094 0.000184743 5 6 0.000028007 0.000064017 -0.000073186 6 6 0.000086096 -0.000097076 -0.000200529 7 1 -0.000017508 -0.000016683 0.000001979 8 1 -0.000071342 -0.000001971 0.000045694 9 1 0.000020217 0.000010117 -0.000017050 10 1 0.000037307 -0.000010643 -0.000035031 11 16 0.001173224 -0.000658121 -0.000831253 12 8 0.001548908 -0.000334297 -0.000225720 13 8 0.000213729 -0.000233594 -0.000362637 14 6 -0.000450272 0.000408415 0.000421000 15 1 -0.000047068 0.000042839 0.000034434 16 1 -0.000031800 0.000040451 0.000043832 17 6 -0.000710941 0.000332301 0.000347203 18 1 -0.000055257 0.000035078 0.000019345 19 1 -0.000082014 0.000021935 0.000052948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548908 RMS 0.000368170 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209603 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51726 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853249 0.139127 -0.762338 2 6 0 -2.086198 1.196465 -0.433219 3 6 0 -0.910155 1.068051 0.441894 4 6 0 -0.594216 -0.286187 0.964763 5 6 0 -1.477275 -1.388745 0.550664 6 6 0 -2.540041 -1.190125 -0.253442 7 1 0 -3.720085 0.235029 -1.413623 8 1 0 -2.303094 2.196947 -0.809068 9 1 0 -1.228048 -2.379807 0.930145 10 1 0 -3.194988 -2.007509 -0.553500 11 16 0 2.138465 -0.318636 -0.396319 12 8 0 2.043852 1.085772 -0.522955 13 8 0 1.819673 -1.442704 -1.185669 14 6 0 0.461110 -0.529968 1.766780 15 1 0 1.102658 0.241672 2.167819 16 1 0 0.698389 -1.513993 2.144133 17 6 0 -0.153189 2.146131 0.713369 18 1 0 0.737113 2.121784 1.327717 19 1 0 -0.356635 3.129601 0.313028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347090 0.000000 3 C 2.467527 1.471526 0.000000 4 C 2.875239 2.525592 1.485655 0.000000 5 C 2.439605 2.832335 2.523748 1.472041 0.000000 6 C 1.457390 2.436001 2.870432 2.467258 1.347408 7 H 1.088473 2.134277 3.468800 3.962252 3.394888 8 H 2.130605 1.090537 2.186227 3.497526 3.922758 9 H 3.442500 3.922359 3.496738 2.187736 1.090103 10 H 2.183677 3.392540 3.958578 3.468730 2.133678 11 S 5.026005 4.488282 3.452476 3.053054 3.887864 12 O 4.993500 4.132508 3.107637 3.324903 4.435564 13 O 4.951525 4.773596 4.050286 3.433475 3.726611 14 C 4.222452 3.782769 2.487842 1.347729 2.444130 15 H 4.923976 4.224432 2.777254 2.146010 3.453911 16 H 4.877962 4.662966 3.485970 2.137581 2.699694 17 C 3.673705 2.439888 1.344973 2.484728 3.778230 18 H 4.603256 3.453722 2.146749 2.775337 4.222694 19 H 4.041340 2.699127 2.138452 3.485514 4.661304 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.440511 2.494488 0.000000 9 H 2.130152 4.305911 5.012710 0.000000 10 H 1.089544 2.458560 4.305605 2.491718 0.000000 11 S 4.761127 5.971940 5.121130 4.164294 5.596670 12 O 5.124883 5.894067 4.495833 4.982677 6.083976 13 O 4.465417 5.792726 5.512359 3.826674 5.085810 14 C 3.677500 5.308726 4.659600 2.641045 4.575355 15 H 4.602369 6.007131 4.927890 3.719701 5.561848 16 H 4.042362 5.936297 5.612608 2.436095 4.762265 17 C 4.214545 4.571559 2.634861 4.656869 5.301908 18 H 4.920218 5.562500 3.716768 4.927905 6.004287 19 H 4.873211 4.761582 2.432621 5.611931 5.932707 11 12 13 14 15 11 S 0.000000 12 O 1.413277 0.000000 13 O 1.410046 2.623478 0.000000 14 C 2.745392 3.218474 3.375757 0.000000 15 H 2.821638 2.972981 3.820617 1.080668 0.000000 16 H 3.155407 3.960103 3.514248 1.080279 1.801764 17 C 3.543750 2.734931 4.514229 2.940840 2.705465 18 H 3.300264 2.491160 4.493843 2.701988 2.091463 19 H 4.314978 3.261662 5.280945 4.021759 3.729601 16 17 18 19 16 H 0.000000 17 C 4.021042 0.000000 18 H 3.726514 1.081968 0.000000 19 H 5.101861 1.081146 1.800437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221145 0.7364512 0.6376065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9114939782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115201168876E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000229171 -0.000072474 0.000060406 2 6 -0.000544203 0.000048790 0.000276179 3 6 -0.000483536 0.000185088 0.000224240 4 6 -0.000277175 0.000205111 0.000151245 5 6 0.000038688 0.000060475 -0.000082096 6 6 0.000073553 -0.000084472 -0.000176761 7 1 -0.000018960 -0.000015287 0.000005371 8 1 -0.000067003 -0.000003405 0.000043277 9 1 0.000020729 0.000010501 -0.000018402 10 1 0.000034055 -0.000008458 -0.000030714 11 16 0.001073788 -0.000615980 -0.000701363 12 8 0.001419407 -0.000323584 -0.000177063 13 8 0.000194883 -0.000194922 -0.000343194 14 6 -0.000394533 0.000376644 0.000352379 15 1 -0.000043252 0.000039585 0.000030765 16 1 -0.000026334 0.000037055 0.000035797 17 6 -0.000646006 0.000303009 0.000289362 18 1 -0.000050897 0.000032885 0.000016127 19 1 -0.000074034 0.000019440 0.000044446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419407 RMS 0.000334166 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622953 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78299 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857928 0.137708 -0.761169 2 6 0 -2.096265 1.197619 -0.428006 3 6 0 -0.918942 1.071727 0.445965 4 6 0 -0.599034 -0.282324 0.967525 5 6 0 -1.476550 -1.387749 0.548931 6 6 0 -2.538684 -1.191841 -0.256576 7 1 0 -3.725057 0.231656 -1.412376 8 1 0 -2.318205 2.198415 -0.800029 9 1 0 -1.223305 -2.378734 0.925975 10 1 0 -3.188926 -2.011458 -0.560694 11 16 0 2.145941 -0.323182 -0.400975 12 8 0 2.063572 1.081663 -0.525219 13 8 0 1.822377 -1.445347 -1.190516 14 6 0 0.453884 -0.522948 1.773170 15 1 0 1.093834 0.250451 2.173266 16 1 0 0.693096 -1.506056 2.151520 17 6 0 -0.165293 2.151625 0.718579 18 1 0 0.726909 2.128230 1.330174 19 1 0 -0.373162 3.135576 0.321845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347049 0.000000 3 C 2.467637 1.471653 0.000000 4 C 2.875311 2.525755 1.485873 0.000000 5 C 2.439587 2.832416 2.523995 1.472149 0.000000 6 C 1.457474 2.436112 2.870691 2.467364 1.347349 7 H 1.088490 2.134252 3.468924 3.962338 3.394846 8 H 2.130569 1.090528 2.186290 3.497693 3.922837 9 H 3.442517 3.922451 3.496959 2.187779 1.090113 10 H 2.183727 3.392594 3.958815 3.468847 2.133661 11 S 5.037943 4.506649 3.472260 3.067467 3.893337 12 O 5.016760 4.162588 3.136668 3.343384 4.447950 13 O 4.959400 4.787739 4.065533 3.445721 3.729867 14 C 4.222255 3.782696 2.487793 1.347442 2.444017 15 H 4.923418 4.223799 2.776568 2.145568 3.453844 16 H 4.878062 4.663084 3.486050 2.137514 2.699936 17 C 3.673663 2.439966 1.344799 2.484796 3.778273 18 H 4.602928 3.453628 2.146357 2.774961 4.222284 19 H 4.041558 2.699451 2.138400 3.485679 4.661492 6 7 8 9 10 6 C 0.000000 7 H 2.183964 0.000000 8 H 3.440608 2.494462 0.000000 9 H 2.130108 4.305901 5.012802 0.000000 10 H 1.089530 2.458528 4.305632 2.491734 0.000000 11 S 4.766669 5.983260 5.142596 4.163882 5.597910 12 O 5.140209 5.917583 4.530190 4.988373 6.095686 13 O 4.467142 5.799620 5.529367 3.824516 5.082353 14 C 3.677329 5.308548 4.659576 2.640955 4.575221 15 H 4.602121 6.006571 4.927175 3.719877 5.561727 16 H 4.042531 5.936419 5.612725 2.436416 4.762524 17 C 4.214578 4.571561 2.635031 4.656882 5.301901 18 H 4.919831 5.562245 3.716908 4.927416 6.003845 19 H 4.873457 4.761877 2.433117 5.612070 5.932905 11 12 13 14 15 11 S 0.000000 12 O 1.412731 0.000000 13 O 1.409725 2.624228 0.000000 14 C 2.762222 3.232408 3.392201 0.000000 15 H 2.839490 2.985486 3.836865 1.080629 0.000000 16 H 3.166257 3.967294 3.528195 1.080219 1.801771 17 C 3.566493 2.767615 4.531411 2.940898 2.704806 18 H 3.319631 2.514847 4.508257 2.701764 2.090811 19 H 4.339511 3.297537 5.300235 4.021834 3.728778 16 17 18 19 16 H 0.000000 17 C 4.021042 0.000000 18 H 3.726095 1.081952 0.000000 19 H 5.101898 1.081096 1.800453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177323 0.7321087 0.6341540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5454625350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116809526792E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228681 -0.000065537 0.000075998 2 6 -0.000512041 0.000043515 0.000258323 3 6 -0.000444323 0.000169993 0.000193991 4 6 -0.000246361 0.000188873 0.000121404 5 6 0.000047227 0.000057011 -0.000089308 6 6 0.000061488 -0.000072842 -0.000155107 7 1 -0.000020020 -0.000014088 0.000008288 8 1 -0.000062704 -0.000004713 0.000040932 9 1 0.000020925 0.000011007 -0.000019555 10 1 0.000030858 -0.000006504 -0.000026818 11 16 0.000982702 -0.000573963 -0.000591077 12 8 0.001300368 -0.000312231 -0.000133878 13 8 0.000178338 -0.000161761 -0.000322453 14 6 -0.000345810 0.000346855 0.000293403 15 1 -0.000039763 0.000036380 0.000027274 16 1 -0.000021739 0.000034019 0.000029022 17 6 -0.000586793 0.000276169 0.000239248 18 1 -0.000046744 0.000030677 0.000012939 19 1 -0.000066930 0.000017142 0.000037375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300368 RMS 0.000303662 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142524 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04872 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.863036 0.136313 -0.759587 2 6 0 -2.106660 1.198768 -0.422642 3 6 0 -0.927809 1.075418 0.449825 4 6 0 -0.603736 -0.278403 0.969948 5 6 0 -1.475600 -1.386722 0.546889 6 6 0 -2.537434 -1.193507 -0.259576 7 1 0 -3.730734 0.228313 -1.410341 8 1 0 -2.333806 2.199840 -0.790731 9 1 0 -1.218043 -2.377642 0.921200 10 1 0 -3.182977 -2.015351 -0.567625 11 16 0 2.153462 -0.327857 -0.405277 12 8 0 2.083417 1.077379 -0.527060 13 8 0 1.825096 -1.447777 -1.195513 14 6 0 0.446944 -0.515855 1.779023 15 1 0 1.084969 0.259362 2.178587 16 1 0 0.688299 -1.498094 2.158109 17 6 0 -0.177359 2.157136 0.723294 18 1 0 0.716665 2.134855 1.332242 19 1 0 -0.389613 3.141461 0.329948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471769 0.000000 4 C 2.875364 2.525890 1.486063 0.000000 5 C 2.439568 2.832488 2.524209 1.472242 0.000000 6 C 1.457549 2.436213 2.870917 2.467454 1.347296 7 H 1.088506 2.134232 3.469033 3.962405 3.394807 8 H 2.130539 1.090518 2.186351 3.497831 3.922903 9 H 3.442531 3.922532 3.497149 2.187819 1.090122 10 H 2.183774 3.392644 3.959020 3.468948 2.133647 11 S 5.050370 4.525431 3.492078 3.081530 3.898449 12 O 5.040543 4.193136 3.165722 3.361543 4.460019 13 O 4.967691 4.802108 4.080703 3.457728 3.732866 14 C 4.222065 3.782612 2.487742 1.347187 2.443919 15 H 4.922880 4.223195 2.775940 2.145163 3.453773 16 H 4.878137 4.663168 3.486116 2.137458 2.700166 17 C 3.673625 2.440050 1.344647 2.484852 3.778291 18 H 4.602627 3.453555 2.146010 2.774623 4.221885 19 H 4.041759 2.699759 2.138354 3.485817 4.661639 6 7 8 9 10 6 C 0.000000 7 H 2.183987 0.000000 8 H 3.440696 2.494442 0.000000 9 H 2.130070 4.305891 5.012880 0.000000 10 H 1.089517 2.458503 4.305659 2.491750 0.000000 11 S 4.772324 5.995268 5.164630 4.162716 5.599247 12 O 5.155651 5.941839 4.565228 4.993423 6.107498 13 O 4.469038 5.807123 5.546659 3.821756 5.079092 14 C 3.677174 5.308372 4.659528 2.640888 4.575103 15 H 4.601877 6.006027 4.926493 3.720037 5.561597 16 H 4.042688 5.936511 5.612797 