Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6068. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Alt DA-endo\IRC-alt-da-endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,2)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=2/1,23; 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=1,102=2/23(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=1,102=2/23(-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 0.12141 -1.59876 1.18605 C -0.67975 -1.55406 0.05285 C -1.56001 -0.37644 -0.17971 C -1.05178 0.91379 0.35978 C 0.20515 0.82179 1.13156 C 0.5718 -0.37586 1.72974 H 0.51514 -2.53917 1.5586 H -0.88462 -2.45335 -0.53089 H 0.62277 1.76237 1.49589 H 1.30582 -0.38784 2.53812 S 1.39798 0.37208 -0.78894 O 0.65245 -0.83854 -1.16829 O 2.75914 0.48624 -0.36683 C -1.67635 2.08662 0.17614 H -2.59746 2.19411 -0.37603 H -1.31492 3.02147 0.57649 C -2.73083 -0.51394 -0.81652 H -3.4177 0.30357 -0.9863 H -3.08738 -1.45485 -1.21119 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 0.121412 -1.598761 1.186048 2 6 0 -0.679747 -1.554058 0.052846 3 6 0 -1.560009 -0.376443 -0.179709 4 6 0 -1.051780 0.913789 0.359777 5 6 0 0.205152 0.821792 1.131560 6 6 0 0.571804 -0.375857 1.729741 7 1 0 0.515136 -2.539170 1.558598 8 1 0 -0.884623 -2.453353 -0.530894 9 1 0 0.622771 1.762372 1.495891 10 1 0 1.305817 -0.387843 2.538116 11 16 0 1.397978 0.372077 -0.788944 12 8 0 0.652451 -0.838536 -1.168286 13 8 0 2.759144 0.486239 -0.366825 14 6 0 -1.676346 2.086620 0.176139 15 1 0 -2.597456 2.194107 -0.376031 16 1 0 -1.314916 3.021471 0.576489 17 6 0 -2.730832 -0.513942 -0.816515 18 1 0 -3.417695 0.303572 -0.986304 19 1 0 -3.087375 -1.454848 -1.211194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487274 1.488530 0.000000 4 C 2.893443 2.514535 1.487965 0.000000 5 C 2.422614 2.755237 2.504194 1.477833 0.000000 6 C 1.412073 2.401357 2.861927 2.485159 1.388026 7 H 1.085441 2.159972 3.464870 3.976848 3.402134 8 H 2.165716 1.091539 2.212020 3.486959 3.831180 9 H 3.412415 3.844170 3.485211 2.194304 1.091711 10 H 2.167308 3.388080 3.949641 3.463765 2.157100 11 S 3.068292 2.955596 3.111452 2.759407 2.305084 12 O 2.530382 1.943679 2.466940 2.882711 2.871595 13 O 3.703548 4.020561 4.408437 3.903062 2.980038 14 C 4.223018 3.776632 2.491353 1.341394 2.460214 15 H 4.921197 4.232054 2.778951 2.137695 3.465644 16 H 4.876591 4.648990 3.489660 2.135071 2.730805 17 C 3.649984 2.458573 1.339871 2.498258 3.768180 18 H 4.567632 3.467994 2.136355 2.789597 4.228347 19 H 4.007966 2.721087 2.135361 3.496003 4.638138 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398182 2.516479 0.000000 9 H 2.151582 4.303345 4.914512 0.000000 10 H 1.091966 2.492557 4.299207 2.485198 0.000000 11 S 2.754223 3.842619 3.641416 2.784661 3.413986 12 O 2.935837 3.216661 2.318728 3.723364 3.790439 13 O 3.150120 4.230358 4.684566 3.108427 3.363757 14 C 3.678539 5.302049 4.662411 2.670734 4.538193 15 H 4.591645 5.986228 4.955468 3.749713 5.513099 16 H 4.053584 5.935853 5.602245 2.487019 4.726483 17 C 4.172516 4.503223 2.692839 4.666420 5.250141 18 H 4.873872 5.479495 3.771536 4.961326 5.933899 19 H 4.816940 4.671786 2.512357 5.607495 5.873326 11 12 13 14 15 11 S 0.000000 12 O 1.471494 0.000000 13 O 1.429682 2.614483 0.000000 14 C 3.650002 3.973325 4.746536 0.000000 15 H 4.410644 4.515140 5.622283 1.079300 0.000000 16 H 4.030321 4.670592 4.890318 1.079286 1.799093 17 C 4.222897 3.416974 5.598430 2.976613 2.746879 18 H 4.820202 4.231267 6.210512 2.750060 2.149267 19 H 4.861516 3.790512 6.217923 4.056808 3.775234 16 17 18 19 16 H 0.000000 17 C 4.055172 0.000000 18 H 3.775047 1.081174 0.000000 19 H 5.135645 1.080832 1.803255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588235 0.9422409 0.8590145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636274095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061498809E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353771 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008092 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900563 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349683 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996848 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 0.827418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828591 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853440 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810149 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624153 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 6.628681 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400780 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 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 0.841808 Mulliken charges: 1 1 C -0.353771 2 C 0.122872 3 C -0.008092 4 C 0.099437 5 C -0.349683 6 C 0.003152 7 H 0.172582 8 H 0.145135 9 H 0.171409 10 H 0.146560 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.400780 15 H 0.161896 16 H 0.161327 17 C -0.327584 18 H 0.160331 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181190 2 C 0.268007 3 C -0.008092 4 C 0.099437 5 C -0.178274 6 C 0.149712 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.077557 17 C -0.009061 APT charges: 1 1 C -0.353771 2 C 0.122872 3 C -0.008092 4 C 0.099437 5 C -0.349683 6 C 0.003152 7 H 0.172582 8 H 0.145135 9 H 0.171409 10 H 0.146560 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.400780 15 H 0.161896 16 H 0.161327 17 C -0.327584 18 H 0.160331 19 H 0.158192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.181190 2 C 0.268007 3 C -0.008092 4 C 0.099437 5 C -0.178274 6 C 0.149712 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.077557 17 C -0.009061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3391 Z= 0.0813 Tot= 2.4971 N-N= 3.477636274095D+02 E-N=-6.237549183024D+02 KE=-3.449012250618D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.246 15.572 98.093 20.921 3.372 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002270 -0.000000908 -0.000000644 2 6 -0.000004258 -0.000000708 0.000000506 3 6 -0.000000466 -0.000000027 -0.000000094 4 6 0.000001240 -0.000000788 -0.000001009 5 6 -0.000000189 0.000002378 -0.000002134 6 6 0.000001182 -0.000001396 0.000000508 7 1 0.000000057 0.000000078 0.000000046 8 1 0.000000042 0.000000300 -0.000000200 9 1 -0.000000223 0.000000359 0.000000717 10 1 -0.000000186 -0.000000084 0.000000413 11 16 0.000000134 0.000002762 0.000000243 12 8 -0.000000403 -0.000002478 0.000000198 13 8 -0.000000072 0.000000118 0.000000866 14 6 0.000000163 0.000001038 0.000000809 15 1 0.000000035 0.000000069 -0.000000103 16 1 -0.000000055 -0.000000123 -0.000000095 17 6 0.000000835 -0.000000912 0.000000045 18 1 -0.000000200 0.000000069 -0.000000112 19 1 0.000000095 0.000000254 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001042 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: 1 2 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072948 -1.593217 1.205845 2 6 0 -0.713150 -1.542249 0.051164 3 6 0 -1.611265 -0.372252 -0.163825 4 6 0 -1.103172 0.917469 0.376820 5 6 0 0.163520 0.823836 1.132603 6 6 0 0.519724 -0.377662 1.746979 7 1 0 0.450276 -2.538312 1.582686 8 1 0 -0.921739 -2.445626 -0.525834 9 1 0 0.576647 1.762705 1.506444 10 1 0 1.243981 -0.382349 2.564261 11 16 0 1.341440 0.376900 -0.765221 12 8 0 0.586439 -0.844508 -1.136080 13 8 0 2.706142 0.486817 -0.348024 14 6 0 -1.728924 2.089745 0.195044 15 1 0 -2.651995 2.196884 -0.353660 16 1 0 -1.366406 3.024690 0.594065 17 6 0 -2.783028 -0.512436 -0.797401 18 1 0 -3.473683 0.303490 -0.961120 19 1 0 -3.137461 -1.452978 -1.194881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397797 0.000000 3 C 2.490647 1.490544 0.000000 4 C 2.893801 2.511649 1.487897 0.000000 5 C 2.419858 2.745254 2.502241 1.477999 0.000000 6 C 1.403570 2.398339 2.862222 2.487668 1.395685 7 H 1.085168 2.165932 3.462956 3.976146 3.404240 8 H 2.171340 1.092029 2.214808 3.486848 3.823295 9 H 3.406800 3.834597 3.483504 2.193688 1.091745 10 H 2.163980 3.389894 3.949048 3.461726 2.161463 11 S 3.061949 2.927619 3.105056 2.751836 2.277934 12 O 2.511743 1.893494 2.449123 2.871970 2.847658 13 O 3.697940 3.996000 4.405897 3.901503 2.961548 14 C 4.222875 3.774106 2.490795 1.341208 2.462293 15 H 4.921609 4.231326 2.778420 2.137606 3.467184 16 H 4.875560 4.645257 3.489065 2.134683 2.733945 17 C 3.652080 2.462716 1.339440 2.499068 3.767317 18 H 4.568570 3.471601 2.135629 2.790409 4.228910 19 H 4.011220 2.727248 2.135491 3.496798 4.636544 6 7 8 9 10 6 C 0.000000 7 H 2.168000 0.000000 8 H 3.394108 2.517314 0.000000 9 H 2.154592 4.303549 4.907685 0.000000 10 H 1.092025 2.498326 4.300714 2.483056 0.000000 11 S 2.748768 3.847766 3.625733 2.768723 3.416344 12 O 2.921374 3.206119 2.282669 3.712222 3.786618 13 O 3.149092 4.238865 4.668229 3.098659 3.372650 14 C 3.681443 5.300319 4.662704 2.672524 4.534601 15 H 4.593558 5.982943 4.957452 3.751350 5.508660 16 H 4.057426 5.935041 5.601452 2.490080 4.722681 17 C 4.171356 4.497026 2.697290 4.665982 5.247332 18 H 4.872892 5.472133 3.776180 4.962193 5.929169 19 H 4.815169 4.665264 2.518412 5.606458 5.871493 11 12 13 14 15 11 S 0.000000 12 O 1.483038 0.000000 13 O 1.431274 2.624234 0.000000 14 C 3.644597 3.967699 4.747011 0.000000 15 H 4.407863 4.511065 5.624411 1.079173 0.000000 16 H 4.023790 4.666659 4.890192 1.079240 1.798940 17 C 4.219383 3.402687 5.597448 2.977822 2.748543 18 H 4.819666 4.222926 6.212869 2.751655 2.151539 19 H 4.857326 3.773741 6.215116 4.057924 3.776880 16 17 18 19 16 H 0.000000 17 C 4.056384 0.000000 18 H 3.776791 1.081454 0.000000 19 H 5.136777 1.080848 1.803571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650625 0.9463537 0.8609286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1008210958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.098282 0.005084 0.033907 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604093978666E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996903 0.000632456 0.000830659 2 6 0.003624749 0.002008889 -0.004340313 3 6 -0.000045823 0.000197332 -0.000287026 4 6 0.000047101 0.000188238 -0.000076075 5 6 0.001959984 0.000168821 -0.003536689 6 6 0.000076129 -0.001361729 0.000057372 7 1 -0.000272409 0.000022388 0.000087489 8 1 0.000139052 0.000023599 -0.000134797 9 1 0.000057333 -0.000043524 -0.000073758 10 1 -0.000229652 0.000058951 0.000107247 11 16 -0.001916601 0.001754445 0.003124508 12 8 -0.004090753 -0.002975756 0.003419855 13 8 -0.000208042 -0.000490987 0.000274675 14 6 -0.000090174 0.000056205 0.000178727 15 1 -0.000033963 0.000001571 0.000058934 16 1 0.000006671 0.000009111 -0.000003068 17 6 -0.000003632 -0.000191184 0.000230330 18 1 -0.000044379 -0.000052474 0.000097754 19 1 0.000027508 -0.000006352 -0.000015822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340313 