2.436737 4.762768 17 C 4.214593 4.571567 2.635215 4.656866 5.301873 18 H 4.919455 5.562016 3.717070 4.926934 6.003408 19 H 4.873666 4.762155 2.433610 5.612162 5.933062 11 12 13 14 15 11 S 0.000000 12 O 1.412242 0.000000 13 O 1.409439 2.624876 0.000000 14 C 2.778257 3.245683 3.408173 0.000000 15 H 2.857071 2.997762 3.853137 1.080597 0.000000 16 H 3.176020 3.973607 3.541415 1.080163 1.801781 17 C 3.589093 2.800066 4.548302 2.940952 2.704237 18 H 3.338908 2.538360 4.522546 2.701597 2.090317 19 H 4.363938 3.333283 5.319123 4.021891 3.728050 16 17 18 19 16 H 0.000000 17 C 4.021040 0.000000 18 H 3.725746 1.081939 0.000000 19 H 5.101915 1.081049 1.800472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137734 0.7277922 0.6306595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1864978053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118273453588E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-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 -0.000226721 -0.000059655 0.000088673 2 6 -0.000480923 0.000038772 0.000241720 3 6 -0.000407707 0.000155821 0.000166850 4 6 -0.000218543 0.000173475 0.000095290 5 6 0.000053528 0.000053711 -0.000094747 6 6 0.000050269 -0.000062208 -0.000135724 7 1 -0.000020682 -0.000013067 0.000010760 8 1 -0.000058508 -0.000005911 0.000038753 9 1 0.000020795 0.000011626 -0.000020478 10 1 0.000027806 -0.000004760 -0.000023365 11 16 0.000899593 -0.000532518 -0.000497705 12 8 0.001190506 -0.000300346 -0.000095708 13 8 0.000163864 -0.000133241 -0.000301071 14 6 -0.000303233 0.000318924 0.000242835 15 1 -0.000036571 0.000033242 0.000023973 16 1 -0.000017885 0.000031290 0.000023310 17 6 -0.000532308 0.000251369 0.000195429 18 1 -0.000042773 0.000028460 0.000009786 19 1 -0.000060505 0.000015014 0.000031418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190506 RMS 0.000276227 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785796 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.31445 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868573 0.134946 -0.757589 2 6 0 -2.117372 1.199908 -0.417126 3 6 0 -0.936735 1.079117 0.453462 4 6 0 -0.608313 -0.274437 0.972023 5 6 0 -1.474438 -1.385664 0.544540 6 6 0 -2.536307 -1.195119 -0.262437 7 1 0 -3.737114 0.225004 -1.407514 8 1 0 -2.349878 2.201219 -0.781167 9 1 0 -1.212284 -2.376526 0.915824 10 1 0 -3.177171 -2.019173 -0.574282 11 16 0 2.161023 -0.332644 -0.409241 12 8 0 2.103355 1.072935 -0.528457 13 8 0 1.827839 -1.449999 -1.200634 14 6 0 0.440281 -0.508706 1.784347 15 1 0 1.076090 0.268378 2.183747 16 1 0 0.683972 -1.490118 2.163933 17 6 0 -0.189354 2.162650 0.727495 18 1 0 0.706461 2.141617 1.333831 19 1 0 -0.405971 3.147254 0.337356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467813 1.471875 0.000000 4 C 2.875400 2.526002 1.486228 0.000000 5 C 2.439550 2.832551 2.524394 1.472325 0.000000 6 C 1.457618 2.436306 2.871113 2.467531 1.347250 7 H 1.088521 2.134215 3.469130 3.962453 3.394770 8 H 2.130513 1.090508 2.186411 3.497941 3.922960 9 H 3.442542 3.922603 3.497310 2.187857 1.090131 10 H 2.183819 3.392692 3.959194 3.469034 2.133634 11 S 5.063281 4.544605 3.511898 3.095238 3.903220 12 O 5.064819 4.224104 3.194738 3.379348 4.471759 13 O 4.976407 4.816699 4.095771 3.469470 3.735613 14 C 4.221876 3.782516 2.487691 1.346960 2.443834 15 H 4.922360 4.222616 2.775364 2.144793 3.453700 16 H 4.878186 4.663221 3.486168 2.137412 2.700385 17 C 3.673591 2.440139 1.344513 2.484896 3.778285 18 H 4.602351 3.453505 2.145705 2.774319 4.221493 19 H 4.041944 2.700054 2.138312 3.485930 4.661747 6 7 8 9 10 6 C 0.000000 7 H 2.184008 0.000000 8 H 3.440777 2.494426 0.000000 9 H 2.130037 4.305882 5.012948 0.000000 10 H 1.089505 2.458484 4.305685 2.491766 0.000000 11 S 4.778108 6.007956 5.187197 4.160823 5.600708 12 O 5.171199 5.966809 4.600887 4.997819 6.119411 13 O 4.471124 5.815251 5.564231 3.818402 5.076062 14 C 3.677031 5.308195 4.659457 2.640843 4.574997 15 H 4.601635 6.005495 4.925834 3.720188 5.561460 16 H 4.042831 5.936571 5.612827 2.437064 4.762997 17 C 4.214589 4.571579 2.635415 4.656820 5.301822 18 H 4.919087 5.561811 3.717254 4.926452 6.002971 19 H 4.873836 4.762418 2.434101 5.612210 5.933178 11 12 13 14 15 11 S 0.000000 12 O 1.411804 0.000000 13 O 1.409183 2.625439 0.000000 14 C 2.793525 3.258292 3.423662 0.000000 15 H 2.874352 3.009758 3.869365 1.080571 0.000000 16 H 3.184753 3.979052 3.553920 1.080111 1.801793 17 C 3.611500 2.832209 4.564864 2.941007 2.703754 18 H 3.357977 2.561544 4.536596 2.701486 2.089978 19 H 4.388228 3.368849 5.337608 4.021936 3.727411 16 17 18 19 16 H 0.000000 17 C 4.021040 0.000000 18 H 3.725463 1.081929 0.000000 19 H 5.101919 1.081007 1.800493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102416 0.7235045 0.6271281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8349411336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607063006E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000223367 -0.000054655 0.000098717 2 6 -0.000451086 0.000034527 0.000226554 3 6 -0.000373667 0.000142493 0.000142660 4 6 -0.000193693 0.000158927 0.000072750 5 6 0.000057670 0.000050607 -0.000098511 6 6 0.000040079 -0.000052522 -0.000118586 7 1 -0.000020957 -0.000012200 0.000012833 8 1 -0.000054454 -0.000007027 0.000036783 9 1 0.000020353 0.000012336 -0.000021164 10 1 0.000024952 -0.000003196 -0.000020343 11 16 0.000823971 -0.000492031 -0.000418704 12 8 0.001088694 -0.000288020 -0.000062095 13 8 0.000151233 -0.000108566 -0.000279602 14 6 -0.000266042 0.000292710 0.000199580 15 1 -0.000033647 0.000030194 0.000020897 16 1 -0.000014671 0.000028823 0.000018506 17 6 -0.000481779 0.000228307 0.000156738 18 1 -0.000038966 0.000026251 0.000006656 19 1 -0.000054624 0.000013041 0.000026330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088694 RMS 0.000251468 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008568416 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.58018 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874538 0.133606 -0.755171 2 6 0 -2.128394 1.201038 -0.411444 3 6 0 -0.945702 1.082814 0.456868 4 6 0 -0.612762 -0.270436 0.973749 5 6 0 -1.473079 -1.384574 0.541886 6 6 0 -2.535315 -1.196675 -0.265159 7 1 0 -3.744195 0.221729 -1.403893 8 1 0 -2.366408 2.202551 -0.771315 9 1 0 -1.206058 -2.375383 0.909854 10 1 0 -3.171531 -2.022917 -0.580670 11 16 0 2.168625 -0.337522 -0.412886 12 8 0 2.123348 1.068344 -0.529385 13 8 0 1.830616 -1.452017 -1.205855 14 6 0 0.433882 -0.501520 1.789155 15 1 0 1.067216 0.277471 2.188718 16 1 0 0.680085 -1.482143 2.169024 17 6 0 -0.201241 2.168145 0.731152 18 1 0 0.696383 2.148466 1.334839 19 1 0 -0.422209 3.152946 0.344071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471972 0.000000 4 C 2.875422 2.526091 1.486372 0.000000 5 C 2.439532 2.832607 2.524551 1.472398 0.000000 6 C 1.457680 2.436393 2.871282 2.467594 1.347209 7 H 1.088535 2.134201 3.469216 3.962485 3.394736 8 H 2.130491 1.090498 2.186470 3.498027 3.923009 9 H 3.442551 3.922667 3.497443 2.187895 1.090139 10 H 2.183861 3.392736 3.959339 3.469108 2.133624 11 S 5.076674 4.564158 3.531694 3.108596 3.907675 12 O 5.089556 4.255446 3.223658 3.396769 4.483159 13 O 4.985558 4.831516 4.110713 3.480934 3.738121 14 C 4.221686 3.782406 2.487641 1.346756 2.443761 15 H 4.921850 4.222054 2.774837 2.144453 3.453629 16 H 4.878208 4.663242 3.486211 2.137374 2.700595 17 C 3.673558 2.440234 1.344395 2.484931 3.778255 18 H 4.602096 3.453475 2.145435 2.774046 4.221103 19 H 4.042112 2.700336 2.138273 3.486022 4.661818 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.440852 2.494415 0.000000 9 H 2.130008 4.305875 5.013005 0.000000 10 H 1.089493 2.458471 4.305712 2.491782 0.000000 11 S 4.784038 6.021320 5.210275 4.158246 5.602319 12 O 5.186835 5.992460 4.637117 5.001560 6.131416 13 O 4.473417 5.824016 5.582087 3.814475 5.073289 14 C 3.676898 5.308011 4.659360 2.640821 4.574902 15 H 4.601396 6.004968 4.925190 3.720337 5.561320 16 H 4.042961 5.936596 5.612814 2.437401 4.763213 17 C 4.214564 4.571595 2.635629 4.656741 5.301746 18 H 4.918723 5.561628 3.717459 4.925962 6.002531 19 H 4.873969 4.762667 2.434593 5.612214 5.933252 11 12 13 14 15 11 S 0.000000 12 O 1.411411 0.000000 13 O 1.408954 2.625933 0.000000 14 C 2.808062 3.270229 3.438662 0.000000 15 H 2.891309 3.021420 3.885491 1.080551 0.000000 16 H 3.192518 3.983642 3.565731 1.080063 1.801805 17 C 3.633656 2.863953 4.581050 2.941065 2.703355 18 H 3.376710 2.584226 4.550284 2.701432 2.089796 19 H 4.412343 3.404166 5.355667 4.021975 3.726857 16 17 18 19 16 H 0.000000 17 C 4.021046 0.000000 18 H 3.725245 1.081921 0.000000 19 H 5.101916 1.080967 1.800514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071403 0.7192471 0.6235647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4910863894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120822655224E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.68D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218787 -0.000050374 0.000106498 2 6 -0.000422614 0.000030733 0.000212855 3 6 -0.000342099 0.000129950 0.000121143 4 6 -0.000171651 0.000145213 0.000053500 5 6 0.000059867 0.000047675 -0.000100816 6 6 0.000030935 -0.000043711 -0.000103530 7 1 -0.000020887 -0.000011465 0.000014569 8 1 -0.000050550 -0.000008096 0.000035048 9 1 0.000019638 0.000013111 -0.000021639 10 1 0.000022317 -0.000001785 -0.000017719 11 16 0.000755243 -0.000452839 -0.000351808 12 8 0.000994032 -0.000275306 -0.000032579 13 8 0.000140252 -0.000087048 -0.000258455 14 6 -0.000233598 0.000268081 0.000162691 15 1 -0.000030968 0.000027259 0.000018063 16 1 -0.000012001 0.000026580 0.000014474 17 6 -0.000434609 0.000206746 0.000122215 18 1 -0.000035337 0.000024064 0.000003559 19 1 -0.000049184 0.000011211 0.000021931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994032 RMS 0.000229046 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009517068 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.84591 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880931 0.132295 -0.752331 2 6 0 -2.139721 1.202157 -0.405582 3 6 0 -0.954693 1.086499 0.460036 4 6 0 -0.617084 -0.266415 0.975129 5 6 0 -1.471544 -1.383454 0.538933 6 6 0 -2.534471 -1.198171 -0.267746 7 1 0 -3.751973 0.218494 -1.399473 8 1 0 -2.383390 2.203839 -0.761141 9 1 0 -1.199401 -2.374207 0.903303 10 1 0 -3.166076 -2.026574 -0.586800 11 16 0 2.176274 -0.342474 -0.416227 12 8 0 2.143356 1.063618 -0.529822 13 8 0 1.833437 -1.453831 -1.211159 14 6 0 0.427735 -0.494316 1.793462 15 1 0 1.058365 0.286613 2.193477 16 1 0 0.676604 -1.474182 2.173419 17 6 0 -0.212972 2.173600 0.734227 18 1 0 0.686526 2.155352 1.335152 19 1 0 -0.438283 3.158524 0.350077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467941 1.472061 0.000000 4 C 2.875429 2.526161 1.486498 0.000000 5 C 2.439514 2.832658 2.524684 1.472462 0.000000 6 C 1.457737 2.436473 2.871425 2.467646 1.347172 7 H 1.088548 2.134190 3.469292 3.962499 3.394703 8 H 2.130474 1.090488 2.186527 3.498089 3.923051 9 H 3.442560 3.922724 3.497550 2.187931 1.090147 10 H 2.183901 3.392778 3.959458 3.469170 2.133616 11 S 5.090549 4.584082 3.551444 3.121619 3.911847 12 O 5.114717 4.287118 3.252422 3.413780 4.494208 13 O 4.995156 4.846567 4.125511 3.492116 3.740412 14 C 4.221490 3.782281 2.487591 1.346572 2.443700 15 H 4.921346 4.221502 2.774353 2.144141 3.453561 16 H 4.878200 4.663231 3.486244 2.137342 2.700799 17 C 3.673525 2.440334 1.344291 2.484958 3.778198 18 H 4.601858 3.453464 2.145198 2.773801 4.220708 19 H 4.042263 2.700608 2.138237 3.486096 4.661851 6 7 8 9 10 6 C 0.000000 7 H 2.184046 0.000000 8 H 3.440921 2.494410 0.000000 9 H 2.129983 4.305868 5.013055 0.000000 10 H 1.089482 2.458463 4.305739 2.491800 0.000000 11 S 4.790133 6.035360 5.233852 4.155030 5.604105 12 O 5.202541 6.018757 4.673868 5.004649 6.143501 13 O 4.475937 5.833433 5.600241 3.810006 5.070798 14 C 3.676772 5.307814 4.659235 2.640823 4.574816 15 H 4.601160 6.004438 4.924551 3.720487 5.561176 16 H 4.043077 5.936582 5.612758 2.437752 4.763416 17 C 4.214516 4.571613 2.635859 4.656628 5.301641 18 H 4.918355 5.561463 3.717685 4.925456 6.002079 19 H 4.874064 4.762903 2.435091 5.612172 5.933282 11 12 13 14 15 11 S 0.000000 12 O 1.411057 0.000000 13 O 1.408747 2.626370 0.000000 14 C 2.821909 3.281488 3.453175 0.000000 15 H 2.907925 3.032705 3.901466 1.080536 0.000000 16 H 3.199381 3.987392 3.576876 1.080018 1.801817 17 C 3.655498 2.895196 4.596801 2.941133 2.703041 18 H 3.394968 2.606216 4.563475 2.701437 2.089777 19 H 4.436228 3.439145 5.373266 4.022014 3.726386 16 17 18 19 16 H 0.000000 17 C 4.021062 0.000000 18 H 3.725091 1.081916 0.000000 19 H 5.101913 1.080931 1.800535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044738 0.7150206 0.6199740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1552003482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121931012655E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213230 -0.000046705 0.000112422 2 6 -0.000395518 0.000027360 0.000200574 3 6 -0.000312824 0.000118152 0.000101967 4 6 -0.000152164 0.000132268 0.000037156 5 6 0.000060386 0.000044881 -0.000101926 6 6 0.000022773 -0.000035671 -0.000090339 7 1 -0.000020518 -0.000010844 0.000016039 8 1 -0.000046791 -0.000009141 0.000033551 9 1 0.000018691 0.000013936 -0.000021941 10 1 0.000019896 -0.000000504 -0.000015446 11 16 0.000692810 -0.000415179 -0.000295021 12 8 0.000905823 -0.000262255 -0.000006710 13 8 0.000130743 -0.000068144 -0.000237958 14 6 -0.000205358 0.000244936 0.000131351 15 1 -0.000028516 0.000024449 0.000015479 16 1 -0.000009803 0.000024525 0.000011107 17 6 -0.000390388 0.000186508 0.000091122 18 1 -0.000031905 0.000021914 0.000000495 19 1 -0.000044107 0.000009512 0.000018078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905823 RMS 0.000208677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010656612 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11164 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887752 0.131017 -0.749061 2 6 0 -2.151354 1.203265 -0.399517 3 6 0 -0.963688 1.090162 0.462958 4 6 0 -0.621284 -0.262384 0.976166 5 6 0 -1.469853 -1.382304 0.535685 6 6 0 -2.533786 -1.199606 -0.270202 7 1 0 -3.760450 0.215303 -1.394242 8 1 0 -2.400824 2.205086 -0.750604 9 1 0 -1.192346 -2.372997 0.896174 10 1 0 -3.160824 -2.030133 -0.592687 11 16 0 2.183973 -0.347481 -0.419278 12 8 0 2.163338 1.058774 -0.529739 13 8 0 1.836319 -1.455437 -1.216530 14 6 0 0.421821 -0.487115 1.797285 15 1 0 1.049546 0.295774 2.198009 16 1 0 0.673494 -1.466252 2.177152 17 6 0 -0.224496 2.178990 0.736668 18 1 0 0.676992 2.162223 1.334643 19 1 0 -0.454143 3.163972 0.355341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472143 0.000000 4 C 2.875421 2.526212 1.486608 0.000000 5 C 2.439497 2.832704 2.524793 1.472520 0.000000 6 C 1.457791 2.436547 2.871543 2.467687 1.347139 7 H 1.088561 2.134182 3.469358 3.962497 3.394672 8 H 2.130461 1.090478 2.186584 3.498129 3.923087 9 H 3.442569 3.922775 3.497632 2.187967 1.090154 10 H 2.183939 3.392817 3.959549 3.469222 2.133609 11 S 5.104911 4.604375 3.571125 3.134323 3.915771 12 O 5.140267 4.319075 3.280964 3.430354 4.504894 13 O 5.005218 4.861866 4.140144 3.503014 3.742509 14 C 4.221283 3.782136 2.487542 1.346405 2.443651 15 H 4.920841 4.220953 2.773908 2.143855 3.453497 16 H 4.878161 4.663187 3.486270 2.137315 2.700999 17 C 3.673488 2.440438 1.344198 2.484976 3.778111 18 H 4.601632 3.453470 2.144990 2.773579 4.220302 19 H 4.042397 2.700872 2.138202 3.486154 4.661847 6 7 8 9 10 6 C 0.000000 7 H 2.184065 0.000000 8 H 3.440987 2.494411 0.000000 9 H 2.129963 4.305864 5.013097 0.000000 10 H 1.089472 2.458460 4.305766 2.491820 0.000000 11 S 4.796414 6.050078 5.257922 4.151224 5.606090 12 O 5.218295 6.045665 4.711092 5.007084 6.155648 13 O 4.478705 5.843524 5.618709 3.805029 5.068618 14 C 3.676650 5.307600 4.659078 2.640850 4.574737 15 H 4.600923 6.003899 4.923905 3.720644 5.561029 16 H 4.043177 5.936526 5.612656 2.438124 4.763608 17 C 4.214441 4.571631 2.636107 4.656475 5.301502 18 H 4.917978 5.561312 3.717935 4.924926 6.001606 19 H 4.874118 4.763124 2.435599 5.612082 5.933263 11 12 13 14 15 11 S 0.000000 12 O 1.410737 0.000000 13 O 1.408560 2.626762 0.000000 14 C 2.835107 3.292065 3.467208 0.000000 15 H 2.924192 3.043569 3.917248 1.080524 0.000000 16 H 3.205409 3.990320 3.587388 1.079976 1.801828 17 C 3.676954 2.925819 4.612049 2.941215 2.702814 18 H 3.412601 2.627307 4.576022 2.701506 2.089935 19 H 4.459819 3.473677 5.390355 4.022057 3.725998 16 17 18 19 16 H 0.000000 17 C 4.021090 0.000000 18 H 3.725005 1.081913 0.000000 19 H 5.101915 1.080897 1.800555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022483 0.7108250 0.6163608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8275491748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122941704684E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206975 -0.000043557 0.000116897 2 6 -0.000369747 0.000024375 0.000189623 3 6 -0.000285671 0.000107084 0.000084793 4 6 -0.000134958 0.000120039 0.000023324 5 6 0.000059513 0.000042182 -0.000102126 6 6 0.000015472 -0.000028304 -0.000078757 7 1 -0.000019891 -0.000010328 0.000017309 8 1 -0.000043166 -0.000010190 0.000032277 9 1 0.000017557 0.000014799 -0.000022114 10 1 0.000017670 0.000000670 -0.000013478 11 16 0.000636078 -0.000379228 -0.000246647 12 8 0.000823571 -0.000248926 0.000015928 13 8 0.000122555 -0.000051401 -0.000218332 14 6 -0.000180849 0.000223179 0.000104838 15 1 -0.000026282 0.000021778 0.000013153 16 1 -0.000008011 0.000022633 0.000008307 17 6 -0.000348813 0.000167443 0.000062876 18 1 -0.000028704 0.000019809 -0.000002539 19 1 -0.000039349 0.000007944 0.000014668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823571 RMS 0.000190137 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012019850 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37737 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895007 0.129774 -0.745346 2 6 0 -2.163293 1.204362 -0.393227 3 6 0 -0.972670 1.093788 0.465622 4 6 0 -0.625366 -0.258358 0.976862 5 6 0 -1.468027 -1.381128 0.532142 6 6 0 -2.533275 -1.200975 -0.272531 7 1 0 -3.769633 0.212166 -1.388177 8 1 0 -2.418710 2.206295 -0.739655 9 1 0 -1.184929 -2.371752 0.888468 10 1 0 -3.155796 -2.033587 -0.598344 11 16 0 2.191731 -0.352525 -0.422048 12 8 0 2.183246 1.053828 -0.529110 13 8 0 1.839276 -1.456827 -1.221955 14 6 0 0.416120 -0.479936 1.800641 15 1 0 1.040763 0.304922 2.202305 16 1 0 0.670711 -1.458371 2.180262 17 6 0 -0.235751 2.184285 0.738412 18 1 0 0.667889 2.169022 1.333170 19 1 0 -0.469721 3.169267 0.359813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468025 1.472220 0.000000 4 C 2.875400 2.526245 1.486703 0.000000 5 C 2.439482 2.832748 2.524879 1.472572 0.000000 6 C 1.457841 2.436617 2.871637 2.467718 1.347110 7 H 1.088573 2.134177 3.469414 3.962477 3.394643 8 H 2.130453 1.090467 2.186640 3.498146 3.923119 9 H 3.442579 3.922822 3.497688 2.188003 1.090160 10 H 2.183976 3.392853 3.959614 3.469264 2.133604 11 S 5.119770 4.625037 3.590712 3.146721 3.919481 12 O 5.166168 4.351267 3.309213 3.446460 4.515203 13 O 5.015765 4.877425 4.154587 3.513629 3.744441 14 C 4.221062 3.781969 2.487494 1.346254 2.443614 15 H 4.920327 4.220398 2.773498 2.143590 3.453438 16 H 4.878088 4.663108 3.486289 2.137292 2.701198 17 C 3.673445 2.440548 1.344116 2.484987 3.777992 18 H 4.601412 3.453492 2.144808 2.773380 4.219875 19 H 4.042512 2.701130 2.138168 3.486199 4.661802 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.441049 2.494419 0.000000 9 H 2.129947 4.305861 5.013134 0.000000 10 H 1.089463 2.458463 4.305794 2.491843 0.000000 11 S 4.802906 6.065488 5.282481 4.146874 5.608306 12 O 5.234075 6.073151 4.748737 5.008865 6.167844 13 O 4.481748 5.854317 5.637510 3.799578 5.066782 14 C 3.676530 5.307363 4.658884 2.640906 4.574663 15 H 4.600683 6.003339 4.923241 3.720814 5.560878 16 H 4.043263 5.936423 5.612505 2.438524 4.763789 17 C 4.214334 4.571648 2.636376 4.656278 5.301323 18 H 4.917581 5.561171 3.718210 4.924360 6.001103 19 H 4.874128 4.763332 2.436124 5.611941 5.933190 11 12 13 14 15 11 S 0.000000 12 O 1.410448 0.000000 13 O 1.408389 2.627117 0.000000 14 C 2.847697 3.301956 3.480773 0.000000 15 H 2.940101 3.053974 3.932803 1.080516 0.000000 16 H 3.210672 3.992443 3.597309 1.079936 1.801839 17 C 3.697938 2.955688 4.626714 2.941316 2.702680 18 H 3.429444 2.647272 4.587766 2.701647 2.090287 19 H 4.483041 3.507635 5.406867 4.022112 3.725696 16 17 18 19 16 H 0.000000 17 C 4.021137 0.000000 18 H 3.724990 1.081913 0.000000 19 H 5.101926 1.080865 1.800575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004731 0.7066605 0.6127298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084318468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123863372527E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200295 -0.000040883 0.000120277 2 6 -0.000345241 0.000021766 0.000179914 3 6 -0.000260455 0.000096768 0.000069315 4 6 -0.000119771 0.000108478 0.000011648 5 6 0.000057504 0.000039541 -0.000101687 6 6 0.000008905 -0.000021521 -0.000068537 7 1 -0.000019047 -0.000009905 0.000018450 8 1 -0.000039658 -0.000011255 0.000031219 9 1 0.000016275 0.000015695 -0.000022202 10 1 0.000015623 0.000001741 -0.000011777 11 16 0.000584501 -0.000345144 -0.000205284 12 8 0.000746926 -0.000235368 0.000035723 13 8 0.000115562 -0.000036451 -0.000199714 14 6 -0.000159652 0.000202749 0.000082491 15 1 -0.000024252 0.000019246 0.000011073 16 1 -0.000006573 0.000020879 0.000005999 17 6 -0.000309688 0.000149406 0.000037012 18 1 -0.000025790 0.000017759 -0.000005543 19 1 -0.000034875 0.000006500 0.000011622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746926 RMS 