RMS 0.001395578 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 = 0.000005726 at pt 43 Maximum DWI gradient std dev = 0.037805806 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.30319 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076964 -1.590211 1.208632 2 6 0 -0.694663 -1.532610 0.031052 3 6 0 -1.611305 -0.370973 -0.165064 4 6 0 -1.103077 0.918257 0.376584 5 6 0 0.173443 0.823443 1.115755 6 6 0 0.519815 -0.382975 1.746860 7 1 0 0.435865 -2.540401 1.589433 8 1 0 -0.910928 -2.442054 -0.534940 9 1 0 0.580448 1.760233 1.501518 10 1 0 1.233137 -0.379097 2.573507 11 16 0 1.337554 0.379716 -0.759711 12 8 0 0.571798 -0.854731 -1.123201 13 8 0 2.705632 0.485071 -0.346906 14 6 0 -1.729465 2.090102 0.195793 15 1 0 -2.653956 2.197054 -0.350313 16 1 0 -1.365925 3.025151 0.593550 17 6 0 -2.783338 -0.513363 -0.796471 18 1 0 -3.476937 0.301317 -0.955504 19 1 0 -3.136039 -1.453541 -1.196380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409050 0.000000 3 C 2.494761 1.492680 0.000000 4 C 2.894341 2.508574 1.487882 0.000000 5 C 2.417366 2.735173 2.500490 1.478129 0.000000 6 C 1.393996 2.395958 2.863087 2.490911 1.404889 7 H 1.084749 2.173083 3.460575 3.975131 3.407152 8 H 2.177524 1.092797 2.217366 3.487046 3.816297 9 H 3.400699 3.825048 3.481855 2.192865 1.091807 10 H 2.160189 3.392798 3.948504 3.459406 2.166586 11 S 3.056808 2.900380 3.100469 2.745518 2.251537 12 O 2.494642 1.842754 2.432692 2.863224 2.826283 13 O 3.692748 3.971887 4.404750 3.900942 2.943782 14 C 4.223000 3.771206 2.490195 1.340995 2.464105 15 H 4.922561 4.230208 2.777805 2.137505 3.468479 16 H 4.874609 4.641140 3.488461 2.134283 2.736762 17 C 3.655320 2.467027 1.338885 2.499775 3.766459 18 H 4.570730 3.475288 2.134796 2.791109 4.229421 19 H 4.015738 2.733708 2.135505 3.497510 4.635007 6 7 8 9 10 6 C 0.000000 7 H 2.164790 0.000000 8 H 3.390198 2.517238 0.000000 9 H 2.158057 4.303962 4.902099 0.000000 10 H 1.091874 2.505050 4.302934 2.480302 0.000000 11 S 2.744685 3.854686 3.615049 2.755393 3.420093 12 O 2.909039 3.196615 2.250360 3.705032 3.785399 13 O 3.148834 4.249086 4.656491 3.091782 3.382874 14 C 3.685265 5.298344 4.663090 2.673842 4.530726 15 H 4.596467 5.979389 4.959189 3.752527 5.504069 16 H 4.062199 5.934104 5.600967 2.492547 4.718501 17 C 4.170894 4.490511 2.700771 4.665303 5.244697 18 H 4.872890 5.464621 3.779863 4.962637 5.924667 19 H 4.813942 4.658382 2.523050 5.605290 5.869938 11 12 13 14 15 11 S 0.000000 12 O 1.497454 0.000000 13 O 1.432879 2.636465 0.000000 14 C 3.639370 3.963282 4.747708 0.000000 15 H 4.404824 4.507354 5.626373 1.079052 0.000000 16 H 4.017268 4.664278 4.890198 1.079207 1.798791 17 C 4.216716 3.388248 5.597121 2.978803 2.749937 18 H 4.819109 4.213885 6.215168 2.752979 2.153455 19 H 4.854333 3.756592 6.213287 4.058818 3.778237 16 17 18 19 16 H 0.000000 17 C 4.057376 0.000000 18 H 3.778255 1.081700 0.000000 19 H 5.137687 1.080860 1.803818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703764 0.9499364 0.8625199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3860225694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000148 0.000001 0.000105 Rot= 1.000000 -0.000001 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468277006587E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001945904 0.001224759 0.001450103 2 6 0.008471273 0.004528738 -0.009509842 3 6 -0.000100264 0.000511610 -0.000549061 4 6 0.000001085 0.000369749 -0.000114195 5 6 0.004556705 0.000004310 -0.007847055 6 6 0.000181966 -0.002528371 0.000166620 7 1 -0.000606893 -0.000018062 0.000233775 8 1 0.000368813 0.000124527 -0.000306739 9 1 0.000143312 -0.000107299 -0.000188007 10 1 -0.000488302 0.000137306 0.000312245 11 16 -0.004499408 0.003893057 0.006872997 12 8 -0.009200160 -0.006723221 0.007695031 13 8 -0.000339385 -0.001070110 0.000699455 14 6 -0.000214952 0.000142471 0.000363326 15 1 -0.000080886 0.000003611 0.000125171 16 1 0.000020288 0.000023422 -0.000019736 17 6 -0.000103429 -0.000404016 0.000454772 18 1 -0.000115281 -0.000097248 0.000212128 19 1 0.000059616 -0.000015234 -0.000050988 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509842 RMS 0.003119911 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 = 0.000004620 at pt 69 Maximum DWI gradient std dev = 0.012274612 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60634 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081020 -1.587381 1.211602 2 6 0 -0.676307 -1.522863 0.010839 3 6 0 -1.611556 -0.369808 -0.166080 4 6 0 -1.103136 0.918974 0.376446 5 6 0 0.183259 0.823190 1.099000 6 6 0 0.520057 -0.388308 1.747100 7 1 0 0.420736 -2.542550 1.596241 8 1 0 -0.901651 -2.438890 -0.542691 9 1 0 0.583953 1.757775 1.496956 10 1 0 1.221724 -0.375562 2.583178 11 16 0 1.333907 0.382895 -0.754255 12 8 0 0.557006 -0.865682 -1.110998 13 8 0 2.705254 0.483391 -0.345700 14 6 0 -1.729956 2.090435 0.196519 15 1 0 -2.655831 2.197187 -0.347156 16 1 0 -1.365389 3.025641 0.592933 17 6 0 -2.783661 -0.514213 -0.795571 18 1 0 -3.480020 0.299219 -0.950330 19 1 0 -3.134665 -1.454039 -1.197809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421105 0.000000 3 C 2.499061 1.495168 0.000000 4 C 2.895086 2.505677 1.487879 0.000000 5 C 2.415363 2.725236 2.499006 1.478537 0.000000 6 C 1.384661 2.394391 2.864329 2.494481 1.414636 7 H 1.084298 2.181001 3.457860 3.973944 3.410549 8 H 2.183633 1.093746 2.219662 3.487213 3.809638 9 H 3.394766 3.815676 3.480311 2.192122 1.091959 10 H 2.156602 3.396432 3.947902 3.456944 2.172142 11 S 3.052262 2.873716 3.096493 2.739534 2.225400 12 O 2.478282 1.792056 2.416904 2.855443 2.806432 13 O 3.687803 3.948054 4.403983 3.900649 2.926274 14 C 4.223311 3.768365 2.489637 1.340745 2.465922 15 H 4.923721 4.229119 2.777186 2.137356 3.469822 16 H 4.873892 4.637085 3.487947 2.133938 2.739563 17 C 3.658802 2.471560 1.338260 2.500362 3.765721 18 H 4.573206 3.479171 2.133963 2.791775 4.230119 19 H 4.020407 2.740272 2.135388 3.498082 4.633543 6 7 8 9 10 6 C 0.000000 7 H 2.161800 0.000000 8 H 3.386633 2.516839 0.000000 9 H 2.161557 4.304566 4.896854 0.000000 10 H 1.091570 2.512262 4.305473 2.477450 0.000000 11 S 2.741147 3.862246 3.606238 2.742386 3.424369 12 O 2.897926 3.187412 2.219378 3.699280 3.785367 13 O 3.148771 4.259869 4.646321 3.085345 3.393669 14 C 3.689313 5.296154 4.663400 2.675065 4.526555 15 H 4.599669 5.975547 4.960705 3.753669 5.499211 16 H 4.067193 5.933095 5.600517 2.494930 4.714065 17 C 4.170801 4.483645 2.703755 4.664593 5.241972 18 H 4.873339 5.456790 3.783040 4.963111 5.920084 19 H 4.813031 4.651070 2.526948 5.604073 5.868313 11 12 13 14 15 11 S 0.000000 12 O 1.513203 0.000000 13 O 1.434437 2.649650 0.000000 14 C 3.634132 3.959599 4.748439 0.000000 15 H 4.401749 4.504103 5.628350 1.078991 0.000000 16 H 4.010638 4.662765 4.890214 1.079196 1.798706 17 C 4.214365 3.373882 5.596944 2.979719 2.751201 18 H 4.818645 4.204805 6.217484 2.754349 2.155317 19 H 4.851721 3.739270 6.211633 4.059637 3.779463 16 17 18 19 16 H 0.000000 17 C 4.058325 0.000000 18 H 3.779775 1.081913 0.000000 19 H 5.138543 1.080867 1.804003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752059 0.9532939 0.8639466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6492446781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223177588668E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002887643 0.001752731 0.002075025 2 6 0.013590540 0.007242943 -0.014903360 3 6 -0.000248783 0.000800182 -0.000717195 4 6 -0.000108224 0.000520472 -0.000128966 5 6 0.007314672 -0.000198942 -0.012373056 6 6 0.000348156 -0.003656623 0.000414275 7 1 -0.000997717 -0.000071232 0.000394018 8 1 0.000532907 0.000200737 -0.000427199 9 1 0.000225656 -0.000165547 -0.000292503 10 1 -0.000786365 0.000236217 0.000560996 11 16 -0.007035391 0.006673665 0.010821147 12 8 -0.014610224 -0.011161101 0.011716102 13 8 -0.000378162 -0.001671947 0.001222994 14 6 -0.000324168 0.000227938 0.000564341 15 1 -0.000126576 0.000004033 0.000194290 16 1 0.000037514 0.000039000 -0.000041848 17 6 -0.000230161 -0.000603767 0.000687427 18 1 -0.000182919 -0.000146189 0.000318355 19 1 0.000091603 -0.000022570 -0.000084843 ------------------------------------------------------------------- Cartesian Forces: Max 0.014903360 RMS 0.004941906 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 = 0.000002565 at pt 17 Maximum DWI gradient std dev = 0.006572534 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90953 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084915 -1.584840 1.214444 2 6 0 -0.657941 -1.513043 -0.009276 3 6 0 -1.611921 -0.368723 -0.166961 4 6 0 -1.103300 0.919629 0.376297 5 6 0 0.193170 0.822888 1.082257 6 6 0 0.520444 -0.393326 1.747634 7 1 0 0.404726 -2.544725 1.603077 8 1 0 -0.893533 -2.435896 -0.549374 9 1 0 0.587578 1.755311 1.492250 10 1 0 1.209561 -0.371682 2.593334 11 16 0 1.330339 0.386402 -0.748771 12 8 0 0.542227 -0.877222 -1.099365 13 8 0 2.704939 0.481689 -0.344405 14 6 0 -1.730391 2.090755 0.197284 15 1 0 -2.657757 2.197243 -0.343927 16 1 0 -1.364747 3.026202 0.592169 17 6 0 -2.784003 -0.515028 -0.794648 18 1 0 -3.483081 0.297049 -0.945318 19 1 0 -3.133239 -1.454499 -1.199226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433346 0.000000 3 C 2.503293 1.498136 0.000000 4 C 2.895981 2.502979 1.487842 0.000000 5 C 2.413783 2.715218 2.497767 1.479382 0.000000 6 C 1.376111 2.393551 2.865879 2.498191 1.424434 7 H 1.083834 2.189363 3.454691 3.972516 3.414210 8 H 2.189226 1.094928 2.221604 3.487179 3.803001 9 H 3.389166 3.806314 3.478835 2.191525 1.092274 10 H 2.153582 3.400565 3.947151 3.454282 2.177936 11 S 3.048129 2.847455 3.092832 2.733625 2.199168 12 O 2.462432 1.741541 2.401729 2.848509 2.787775 13 O 3.683080 3.924312 4.403404 3.900498 2.908739 14 C 4.223736 3.765657 2.489124 1.340457 2.467945 15 H 4.924929 4.228177 2.776558 2.137138 3.471403 16 H 4.873443 4.633147 3.487533 2.133683 2.742605 17 C 3.662190 2.476486 1.337599 2.500823 3.765149 18 H 4.575661 3.483393 2.133150 2.792424 4.231121 19 H 4.024836 2.747091 2.135156 3.498487 4.632133 6 7 8 9 10 6 C 0.000000 7 H 2.159353 0.000000 8 H 3.383440 2.516022 0.000000 9 H 2.164802 4.305349 4.891639 0.000000 10 H 1.091128 2.520017 4.308201 2.474540 0.000000 11 S 2.737872 3.870330 3.598713 2.729062 3.429132 12 O 2.887911 3.178470 2.189375 3.694421 3.786414 13 O 3.148697 4.271165 4.637167 3.078738 3.405100 14 C 3.693305 5.293643 4.663518 2.676274 4.521944 15 H 4.602895 5.971256 4.961922 3.754871 5.493909 16 H 4.072127 5.931964 5.599971 2.497376 4.709283 17 C 4.171016 4.476243 2.706247 4.663893 5.239039 18 H 4.874097 5.448398 3.785699 4.963721 5.915247 19 H 4.812429 4.643134 2.530164 5.602803 5.866508 11 12 13 14 15 11 S 0.000000 12 O 1.529961 0.000000 13 O 1.436007 2.663442 0.000000 14 C 3.628761 3.956637 