0.000173251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013640673 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.64309 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902707 0.128573 -0.741168 2 6 0 -2.175536 1.205448 -0.386685 3 6 0 -0.981613 1.097365 0.468011 4 6 0 -0.629332 -0.254353 0.977217 5 6 0 -1.466087 -1.379929 0.528301 6 6 0 -2.532956 -1.202277 -0.274733 7 1 0 -3.779539 0.209093 -1.381243 8 1 0 -2.437046 2.207469 -0.728243 9 1 0 -1.177183 -2.370474 0.880177 10 1 0 -3.151018 -2.036924 -0.603783 11 16 0 2.199554 -0.357587 -0.424544 12 8 0 2.203030 1.048802 -0.527902 13 8 0 1.842328 -1.457991 -1.227426 14 6 0 0.410611 -0.472807 1.803549 15 1 0 1.032019 0.314021 2.206360 16 1 0 0.668213 -1.450560 2.182787 17 6 0 -0.246668 2.189454 0.739387 18 1 0 0.659336 2.175689 1.330579 19 1 0 -0.484942 3.174382 0.363429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875363 2.526261 1.486787 0.000000 5 C 2.439469 2.832789 2.524943 1.472619 0.000000 6 C 1.457888 2.436682 2.871705 2.467737 1.347084 7 H 1.088584 2.134173 3.469461 3.962439 3.394615 8 H 2.130449 1.090456 2.186696 3.498141 3.923148 9 H 3.442590 3.922864 3.497718 2.188041 1.090165 10 H 2.184012 3.392885 3.959650 3.469297 2.133600 11 S 5.135140 4.646066 3.610175 3.158826 3.923011 12 O 5.192384 4.383643 3.337087 3.462062 4.525121 13 O 5.026827 4.893259 4.168812 3.523960 3.746235 14 C 4.220820 3.781775 2.487447 1.346116 2.443589 15 H 4.919795 4.219826 2.773121 2.143345 3.453387 16 H 4.877975 4.662990 3.486302 2.137272 2.701398 17 C 3.673393 2.440663 1.344041 2.484992 3.777834 18 H 4.601192 3.453529 2.144649 2.773200 4.219419 19 H 4.042607 2.701385 2.138135 3.486232 4.661715 6 7 8 9 10 6 C 0.000000 7 H 2.184101 0.000000 8 H 3.441110 2.494435 0.000000 9 H 2.129935 4.305861 5.013166 0.000000 10 H 1.089454 2.458469 4.305823 2.491871 0.000000 11 S 4.809636 6.081608 5.307524 4.142024 5.610786 12 O 5.249859 6.101183 4.786748 5.009987 6.180072 13 O 4.485101 5.865852 5.656662 3.793687 5.065333 14 C 3.676408 5.307094 4.658648 2.640993 4.574594 15 H 4.600439 6.002749 4.922545 3.721001 5.560723 16 H 4.043333 5.936266 5.612299 2.438959 4.763961 17 C 4.214189 4.571660 2.636668 4.656030 5.301096 18 H 4.917155 5.561034 3.718513 4.923744 6.000555 19 H 4.874091 4.763527 2.436674 5.611743 5.933057 11 12 13 14 15 11 S 0.000000 12 O 1.410186 0.000000 13 O 1.408232 2.627442 0.000000 14 C 2.859719 3.311152 3.493882 0.000000 15 H 2.955648 3.063880 3.948103 1.080510 0.000000 16 H 3.215240 3.993784 3.606682 1.079898 1.801848 17 C 3.718354 2.984649 4.640702 2.941443 2.702646 18 H 3.445318 2.665862 4.598531 2.701869 2.090859 19 H 4.505800 3.540869 5.422720 4.022183 3.725484 16 17 18 19 16 H 0.000000 17 C 4.021207 0.000000 18 H 3.725053 1.081916 0.000000 19 H 5.101953 1.080835 1.800595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991609 0.7025271 0.6090864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1982166284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124703976197E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193430 -0.000038657 0.000122867 2 6 -0.000321929 0.000019538 0.000171385 3 6 -0.000237035 0.000087266 0.000055265 4 6 -0.000106348 0.000097537 0.000001778 5 6 0.000054583 0.000036921 -0.000100855 6 6 0.000002953 -0.000015242 -0.000059453 7 1 -0.000018009 -0.000009578 0.000019524 8 1 -0.000036248 -0.000012350 0.000030365 9 1 0.000014877 0.000016629 -0.000022247 10 1 0.000013720 0.000002724 -0.000010297 11 16 0.000537590 -0.000313037 -0.000169759 12 8 0.000675656 -0.000221641 0.000053024 13 8 0.000109659 -0.000023002 -0.000182198 14 6 -0.000141399 0.000183585 0.000063741 15 1 -0.000022421 0.000016864 0.000009228 16 1 -0.000005434 0.000019242 0.000004112 17 6 -0.000272905 0.000132260 0.000013180 18 1 -0.000023219 0.000015763 -0.000008536 19 1 -0.000030661 0.000005178 0.000008877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675656 RMS 0.000157890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015569902 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90881 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910862 0.127420 -0.736500 2 6 0 -2.188081 1.206522 -0.379864 3 6 0 -0.990489 1.100874 0.470105 4 6 0 -0.633185 -0.250390 0.977226 5 6 0 -1.464054 -1.378715 0.524157 6 6 0 -2.532853 -1.203505 -0.276808 7 1 0 -3.790190 0.206100 -1.373390 8 1 0 -2.455827 2.208612 -0.716313 9 1 0 -1.169141 -2.369168 0.871287 10 1 0 -3.146524 -2.040129 -0.609008 11 16 0 2.207446 -0.362646 -0.426767 12 8 0 2.222632 1.043719 -0.526081 13 8 0 1.845495 -1.458913 -1.232931 14 6 0 0.405272 -0.465755 1.806027 15 1 0 1.023309 0.323035 2.210175 16 1 0 0.665951 -1.442846 2.184765 17 6 0 -0.257168 2.194459 0.739505 18 1 0 0.651458 2.182159 1.326705 19 1 0 -0.499713 3.179287 0.366105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468064 1.472357 0.000000 4 C 2.875311 2.526259 1.486860 0.000000 5 C 2.439458 2.832829 2.524984 1.472661 0.000000 6 C 1.457934 2.436744 2.871746 2.467745 1.347061 7 H 1.088594 2.134172 3.469498 3.962380 3.394588 8 H 2.130451 1.090445 2.186753 3.498112 3.923174 9 H 3.442604 3.922904 3.497721 2.188079 1.090170 10 H 2.184047 3.392914 3.959656 3.469320 2.133598 11 S 5.151037 4.667456 3.629471 3.170644 3.926394 12 O 5.218874 4.416138 3.364492 3.477117 4.534627 13 O 5.038436 4.909380 4.182780 3.534003 3.747921 14 C 4.220551 3.781548 2.487401 1.345989 2.443577 15 H 4.919235 4.219227 2.772771 2.143118 3.453344 16 H 4.877819 4.662828 3.486310 2.137254 2.701602 17 C 3.673327 2.440785 1.343973 2.484992 3.777634 18 H 4.600966 3.453582 2.144512 2.773038 4.218921 19 H 4.042681 2.701640 2.138102 3.486255 4.661579 6 7 8 9 10 6 C 0.000000 7 H 2.184119 0.000000 8 H 3.441168 2.494459 0.000000 9 H 2.129929 4.305865 5.013193 0.000000 10 H 1.089445 2.458481 4.305854 2.491903 0.000000 11 S 4.816634 6.098459 5.333041 4.136715 5.613569 12 O 5.265623 6.129728 4.825054 5.010445 6.192321 13 O 4.488801 5.878175 5.676179 3.787391 5.064321 14 C 3.676283 5.306787 4.658361 2.641117 4.574528 15 H 4.600184 6.002115 4.921801 3.721212 5.560562 16 H 4.043385 5.936049 5.612031 2.439438 4.764124 17 C 4.213999 4.571667 2.636988 4.655722 5.300811 18 H 4.916687 5.560895 3.718850 4.923065 5.999948 19 H 4.873999 4.763709 2.437258 5.611479 5.932855 11 12 13 14 15 11 S 0.000000 12 O 1.409949 0.000000 13 O 1.408088 2.627743 0.000000 14 C 2.871207 3.319644 3.506547 0.000000 15 H 2.970825 3.073249 3.963119 1.080507 0.000000 16 H 3.219182 3.994364 3.615553 1.079862 1.801856 17 C 3.738088 3.012527 4.653904 2.941604 2.702725 18 H 3.460028 2.682806 4.608131 2.702185 2.091683 19 H 4.527985 3.573207 5.437814 4.022276 3.725369 16 17 18 19 16 H 0.000000 17 C 4.021307 0.000000 18 H 3.725203 1.081923 0.000000 19 H 5.102001 1.080806 1.800614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983288 0.6984263 0.6054366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8973778318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470997534E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186605 -0.000036855 0.000124938 2 6 -0.000299728 0.000017687 0.000163968 3 6 -0.000215272 0.000078677 0.000042430 4 6 -0.000094490 0.000087199 -0.000006572 5 6 0.000050910 0.000034319 -0.000099822 6 6 -0.000002470 -0.000009413 -0.000051309 7 1 -0.000016790 -0.000009337 0.000020584 8 1 -0.000032925 -0.000013479 0.000029709 9 1 0.000013385 0.000017601 -0.000022287 10 1 0.000011946 0.000003613 -0.000009015 11 16 0.000494958 -0.000282987 -0.000139102 12 8 0.000609587 -0.000207805 0.000068145 13 8 0.000104734 -0.000010840 -0.000165846 14 6 -0.000125749 0.000165647 0.000048067 15 1 -0.000020774 0.000014632 0.000007599 16 1 -0.000004550 0.000017702 0.000002585 17 6 -0.000238412 0.000115851 -0.000008918 18 1 -0.000021060 0.000013813 -0.000011540 19 1 -0.000026696 0.000003976 0.000006385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609587 RMS 0.000143958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017867567 at pt 287 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.17452 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919488 0.126326 -0.731310 2 6 0 -2.200920 1.207583 -0.372737 3 6 0 -0.999264 1.104294 0.471878 4 6 0 -0.636927 -0.246491 0.976884 5 6 0 -1.461953 -1.377493 0.519704 6 6 0 -2.532990 -1.204656 -0.278748 7 1 0 -3.801610 0.203207 -1.364561 8 1 0 -2.475038 2.209727 -0.703814 9 1 0 -1.160841 -2.367843 0.861777 10 1 0 -3.142356 -2.043187 -0.614021 11 16 0 2.215410 -0.367677 -0.428714 12 8 0 2.241986 1.038607 -0.523608 13 8 0 1.848799 -1.459574 -1.238462 14 6 0 0.400081 -0.458814 1.808090 15 1 0 1.014632 0.331916 2.213752 16 1 0 0.663874 -1.435261 2.186231 17 6 0 -0.267161 2.199258 0.738667 18 1 0 0.644388 2.188360 1.321368 19 1 0 -0.513926 3.183945 0.367744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468065 1.472420 0.000000 4 C 2.875240 2.526239 1.486923 0.000000 5 C 2.439449 2.832868 2.525002 1.472701 0.000000 6 C 1.457980 2.436801 2.871760 2.467741 1.347040 7 H 1.088603 2.134173 3.469526 3.962299 3.394563 8 H 2.130458 1.090433 2.186811 3.498057 3.923197 9 H 3.442622 3.922940 3.497694 2.188120 1.090173 10 H 2.184082 3.392938 3.959629 3.469333 2.133597 11 S 5.167473 4.689195 3.648547 3.182172 3.929659 12 O 5.245590 4.448677 3.391314 3.491575 4.543700 13 O 5.050628 4.925792 4.196444 3.543750 3.749528 14 C 4.220247 3.781282 2.487355 1.345871 2.443579 15 H 4.918634 4.218589 2.772448 2.142905 3.453310 16 H 4.877611 4.662617 3.486313 2.137237 2.701813 17 C 3.673244 2.440914 1.343911 2.484987 3.777383 18 H 4.600727 3.453649 2.144394 2.772893 4.218370 19 H 4.042732 2.701900 2.138070 3.486269 4.661390 6 7 8 9 10 6 C 0.000000 7 H 2.184139 0.000000 8 H 3.441227 2.494494 0.000000 9 H 2.129928 4.305873 5.013215 0.000000 10 H 1.089436 2.458498 4.305886 2.491944 0.000000 11 S 4.823932 6.116064 5.359010 4.130992 5.616700 12 O 5.281343 6.158746 4.863570 5.010232 6.204576 13 O 4.492895 5.891338 5.696067 3.780725 5.063808 14 C 3.676150 5.306429 4.658012 2.641283 4.574464 15 H 4.599917 6.001423 4.920991 3.721454 5.560393 16 H 4.043420 5.935761 5.611690 2.439974 4.764281 17 C 4.213756 4.571664 2.637343 4.655344 5.300458 18 H 4.916163 5.560750 3.719226 4.922302 5.999263 19 H 4.873847 4.763879 2.437888 5.611142 5.932572 11 12 13 14 15 11 S 0.000000 12 O 1.409733 0.000000 13 O 1.407954 2.628026 0.000000 14 C 2.882189 3.327417 3.518775 0.000000 15 H 2.985619 3.082036 3.977819 1.080504 0.000000 16 H 3.222567 3.994208 3.623970 1.079827 1.801862 17 C 3.757006 3.039124 4.666195 2.941807 2.702931 18 H 3.473359 2.697812 4.616357 2.702613 2.092800 19 H 4.549465 3.604446 5.452030 4.022400 3.725359 16 17 18 19 16 H 0.000000 17 C 4.021443 0.000000 18 H 3.725453 1.081934 0.000000 19 H 5.102076 1.080779 1.800633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979975 0.6943604 0.6017881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6065342257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126171596559E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179988 -0.000035482 0.000126678 2 6 -0.000278575 0.000016251 0.000157653 3 6 -0.000195055 0.000071128 0.000030639 4 6 -0.000083997 0.000077463 -0.000013652 5 6 0.000046622 0.000031699 -0.000098791 6 6 -0.000007440 -0.000003968 -0.000043929 7 1 -0.000015388 -0.000009191 0.000021685 8 1 -0.000029667 -0.000014641 0.000029239 9 1 0.000011814 0.000018617 -0.000022340 10 1 0.000010273 0.000004409 -0.000007894 11 16 0.000456247 -0.000255060 -0.000112549 12 8 0.000548587 -0.000193958 0.000081385 13 8 0.000100717 0.000000242 -0.000150665 14 6 -0.000112400 0.000148903 0.000035010 15 1 -0.000019302 0.000012553 0.000006167 16 1 -0.000003879 0.000016243 0.000001365 17 6 -0.000206202 0.000100010 -0.000029523 18 1 -0.000019393 0.000011894 -0.000014584 19 1 -0.000022973 0.000002890 0.000004104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548587 RMS 0.000131392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020615471 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.44022 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928597 0.125300 -0.725564 2 6 0 -2.214036 1.208632 -0.365279 3 6 0 -1.007895 1.107602 0.473298 4 6 0 -0.640556 -0.242683 0.976183 5 6 0 -1.459810 -1.376273 0.514932 6 6 0 -2.533399 -1.205720 -0.280547 7 1 0 -3.813825 0.200439 -1.354688 8 1 0 -2.494650 2.210817 -0.690694 9 1 0 -1.152323 -2.366510 0.851627 10 1 0 -3.138563 -2.046078 -0.618816 11 16 0 2.223442 -0.372653 -0.430378 12 8 0 2.261014 1.033502 -0.520446 13 8 0 1.852261 -1.459951 -1.244006 14 6 0 0.395017 -0.452027 1.809753 15 1 0 1.005986 0.340614 2.217091 16 1 0 0.661932 -1.427847 2.187224 17 6 0 -0.276547 2.203803 0.736769 18 1 0 0.638267 2.194211 1.314385 19 1 0 -0.527459 3.188311 0.368236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468052 1.472479 0.000000 4 C 2.875149 2.526198 1.486978 0.000000 5 C 2.439444 2.832907 2.524995 1.472737 0.000000 6 C 1.458025 2.436856 2.871743 2.467724 1.347022 7 H 1.088611 2.134176 3.469542 3.962191 3.394538 8 H 2.130471 1.090420 2.186870 3.497972 3.923219 9 H 3.442643 3.922975 3.497634 2.188163 1.090174 10 H 2.184116 3.392958 3.959565 3.469336 2.133597 11 S 5.184457 4.711253 3.667332 3.193398 3.932837 12 O 5.272473 4.481163 3.417424 3.505376 4.552314 13 O 5.063438 4.942495 4.209745 3.553184 3.751090 14 C 4.219898 3.780966 2.487311 1.345762 2.443598 15 H 4.917979 4.217894 2.772148 2.142706 3.453288 16 H 4.877345 4.662347 3.486311 2.137220 2.702037 17 C 3.673140 2.441052 1.343854 2.484978 3.777072 18 H 4.600467 3.453733 2.144294 2.772764 4.217749 19 H 4.042758 2.702168 2.138037 3.486275 4.661140 6 7 8 9 10 6 C 0.000000 7 H 2.184160 0.000000 8 H 3.441286 2.494541 0.000000 9 H 2.129934 4.305885 5.013234 0.000000 10 H 1.089427 2.458521 4.305920 2.491993 0.000000 11 S 4.831561 6.134441 5.385394 4.124898 5.620227 12 O 5.296987 6.188185 4.902183 5.009345 6.216826 13 O 4.497433 5.905394 5.716321 3.773731 5.063866 14 C 3.676007 5.306011 4.657590 2.641498 4.574400 15 H 4.599629 6.000653 4.920094 3.721735 5.560212 16 H 4.043435 5.935390 5.611265 2.440579 4.764434 17 C 4.213450 4.571651 2.637741 4.654883 5.300022 18 H 4.915568 5.560594 3.719649 4.921436 5.998480 19 H 4.873625 4.764037 2.438578 5.610718 5.932197 11 12 13 14 15 11 S 0.000000 12 O 1.409537 0.000000 13 O 1.407828 2.628293 0.000000 14 C 2.892685 3.334452 3.530569 0.000000 15 H 3.000007 3.090194 3.992168 1.080503 0.000000 16 H 3.225460 3.993342 3.631977 1.079794 1.801866 17 C 3.774957 3.064215 4.677434 2.942061 2.703280 18 H 3.485078 2.710564 4.622990 2.703171 2.094258 19 H 4.570088 3.634356 5.465229 4.022560 3.725466 16 17 18 19 16 H 0.000000 17 C 4.021623 0.000000 18 H 3.725817 1.081951 0.000000 19 H 5.102184 1.080754 1.800653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981908 0.6903343 0.5981501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3264774381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126812724119E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173725 -0.000034500 0.000128255 2 6 -0.000258396 0.000015237 0.000152425 3 6 -0.000176271 0.000064794 0.000019746 4 6 -0.000074703 0.000068339 -0.000019679 5 6 0.000041773 0.000029071 -0.000097881 6 6 -0.000011987 0.000001104 -0.000037157 7 1 -0.000013794 -0.000009133 0.000022866 8 1 -0.000026460 -0.000015826 0.000028944 9 1 0.000010183 0.000019664 -0.000022429 10 1 0.000008691 0.000005101 -0.000006922 11 16 0.000421199 -0.000229272 -0.000089465 12 8 0.000492516 -0.000180204 0.000093028 13 8 0.000097524 0.000010382 -0.000136669 14 6 -0.000101069 0.000133321 0.000024148 15 1 -0.000017990 0.000010633 0.000004911 16 1 -0.000003382 0.000014848 0.000000407 17 6 -0.000176318 0.000084539 -0.000048827 18 1 -0.000018296 0.000009985 -0.000017705 19 1 -0.000019496 0.000001917 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492516 RMS 0.000120144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023905212 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.70591 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938194 0.124356 -0.719224 2 6 0 -2.227400 1.209665 -0.357471 3 6 0 -1.016331 1.110770 0.474330 4 6 0 -0.644068 -0.239000 0.975112 5 6 0 -1.457652 -1.375070 0.509838 6 6 0 -2.534113 -1.206692 -0.282190 7 1 0 -3.826853 0.197822 -1.343706 8 1 0 -2.514614 2.211887 -0.676914 9 1 0 -1.143637 -2.365183 0.840820 10 1 0 -3.135205 -2.048778 -0.623379 11 16 0 2.231533 -0.377541 -0.431752 12 8 0 2.279626 1.028443 -0.516558 13 8 0 1.855903 -1.460019 -1.249551 14 6 0 0.390062 -0.445439 1.811028 15 1 0 0.997376 0.349066 2.220193 16 1 0 0.660070 -1.420652 2.187777 17 6 0 -0.285218 2.208039 0.733698 18 1 0 0.633237 2.199623 1.305571 19 1 0 -0.540177 3.192337 0.367463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875034 2.526134 1.487025 0.000000 5 C 2.439442 2.832948 2.524961 1.472772 0.000000 6 C 1.458071 2.436909 2.871692 2.467693 1.347006 7 H 1.088618 2.134182 3.469548 3.962052 3.394514 8 H 2.130492 1.090405 2.186932 3.497853 3.923240 9 H 3.442671 3.923008 3.497539 2.188209 1.090174 10 H 2.184150 3.392974 3.959462 3.469328 2.133599 11 S 5.201983 4.733585 3.685740 3.204301 3.935956 12 O 5.299443 4.513473 3.442669 3.518448 4.560440 13 O 5.076894 4.959474 4.222611 3.562284 3.752641 14 C 4.219494 3.780591 2.487266 1.345658 2.443636 15 H 4.917253 4.217128 2.771867 2.142518 3.453277 16 H 4.877009 4.662011 3.486305 2.137202 2.702278 17 C 3.673010 2.441203 1.343799 2.484965 3.776690 18 H 4.600179 3.453834 2.144210 2.772651 4.217042 19 H 4.042757 2.702451 2.138005 3.486274 4.660820 6 7 8 9 10 6 C 0.000000 7 H 2.184183 0.000000 8 H 3.441347 2.494602 0.000000 9 H 2.129947 4.305903 5.013249 0.000000 10 H 1.089417 2.458549 4.305957 2.492054 0.000000 11 S 4.839550 6.153596 5.412131 4.118487 5.624201 12 O 5.312517 6.217973 4.940748 5.007784 6.229053 13 O 4.502466 5.920389 5.736917 3.766459 5.064572 14 C 3.675849 5.305516 4.657078 2.641771 4.574335 15 H 4.599317 5.999786 4.919085 3.722063 5.560016 16 H 4.043429 5.934923 5.610741 2.441268 4.764583 17 C 4.213069 4.571625 2.638190 4.654323 5.299488 18 H 4.914883 5.560420 3.720129 4.920440 5.997576 19 H 4.873324 4.764185 2.439346 5.610193 5.931714 11 12 13 14 15 11 S 0.000000 12 O 1.409360 0.000000 13 O 1.407711 2.628547 0.000000 14 C 2.902704 3.340724 3.541921 0.000000 15 H 3.013954 3.097665 4.006118 1.080502 0.000000 16 H 3.227926 3.991798 3.639614 1.079761 1.801868 17 C 3.791772 3.087558 4.687464 2.942379 2.703793 18 H 3.494942 2.720738 4.627801 2.703882 2.096114 19 H 4.589679 3.662680 5.477257 4.022766 3.725704 16 17 18 19 16 H 0.000000 17 C 4.021855 0.000000 18 H 3.726312 1.081975 0.000000 19 H 5.102333 1.080729 1.800674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989340 0.6863552 0.5945348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0581936081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127401192335E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167894 -0.000033866 0.000129763 2 6 -0.000239122 0.000014654 0.000148267 3 6 -0.000158778 0.000059851 0.000009674 4 6 -0.000066507 0.000059833 -0.000024836 5 6 0.000036462 0.000026450 -0.000097198 6 6 -0.000016159 0.000005824 -0.000030858 7 1 -0.000012002 -0.000009153 0.000024157 8 1 -0.000023311 -0.000017005 0.000028815 9 1 0.000008500 0.000020728 -0.000022562 10 1 0.000007183 0.000005681 -0.000006071 11 16 0.000389615 -0.000205656 -0.000069294 12 8 0.000441222 -0.000166594 0.000103334 13 8 0.000095071 0.000019665 -0.000123886 14 6 -0.000091478 0.000118879 0.000015113 15 1 -0.000016815 0.000008879 0.000003803 16 1 -0.000003031 0.000013505 -0.000000333 17 6 -0.000148846 0.000069220 -0.000067013 18 1 -0.000017842 0.000008064 -0.000020932 19 1 -0.000016268 0.000001042 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441222 RMS 0.000110182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027831872 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97159 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948278 0.123509 -0.712262 2 6 0 -2.240970 1.210683 -0.349301 3 6 0 -1.024516 1.113769 0.474937 4 6 0 -0.647456 -0.235475 0.973664 5 6 0 -1.455515 -1.373897 0.504422 6 6 0 -2.535166 -1.207562 -0.283662 7 1 0 -3.840696 0.195390 -1.331555 8 1 0 -2.534858 2.212940 -0.662447 9 1 0 -1.134845 -2.363880 0.829352 10 1 0 -3.132347 -2.051262 -0.627689 11 16 0 2.239669 -0.382306 -0.432822 12 8 0 2.297716 1.023476 -0.511910 13 8 0 1.859742 -1.459753 -1.255078 14 6 0 0.385203 -0.439107 1.811926 15 1 0 0.988811 0.357206 2.223055 16 1 0 0.658239 -1.413731 2.187925 17 6 0 -0.293061 2.211907 0.729347 18 1 0 0.629432 2.204504 1.294755 19 1 0 -0.551934 3.195972 0.365306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467979 1.472590 0.000000 4 C 2.874891 2.526044 1.487065 0.000000 5 C 2.439444 2.832991 2.524898 1.472804 0.000000 6 C 1.458119 2.436959 2.871605 2.467645 1.346993 7 H 1.088624 2.134190 3.469540 3.961877 3.394491 8 H 2.130521 1.090389 2.186997 3.497697 3.923259 9 H 3.442704 3.923039 3.497402 2.188259 1.090171 10 H 2.184184 3.392984 3.959313 3.469308 2.133603 11 S 5.220032 4.756124 3.703670 3.214849 3.939044 12 O 5.326400 4.545454 3.466878 3.530712 4.568049 13 O 5.091014 4.976695 4.234962 3.571020 3.754216 14 C 4.219023 3.780144 2.487221 1.345560 2.443694 15 H 4.916439 4.216269 2.771603 2.142339 3.453281 16 H 4.876592 4.661596 3.486293 2.137184 2.702540 17 C 3.672849 2.441368 1.343748 2.484949 3.776226 18 H 4.599855 3.453955 2.144142 2.772551 4.216229 19 H 4.042727 2.702753 2.137971 3.486266 4.660420 6 7 8 9 10 6 C 0.000000 7 H 2.184208 0.000000 8 H 3.441411 2.494680 0.000000 9 H 2.129969 4.305927 5.013260 0.000000 10 H 1.089408 2.458583 4.305998 2.492130 0.000000 11 S 4.847922 6.173516 5.439130 4.111821 5.628672 12 O 5.327886 6.248012 4.979082 5.005561 6.241234 