4.749176 0.000000 15 H 4.398631 4.501435 5.630421 1.079008 0.000000 16 H 4.003767 4.662033 4.890200 1.079208 1.798700 17 C 4.212183 3.359738 5.596842 2.980626 2.752363 18 H 4.818259 4.195920 6.219869 2.755874 2.157213 19 H 4.849264 3.721864 6.209981 4.060425 3.780588 16 17 18 19 16 H 0.000000 17 C 4.059292 0.000000 18 H 3.781465 1.082072 0.000000 19 H 5.139391 1.080859 1.804101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796948 0.9565099 0.8652529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8992054472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126590950055E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-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 0.003556981 0.002036422 0.002452843 2 6 0.018007889 0.009591642 -0.019428491 3 6 -0.000373946 0.001016250 -0.000834980 4 6 -0.000207590 0.000623090 -0.000213619 5 6 0.009858203 -0.000444606 -0.016377767 6 6 0.000557555 -0.004368169 0.000750591 7 1 -0.001387867 -0.000113942 0.000529030 8 1 0.000628542 0.000262069 -0.000493377 9 1 0.000321566 -0.000215536 -0.000416418 10 1 -0.001088013 0.000343065 0.000802986 11 16 -0.009321431 0.009622048 0.014478370 12 8 -0.019142130 -0.015398034 0.014759553 13 8 -0.000436338 -0.002294434 0.001741944 14 6 -0.000386795 0.000305139 0.000801301 15 1 -0.000173543 -0.000001052 0.000274400 16 1 0.000059524 0.000055806 -0.000069609 17 6 -0.000350176 -0.000790538 0.000940495 18 1 -0.000249074 -0.000198663 0.000417883 19 1 0.000126643 -0.000030557 -0.000115135 ------------------------------------------------------------------- Cartesian Forces: Max 0.019428491 RMS 0.006531391 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 = 0.000006732 at pt 27 Maximum DWI gradient std dev = 0.005465087 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21274 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088515 -1.582632 1.216953 2 6 0 -0.639548 -1.503218 -0.029106 3 6 0 -1.612300 -0.367692 -0.167781 4 6 0 -1.103496 0.920236 0.376037 5 6 0 0.203368 0.822411 1.065378 6 6 0 0.520952 -0.397818 1.748386 7 1 0 0.387651 -2.546871 1.609895 8 1 0 -0.886304 -2.432913 -0.555226 9 1 0 0.591710 1.752826 1.486890 10 1 0 1.196452 -0.367367 2.604017 11 16 0 1.326708 0.390249 -0.743146 12 8 0 0.527643 -0.889259 -1.088289 13 8 0 2.704607 0.479864 -0.343017 14 6 0 -1.730767 2.091074 0.198150 15 1 0 -2.659869 2.197188 -0.340341 16 1 0 -1.363950 3.026858 0.591222 17 6 0 -2.784368 -0.515857 -0.793644 18 1 0 -3.486271 0.294672 -0.940180 19 1 0 -3.131667 -1.454964 -1.200672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445354 0.000000 3 C 2.507258 1.501631 0.000000 4 C 2.896960 2.500504 1.487743 0.000000 5 C 2.412549 2.704986 2.496733 1.480762 0.000000 6 C 1.368651 2.393355 2.867642 2.501888 1.433987 7 H 1.083348 2.197880 3.450907 3.970738 3.417970 8 H 2.194054 1.096368 2.223133 3.486837 3.796166 9 H 3.383984 3.796849 3.477383 2.191101 1.092774 10 H 2.151358 3.405054 3.946132 3.451316 2.183849 11 S 3.044236 2.821566 3.089222 2.727517 2.172422 12 O 2.446986 1.691493 2.387200 2.842382 2.770062 13 O 3.678496 3.900580 4.402811 3.900335 2.890866 14 C 4.224199 3.763155 2.488668 1.340139 2.470318 15 H 4.926035 4.227477 2.775930 2.136843 3.473354 16 H 4.873253 4.629380 3.487224 2.133541 2.746070 17 C 3.665238 2.481865 1.336937 2.501169 3.764770 18 H 4.577837 3.488022 2.132391 2.793094 4.232518 19 H 4.028745 2.754187 2.134830 3.498723 4.630753 6 7 8 9 10 6 C 0.000000 7 H 2.157633 0.000000 8 H 3.380622 2.514696 0.000000 9 H 2.167639 4.306294 4.886223 0.000000 10 H 1.090565 2.528375 4.311052 2.471620 0.000000 11 S 2.734598 3.878828 3.592072 2.714756 3.434305 12 O 2.878937 3.169775 2.160155 3.690022 3.788509 13 O 3.148434 4.282905 4.628600 3.071372 3.417213 14 C 3.697033 5.290676 4.663384 2.677529 4.516718 15 H 4.605916 5.966313 4.962816 3.756194 5.487932 16 H 4.076800 5.930621 5.599249 2.499997 4.704016 17 C 4.171450 4.468078 2.708246 4.663224 5.235750 18 H 4.875015 5.439166 3.787841 4.964556 5.909952 19 H 4.812081 4.634344 2.532714 5.601468 5.864396 11 12 13 14 15 11 S 0.000000 12 O 1.547504 0.000000 13 O 1.437615 2.677517 0.000000 14 C 3.623120 3.954456 4.749885 0.000000 15 H 4.395461 4.499534 5.632655 1.079103 0.000000 16 H 3.996485 4.662065 4.890106 1.079237 1.798768 17 C 4.210051 3.345992 5.596728 2.981580 2.753470 18 H 4.817959 4.187497 6.222369 2.757653 2.159239 19 H 4.846777 3.704483 6.208157 4.061232 3.781663 16 17 18 19 16 H 0.000000 17 C 4.060329 0.000000 18 H 3.783422 1.082173 0.000000 19 H 5.140276 1.080838 1.804114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839639 0.9596615 0.8664748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1427771799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557515904848E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003772408 0.002043578 0.002419338 2 6 0.020900485 0.011090987 -0.022145994 3 6 -0.000389194 0.001143246 -0.000930614 4 6 -0.000221626 0.000671838 -0.000413023 5 6 0.011903249 -0.000783299 -0.019336064 6 6 0.000744187 -0.004450761 0.001046653 7 1 -0.001722479 -0.000132963 0.000615314 8 1 0.000656804 0.000305942 -0.000508371 9 1 0.000437568 -0.000250865 -0.000568531 10 1 -0.001357531 0.000444911 0.000996385 11 16 -0.011259209 0.012266327 0.017446663 12 8 -0.021763233 -0.018577513 0.016267000 13 8 -0.000585476 -0.002933242 0.002178151 14 6 -0.000389077 0.000364717 0.001079439 15 1 -0.000221876 -0.000012706 0.000369702 16 1 0.000086232 0.000072204 -0.000100789 17 6 -0.000444013 -0.000968892 0.001212936 18 1 -0.000311413 -0.000253427 0.000511698 19 1 0.000164194 -0.000040084 -0.000139894 ------------------------------------------------------------------- Cartesian Forces: Max 0.022145994 RMS 0.007616195 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 = 0.000009398 at pt 28 Maximum DWI gradient std dev = 0.004711342 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51594 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091742 -1.580730 1.219017 2 6 0 -0.621250 -1.493502 -0.048447 3 6 0 -1.612603 -0.366695 -0.168604 4 6 0 -1.103634 0.920810 0.375576 5 6 0 0.214073 0.821654 1.048106 6 6 0 0.521543 -0.401682 1.749267 7 1 0 0.369257 -2.548909 1.616694 8 1 0 -0.879808 -2.429880 -0.560412 9 1 0 0.596723 1.750299 1.480375 10 1 0 1.182118 -0.362494 2.615290 11 16 0 1.322869 0.394493 -0.737245 12 8 0 0.513519 -0.901716 -1.077856 13 8 0 2.704170 0.477800 -0.341520 14 6 0 -1.731079 2.091397 0.199191 15 1 0 -2.662298 2.196989 -0.336065 16 1 0 -1.362930 3.027627 0.590056 17 6 0 -2.784758 -0.516756 -0.792494 18 1 0 -3.489745 0.291950 -0.934614 19 1 0 -3.129855 -1.455482 -1.202186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456857 0.000000 3 C 2.510809 1.505627 0.000000 4 C 2.897933 2.498278 1.487565 0.000000 5 C 2.411561 2.694465 2.495856 1.482727 0.000000 6 C 1.362369 2.393705 2.869500 2.505437 1.443162 7 H 1.082836 2.206283 3.446320 3.968468 3.421706 8 H 2.198029 1.098073 2.224238 3.486157 3.788981 9 H 3.379211 3.787215 3.475905 2.190855 1.093462 10 H 2.150022 3.409811 3.944686 3.447876 2.189837 11 S 3.040418 2.796169 3.085410 2.720900 2.144615 12 O 2.431992 1.642436 2.373475 2.837120 2.753069 13 O 3.673908 3.876898 4.401999 3.899982 2.872261 14 C 4.224599 3.760924 2.488277 1.339803 2.473160 15 H 4.926883 4.227094 2.775315 2.136468 3.475771 16 H 4.873255 4.625839 3.487022 2.133521 2.750102 17 C 3.667761 2.487651 1.336303 2.501432 3.764590 18 H 4.579531 3.493049 2.131723 2.793848 4.234386 19 H 4.031948 2.761460 2.134434 3.498810 4.629365 6 7 8 9 10 6 C 0.000000 7 H 2.156699 0.000000 8 H 3.378163 2.512792 0.000000 9 H 2.170018 4.307380 4.880456 0.000000 10 H 1.089904 2.537390 4.314012 2.468728 0.000000 11 S 2.731073 3.887675 3.586103 2.698766 3.439815 12 O 2.871014 3.161433 2.131759 3.685736 3.791716 13 O 3.147815 4.295042 4.620326 3.062661 3.430082 14 C 3.700336 5.287076 4.663003 2.678889 4.510636 15 H 4.608529 5.960465 4.963417 3.757686 5.480966 16 H 4.081075 5.928931 5.598336 2.502893 4.698060 17 C 4.171981 4.458885 2.709749 4.662605 5.231912 18 H 4.875938 5.428771 3.789479 4.965700 5.903932 19 H 4.811890 4.624441 2.534568 5.600050 5.861814 11 12 13 14 15 11 S 0.000000 12 O 1.565636 0.000000 13 O 1.439282 2.691506 0.000000 14 C 3.617042 3.953201 4.750526 0.000000 15 H 4.392208 4.498670 5.635124 1.079267 0.000000 16 H 3.988564 4.662910 4.889863 1.079276 1.798893 17 C 4.207853 3.332906 5.596503 2.982640 2.754584 18 H 4.817750 4.179889 6.225020 2.759787 2.161504 19 H 4.844102 3.687315 6.205979 4.062116 3.782766 16 17 18 19 16 H 0.000000 17 C 4.061488 0.000000 18 H 3.785748 1.082224 0.000000 19 H 5.141248 1.080809 1.804061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881194 0.9628213 0.8676429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3851785711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103297250434E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003514004 0.001859818 0.002018245 2 6 0.021685165 0.011414840 -0.022549772 3 6 -0.000263547 0.001182036 -0.001011574 4 6 -0.000090009 0.000672853 -0.000724863 5 6 0.013270417 -0.001203045 -0.021022363 6 6 0.000839245 -0.003947891 0.001184669 7 1 -0.001960312 -0.000120677 0.000646372 8 1 0.000619590 0.000323066 -0.000475759 9 1 0.000566736 -0.000267777 -0.000739373 10 1 -0.001567919 0.000531449 0.001111164 11 16 -0.012761502 0.014330942 0.019481371 12 8 -0.021845945 -0.020146482 0.015909898 13 8 -0.000858379 -0.003579686 0.002492648 14 6 -0.000329442 0.000396078 0.001393333 15 1 -0.000269326 -0.000029451 0.000480075 16 1 0.000116793 0.000085633 -0.000131003 17 6 -0.000501107 -0.001142973 0.001495579 18 1 -0.000365040 -0.000306967 0.000597231 19 1 0.000200577 -0.000051766 -0.000155879 ------------------------------------------------------------------- Cartesian Forces: Max 0.022549772 RMS 0.008046192 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 = 0.000010602 at pt 19 Maximum DWI gradient std dev = 0.004272987 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81912 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094532 -1.579056 1.220604 2 6 0 -0.603345 -1.484100 -0.067017 3 6 0 -1.612744 -0.365710 -0.169484 4 6 0 -1.103592 0.921368 0.374810 5 6 0 0.225559 0.820528 1.030057 6 6 0 0.522161 -0.404877 1.750171 7 1 0 0.349195 -2.550730 1.623563 8 1 0 -0.874038 -2.426848 -0.564990 9 1 0 0.603030 1.747702 1.472156 10 1 0 1.166156 -0.356883 2.627238 11 16 0 1.318652 0.399262 -0.730898 12 8 0 0.500267 -0.914532 -1.068307 13 8 0 2.703523 0.475336 -0.339872 14 6 0 -1.731311 2.091726 0.200506 15 1 0 -2.665206 2.196605 -0.330656 16 1 0 -1.361584 3.028521 0.588625 17 6 0 -2.785177 -0.517793 -0.791110 18 1 0 -3.493664 0.288719 -0.928288 19 1 0 -3.127711 -1.456121 -1.203785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467658 0.000000 3 C 2.513831 1.510027 0.000000 4 C 2.898791 2.496343 1.487300 0.000000 5 C 2.410701 2.683647 2.495078 1.485314 0.000000 6 C 1.357205 2.394506 2.871311 2.508707 1.451948 7 H 1.082302 2.214293 3.440717 3.965531 3.425334 8 H 2.201188 1.100012 2.224950 3.485178 3.781367 9 H 3.374785 3.777425 3.474356 2.190788 1.094344 10 H 2.149581 3.414785 3.942590 3.443706 2.195907 11 S 3.036539 2.771617 3.081144 2.713383 2.115012 12 O 2.417711 1.595289 2.360911 2.832927 2.736608 13 O 3.669121 3.853468 4.400745 3.899210 2.852397 14 C 4.224801 3.759043 2.487959 1.339459 2.476578 15 H 4.927290 4.227099 2.774728 2.136014 3.478743 16 H 4.873340 4.622612 3.486921 2.133629 2.754836 17 C 3.669605 2.493682 1.335720 2.501656 3.764609 18 H 4.580554 3.498374 2.131178 2.794773 4.236809 19 H 4.034306 2.768654 2.133987 3.498782 4.627915 6 7 8 9 10 6 C 0.000000 7 H 2.156533 0.000000 8 H 3.376049 2.510261 0.000000 9 H 2.171964 4.308582 4.874276 0.000000 10 H 1.089164 2.547106 4.317113 2.465888 0.000000 11 S 2.727038 3.896894 3.580825 2.680271 3.445589 12 O 2.864270 3.153748 2.104552 3.681305 3.796239 13 O 3.146648 4.307553 4.612190 3.051956 3.443810 14 C 3.703055 5.282612 4.662447 2.680409 4.503335 15 H 4.610516 5.953384 4.963821 3.759390 5.472547 16 H 4.084838 5.926711 5.597283 2.506158 4.691095 17 C 4.172450 4.448344 2.710733 4.662058 5.227238 18 H 4.876686 5.416824 3.790611 4.967259 5.896820 19 H 4.811708 4.613127 2.535628 5.598533 5.858528 11 12 13 14 15 11 S 0.000000 12 O 1.584189 0.000000 13 O 1.441026 2.704938 0.000000 14 C 3.610294 3.953152 4.751050 0.000000 15 H 4.388823 4.499280 5.637917 1.079488 0.000000 16 H 3.979675 4.664716 4.889372 1.079314 1.799053 17 C 4.205476 3.320900 5.596048 2.983877 2.755788 18 H 4.817631 4.173596 6.227856 2.762408 2.164147 19 H 4.841096 3.670681 6.203239 4.063150 3.784003 16 17 18 19 16 H 0.000000 17 C 4.062835 0.000000 18 H 3.788575 1.082236 0.000000 19 H 5.142369 1.080782 1.803965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922439 0.9660595 0.8687808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6292604617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151087312286E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002855661 0.001599598 0.001427308 2 6 0.020082978 0.010415403 -0.020560658 3 6 -0.000015677 0.001141380 -0.001071633 4 6 0.000219484 0.000638071 -0.001124178 5 6 0.013848922 -0.001633581 -0.021394970 6 6 0.000795171 -0.003038622 0.001093406 7 1 -0.002071461 -0.000074404 0.000629597 8 1 0.000519891 0.000301968 -0.000399799 9 1 0.000692821 -0.000264303 -0.000905376 10 1 -0.001697869 0.000594843 0.001128056 11 16 -0.013720778 0.015713562 0.020419147 12 8 -0.019195321 -0.019875264 0.013612723 13 8 -0.001249773 -0.004220867 0.002680999 14 6 -0.000210824 0.000388308 0.001733683 15 1 -0.000311774 -0.000048712 0.000601746 16 1 0.000150042 0.000093192 -0.000154906 17 6 -0.000518366 -0.001310552 0.001775759 18 1 -0.000403084 -0.000354188 0.000667034 19 1 0.000229958 -0.000065833 -0.000157938 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394970 RMS 0.007794483 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= -0.0014199334 Current lowest Hessian eigenvalue = 0.0001626033 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004578855 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12225 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096782 -1.577502 1.221743 2 6 0 -0.586409 -1.475384 -0.084363 3 6 0 -1.612628 -0.364720 -0.170481 4 6 0 -1.103182 0.921930 0.373579 5 6 0 0.238175 0.818936 1.010719 6 6 0 0.522720 -0.407361 1.750953 7 1 0 0.327031 -2.552159 1.630713 8 1 0 -0.869163 -2.424003 -0.568897 9 1 0 0.611143 1.745011 1.461573 10 1 0 1.148020 -0.350256 2.639928 11 16 0 1.313852 0.404794 -0.723894 12 8 0 0.488572 -0.927640 -1.060116 13 8 0 2.702523 0.472225 -0.337990 14 6 0 -1.731423 2.092051 0.202257 15 1 0 -2.668819 2.195980 -0.323445 16 1 0 -1.359739 3.029551 0.586882 17 6 0 -2.785631 -0.519066 -0.789356 18 1 0 -3.498219 0.284763 -0.920801 19 1 0 -3.125132 -1.456982 -1.205431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477529 0.000000 3 C 2.516190 1.514634 0.000000 4 C 2.899389 2.494771 1.486945 0.000000 5 C 2.409863 2.672648 2.494342 1.488554 0.000000 6 C 1.353040 2.395668 2.872880 2.511520 1.460382 7 H 1.081770 2.221554 3.433871 3.961716 3.428785 8 H 2.203635 1.102090 2.225337 3.484006 3.773332 9 H 3.370635 3.767625 3.472711 2.190914 1.095441 10 H 2.149996 3.419930 3.939516 3.438416 2.202079 11 S 3.032534 2.748647 3.076150 2.704428 2.082660 12 O 2.404725 1.551677 2.350185 2.830207 2.720585 13 O 3.663882 3.830741 4.398756 3.897686 2.830589 14 C 4.224607 3.757632 2.487723 1.339111 2.480675 15 H 4.926999 4.227589 2.774189 2.135478 3.482364 16 H 4.873340 4.619854 3.486922 2.133866 2.760396 17 C 3.670574 2.499627 1.335202 2.501903 3.764826 18 H 4.580672 3.503767 2.130789 2.795998 4.239899 19 H 4.035645 2.775292 2.133501 3.498682 4.626333 6 7 8 9 10 6 C 0.000000 7 H 2.157061 0.000000 8 H 3.374299 2.507108 0.000000 9 H 2.173537 4.309872 4.867730 0.000000 10 H 1.088365 2.557521 4.320419 2.463108 0.000000 11 S 2.722196 3.906605 3.576545 2.658241 3.451507 12 O 2.859015 3.147335 2.079386 3.676547 3.802442 13 O 3.144661 4.320376 4.604172 3.038466 3.458460 14 C 3.704953 5.276969 4.661857 2.682150 4.494251 15 H 4.611555 5.944634 4.964197 3.761358 5.461974 16 H 4.087918 5.923703 5.596226 2.509881 4.682622 17 C 4.172629 4.436087 2.711132 4.661631 5.221312 18 H 4.877013 5.402859 3.791198 4.969395 5.888088 19 H 4.811314 4.600060 2.535686 5.596912 5.854183 11 12 13 14 15 11 S 0.000000 12 O 1.602970 0.000000 13 O 1.442870 2.717106 0.000000 14 C 3.602540 3.954807 4.751377 0.000000 15 H 4.385245 4.502090 5.641175 1.079757 0.000000 16 H 3.969329 4.667785 4.888484 1.079348 1.799230 17 C 4.202804 3.310687 5.595196 2.985394 2.757207 18 H 4.817593 4.169392 6.230891 2.765703 2.167369 19 H 4.837631 3.655158 6.199666 4.064436 3.785532 16 17 18 19 16 H 0.000000 17 C 4.064465 0.000000 18 H 3.792106 1.082220 0.000000 19 H 5.143732 1.080771 1.803852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963854 0.9694478 0.8699048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8744631368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195118402612E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001891659 0.001345849 0.000860468 2 6 0.016247633 0.008177278 -0.016525978 3 6 0.000307637 0.001026480 -0.001101455 4 6 0.000703530 0.000579526 -0.001579009 5 6 0.013539597 -0.001965946 -0.020445513 6 6 0.000591879 -0.001922665 0.000752913 7 1 -0.002031890 0.000004255 0.000580577 8 1 0.000367716 0.000237069 -0.000288397 9 1 0.000791245 -0.000238974 -0.001030902 10 1 -0.001725290 0.000627940 0.001033849 11 16 -0.013988015 0.016381673 0.020078120 12 8 -0.014108295 -0.017842538 0.009648959 13 8 -0.001719205 -0.004836514 0.002758794 14 6 -0.000037013 0.000331796 0.002088670 15 1 -0.000342780 -0.000067458 0.000727304 16 1 0.000184112 0.000091852 -0.000166175 17 6 -0.000500048 -0.001459086 0.002037840 18 1 -0.000416933 -0.000388325 0.000708460 19 1 0.000244460 -0.000082211 -0.000138525 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445513 RMS 0.006959502 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005449927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42520 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098238 -1.575938 1.222533 2 6 0 -0.571436 -1.468007 -0.099719 3 6 0 -1.612118 -0.363725 -0.171675 4 6 0 -1.102104 0.922522 0.371616 5 6 0 0.252222 0.816808 0.989633 6 6 0 0.523073 -0.409016 1.751380 7 1 0 0.302476 -2.552880 1.638521 8 1 0 -0.865570 -2.421712 -0.571911 9 1 0 0.621636 1.742254 1.447926 10 1 0 1.127209 -0.342246 2.653201 11 16 0 1.308238 0.411446 -0.716060 12 8 0 0.479594 -0.940876 -1.054088 13 8 0 2.700956 0.468068 -0.335738 14 6 0 -1.731338 2.092342 0.204714 15 1 0 -2.673443 2.195032 -0.313395 16 1 0 -1.357113 3.030705 0.584823 17 6 0 -2.786135 -0.520710 -0.787019 18 1 0 -3.503593 0.279806 -0.911705 19 1 0 -3.122051 -1.458231 -1.206931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486090 0.000000 3 C 2.517657 1.519090 0.000000 4 C 2.899515 2.493671 1.486508 0.000000 5 C 2.408981 2.661857 2.493603 1.492421 0.000000 6 C 1.349767 2.397077 2.873888 2.513552 1.468422 7 H 1.081284 2.227588 3.425621 3.956806 3.431964 8 H 2.205513 1.104098 2.225497 3.482828 3.765089 9 H 3.366771 3.758245 3.471010 2.191275 1.096791 10 H 2.151183 3.425098 3.935009 3.431487 2.208272 11 S 3.028521 2.728625 3.070134 2.693323 2.046674 12 O 2.394105 1.514382 2.342438 2.829603 2.705170 13 O 3.657911 3.809547 4.395612 3.894888 2.806158 14 C 4.223693 3.756879 2.487598 1.338757 2.485477 15 H 4.925598 4.228706 2.773758 2.134861 3.486675 16 H 4.872975 4.617824 3.487043 2.134227 2.766798 17 C 3.670342 2.504924 1.334769 2.502261 3.765243 18 H 4.579514 3.508806 2.130600 2.797703 4.243773 19 H 4.035642 2.780584 2.132978 3.498568 4.624545 6 7 8 9 10 6 C 0.000000 7 H 2.158136 0.000000 8 H 3.372974 2.503507 0.000000 9 H 2.174802 4.311191 4.861084 0.000000 10 H 1.087529 2.568396 4.323967 2.460373 0.000000 11 S 2.716229 3.916993 3.573934 2.631598 3.457274 12 O 2.855769 3.143258 2.057872 3.671435 3.810742 13 O 3.141419 4.333189 4.596381 3.021354 3.473765 14 C 3.705582 5.269752 4.661479 2.684143 4.482588 15 H 4.611083 5.933696 4.964833 3.763617 5.448250 16 H 4.089944 5.919538 5.595400 2.514061 4.671921 17 C 4.172146 4.421818 2.710839 4.661425 5.213561 18 H 4.876530 5.386458 3.791151 4.972337 5.877060 19 H 4.810341 4.585001 2.534413 5.595227 5.848268 11 12 13 14 15 11 S 0.000000 12 O 1.621631 0.000000 13 O 1.444824 2.726830 0.000000 14 C 3.593363 3.958941 4.751377 0.000000 15 H 4.381450 4.508236 5.645093 1.080067 0.000000 16 H 3.956882 4.672577 4.886970 1.079376 1.799408 17 C 4.199742 3.303460 5.593702 2.987335 2.759035 18 H 4.817606 4.168467 6.234069 2.769940 2.171455 19 H 4.833643 3.641821 6.194919 4.066128 3.787610 16 17 18 19 16 H 0.000000 17 C 4.066522 0.000000 18 H 3.796632 1.082183 0.000000 19 H 5.145477 1.080792 1.803748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005181 0.9730476 0.8710232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1147176532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232456477406E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722408 0.001140045 0.000496778 2 6 0.011056482 0.005176228 -0.011392169 3 6 0.000651731 0.000830965 -0.001103580 4 6 0.001297922 0.000505880 -0.002042867 5 6 0.012227851 -0.002055375 -0.018128596 6 6 0.000240029 -0.000787022 0.000204677 7 1 -0.001827601 0.000105782 0.000517423 8 1 0.000193674 0.000139898 -0.000161385 9 1 0.000826620 -0.000190106 -0.001065968 10 1 -0.001624174 0.000622028 0.000824743 11 16 -0.013370276 0.016264645 0.018204321 12 8 -0.007634898 -0.014520144 0.004900425 13 8 -0.002185555 -0.005389201 0.002746900 14 6 0.000181411 0.000224176 0.002435761 15 1 -0.000351884 -0.000081625 0.000841991 16 1 0.000214934 0.000078629 -0.000156289 17 6 -0.000455914 -0.001564088 0.002260647 18 1 -0.000396783 -0.000400435 0.000705395 19 1 0.000234023 -0.000100283 -0.000088206 ------------------------------------------------------------------- Cartesian Forces: Max 0.018204321 RMS 0.005783370 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 = 0.000007794 at pt 33 Maximum DWI gradient std dev = 0.006713990 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 2.72776 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098392 -1.574224 1.223174 2 6 0 -0.559665 -1.462830 -0.112139 3 6 0 -1.611009 -0.362796 -0.173183 4 6 0 -1.099949 0.923153 0.368543 5 6 0 0.267481 0.814261 0.967068 6 6 0 0.522958 -0.409606 1.751091 7 1 0 0.276036 -2.552369 1.647445 8 1 0 -0.863663 -2.420473 -0.573773 9 1 0 0.634632 1.739641 1.431160 10 1 0 1.103979 -0.332623 2.666187 11 16 0 1.301714 0.419560 -0.707563 12 8 0 0.474876 -0.953866 -1.051136 13 8 0 2.698562 0.462303 -0.332941 14 6 0 -1.730913 2.092539 0.208267 15 1 0 -2.679338 2.193712 -0.299206 16 1 0 -1.353343 3.031884 0.582669 17 6 0 -2.786700 -0.522887 -0.783804 18 1 0 -3.509788 0.273649 -0.900719 19 1 0 -3.118602 -1.460125 -1.207701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492819 0.000000 3 C 2.517821 1.522868 0.000000 4 C 2.898846 2.493167 1.486040 0.000000 5 C 2.408120 2.652170 2.492862 1.496648 0.000000 6 C 1.347326 2.398537 2.873820 2.514263 1.475741 7 H 1.080894 2.231956 3.416117 3.950719 3.434703 8 H 2.206968 1.105713 2.225540 3.481900 3.757284 9 H 3.363408 3.750192 3.469447 2.191935 1.098412 10 H 2.152920 3.429894 3.928624 3.422490 2.214063 11 S 3.025046 2.713421 3.062939 2.679477 2.007441 12 O 2.387273 1.486955 2.339034 2.831742 2.691177 13 O 3.651002 3.790901 4.390753 3.890135 2.779218 14 C 4.221557 3.757011 2.487680 1.338382 2.490653 15 H 4.922476 4.230640 2.773616 2.134169 3.491429 16 H 4.871757 4.616833 3.487343 2.134668 2.773569 17 C 3.668382 2.508847 1.334442 2.502812 3.765839 18 H 4.576518 3.512897 2.130665 2.800037 4.248370 19 H 4.033761 2.783599 2.132415 3.498503 4.622555 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.372136 2.500025 0.000000 9 H 2.175797 4.312392 4.855017 0.000000 10 H 1.086697 2.578875 4.327594 2.457612 0.000000 11 S 2.709052 3.928160 3.573870 2.600337 3.462235 12 O 2.854997 3.142784 2.042180 3.666374 3.821021 13 O 3.136346 4.344975 4.588883 3.000575 3.488462 14 C 3.704184 5.260633 4.661650 2.686226 4.467594 15 H 4.608220 5.920218 4.966162 3.765999 5.430415 16 H 4.090181 5.913757 5.595118 2.518309 4.658260 17 C 4.170416 4.405692 2.709800 4.661611 5.203462 18 H 4.874626 5.367680 3.790404 4.976245 5.863210 19 H 4.808223 4.568197 2.531577 5.593645 5.840245 11 12 13 14 15 11 S 0.000000 12 O 1.639513 0.000000 13 O 1.446843 2.732420 0.000000 14 C 3.582517 3.966381 4.750876 0.000000 15 H 4.377573 4.519039 5.649843 1.080405 0.000000 16 H 3.941861 4.679520 4.884571 1.079401 1.799583 17 C 4.196325 3.300770 5.591241 2.989874 2.761571 18 H 4.817587 4.172165 6.237112 2.775357 2.176720 19 H 4.829342 3.632340 6.188727 4.068423 3.790626 16 17 18 19 16 H 0.000000 17 C 4.069172 0.000000 18 H 3.802441 1.082125 0.000000 19 H 5.147787 1.080862 1.803673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044650 0.9768606 0.8721393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3376488988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262065531955E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484342 0.001005604 0.000397442 2 6 0.006250273 0.002373533 -0.006762433 3 6 0.000966068 0.000554762 -0.001113036 4 6 0.001819656 0.000421708 -0.002420539 5 6 0.009887279 -0.001746847 -0.014490954 6 6 -0.000204997 0.000172961 -0.000406471 7 1 -0.001484462 0.000202677 0.000452224 8 1 0.000059008 0.000044956 -0.000060108 9 1 0.000757255 -0.000119264 -0.000956611 10 1 -0.001378891 0.000567422 0.000533221 11 16 -0.011716461 0.015215232 0.014616087 12 8 -0.001719973 -0.010838480 0.000970984 13 8 -0.002522246 -0.005812097 0.002652912 14 6 0.000404141 0.000087244 0.002722170 15 1 -0.000324153 -0.000084482 0.000916238 16 1 0.000233208 0.000052208 -0.000114265 17 6 -0.000393932 -0.001597192 0.002416560 18 1 -0.000337273 -0.000381299 0.000648404 19 1 0.000189844 -0.000118646 -0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215232 RMS 0.004569169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005158 at pt 33 Maximum DWI gradient std dev = 0.007474570 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02987 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096572 -1.572183 1.223942 2 6 0 -0.551339 -1.460225 -0.121529 3 6 0 -1.609026 -0.362099 -0.175240 4 6 0 -1.096450 0.923806 0.364027 5 6 0 0.282649 0.811874 0.944777 6 6 0 0.522005 -0.408892 1.749758 7 1 0 0.249209 -2.550079 1.657721 8 1 0 -0.863076 -2.420547 -0.574747 9 1 0 0.648857 1.737676 1.413038 10 1 0 1.080068 -0.321711 2.677227 11 16 0 1.294561 0.429189 -0.699310 12 8 0 0.475327 -0.966241 -1.051268 13 8 0 2.695138 0.454272 -0.329451 14 6 0 -1.730009 2.092584 0.213346 15 1 0 -2.686398 2.192191 -0.279991 16 1 0 -1.348204 3.032827 0.581231 17 6 0 -2.787324 -0.525750 -0.779375 18 1 0 -3.516411 0.266378 -0.887949 19 1 0 -3.115360 -1.462995 -1.206553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497536 0.000000 3 C 2.516164 1.525604 0.000000 4 C 2.897019 2.493293 1.485629 0.000000 5 C 2.407548 2.644802 2.492205 1.500571 0.000000 6 C 1.345631 2.399809 2.872125 2.513112 1.481741 7 H 1.080622 2.234813 3.405884 3.943643 3.436879 8 H 2.208150 1.106709 2.225591 3.481444 3.751025 9 H 3.360944 3.744587 3.468388 2.192922 1.100221 10 H 2.154758 3.433764 3.920386 3.411662 2.218620 11 S 3.023172 2.703898 3.054767 2.663131 1.968105 12 O 2.384786 1.470536 2.340286 2.836515 2.680115 13 O 3.643089 3.774671 4.383614 3.882978 2.751662 14 C 4.217609 3.758172 2.488193 1.337963 2.495195 15 H 4.917037 4.233643 2.774185 2.133423 3.495793 16 H 4.868940 4.616966 3.487950 2.135071 2.779295 17 C 3.664035 2.511102 1.334221 2.503524 3.766520 18 H 4.570999 3.515709 2.130975 2.802831 4.253152 19 H 4.029359 2.784150 2.131812 3.498505 4.620575 6 7 8 9 10 6 C 0.000000 7 H 2.160456 0.000000 8 H 3.371725 2.497573 0.000000 9 H 2.176517 4.313286 4.850572 0.000000 10 H 1.085925 2.587536 4.330849 2.454627 0.000000 11 S 2.701325 3.940101 3.576578 2.567312 3.465669 12 O 2.856320 3.146156 2.033076 3.662525 3.831816 13 O 3.129004 4.354026 4.581008 2.978366 3.500102 14 C 3.699934 5.249557 4.662726 2.687791 4.449277 15 H 4.602105 5.904375 4.968776 3.767871 5.408429 16 H 4.087612 5.905879 5.595616 2.521422 4.641404 17 C 4.166753 4.388380 2.708294 4.662307 5.190997 18 H 4.870553 5.347220 3.789175 4.980834 5.846704 19 H 4.804304 4.550401 2.527621 5.592484 5.829914 11 12 13 14 15 11 S 0.000000 12 O 1.655973 0.000000 13 O 1.448806 2.732479 0.000000 14 C 3.570413 3.977331 4.749802 0.000000 15 H 4.374019 4.535093 5.655417 1.080733 0.000000 16 H 3.924656 4.688589 4.881281 1.079431 1.799759 17 C 4.192864 3.303460 5.587510 2.993173 2.765280 18 H 4.817421 4.180908 6.239436 2.781926 2.183413 19 H 4.825460 3.628210 6.181190 4.071542 3.795117 16 17 18 19 16 H 0.000000 17 C 4.072565 0.000000 18 H 3.809573 1.082045 0.000000 19 H 5.150866 1.080980 1.803630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079032 0.9808005 0.8732762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5339663222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284554721487E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001448860 0.000954179 0.000429738 2 6 0.003322265 0.000641427 -0.003886412 3 6 0.001206248 0.000257082 -0.001189810 4 6 0.001979603 0.000335631 -0.002550768 5 6 0.006841965 -0.001019448 -0.010013877 6 6 -0.000639785 0.000789608 -0.000825796 7 1 -0.001096729 0.000257164 0.000378156 8 1 0.000018017 -0.000013085 -0.000026204 9 1 0.000570781 -0.000039906 -0.000699524 10 1 -0.001025588 0.000461975 0.000252076 11 16 -0.009136612 0.013155041 0.009674376 12 8 0.001955846 -0.007671326 -0.000860228 13 8 -0.002606848 -0.006018876 0.002444621 14 6 0.000535650 -0.000020015 0.002859759 15 1 -0.000250235 -0.000067048 0.000906604 16 1 0.000224268 0.000016853 -0.000031966 17 6 -0.000315986 -0.001553282 0.002478263 18 1 -0.000249873 -0.000330805 0.000553361 19 1 0.000115872 -0.000135167 0.000107632 ------------------------------------------------------------------- Cartesian Forces: Max 0.013155041 RMS 0.003448230 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007827542 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33190 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092278 -1.569529 1.224977 2 6 0 -0.544896 -1.459522 -0.129272 3 6 0 -1.605820 -0.361771 -0.178348 4 6 0 -1.091884 0.924459 0.358017 5 6 0 0.295755 0.810664 0.925350 6 6 0 0.519789 -0.406783 1.747434 7 1 0 0.222998 -2.545776 1.669064 8 1 0 -0.862122 -2.421626 -0.576078 9 1 0 0.661637 1.737039 1.396875 10 1 0 1.057721 -0.310465 2.685088 11 16 0 1.287394 0.440068 -0.692794 12 8 0 0.480645 -0.977955 -1.053085 13 8 0 2.690615 0.443136 -0.325206 14 6 0 -1.728687 2.092533 0.220383 15 1 0 -2.694020 2.191132 -0.255998 16 1 0 -1.341958 3.033127 0.582312 17 6 0 -2.788008 -0.529514 -0.773308 18 1 0 -3.522944 0.258197 -0.873353 19 1 0 -3.113256 -1.467289 -1.201805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500694 0.000000 3 C 2.512277 1.527424 0.000000 4 C 2.893758 2.493995 1.485329 0.000000 5 C 2.407592 2.640581 2.491734 1.503449 0.000000 6 C 1.344510 2.400800 2.868602 2.510015 1.485998 7 H 1.080443 2.236878 3.395200 3.935771 3.438618 8 H 2.209241 1.107209 2.225821 3.481610 3.747354 9 H 3.359630 3.742038 3.468096 2.194163 1.101987 10 H 2.156212 3.436471 3.911055 3.400162 2.221306 11 S 3.024009 2.698756 3.046028 2.645714 1.933670 12 O 2.385447 1.461872 2.344820 2.843103 2.673490 13 O 3.633902 3.758594 4.373647 3.873727 2.726596 14 C 4.211393 3.760414 2.489516 1.337482 2.497706 15 H 4.909105 4.238168 2.776242 2.132678 3.498575 16 H 4.863589 4.617960 3.489062 2.135258 2.781927 17 C 3.656614 2.512220 1.334048 2.504150 3.767109 18 H 4.562171 3.517525 2.131374 2.805392 4.257113 19 H 4.021837 2.783318 2.131197 3.498492 4.619006 6 7 8 9 10 6 C 0.000000 7 H 2.160906 0.000000 8 H 3.371643 2.496710 0.000000 9 H 2.176921 4.313814 4.848595 0.000000 10 H 1.085285 2.593392 4.333359 2.451255 0.000000 11 S 2.694640 3.953046 3.580968 2.537798 3.467872 12 O 2.858440 3.151911 2.028483 3.661456 3.840898 13 O 3.119404 4.358880 4.570748 2.959138 3.506583 14 C 3.692440 5.236570 4.665074 2.687780 4.428684 15 H 4.592545 5.886693 4.973513 3.768106 5.383636 16 H 4.081249 5.895275 5.597003 2.521457 4.621659 17 C 4.160616 4.369972 2.707032 4.663369 5.176690 18 H 4.863580 