13 O 4.508045 5.936358 5.757811 3.758969 5.066010 14 C 3.675672 5.304930 4.656461 2.642111 4.574267 15 H 4.598972 5.998798 4.917938 3.722450 5.559802 16 H 4.043399 5.934343 5.610100 2.442059 4.764732 17 C 4.212599 4.571584 2.638701 4.653647 5.298840 18 H 4.914089 5.560224 3.720678 4.919289 5.996525 19 H 4.872933 4.764324 2.440208 5.609552 5.931107 11 12 13 14 15 11 S 0.000000 12 O 1.409201 0.000000 13 O 1.407601 2.628791 0.000000 14 C 2.912244 3.346201 3.552815 0.000000 15 H 3.027409 3.104380 4.019610 1.080502 0.000000 16 H 3.230027 3.989607 3.646915 1.079729 1.801868 17 C 3.807270 3.108893 4.696125 2.942770 2.704492 18 H 3.502709 2.728010 4.630560 2.704772 2.098428 19 H 4.608051 3.689140 5.487950 4.023025 3.726086 16 17 18 19 16 H 0.000000 17 C 4.022148 0.000000 18 H 3.726956 1.082005 0.000000 19 H 5.102530 1.080705 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002517 0.6824335 0.5909570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8028589244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127943703420E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162582 -0.000033506 0.000131304 2 6 -0.000220693 0.000014497 0.000145141 3 6 -0.000142451 0.000056482 0.000000357 4 6 -0.000059272 0.000051986 -0.000029282 5 6 0.000030716 0.000023842 -0.000096812 6 6 -0.000019962 0.000010183 -0.000024921 7 1 -0.000010008 -0.000009237 0.000025576 8 1 -0.000020213 -0.000018141 0.000028827 9 1 0.000006785 0.000021771 -0.000022733 10 1 0.000005743 0.000006132 -0.000005322 11 16 0.000361322 -0.000184190 -0.000051614 12 8 0.000394512 -0.000153244 0.000112563 13 8 0.000093294 0.000028184 -0.000112302 14 6 -0.000083379 0.000105550 0.000007558 15 1 -0.000015758 0.000007299 0.000002828 16 1 -0.000002788 0.000012201 -0.000000894 17 6 -0.000123881 0.000053837 -0.000084220 18 1 -0.000018090 0.000006097 -0.000024286 19 1 -0.000013295 0.000000257 -0.000001767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394512 RMS 0.000101482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032488465 at pt 287 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.23725 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958830 0.122774 -0.704654 2 6 0 -2.254683 1.211683 -0.340768 3 6 0 -1.032384 1.116565 0.475086 4 6 0 -0.650711 -0.232150 0.971833 5 6 0 -1.453434 -1.372771 0.498692 6 6 0 -2.536591 -1.208321 -0.284943 7 1 0 -3.855338 0.193174 -1.318193 8 1 0 -2.555281 2.213979 -0.647288 9 1 0 -1.126023 -2.362618 0.817234 10 1 0 -3.130058 -2.053502 -0.631719 11 16 0 2.247826 -0.386908 -0.433579 12 8 0 2.315164 1.018651 -0.506479 13 8 0 1.863794 -1.459129 -1.260566 14 6 0 0.380435 -0.433088 1.812453 15 1 0 0.980317 0.364960 2.225664 16 1 0 0.656393 -1.407146 2.187698 17 6 0 -0.299968 2.215346 0.723621 18 1 0 0.626973 2.208754 1.281793 19 1 0 -0.562585 3.199159 0.361657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467914 1.472643 0.000000 4 C 2.874716 2.525926 1.487099 0.000000 5 C 2.439450 2.833037 2.524804 1.472835 0.000000 6 C 1.458168 2.437008 2.871476 2.467578 1.346981 7 H 1.088629 2.134202 3.469519 3.961660 3.394466 8 H 2.130559 1.090371 2.187065 3.497497 3.923278 9 H 3.442745 3.923069 3.497220 2.188313 1.090166 10 H 2.184219 3.392988 3.959113 3.469274 2.133610 11 S 5.238561 4.778775 3.721006 3.225004 3.942129 12 O 5.353212 4.576922 3.489862 3.542079 4.575106 13 O 5.105796 4.994108 4.246709 3.579360 3.755855 14 C 4.218471 3.779613 2.487174 1.345467 2.443777 15 H 4.915516 4.215298 2.771353 2.142168 3.453301 16 H 4.876084 4.661091 3.486276 2.137163 2.702830 17 C 3.672653 2.441552 1.343698 2.484928 3.775668 18 H 4.599486 3.454098 2.144090 2.772465 4.215289 19 H 4.042667 2.703083 2.137937 3.486253 4.659929 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.441479 2.494777 0.000000 9 H 2.130000 4.305959 5.013266 0.000000 10 H 1.089398 2.458624 4.306042 2.492223 0.000000 11 S 4.856693 6.194163 5.466271 4.104975 5.633687 12 O 5.343034 6.278167 5.016958 5.002695 6.253339 13 O 4.514215 5.953310 5.778932 3.751339 5.068262 14 C 3.675472 5.304236 4.655718 2.642529 4.574197 15 H 4.598587 5.997665 4.916622 3.722905 5.559566 16 H 4.043344 5.933634 5.609326 2.442970 4.764882 17 C 4.212028 4.571525 2.639286 4.652836 5.298058 18 H 4.913166 5.560000 3.721306 4.917951 5.995301 19 H 4.872440 4.764458 2.441185 5.608776 5.930359 11 12 13 14 15 11 S 0.000000 12 O 1.409058 0.000000 13 O 1.407496 2.629026 0.000000 14 C 2.921291 3.350846 3.563223 0.000000 15 H 3.040306 3.110262 4.032571 1.080501 0.000000 16 H 3.231817 3.986803 3.653908 1.079699 1.801868 17 C 3.821269 3.127961 4.703258 2.943248 2.705400 18 H 3.508152 2.732078 4.631056 2.705866 2.101266 19 H 4.625007 3.713451 5.497142 4.023346 3.726627 16 17 18 19 16 H 0.000000 17 C 4.022511 0.000000 18 H 3.727768 1.082044 0.000000 19 H 5.102781 1.080682 1.800723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021647 0.6785828 0.5874344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5617997851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446833720E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157827 -0.000033283 0.000132914 2 6 -0.000203063 0.000014738 0.000142998 3 6 -0.000127135 0.000054800 -0.000008273 4 6 -0.000052904 0.000044838 -0.000033165 5 6 0.000024582 0.000021272 -0.000096755 6 6 -0.000023418 0.000014131 -0.000019219 7 1 -0.000007816 -0.000009356 0.000027119 8 1 -0.000017191 -0.000019181 0.000028944 9 1 0.000005058 0.000022735 -0.000022926 10 1 0.000004369 0.000006443 -0.000004659 11 16 0.000336180 -0.000164821 -0.000036047 12 8 0.000352164 -0.000140266 0.000120953 13 8 0.000092120 0.000036004 -0.000101913 14 6 -0.000076518 0.000093291 0.000001173 15 1 -0.000014792 0.000005905 0.000001965 16 1 -0.000002634 0.000010935 -0.000001312 17 6 -0.000101523 0.000038212 -0.000100555 18 1 -0.000019060 0.000004064 -0.000027756 19 1 -0.000010593 -0.000000462 -0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352164 RMS 0.000094021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037919259 at pt 382 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50290 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969813 0.122167 -0.696395 2 6 0 -2.268458 1.212665 -0.331887 3 6 0 -1.039871 1.119128 0.474745 4 6 0 -0.653822 -0.229061 0.969617 5 6 0 -1.451451 -1.371708 0.492670 6 6 0 -2.538419 -1.208958 -0.286011 7 1 0 -3.870730 0.191210 -1.303604 8 1 0 -2.575750 2.215009 -0.631460 9 1 0 -1.117258 -2.361416 0.804501 10 1 0 -3.128406 -2.055469 -0.635435 11 16 0 2.255974 -0.391307 -0.434014 12 8 0 2.331842 1.014020 -0.500255 13 8 0 1.868065 -1.458129 -1.265990 14 6 0 0.375759 -0.427444 1.812614 15 1 0 0.971929 0.372254 2.228001 16 1 0 0.654494 -1.400960 2.187125 17 6 0 -0.305843 2.218297 0.716453 18 1 0 0.625949 2.212279 1.266591 19 1 0 -0.571996 3.201848 0.356433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467828 1.472695 0.000000 4 C 2.874504 2.525775 1.487128 0.000000 5 C 2.439460 2.833087 2.524676 1.472866 0.000000 6 C 1.458221 2.437056 2.871303 2.467490 1.346972 7 H 1.088632 2.134216 3.469483 3.961396 3.394440 8 H 2.130608 1.090351 2.187137 3.497247 3.923297 9 H 3.442795 3.923098 3.496987 2.188372 1.090158 10 H 2.184255 3.392986 3.958857 3.469226 2.133619 11 S 5.257504 4.801421 3.737627 3.234720 3.945241 12 O 5.379724 4.607665 3.511428 3.552459 4.581584 13 O 5.121215 5.011638 4.257759 3.587264 3.757597 14 C 4.217826 3.778985 2.487125 1.345376 2.443887 15 H 4.914465 4.214194 2.771113 2.142003 3.453339 16 H 4.875470 4.660484 3.486254 2.137139 2.703154 17 C 3.672416 2.441756 1.343649 2.484903 3.775001 18 H 4.599064 3.454266 2.144051 2.772390 4.214203 19 H 4.042575 2.703445 2.137902 3.486234 4.659337 6 7 8 9 10 6 C 0.000000 7 H 2.184266 0.000000 8 H 3.441552 2.494897 0.000000 9 H 2.130042 4.305998 5.013268 0.000000 10 H 1.089387 2.458671 4.306092 2.492336 0.000000 11 S 4.865867 6.215465 5.493398 4.098041 5.639287 12 O 5.357890 6.308271 5.054112 4.999225 6.265330 13 O 4.521012 5.971222 5.800178 3.743663 5.071404 14 C 3.675245 5.303415 4.654832 2.643036 4.574121 15 H 4.598156 5.996362 4.915109 3.723440 5.559304 16 H 4.043262 5.932777 5.608399 2.444019 4.765036 17 C 4.211343 4.571447 2.639955 4.651872 5.297126 18 H 4.912093 5.559742 3.722027 4.916399 5.993877 19 H 4.871834 4.764588 2.442297 5.607850 5.929454 11 12 13 14 15 11 S 0.000000 12 O 1.408932 0.000000 13 O 1.407397 2.629251 0.000000 14 C 2.929821 3.354615 3.573107 0.000000 15 H 3.052559 3.115222 4.044915 1.080501 0.000000 16 H 3.233343 3.983421 3.660605 1.079669 1.801867 17 C 3.833603 3.144526 4.708722 2.943823 2.706538 18 H 3.511082 2.732699 4.629116 2.707189 2.104686 19 H 4.640365 3.735343 5.504684 4.023737 3.727341 16 17 18 19 16 H 0.000000 17 C 4.022952 0.000000 18 H 3.728766 1.082092 0.000000 19 H 5.103093 1.080660 1.800752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046858 0.6748193 0.5839870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3363994692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916970432E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153619 -0.000033050 0.000134614 2 6 -0.000186250 0.000015322 0.000141699 3 6 -0.000112687 0.000054835 -0.000016237 4 6 -0.000047298 0.000038411 -0.000036618 5 6 0.000018111 0.000018757 -0.000097002 6 6 -0.000026555 0.000017632 -0.000013673 7 1 -0.000005467 -0.000009478 0.000028757 8 1 -0.000014277 -0.000020054 0.000029123 9 1 0.000003355 0.000023548 -0.000023114 10 1 0.000003061 0.000006602 -0.000004051 11 16 0.000314039 -0.000147436 -0.000022275 12 8 0.000313913 -0.000127794 0.000128718 13 8 0.000091495 0.000043171 -0.000092703 14 6 -0.000070658 0.000082061 -0.000004330 15 1 -0.000013890 0.000004707 0.000001201 16 1 -0.000002540 0.000009702 -0.000001624 17 6 -0.000081851 0.000022242 -0.000116077 18 1 -0.000020710 0.000001958 -0.000031295 19 1 -0.000008173 -0.000001135 -0.000005111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314039 RMS 0.000087766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044283570 at pt 50 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.76853 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981173 0.121704 -0.687496 2 6 0 -2.282201 1.213629 -0.322689 3 6 0 -1.046914 1.121431 0.473895 4 6 0 -0.656777 -0.226247 0.967024 5 6 0 -1.449609 -1.370723 0.486389 6 6 0 -2.540672 -1.209465 -0.286844 7 1 0 -3.886792 0.189529 -1.287810 8 1 0 -2.596110 2.216035 -0.615021 9 1 0 -1.108650 -2.360293 0.791217 10 1 0 -3.127457 -2.057139 -0.638795 11 16 0 2.264076 -0.395465 -0.434122 12 8 0 2.347624 1.009634 -0.493246 13 8 0 1.872555 -1.456741 -1.271326 14 6 0 0.371187 -0.422231 1.812410 15 1 0 0.963698 0.379018 2.230036 16 1 0 0.652518 -1.395234 2.186230 17 6 0 -0.310617 2.220707 0.707812 18 1 0 0.626401 2.214996 1.249121 19 1 0 -0.580064 3.203994 0.349591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467720 1.472745 0.000000 4 C 2.874252 