5.325245 3.788112 4.985140 5.828239 19 H 4.798094 4.531624 2.523866 5.592019 5.817493 11 12 13 14 15 11 S 0.000000 12 O 1.670762 0.000000 13 O 1.450572 2.726403 0.000000 14 C 3.558269 3.991337 4.748517 0.000000 15 H 4.371347 4.555980 5.661676 1.080985 0.000000 16 H 3.906833 4.699488 4.877836 1.079476 1.799943 17 C 4.189926 3.311113 5.582307 2.997451 2.770984 18 H 4.817160 4.193936 6.240431 2.789338 2.191912 19 H 4.823155 3.630109 6.172768 4.075780 3.801888 16 17 18 19 16 H 0.000000 17 C 4.076908 0.000000 18 H 3.817839 1.081956 0.000000 19 H 5.155028 1.081119 1.803615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105070 0.9847296 0.8744760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7057226118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300962841098E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-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 -0.001912429 0.000948786 0.000393075 2 6 0.002101150 -0.000002296 -0.002517843 3 6 0.001312455 0.000049717 -0.001336644 4 6 0.001608873 0.000280199 -0.002291058 5 6 0.003809600 -0.000143320 -0.005693487 6 6 -0.000964594 0.001028933 -0.000854267 7 1 -0.000761199 0.000259682 0.000278374 8 1 0.000054055 -0.000028831 -0.000051095 9 1 0.000325226 0.000023665 -0.000389678 10 1 -0.000663582 0.000323234 0.000072123 11 16 -0.006096240 0.010266089 0.004564542 12 8 0.003458519 -0.005128427 -0.000941254 13 8 -0.002396207 -0.005921416 0.002054825 14 6 0.000455523 -0.000043601 0.002768729 15 1 -0.000144814 -0.000026646 0.000780272 16 1 0.000175764 -0.000016756 0.000084761 17 6 -0.000235969 -0.001457052 0.002418504 18 1 -0.000162065 -0.000266117 0.000454419 19 1 0.000035933 -0.000145843 0.000205705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266089 RMS 0.002451669 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 = 0.000002015 at pt 33 Maximum DWI gradient std dev = 0.009034272 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 = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63364 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085626 -1.565950 1.226064 2 6 0 -0.538516 -1.459516 -0.136804 3 6 0 -1.601183 -0.361719 -0.183155 4 6 0 -1.087356 0.925205 0.351123 5 6 0 0.304895 0.811540 0.911057 6 6 0 0.515891 -0.403355 1.744806 7 1 0 0.197925 -2.539709 1.680224 8 1 0 -0.858714 -2.422907 -0.579340 9 1 0 0.670151 1.738254 1.385608 10 1 0 1.038356 -0.300254 2.689939 11 16 0 1.281136 0.451397 -0.689491 12 8 0 0.490217 -0.988509 -1.054899 13 8 0 2.685257 0.428126 -0.320475 14 6 0 -1.727590 2.092624 0.229588 15 1 0 -2.701169 2.191702 -0.229791 16 1 0 -1.336058 3.032362 0.588804 17 6 0 -2.788835 -0.534465 -0.765242 18 1 0 -3.529193 0.249131 -0.856488 19 1 0 -3.113136 -1.473497 -1.192013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502761 0.000000 3 C 2.506271 1.528583 0.000000 4 C 2.889163 2.495234 1.485141 0.000000 5 C 2.408270 2.639517 2.491379 1.504929 0.000000 6 C 1.343819 2.401605 2.863698 2.505559 1.488497 7 H 1.080314 2.238471 3.384171 3.927351 3.440047 8 H 2.210348 1.107469 2.226369 3.482513 3.746588 9 H 3.359299 3.742238 3.468409 2.195458 1.103363 10 H 2.156992 3.438152 3.902001 3.389758 2.222266 11 S 3.027918 2.695957 3.037317 2.630043 1.909059 12 O 2.387452 1.457065 2.350905 2.850954 2.671985 13 O 3.623011 3.740273 4.360766 3.864032 2.707361 14 C 4.203080 3.763753 2.492014 1.336988 2.497314 15 H 4.899560 4.244657 2.780666 2.132104 3.498972 16 H 4.855076 4.619475 3.490845 2.135054 2.780041 17 C 3.645790 2.512885 1.333861 2.504384 3.767344 18 H 4.549556 3.518745 2.131605 2.806772 4.259196 19 H 4.010950 2.782505 2.130692 3.498403 4.618142 6 7 8 9 10 6 C 0.000000 7 H 2.160852 0.000000 8 H 3.371911 2.497150 0.000000 9 H 2.176995 4.314019 4.849094 0.000000 10 H 1.084839 2.596345 4.335057 2.447931 0.000000 11 S 2.691097 3.966814 3.585069 2.517010 3.470514 12 O 2.860317 3.157936 2.025653 3.663835 3.846812 13 O 3.108520 4.358631 4.555780 2.947509 3.507907 14 C 3.682255 5.222113 4.668976 2.685353 4.407908 15 H 4.580702 5.868488 4.981109 3.765757 5.358985 16 H 4.070652 5.881520 5.599320 2.516840 4.599885 17 C 4.151957 4.349947 2.706685 4.664332 5.161446 18 H 4.853367 5.301315 3.787883 4.987882 5.808741 19 H 4.789566 4.511062 2.521739 5.592203 5.803528 11 12 13 14 15 11 S 0.000000 12 O 1.682975 0.000000 13 O 1.451988 2.713749 0.000000 14 C 3.548347 4.007737 4.748299 0.000000 15 H 4.370211 4.580338 5.668510 1.081065 0.000000 16 H 3.891674 4.712159 4.876454 1.079556 1.800093 17 C 4.188357 3.322987 5.575849 3.002920 2.779637 18 H 4.817475 4.210318 6.240091 2.797106 2.202716 19 H 4.823627 3.638429 6.164180 4.081409 3.811728 16 17 18 19 16 H 0.000000 17 C 4.082434 0.000000 18 H 3.826890 1.081886 0.000000 19 H 5.160628 1.081242 1.803642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120687 0.9882923 0.8756691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8502495359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312574112890E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001811385 0.000917141 0.000233209 2 6 0.001618772 -0.000009506 -0.001820923 3 6 0.001192098 0.000005428 -0.001423667 4 6 0.000894158 0.000298076 -0.001698475 5 6 0.001602467 0.000450041 -0.002669186 6 6 -0.001127228 0.000995504 -0.000563782 7 1 -0.000504146 0.000222145 0.000165365 8 1 0.000099948 -0.000015972 -0.000084218 9 1 0.000126487 0.000052080 -0.000166270 10 1 -0.000397891 0.000196656 0.000012872 11 16 -0.003304509 0.007085340 0.000941659 12 8 0.003667289 -0.003047027 -0.000448883 13 8 -0.001921610 -0.005442491 0.001479575 14 6 0.000131543 -0.000005630 0.002446671 15 1 -0.000061240 0.000017404 0.000558748 16 1 0.000091791 -0.000036302 0.000198703 17 6 -0.000181006 -0.001326858 0.002213016 18 1 -0.000100780 -0.000212697 0.000372580 19 1 -0.000014757 -0.000143331 0.000253005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085340 RMS 0.001697185 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 = 0.000000948 at pt 33 Maximum DWI gradient std dev = 0.009985664 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 = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93483 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077871 -1.561427 1.226687 2 6 0 -0.531541 -1.458927 -0.144555 3 6 0 -1.595664 -0.361497 -0.189651 4 6 0 -1.084336 0.926351 0.344572 5 6 0 0.309587 0.814389 0.901912 6 6 0 0.510208 -0.398876 1.742809 7 1 0 0.175441 -2.532702 1.689209 8 1 0 -0.852223 -2.423305 -0.585056 9 1 0 0.673796 1.741153 1.378995 10 1 0 1.021399 -0.291683 2.693346 11 16 0 1.276820 0.461709 -0.689430 12 8 0 0.502812 -0.996675 -1.055943 13 8 0 2.680034 0.409628 -0.316070 14 6 0 -1.728085 2.093051 0.240463 15 1 0 -2.707391 2.194285 -0.205837 16 1 0 -1.333376 3.030515 0.602541 17 6 0 -2.789998 -0.540667 -0.755426 18 1 0 -3.535645 0.238899 -0.837323 19 1 0 -3.114737 -1.481672 -1.177709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504059 0.000000 3 C 2.499312 1.529295 0.000000 4 C 2.884075 2.496874 1.485060 0.000000 5 C 2.409081 2.640181 2.490823 1.505385 0.000000 6 C 1.343437 2.402310 2.858407 2.500773 1.489755 7 H 1.080196 2.239533 3.373582 3.919201 3.441054 8 H 2.211407 1.107656 2.227129 3.484004 3.747471 9 H 3.359369 3.743602 3.468751 2.196580 1.104151 10 H 2.157217 3.439152 3.894299 3.381489 2.222456 11 S 3.033490 2.693678 3.029622 2.619181 1.895334 12 O 2.389544 1.454025 2.357438 2.859810 2.674039 13 O 3.610597 3.719560 4.346517 3.856674 2.695613 14 C 4.193962 3.767825 2.495464 1.336577 2.494914 15 H 4.890314 4.252533 2.787153 2.131880 3.497624 16 H 4.844286 4.621275 3.493152 2.134496 2.774917 17 C 3.632547 2.513363 1.333656 2.504280 3.767011 18 H 4.534182 3.519543 2.131545 2.806845 4.259335 19 H 3.997527 2.782234 2.130407 3.498348 4.617652 6 7 8 9 10 6 C 0.000000 7 H 2.160592 0.000000 8 H 3.372460 2.498068 0.000000 9 H 2.176890 4.313981 4.850664 0.000000 10 H 1.084586 2.597326 4.336149 2.445562 0.000000 11 S 2.691484 3.979631 3.587064 2.505793 3.475056 12 O 2.861893 3.162660 2.023148 3.667951 3.850080 13 O 3.098516 4.353326 4.535935 2.944689 3.507063 14 C 3.671062 5.207673 4.673980 2.681253 4.388992 15 H 4.568878 5.852036 4.990751 3.761575 5.337525 16 H 4.057060 5.865728 5.602325 2.508799 4.577492 17 C 4.141575 4.328773 2.707088 4.664796 5.146141 18 H 4.840740 5.276106 3.788367 4.988810 5.789110 19 H 4.779341 4.488781 2.521285 5.592524 5.788675 11 12 13 14 15 11 S 0.000000 12 O 1.691244 0.000000 13 O 1.452969 2.695441 0.000000 14 C 3.543364 4.025416 4.751331 0.000000 15 H 4.371455 4.605465 5.676398 1.080959 0.000000 16 H 3.883436 4.726565 4.880610 1.079692 1.800187 17 C 4.189048 3.337791 5.569322 3.009306 2.790848 18 H 4.819890 4.228897 6.239833 2.804777 2.215471 19 H 4.827103 3.651946 6.156201 4.088112 3.824019 16 17 18 19 16 H 0.000000 17 C 4.088907 0.000000 18 H 3.836185 1.081860 0.000000 19 H 5.167433 1.081328 1.803716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129769 0.9909214 0.8765842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9579593938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320891288557E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361722 0.000824413 0.000031366 2 6 0.001279232 0.000187488 -0.001360733 3 6 0.000854542 0.000073900 -0.001300179 4 6 0.000273880 0.000363842 -0.001093446 5 6 0.000498548 0.000614798 -0.001255097 6 6 -0.001121960 0.000870912 -0.000258602 7 1 -0.000315983 0.000164181 0.000075659 8 1 0.000110269 0.000006310 -0.000091210 9 1 0.000029576 0.000054182 -0.000075015 10 1 -0.000262217 0.000123283 0.000014074 11 16 -0.001265794 0.004356390 -0.000451040 12 8 0.003141490 -0.001540905 -0.000153729 13 8 -0.001287119 -0.004629871 0.000884310 14 6 -0.000286784 0.000010069 0.002006978 15 1 -0.000045616 0.000032445 0.000345387 16 1 0.000001421 -0.000043744 0.000247468 17 6 -0.000150873 -0.001160462 0.001889118 18 1 -0.000070060 -0.000181904 0.000305088 19 1 -0.000020830 -0.000125327 0.000239604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629871 RMS 0.001190487 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010281003 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 = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23646 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070532 -1.556110 1.226360 2 6 0 -0.524297 -1.457019 -0.152505 3 6 0 -1.590313 -0.360677 -0.196917 4 6 0 -1.083313 0.928228 0.338895 5 6 0 0.311234 0.818477 0.895423 6 6 0 0.503011 -0.393458 1.741587 7 1 0 0.156737 -2.525406 1.695004 8 1 0 -0.843957 -2.422194 -0.592431 9 1 0 0.674402 1.745287 1.374055 10 1 0 1.004527 -0.283616 2.696799 11 16 0 1.275060 0.470028 -0.690860 12 8 0 0.516332 -1.001894 -1.056733 13 8 0 2.676224 0.388769 -0.312575 14 6 0 -1.731522 2.093571 0.252342 15 1 0 -2.714319 2.197186 -0.185301 16 1 0 -1.336208 3.028075 0.621818 17 6 0 -2.791682 -0.547960 -0.744426 18 1 0 -3.543187 0.226950 -0.816337 19 1 0 -3.116706 -1.491497 -1.160945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504961 0.000000 3 C 2.492625 1.529813 0.000000 4 C 2.879390 2.498674 1.485065 0.000000 5 C 2.409589 2.640860 2.489877 1.505500 0.000000 6 C 1.343226 2.402937 2.853222 2.496162 1.490489 7 H 1.080090 2.240211 3.364164 3.912077 3.441620 8 H 2.212327 1.107827 2.227853 3.485683 3.748349 9 H 3.359419 3.744599 3.468713 2.197431 1.104516 10 H 2.157261 3.439870 3.887508 3.374515 2.222660 11 S 3.038397 2.690914 3.023973 2.613860 1.888564 12 O 2.391319 1.451784 2.363979 2.869148 2.677075 13 O 3.597292 3.698093 4.333403 3.853511 2.690184 14 C 4.185245 3.771999 2.499021 1.336297 2.492442 15 H 4.882153 4.260339 2.793956 2.131952 3.496109 16 H 4.833129 4.623293 3.495502 2.133860 2.769702 17 C 3.618374 2.513523 1.333466 2.504245 3.766211 18 H 4.517840 3.519961 2.131363 2.806659 4.258707 19 H 3.982698 2.781856 2.130253 3.498467 4.616860 6 7 8 9 10 6 C 0.000000 7 H 2.160388 0.000000 8 H 3.373089 2.498880 0.000000 9 H 2.176852 4.313908 4.851842 0.000000 10 H 1.084441 2.597684 4.336985 2.444398 0.000000 11 S 2.694154 3.989438 3.586763 2.500190 3.481006 12 O 2.863733 3.165826 2.020697 3.671610 3.852695 13 O 3.091006 4.344031 4.513481 2.948246 3.507564 14 C 3.660096 5.194395 4.679054 2.677314 4.371768 15 H 4.558021 5.837927 5.000268 3.757557 5.318900 16 H 4.042710 5.849937 5.605546 2.500791 4.555424 17 C 4.130271 4.307469 2.707303 4.664835 5.130605 18 H 4.826967 5.250880 3.788659 4.989110 5.769273 19 H 4.767886 4.465517 2.520871 5.592449 5.772843 11 12 13 14 15 11 S 0.000000 12 O 1.695902 0.000000 13 O 1.453604 2.674481 0.000000 14 C 3.544722 4.043319 4.759591 0.000000 15 H 4.376507 4.629321 5.687225 1.080814 0.000000 16 H 3.883999 4.742372 4.892713 1.079854 1.800280 17 C 4.192560 3.353588 5.564347 3.015820 2.802576 18 H 4.826006 4.248241 6.241878 2.812202 2.228690 19 H 4.832822 3.667361 6.149242 4.094976 3.836689 16 17 18 19 16 H 0.000000 17 C 4.095492 0.000000 18 H 3.845172 1.081858 0.000000 19 H 5.174451 1.081383 1.803802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142415 0.9922752 0.8769015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0276439073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326948157521E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867174 0.000703084 -0.000129988 2 6 0.000924318 0.000317275 -0.001007383 3 6 0.000459341 0.000133566 -0.001002768 4 6 -0.000064740 0.000405383 -0.000693030 5 6 0.000087582 0.000577673 -0.000745797 6 6 -0.000979854 0.000757503 -0.000117406 7 1 -0.000184845 0.000113039 0.000021867 8 1 0.000089462 0.000021110 -0.000076224 9 1 -0.000002141 0.000051001 -0.000051817 10 1 -0.000199038 0.000091301 0.000013097 11 16 0.000081671 0.002410065 -0.000487509 12 8 0.002234938 -0.000617332 -0.000147007 13 8 -0.000654797 -0.003664806 0.000470971 14 6 -0.000615297 -0.000046611 0.001563398 15 1 -0.000063788 0.000012747 0.000218685 16 1 -0.000064668 -0.000048820 0.000217111 17 6 -0.000124965 -0.000954581 0.001518787 18 1 -0.000049073 -0.000161025 0.000240560 19 1 -0.000006935 -0.000100574 0.000194454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664806 RMS 0.000832528 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012486633 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 = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53851 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064488 -1.550007 1.224815 2 6 0 -0.517497 -1.453838 -0.160507 3 6 0 -1.586007 -0.359290 -0.203865 4 6 0 -1.083961 0.930842 0.333808 5 6 0 0.311295 0.823540 0.889421 6 6 0 0.494904 -0.386932 1.740503 7 1 0 0.142276 -2.517817 1.697788 8 1 0 -0.835577 -2.419747 -0.600356 9 1 0 0.673429 1.750684 1.368552 10 1 0 0.986779 -0.274752 2.700315 11 16 0 1.276322 0.476073 -0.692185 12 8 0 0.528464 -1.004144 -1.058286 13 8 0 2.674849 0.366542 -0.309643 14 6 0 -1.738672 2.093532 0.264823 15 1 0 -2.724362 2.197846 -0.165861 16 1 0 -1.345216 3.025453 0.643041 17 6 0 -2.794036 -0.556077 -0.732690 18 1 0 -3.552088 0.213293 -0.794490 19 1 0 -3.118300 -1.502557 -1.143196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505680 0.000000 3 C 2.486577 1.530238 0.000000 4 C 2.875315 2.500386 1.485121 0.000000 5 C 2.409798 2.641154 2.488798 1.505642 0.000000 6 C 1.343106 2.403557 2.848073 2.491613 1.491072 7 H 1.080005 2.240673 3.355962 3.906066 3.441902 8 H 2.213100 1.107981 2.228414 3.487234 3.748821 9 H 3.359469 3.745035 3.468362 2.198012 1.104674 10 H 2.157313 3.440552 3.880804 3.367756 2.223030 11 S 3.041122 2.687940 3.021458 2.613506 1.885070 12 O 2.392862 1.449919 2.369991 2.877848 2.679767 13 O 3.583532 3.677920 4.323530 3.855012 2.689421 14 C 4.177122 3.775713 2.501862 1.336134 2.491058 15 H 4.874224 4.266740 2.799329 2.132108 3.495362 16 H 4.822920 4.625458 3.497387 2.133372 2.766434 17 C 3.604286 2.513165 1.333310 2.504536 3.765324 18 H 4.501826 3.519943 2.131235 2.807060 4.258367 19 H 3.967350 2.780688 2.130100 3.498787 4.615667 6 7 8 9 10 6 C 0.000000 7 H 2.160287 0.000000 8 H 3.373742 2.499456 0.000000 9 H 2.177068 4.314003 4.852442 0.000000 10 H 1.084327 2.597997 4.337789 2.444213 0.000000 11 S 2.696917 3.995173 3.585292 2.496948 3.486636 12 O 2.866234 3.168011 2.018475 3.674185 3.856054 13 O 3.085933 4.331654 4.491215 2.955989 3.510084 14 C 3.649548 5.182268 4.683354 2.674695 4.355282 15 H 4.547414 5.824799 5.007839 3.754912 5.301064 16 H 4.029248 5.835492 5.608562 2.495261 4.534527 17 C 4.118546 4.286907 2.706721 4.664727 5.114610 18 H 4.812962 5.226733 3.788141 4.989721 5.749188 19 H 4.755585 4.442218 2.519273 5.591929 5.756020 11 12 13 14 15 11 S 0.000000 12 O 1.698341 0.000000 13 O 1.454033 2.654471 0.000000 14 C 3.552777 4.060310 4.774062 0.000000 15 H 4.387139 4.650810 5.703141 1.080720 0.000000 16 H 3.892895 4.758449 4.913078 1.079969 1.800361 17 C 4.199379 3.368350 5.562274 3.021466 2.812515 18 H 4.836637 4.266455 6.247663 2.818851 2.240257 19 H 4.840566 3.681645 6.144014 4.100945 3.847513 16 17 18 19 16 H 0.000000 17 C 4.101106 0.000000 18 H 3.852924 1.081847 0.000000 19 H 5.180478 1.081429 1.803860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168056 0.9922143 0.8763782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618043536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331319645653E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476348 0.000584991 -0.000208015 2 6 0.000582509 0.000328794 -0.000708362 3 6 0.000131150 0.000127222 -0.000673203 4 6 -0.000208292 0.000388686 -0.000461440 5 6 -0.000032735 0.000500221 -0.000556360 6 6 -0.000738176 0.000652092 -0.000108140 7 1 -0.000098055 0.000077567 -0.000002925 8 1 0.000060649 0.000023749 -0.000054541 9 1 -0.000011094 0.000047187 -0.000047130 10 1 -0.000149300 0.000073496 -0.000000994 11 16 0.000891764 0.001161409 -0.000196350 12 8 0.001294690 -0.000077975 -0.000257026 13 8 -0.000187457 -0.002726589 0.000322020 14 6 -0.000760156 -0.000158063 0.001161162 15 1 -0.000075177 -0.000019428 0.000156978 16 1 -0.000093004 -0.000048338 0.000154120 17 6 -0.000105625 -0.000725814 0.001156782 18 1 -0.000027606 -0.000135153 0.000177087 19 1 0.000002264 -0.000074054 0.000146338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726589 RMS 0.000585309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017204292 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84039 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060276 -1.543151 1.222130 2 6 0 -0.511870 -1.449848 -0.168101 3 6 0 -1.583399 -0.357799 -0.209628 4 6 0 -1.085875 0.933743 0.329057 5 6 0 0.310642 0.829499 0.882781 6 6 0 0.487161 -0.379251 1.738733 7 1 0 0.132395 -2.509768 1.698300 8 1 0 -0.828071 -2.416578 -0.607795 9 1 0 0.671459 1.757474 1.361436 10 1 0 0.969936 -0.264610 2.702738 11 16 0 1.280802 0.479815 -0.692867 12 8 0 0.537185 -1.003267 -1.061396 13 8 0 2.676130 0.344004 -0.305854 14 6 0 -1.749337 2.092263 0.277369 15 1 0 -2.738445 2.194598 -0.145823 16 1 0 -1.359533 3.022680 0.663112 17 6 0 -2.797232 -0.564480 -0.720787 18 1 0 -3.561831 0.199025 -0.773289 19 1 0 -3.119930 -1.514068 -1.125408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506253 0.000000 3 C 2.481261 1.530513 0.000000 4 C 2.871627 2.501630 1.485192 0.000000 5 C 2.409836 2.641269 2.488057 1.505900 0.000000 6 C 1.343046 2.404216 2.843200 2.487083 1.491606 7 H 1.079949 2.240974 3.348897 3.900869 3.442027 8 H 2.213744 1.108098 2.228818 3.488382 3.749067 9 H 3.359624 3.745219 3.467998 2.198309 1.104733 10 H 2.157394 3.441258 3.874284 3.361066 2.223507 11 S 3.041265 2.685638 3.023039 2.617544 1.883124 12 O 2.394454 1.448422 2.374662 2.884388 2.681451 13 O 3.569144 3.660632 4.318030 3.860517 2.691486 14 C 4.169353 3.778401 2.503499 1.336047 2.490905 15 H 4.865686 4.270845 2.802308 2.132195 3.495491 16 H 4.814060 4.627413 3.498490 2.133105 2.765462 17 C 3.591389 2.512413 1.333188 2.505113 3.764769 18 H 4.487374 3.519559 2.131187 2.808084 4.258651 19 H 3.952909 2.778945 2.129915 3.499233 4.614537 6 7 8 9 10 6 C 0.000000 7 H 2.160231 0.000000 8 H 3.374423 2.499851 0.000000 9 H 2.177593 4.314328 4.852749 0.000000 10 H 1.084214 2.598289 4.338597 2.444790 0.000000 11 S 2.698248 3.996765 3.583808 2.494768 3.490120 12 O 2.869255 3.170067 2.016712 3.675573 3.860258 13 O 3.081400 4.316392 4.471176 2.965882 3.511856 14 C 3.639490 5.170943 4.686352 2.673488 4.339552 15 H 4.536605 5.811504 5.012574 3.753713 5.283379 16 H 4.017508 5.822839 5.610988 2.492656 4.515836 17 C 4.107406 4.268354 2.705666 4.664648 5.099215 18 H 4.799894 5.205153 3.787111 4.990647 5.730151 19 H 4.743650 4.420675 2.516955 5.591244 5.739586 11 12 13 14 15 11 S 0.000000 12 O 1.699504 0.000000 13 O 1.454361 2.638384 0.000000 14 C 3.566943 4.074652 4.793884 0.000000 15 H 4.403871 4.668444 5.724329 1.080694 0.000000 16 H 3.908479 4.772811 4.939715 1.080009 1.800415 17 C 4.209714 3.380368 5.563741 3.025340 2.818962 18 H 4.851432 4.281407 6.257130 2.823715 2.248107 19 H 4.850680 3.693170 6.141532 4.105110 3.854779 16 17 18 19 16 H 0.000000 17 C 4.104859 0.000000 18 H 3.858288 1.081807 0.000000 19 H 5.184581 1.081466 1.803871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212336 0.9907743 0.8749776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0678952728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334458522620E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204211 0.000472940 -0.000211261 2 6 0.000319067 0.000277436 -0.000463170 3 6 -0.000074771 0.000077161 -0.000402911 4 6 -0.000255178 0.000328651 -0.000315390 5 6 -0.000053323 0.000412206 -0.000464209 6 6 -0.000454732 0.000539625 -0.000147527 7 1 -0.000043607 0.000053773 -0.000009731 8 1 0.000038299 0.000019571 -0.000035084 9 1 -0.000012940 0.000041093 -0.000045742 10 1 -0.000096548 0.000058996 -0.000015566 