2.525589 1.487151 0.000000 5 C 2.439474 2.833142 2.524511 1.472895 0.000000 6 C 1.458278 2.437104 2.871082 2.467380 1.346964 7 H 1.088634 2.134233 3.469431 3.961079 3.394412 8 H 2.130668 1.090328 2.187213 3.496944 3.923315 9 H 3.442853 3.923126 3.496699 2.188436 1.090147 10 H 2.184291 3.392979 3.958541 3.469162 2.133631 11 S 5.276770 4.823923 3.753416 3.243952 3.948409 12 O 5.405759 4.637454 3.531395 3.561771 4.587458 13 O 5.137219 5.029193 4.268029 3.594697 3.759487 14 C 4.217074 3.778247 2.487072 1.345287 2.444027 15 H 4.913269 4.212937 2.770879 2.141841 3.453397 16 H 4.874742 4.659765 3.486225 2.137112 2.703515 17 C 3.672134 2.441983 1.343599 2.484874 3.774215 18 H 4.598581 3.454459 2.144025 2.772325 4.212951 19 H 4.042449 2.703847 2.137866 3.486210 4.658634 6 7 8 9 10 6 C 0.000000 7 H 2.184298 0.000000 8 H 3.441631 2.495041 0.000000 9 H 2.130095 4.306044 5.013264 0.000000 10 H 1.089375 2.458725 4.306148 2.492471 0.000000 11 S 4.875438 6.237322 5.520333 4.091123 5.645501 12 O 5.372377 6.338127 5.090259 4.995206 6.277165 13 O 4.528457 5.990038 5.821425 3.736051 5.075500 14 C 3.674987 5.302453 4.653785 2.643641 4.574040 15 H 4.597670 5.994865 4.913371 3.724064 5.559011 16 H 4.043150 5.931759 5.607303 2.445223 4.765196 17 C 4.210530 4.571348 2.640718 4.650738 5.296027 18 H 4.910852 5.559446 3.722849 4.914605 5.992229 19 H 4.871104 4.764718 2.443560 5.606757 5.928376 11 12 13 14 15 11 S 0.000000 12 O 1.408822 0.000000 13 O 1.407304 2.629469 0.000000 14 C 2.937797 3.357467 3.582422 0.000000 15 H 3.064074 3.119165 4.056547 1.080500 0.000000 16 H 3.234641 3.979493 3.667011 1.079641 1.801867 17 C 3.844140 3.158398 4.712414 2.944505 2.707926 18 H 3.511380 2.729715 4.624630 2.708762 2.108739 19 H 4.653971 3.754590 5.510460 4.024205 3.728239 16 17 18 19 16 H 0.000000 17 C 4.023478 0.000000 18 H 3.729962 1.082151 0.000000 19 H 5.103470 1.080638 1.800786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078170 0.6711604 0.5806354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1279528761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360200270E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149953 -0.000032610 0.000136411 2 6 -0.000170284 0.000016145 0.000141073 3 6 -0.000099004 0.000056432 -0.000023568 4 6 -0.000042399 0.000032716 -0.000039754 5 6 0.000011398 0.000016340 -0.000097483 6 6 -0.000029419 0.000020617 -0.000008214 7 1 -0.000003020 -0.000009558 0.000030433 8 1 -0.000011516 -0.000020686 0.000029295 9 1 0.000001711 0.000024128 -0.000023261 10 1 0.000001823 0.000006608 -0.000003480 11 16 0.000294754 -0.000131857 -0.000010037 12 8 0.000279461 -0.000116016 0.000136028 13 8 0.000091353 0.000049747 -0.000084624 14 6 -0.000065549 0.000071788 -0.000009221 15 1 -0.000013013 0.000003709 0.000000514 16 1 -0.000002493 0.000008511 -0.000001860 17 6 -0.000064883 0.000005983 -0.000130783 18 1 -0.000022931 -0.000000209 -0.000034805 19 1 -0.000006036 -0.000001790 -0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294754 RMS 0.000082672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051091060 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.03415 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992835 0.121396 -0.677992 2 6 0 -2.295804 1.214573 -0.313224 3 6 0 -1.053460 1.123452 0.472526 4 6 0 -0.659564 -0.223735 0.964065 5 6 0 -1.447953 -1.369829 0.479899 6 6 0 -2.543363 -1.209835 -0.287418 7 1 0 -3.903416 0.188156 -1.270873 8 1 0 -2.616189 2.217060 -0.598059 9 1 0 -1.100308 -2.359263 0.777472 10 1 0 -3.127262 -2.058491 -0.641756 11 16 0 2.272098 -0.399350 -0.433906 12 8 0 2.362395 1.005535 -0.485476 13 8 0 1.877259 -1.454962 -1.276548 14 6 0 0.366741 -0.417497 1.811836 15 1 0 0.955688 0.385194 2.231727 16 1 0 0.650454 -1.390019 2.185027 17 6 0 -0.314257 2.222537 0.697716 18 1 0 0.628315 2.216841 1.229434 19 1 0 -0.586724 3.205567 0.341136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467586 1.472794 0.000000 4 C 2.873955 2.525366 1.487171 0.000000 5 C 2.439493 2.833201 2.524308 1.472924 0.000000 6 C 1.458338 2.437151 2.870811 2.467245 1.346958 7 H 1.088634 2.134254 3.469361 3.960704 3.394381 8 H 2.130741 1.090302 2.187293 3.496583 3.923333 9 H 3.442921 3.923153 3.496354 2.188504 1.090131 10 H 2.184329 3.392964 3.958161 3.469081 2.133646 11 S 5.296251 4.846136 3.768273 3.252661 3.951664 12 O 5.431138 4.666068 3.549612 3.569946 4.592718 13 O 5.153735 5.046668 4.277452 3.601630 3.761567 14 C 4.216207 3.777390 2.487016 1.345200 2.444199 15 H 4.911913 4.211513 2.770648 2.141682 3.453477 16 H 4.873891 4.658926 3.486191 2.137082 2.703920 17 C 3.671804 2.442236 1.343548 2.484840 3.773302 18 H 4.598031 3.454679 2.144010 2.772268 4.211520 19 H 4.042289 2.704292 2.137828 3.486181 4.657813 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441717 2.495212 0.000000 9 H 2.130160 4.306098 5.013254 0.000000 10 H 1.089363 2.458786 4.306210 2.492632 0.000000 11 S 4.885387 6.259605 5.546882 4.084338 5.652348 12 O 5.386423 6.367523 5.125112 4.990714 6.288801 13 O 4.536558 6.009665 5.842531 3.728627 5.080594 14 C 3.674694 5.301336 4.652565 2.644352 4.573952 15 H 4.597126 5.993157 4.911388 3.724785 5.558685 16 H 4.043009 5.930567 5.606028 2.446592 4.765365 17 C 4.209582 4.571226 2.641581 4.649423 5.294751 18 H 4.909429 5.559108 3.723780 4.912549 5.990341 19 H 4.870245 4.764849 2.444987 5.605487 5.927117 11 12 13 14 15 11 S 0.000000 12 O 1.408729 0.000000 13 O 1.407216 2.629676 0.000000 14 C 2.945178 3.359360 3.591116 0.000000 15 H 3.074743 3.121993 4.067365 1.080499 0.000000 16 H 3.235733 3.975049 3.673114 1.079613 1.801869 17 C 3.852804 3.169465 4.714283 2.945302 2.709572 18 H 3.509014 2.723089 4.617569 2.710599 2.113456 19 H 4.665724 3.771039 5.514403 4.024754 3.729326 16 17 18 19 16 H 0.000000 17 C 4.024094 0.000000 18 H 3.731366 1.082220 0.000000 19 H 5.103916 1.080617 1.800825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115472 0.6676228 0.5773991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9374938930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782158882E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146760 -0.000031776 0.000138258 2 6 -0.000155248 0.000017081 0.000140855 3 6 -0.000086050 0.000059260 -0.000030290 4 6 -0.000038135 0.000027747 -0.000042688 5 6 0.000004517 0.000014050 -0.000098071 6 6 -0.000032073 0.000023030 -0.000002777 7 1 -0.000000568 -0.000009553 0.000032072 8 1 -0.000008969 -0.000021013 0.000029398 9 1 0.000000168 0.000024401 -0.000023325 10 1 0.000000664 0.000006468 -0.000002923 11 16 0.000278142 -0.000117861 0.000000939 12 8 0.000248512 -0.000105063 0.000142977 13 8 0.000091626 0.000055727 -0.000077650 14 6 -0.000060960 0.000062390 -0.000013736 15 1 -0.000012134 0.000002913 -0.000000106 16 1 -0.000002469 0.000007372 -0.000002057 17 6 -0.000050545 -0.000010338 -0.000144603 18 1 -0.000025529 -0.000002393 -0.000038146 19 1 -0.000004190 -0.000002441 -0.000008128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278142 RMS 0.000078661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058116432 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.29977 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004716 0.121253 -0.667934 2 6 0 -2.309161 1.215500 -0.303554 3 6 0 -1.059473 1.125178 0.470645 4 6 0 -0.662177 -0.221547 0.960761 5 6 0 -1.446524 -1.369035 0.473256 6 6 0 -2.546497 -1.210064 -0.287711 7 1 0 -3.920471 0.187110 -1.252891 8 1 0 -2.635814 2.218090 -0.580693 9 1 0 -1.092338 -2.358339 0.763383 10 1 0 -3.127860 -2.059513 -0.644273 11 16 0 2.280005 -0.402941 -0.433376 12 8 0 2.376072 1.001754 -0.476994 13 8 0 1.882163 -1.452802 -1.281633 14 6 0 0.362451 -0.413275 1.810884 15 1 0 0.947973 0.390741 2.233020 16 1 0 0.648313 -1.385351 2.183523 17 6 0 -0.316777 2.223768 0.686233 18 1 0 0.631614 2.217780 1.207667 19 1 0 -0.591970 3.206551 0.331132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467428 1.472842 0.000000 4 C 2.873612 2.525105 1.487187 0.000000 5 C 2.439515 2.833267 2.524068 1.472953 0.000000 6 C 1.458403 2.437200 2.870488 2.467086 1.346953 7 H 1.088632 2.134279 3.469273 3.960269 3.394345 8 H 2.130827 1.090273 2.187377 3.496162 3.923351 9 H 3.442998 3.923179 3.495950 2.188578 1.090111 10 H 2.184368 3.392944 3.957717 3.468983 2.133664 11 S 5.315832 4.867920 3.782131 3.260821 3.955040 12 O 5.455697 4.693312 3.565981 3.576949 4.597375 13 O 5.170674 5.063958 4.285987 3.608045 3.763883 14 C 4.215219 3.776410 2.486955 1.345114 2.444405 15 H 4.910388 4.209912 2.770415 2.141524 3.453578 16 H 4.872913 4.657964 3.486150 2.137047 2.704371 17 C 3.671424 2.442515 1.343494 2.484800 3.772257 18 H 4.597412 3.454926 2.144004 2.772214 4.209900 19 H 4.042096 2.704784 2.137787 3.486146 4.656871 6 7 8 9 10 6 C 0.000000 7 H 2.184369 0.000000 8 H 3.441810 2.495410 0.000000 9 H 2.130238 4.306159 5.013238 0.000000 10 H 1.089349 2.458853 4.306279 2.492819 0.000000 11 S 4.895691 6.282170 5.572861 4.077806 5.659833 12 O 5.399968 6.396258 5.158413 4.985842 6.300207 13 O 4.545309 6.029983 5.863351 3.721524 5.086714 14 C 3.674365 5.300056 4.651163 2.645173 4.573857 15 H 4.596519 5.991226 4.909146 3.725606 5.558325 16 H 4.042838 5.929195 5.604567 2.448135 4.765544 17 C 4.208495 4.571082 2.642550 4.647919 5.293291 18 H 4.907816 5.558726 3.724824 4.910219 5.988202 19 H 4.869254 4.764984 2.446585 5.604034 5.925671 11 12 13 14 15 11 S 0.000000 12 O 1.408652 0.000000 13 O 1.407134 2.629873 0.000000 14 C 2.951918 3.360262 3.599139 0.000000 15 H 3.084462 3.123616 4.077272 1.080499 0.000000 16 H 3.236620 3.970110 3.678892 1.079587 1.801874 17 C 3.859585 3.177712 4.714340 2.946216 2.711481 18 H 3.504054 2.712920 4.607999 2.712705 2.118844 19 H 4.675590 3.784636 5.516512 4.025385 3.730601 16 17 18 19 16 H 0.000000 17 C 4.024800 0.000000 18 H 3.732978 1.082300 0.000000 19 H 5.104431 1.080597 1.800872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158519 0.6642198 0.5742935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7656027642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -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) = -0.130187859185E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143946 -0.000030415 0.000140084 2 6 -0.000141249 0.000017991 0.000140752 3 6 -0.000073852 0.000062827 -0.000036441 4 6 -0.000034467 0.000023453 -0.000045507 5 6 -0.000002423 0.000011921 -0.000098599 6 6 -0.000034598 0.000024846 0.000002651 7 1 0.000001785 -0.000009428 0.000033591 8 1 -0.000006694 -0.000020993 0.000029377 9 1 -0.000001239 0.000024318 -0.000023269 10 1 -0.000000411 0.000006205 -0.000002351 11 16 0.000263968 -0.000105191 0.000010812 12 8 0.000220771 -0.000095156 0.000149582 13 8 0.000092274 0.000061176 -0.000071655 14 6 -0.000056664 0.000053778 -0.000018085 15 1 -0.000011224 0.000002312 -0.000000672 16 1 -0.000002448 0.000006296 -0.000002248 17 6 -0.000038693 -0.000026316 -0.000157372 18 1 -0.000028268 -0.000004523 -0.000041149 19 1 -0.000002622 -0.000003101 -0.000009500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263968 RMS 0.000075619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064831151 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56540 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016730 0.121278 -0.657389 2 6 0 -2.322179 1.216412 -0.293753 3 6 0 -1.064938 1.126608 0.468273 4 6 0 -0.664612 -0.219690 0.957135 5 6 0 -1.445363 -1.368345 0.466527 6 6 0 -2.550073 -1.210151 -0.287705 7 1 0 -3.937816 0.186398 -1.233991 8 1 0 -2.654828 2.219129 -0.563061 9 1 0 -1.084839 -2.357526 0.749077 10 1 0 -3.129276 -2.060201 -0.646300 11 16 0 2.287771 -0.406226 -0.432547 12 8 0 2.388611 0.998307 -0.467860 13 8 0 1.887255 -1.450278 -1.286567 14 6 0 0.358352 -0.409582 1.809537 15 1 0 0.940631 0.395642 2.233852 16 1 0 0.646117 -1.381246 2.181710 17 6 0 -0.318236 2.224400 0.673480 18 1 0 0.636158 2.217810 1.184032 19 1 0 -0.595853 3.206952 0.319693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524805 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437248 2.870116 2.466901 1.346950 7 H 1.088627 2.134306 3.469167 3.959774 3.394306 8 H 2.130926 1.090240 2.187465 3.495682 3.923369 9 H 3.443083 3.923205 3.495488 2.188657 1.090088 10 H 2.184408 3.392917 3.957210 3.468869 2.133685 11 S 5.335405 4.889157 3.794959 3.268421 3.958573 12 O 5.479308 4.719049 3.580476 3.582777 4.601464 13 O 5.187940 5.080969 4.293629 3.613941 3.766483 14 C 4.214109 3.775305 2.486890 1.345029 2.444645 15 H 4.908692 4.208132 2.770178 2.141365 3.453701 16 H 4.871809 4.656880 3.486103 2.137009 2.704868 17 C 3.670995 2.442819 1.343437 2.484756 3.771082 18 H 4.596723 3.455199 2.144006 2.772163 4.208093 19 H 4.041871 2.705322 2.137744 3.486106 4.655811 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.441911 2.495636 0.000000 9 H 2.130328 4.306226 5.013217 0.000000 10 H 1.089335 2.458927 4.306354 2.493031 0.000000 11 S 4.906323 6.304875 5.598108 4.071647 5.667956 12 O 5.412979 6.424160 5.189966 4.980703 6.311369 13 O 4.554697 6.050862 5.883751 3.714874 5.093872 14 C 3.673999 5.298614 4.649580 2.646103 4.573754 15 H 4.595849 5.989070 4.906644 3.726529 5.557930 16 H 4.042637 5.927645 5.602920 2.449851 4.765734 17 C 4.207269 4.570915 2.643620 4.646229 5.291651 18 H 4.906015 5.558300 3.725980 4.907617 5.985815 19 H 4.868132 4.765124 2.448353 5.602401 5.924042 11 12 13 14 15 11 S 0.000000 12 O 1.408591 0.000000 13 O 1.407057 2.630058 0.000000 14 C 2.957974 3.360154 3.606446 0.000000 15 H 3.093131 3.123955 4.086180 1.080499 0.000000 16 H 3.237288 3.964692 3.684310 1.079562 1.801885 17 C 3.864552 3.183234 4.712667 2.947246 2.713643 18 H 3.496672 2.699449 4.596082 2.715073 2.124881 19 H 4.683611 3.795442 5.516855 4.026098 3.732057 16 17 18 19 16 H 0.000000 17 C 4.025596 0.000000 18 H 3.734791 1.082392 0.000000 19 H 5.105014 1.080577 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206953 0.6609592 0.5713283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6122723809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\DA-endo\IRC endo.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581518708E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141413 -0.000028443 0.000141819 2 6 -0.000128379 0.000018733 0.000140451 3 6 -0.000062540 0.000066530 -0.000042059 4 6 -0.000031363 0.000019758 -0.000048279 5 6 -0.000009337 0.000009994 -0.000098889 6 6 -0.000037067 0.000026074 0.000008086 7 1 0.000003950 -0.000009163 0.000034900 8 1 -0.000004718 -0.000020621 0.000029170 9 1 -0.000002486 0.000023866 -0.000023070 10 1 -0.000001393 0.000005848 -0.000001753 11 16 0.000251982 -0.000093604 0.000019736 12 8 0.000195993 -0.000086424 0.000155764 13 8 0.000093234 0.000066099 -0.000066533 14 6 -0.000052455 0.000045862 -0.000022442 15 1 -0.000010267 0.000001877 -0.000001203 16 1 -0.000002420 0.000005304 -0.000002453 17 6 -0.000029115 -0.000041419 -0.000168853 18 1 -0.000030882 -0.000006515 -0.000043636 19 1 -0.000001324 -0.000003755 -0.000010754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251982 RMS 0.000073393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070757325 at pt 101 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83104 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83104 2 -0.00761 -9.56540 3 -0.00757 -9.29977 4 -0.00753 -9.03415 5 -0.00748 -8.76853 6 -0.00744 -8.50290 7 -0.00739 -8.23725 8 -0.00733 -7.97159 9 -0.00727 -7.70591 10 -0.00721 -7.44022 11 -0.00714 -7.17452 12 -0.00706 -6.90881 13 -0.00698 -6.64309 14 -0.00689 -6.37737 15 -0.00678 -6.11164 16 -0.00667 -5.84591 17 -0.00655 -5.58018 18 -0.00642 -5.31445 19 -0.00627 -5.04872 20 -0.00611 -4.78299 21 -0.00593 -4.51726 22 -0.00574 -4.25153 23 -0.00553 -3.98581 24 -0.00529 -3.72008 25 -0.00503 -3.45435 26 -0.00474 -3.18862 27 -0.00442 -2.92289 28 -0.00407 -2.65716 29 -0.00369 -2.39143 30 -0.00327 -2.12570 31 -0.00282 -1.85997 32 -0.00234 -1.59424 33 -0.00185 -1.32851 34 -0.00135 -1.06279 35 -0.00087 -0.79707 36 -0.00044 -0.53137 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26570 40 -0.00080 0.53133 41 -0.00206 0.79701 42 -0.00415 1.06272 43 -0.00721 1.32844 44 -0.01126 1.59417 45 -0.01621 1.85991 46 -0.02185 2.12565 47 -0.02792 2.39139 48 -0.03412 2.65713 49 -0.04014 2.92285 50 -0.04570 3.18853 51 -0.05053 3.45407 52 -0.05443 3.71925 53 -0.05740 3.98378 54 -0.05962 4.24812 55 -0.06130 4.51262 56 -0.06262 4.77717 57 -0.06369 5.04210 58 -0.06461 5.30740 59 -0.06542 5.57287 60 -0.06613 5.83841 61 -0.06676 6.10397 62 -0.06732 6.36955 63 -0.06783 6.63514 64 -0.06828 6.90075 65 -0.06869 7.16639 66 -0.06907 7.43205 67 -0.06941 7.69774 68 -0.06971 7.96344 69 -0.06999 8.22916 70 -0.07024 8.49488 71 -0.07047 8.76062 72 -0.07067 9.02636 73 -0.07085 9.29211 74 -0.07101 9.55787 75 -0.07115 9.82362 76 -0.07127 10.08938 77 -0.07138 10.35513 78 -0.07147 10.62088 79 -0.07155 10.88662 80 -0.07161 11.15235 81 -0.07167 11.41809 82 -0.07172 11.68382 83 -0.07176 11.94956 84 -0.07180 12.21530 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016730 0.121278 -0.657389 2 6 0 -2.322179 1.216412 -0.293753 3 6 0 -1.064938 1.126608 0.468273 4 6 0 -0.664612 -0.219690 0.957135 5 6 0 -1.445363 -1.368345 0.466527 6 6 0 -2.550073 -1.210151 -0.287705 7 1 0 -3.937816 0.186398 -1.233991 8 1 0 -2.654828 2.219129 -0.563061 9 1 0 -1.084839 -2.357526 0.749077 10 1 0 -3.129276 -2.060201 -0.646300 11 16 0 2.287771 -0.406226 -0.432547 12 8 0 2.388611 0.998307 -0.467860 13 8 0 1.887255 -1.450278 -1.286567 14 6 0 0.358352 -0.409582 1.809537 15 1 0 0.940631 0.395642 2.233852 16 1 0 0.646117 -1.381246 2.181710 17 6 0 -0.318236 2.224400 0.673480 18 1 0 0.636158 2.217810 1.184032 19 1 0 -0.595853 3.206952 0.319693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524805 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437248 2.870116 2.466901 1.346950 7 H 1.088627 2.134306 3.469167 3.959774 3.394306 8 H 2.130926 1.090240 2.187465 3.495682 3.923369 9 H 3.443083 3.923205 3.495488 2.188657 1.090088 10 H 2.184408 3.392917 3.957210 3.468869 2.133685 11 S 5.335405 4.889157 3.794959 3.268421 3.958573 12 O 5.479308 4.719049 3.580476 3.582777 4.601464 13 O 5.187940 5.080969 4.293629 3.613941 3.766483 14 C 4.214109 3.775305 2.486890 1.345029 2.444645 15 H 4.908692 4.208132 2.770178 2.141365 3.453701 16 H 4.871809 4.656880 3.486103 2.137009 2.704868 17 C 3.670995 2.442819 1.343437 2.484756 3.771082 18 H 4.596723 3.455199 2.144006 2.772163 4.208093 19 H 4.041871 2.705322 2.137744 3.486106 4.655811 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.441911 2.495636 0.000000 9 H 2.130328 4.306226 5.013217 0.000000 10 H 1.089335 2.458927 4.306354 2.493031 0.000000 11 S 4.906323 6.304875 5.598108 4.071647 5.667956 12 O 5.412979 6.424160 5.189966 4.980703 6.311369 13 O 4.554697 6.050862 5.883751 3.714874 5.093872 14 C 3.673999 5.298614 4.649580 2.646103 4.573754 15 H 4.595849 5.989070 4.906644 3.726529 5.557930 16 H 4.042637 5.927645 5.602920 2.449851 4.765734 17 C 4.207269 4.570915 2.643620 4.646229 5.291651 18 H 4.906015 5.558300 3.725980 4.907617 5.985815 19 H 4.868132 4.765124 2.448353 5.602401 5.924042 11 12 13 14 15 11 S 0.000000 12 O 1.408591 0.000000 13 O 1.407057 2.630058 0.000000 14 C 2.957974 3.360154 3.606446 0.000000 15 H 3.093131 3.123955 4.086180 1.080499 0.000000 16 H 3.237288 3.964692 3.684310 1.079562 1.801885 17 C 3.864552 3.183234 4.712667 2.947246 2.713643 18 H 3.496672 2.699449 4.596082 2.715073 2.124881 19 H 4.683611 3.795442 5.516855 4.026098 3.732057 16 17 18 19 16 H 0.000000 17 C 4.025596 0.000000 18 H 3.734791 1.082392 0.000000 19 H 5.105014 1.080577 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206953 0.6609592 0.5713283 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155993 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148144 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984100 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110233 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843950 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853629 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855093 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582264 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.571777 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428344 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834480 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.317289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834801 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.155993 2 C -0.148144 3 C 0.015900 4 C 0.098521 5 C -0.194934 6 C -0.110233 7 H 0.149115 8 H 0.150431 9 H 0.156050 10 H 0.146371 11 S 1.144907 12 O -0.582264 13 O -0.571777 14 C -0.428344 15 H 0.165520 16 H 0.160889 17 C -0.317289 18 H 0.165199 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006878 2 C 0.002287 3 C 0.015900 4 C 0.098521 5 C -0.038884 6 C 0.036137 11 S 1.144907 12 O -0.582264 13 O -0.571777 14 C -0.101936 17 C 0.003986 APT charges: 1 1 C -0.155993 2 C -0.148144 3 C 0.015900 4 C 0.098521 5 C -0.194934 6 C -0.110233 7 H 0.149115 8 H 0.150431 9 H 0.156050 10 H 0.146371 11 S 1.144907 12 O -0.582264 13 O -0.571777 14 C -0.428344 15 H 0.165520 16 H 0.160889 17 C -0.317289 18 H 0.165199 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006878 2 C 0.002287 3 C 0.015900 4 C 0.098521 5 C -0.038884 6 C 0.036137 11 S 1.144907 12 O -0.582264 13 O -0.571777 14 C -0.101936 17 C 0.003986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.2631 Z= 1.4871 Tot= 1.5156 N-N= 3.286122723809D+02 E-N=-5.858648232329D+02 KE=-3.419244088129D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 17.849 120.054 34.989 10.031 44.918 This type of calculation cannot be archived. THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:26:40 2018.