11 16 0.001215932 0.000448398 -0.000024207 12 8 0.000576788 0.000216046 -0.000349679 13 8 0.000032353 -0.001943434 0.000383544 14 6 -0.000720955 -0.000254916 0.000818468 15 1 -0.000065045 -0.000042295 0.000120076 16 1 -0.000090113 -0.000041943 0.000097804 17 6 -0.000101461 -0.000511920 0.000837273 18 1 -0.000012354 -0.000102234 0.000121852 19 1 0.000002800 -0.000049155 0.000105458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943434 RMS 0.000429126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022970029 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 = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14207 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058382 -1.535804 1.218597 2 6 0 -0.507710 -1.445566 -0.174785 3 6 0 -1.582702 -0.356712 -0.213750 4 6 0 -1.088695 0.936362 0.324659 5 6 0 0.309725 0.836061 0.875139 6 6 0 0.481367 -0.370727 1.735705 7 1 0 0.127442 -2.501367 1.697284 8 1 0 -0.821693 -2.413314 -0.614001 9 1 0 0.668839 1.765424 1.352423 10 1 0 0.956976 -0.253427 2.702819 11 16 0 1.287823 0.481558 -0.693183 12 8 0 0.541623 -0.999432 -1.066337 13 8 0 2.679053 0.322094 -0.299302 14 6 0 -1.762150 2.089653 0.289193 15 1 0 -2.755285 2.187746 -0.125540 16 1 0 -1.376815 3.019700 0.680243 17 6 0 -2.801293 -0.572545 -0.709339 18 1 0 -3.571676 0.185549 -0.753979 19 1 0 -3.122246 -1.525065 -1.108472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506690 0.000000 3 C 2.476899 1.530598 0.000000 4 C 2.868190 2.502113 1.485250 0.000000 5 C 2.409747 2.641280 2.487904 1.506209 0.000000 6 C 1.343027 2.404896 2.839181 2.482866 1.492104 7 H 1.079919 2.241156 3.343081 3.896290 3.442032 8 H 2.214265 1.108166 2.229113 3.488939 3.749144 9 H 3.359862 3.745275 3.467823 2.198311 1.104753 10 H 2.157516 3.441962 3.868721 3.354998 2.224036 11 S 3.039107 2.684488 3.028608 2.625012 1.882015 12 O 2.396276 1.447411 2.377552 2.887924 2.681817 13 O 3.552987 3.646311 4.316325 3.868150 2.693917 14 C 4.161979 3.779771 2.503969 1.335994 2.491484 15 H 4.856774 4.272584 2.803034 2.132173 3.496097 16 H 4.806478 4.628717 3.498825 2.133015 2.765986 17 C 3.580858 2.511660 1.333100 2.505782 3.764727 18 H 4.475649 3.519075 2.131176 2.809337 4.259397 19 H 3.941035 2.777389 2.129735 3.499688 4.613898 6 7 8 9 10 6 C 0.000000 7 H 2.160178 0.000000 8 H 3.375091 2.500130 0.000000 9 H 2.178346 4.314806 4.852871 0.000000 10 H 1.084100 2.598549 4.339362 2.445885 0.000000 11 S 2.697454 3.994829 3.582821 2.493182 3.490343 12 O 2.872340 3.172532 2.015515 3.675733 3.864657 13 O 3.074261 4.297559 4.453843 2.975291 3.508491 14 C 3.630322 5.160499 4.687956 2.673068 4.325421 15 H 4.526138 5.798327 5.014691 3.753313 5.266861 16 H 4.007722 5.812001 5.612563 2.491934 4.500085 17 C 4.098149 4.253197 2.704872 4.664631 5.086181 18 H 4.789063 5.187648 3.786302 4.991483 5.714091 19 H 4.733695 4.402943 2.515160 5.590675 5.725649 11 12 13 14 15 11 S 0.000000 12 O 1.699820 0.000000 13 O 1.454680 2.627429 0.000000 14 C 3.585160 4.085007 4.816106 0.000000 15 H 4.424932 4.681112 5.748294 1.080714 0.000000 16 H 3.927946 4.783761 4.968567 1.079995 1.800448 17 C 4.222826 3.388918 5.568008 3.027240 2.821727 18 H 4.868885 4.291966 6.268731 2.826341 2.251716 19 H 4.862891 3.701621 6.141810 4.107252 3.858210 16 17 18 19 16 H 0.000000 17 C 4.106617 0.000000 18 H 3.860935 1.081753 0.000000 19 H 5.186610 1.081487 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274632 0.9883815 0.8729826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629510986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000650 -0.000003 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336741399453E-01 A.U. after 13 cycles NFock= 12 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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026164 0.000364658 -0.000185103 2 6 0.000159527 0.000212006 -0.000291285 3 6 -0.000154161 0.000027410 -0.000215526 4 6 -0.000248721 0.000256387 -0.000212625 5 6 -0.000048318 0.000325196 -0.000390019 6 6 -0.000211564 0.000422615 -0.000177188 7 1 -0.000010404 0.000037061 -0.000009935 8 1 0.000024210 0.000014432 -0.000020920 9 1 -0.000012229 0.000032704 -0.000042581 10 1 -0.000049147 0.000045733 -0.000020492 11 16 0.001162980 0.000099183 0.000013998 12 8 0.000158365 0.000329742 -0.000377065 13 8 0.000043809 -0.001361014 0.000498273 14 6 -0.000572531 -0.000278038 0.000542515 15 1 -0.000040126 -0.000048154 0.000091110 16 1 -0.000071507 -0.000032619 0.000057828 17 6 -0.000098446 -0.000346238 0.000584935 18 1 -0.000006005 -0.000070388 0.000080613 19 1 0.000000432 -0.000030679 0.000073466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361014 RMS 0.000325643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027847920 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44396 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059101 -1.528374 1.214378 2 6 0 -0.504720 -1.441343 -0.180484 3 6 0 -1.583505 -0.356212 -0.216240 4 6 0 -1.092072 0.938490 0.320708 5 6 0 0.308682 0.842877 0.866773 6 6 0 0.478328 -0.361879 1.731369 7 1 0 0.127601 -2.493014 1.694987 8 1 0 -0.816280 -2.410281 -0.618848 9 1 0 0.665849 1.774045 1.342009 10 1 0 0.949435 -0.241846 2.700238 11 16 0 1.296042 0.481905 -0.693490 12 8 0 0.542331 -0.993383 -1.072928 13 8 0 2.682003 0.301148 -0.288990 14 6 0 -1.775350 2.086292 0.299527 15 1 0 -2.772660 2.179034 -0.106397 16 1 0 -1.394381 3.016760 0.693735 17 6 0 -2.805917 -0.580009 -0.698570 18 1 0 -3.581129 0.173430 -0.736734 19 1 0 -3.125271 -1.535115 -1.092786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507020 0.000000 3 C 2.473618 1.530543 0.000000 4 C 2.865181 2.501955 1.485285 0.000000 5 C 2.409555 2.641218 2.488193 1.506466 0.000000 6 C 1.343035 2.405579 2.836260 2.479331 1.492563 7 H 1.079911 2.241258 3.338651 3.892488 3.441933 8 H 2.214671 1.108185 2.229333 3.488996 3.749087 9 H 3.360121 3.745256 3.467814 2.198067 1.104758 10 H 2.157691 3.442662 3.864545 3.350090 2.224586 11 S 3.034997 2.684176 3.036774 2.634417 1.881383 12 O 2.398228 1.446873 2.378882 2.888880 2.681210 13 O 3.533679 3.633628 4.316477 3.875768 2.694794 14 C 4.155476 3.780095 2.503727 1.335953 2.492196 15 H 4.848525 4.272724 2.802433 2.132075 3.496719 16 H 4.800200 4.629301 3.498680 2.133014 2.766971 17 C 3.573107 2.511138 1.333049 2.506398 3.765054 18 H 4.467018 3.518692 2.131182 2.810499 4.260285 19 H 3.932337 2.776396 2.129598 3.500083 4.613757 6 7 8 9 10 6 C 0.000000 7 H 2.160109 0.000000 8 H 3.375720 2.500318 0.000000 9 H 2.179206 4.315334 4.852861 0.000000 10 H 1.084000 2.598788 4.340069 2.447248 0.000000 11 S 2.694544 3.990015 3.582208 2.491992 3.487311 12 O 2.875236 3.175256 2.014848 3.675029 3.868763 13 O 3.062294 4.274164 4.438315 2.982358 3.497444 14 C 3.622538 5.151561 4.688539 2.672774 4.313710 15 H 4.516918 5.786582 5.015162 3.753031 5.252794 16 H 3.999866 5.803149 5.613363 2.491816 4.487542 17 C 4.091265 4.241960 2.704608 4.664622 5.076309 18 H 4.780929 5.174734 3.786007 4.991990 5.701863 19 H 4.726337 4.389809 2.514354 5.590292 5.715138 11 12 13 14 15 11 S 0.000000 12 O 1.699567 0.000000 13 O 1.455053 2.620795 0.000000 14 C 3.604662 4.091415 4.837467 0.000000 15 H 4.447389 4.689092 5.771754 1.080741 0.000000 16 H 3.948197 4.790949 4.995718 1.079957 1.800458 17 C 4.237187 3.394376 5.573281 3.027776 2.822073 18 H 4.887108 4.298535 6.280415 2.827316 2.252420 19 H 4.876045 3.707449 6.143483 4.107969 3.859041 16 17 18 19 16 H 0.000000 17 C 4.107030 0.000000 18 H 3.861688 1.081703 0.000000 19 H 5.187215 1.081489 1.803803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348707 0.9857296 0.8708327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658559170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338415997621E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072696 0.000263828 -0.000155929 2 6 0.000081365 0.000153728 -0.000186323 3 6 -0.000153356 -0.000002537 -0.000101996 4 6 -0.000207666 0.000186961 -0.000138365 5 6 -0.000039792 0.000244200 -0.000304822 6 6 -0.000059855 0.000307508 -0.000172220 7 1 0.000007852 0.000024818 -0.000009584 8 1 0.000015890 0.000010759 -0.000012265 9 1 -0.000010683 0.000023390 -0.000035635 10 1 -0.000017838 0.000033130 -0.000018142 11 16 0.000931153 -0.000040281 0.000020646 12 8 -0.000026898 0.000330023 -0.000342515 13 8 -0.000043139 -0.000941889 0.000524437 14 6 -0.000399170 -0.000232298 0.000327619 15 1 -0.000016204 -0.000041267 0.000064633 16 1 -0.000049874 -0.000022329 0.000031083 17 6 -0.000080767 -0.000232021 0.000405705 18 1 -0.000003125 -0.000046743 0.000053233 19 1 -0.000000587 -0.000018979 0.000050440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941889 RMS 0.000244445 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032072438 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74627 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062224 -1.521244 1.209476 2 6 0 -0.502356 -1.437292 -0.185546 3 6 0 -1.585164 -0.356220 -0.217377 4 6 0 -1.095683 0.940234 0.317165 5 6 0 0.307483 0.849672 0.858309 6 6 0 0.477687 -0.353219 1.726116 7 1 0 0.132360 -2.485172 1.691297 8 1 0 -0.811456 -2.407476 -0.622855 9 1 0 0.662590 1.782818 1.331196 10 1 0 0.946558 -0.230592 2.695656 11 16 0 1.304370 0.481554 -0.693783 12 8 0 0.540505 -0.985840 -1.080802 13 8 0 2.683925 0.280938 -0.275429 14 6 0 -1.787707 2.082907 0.307713 15 1 0 -2.788880 2.170116 -0.089884 16 1 0 -1.410549 3.014271 0.703344 17 6 0 -2.810777 -0.587072 -0.688061 18 1 0 -3.590145 0.162280 -0.720601 19 1 0 -3.128688 -1.544473 -1.077832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507277 0.000000 3 C 2.471250 1.530426 0.000000 4 C 2.862837 2.501477 1.485302 0.000000 5 C 2.409297 2.641151 2.488652 1.506623 0.000000 6 C 1.343059 2.406274 2.834172 2.476622 1.492986 7 H 1.079920 2.241307 3.335470 3.889695 3.441761 8 H 2.214986 1.108169 2.229503 3.488779 3.748984 9 H 3.360369 3.745226 3.467847 2.197665 1.104755 10 H 2.157907 3.443372 3.861498 3.346461 2.225137 11 S 3.029277 2.684127 3.046019 2.644363 1.881033 12 O 2.400163 1.446669 2.379158 2.888110 2.680215 13 O 3.510857 3.621157 4.316765 3.882173 2.693751 14 C 4.150340 3.779846 2.503215 1.335923 2.492759 15 H 4.841825 4.272088 2.801350 2.131952 3.497157 16 H 4.795428 4.629402 3.498347 2.133051 2.767876 17 C 3.567556 2.510817 1.333028 2.506929 3.765506 18 H 4.460857 3.518431 2.131203 2.811497 4.261099 19 H 3.926097 2.775839 2.129506 3.500414 4.613875 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.376319 2.500425 0.000000 9 H 2.180093 4.315849 4.852802 0.000000 10 H 1.083921 2.598997 4.340733 2.448716 0.000000 11 S 2.690012 3.982923 3.581654 2.491125 3.481879 12 O 2.878010 3.177910 2.014588 3.673976 3.872585 13 O 3.045623 4.246157 4.423343 2.987085 3.479576 14 C 3.616433 5.144736 4.688556 2.672364 4.304737 15 H 4.509495 5.777366 5.014839 3.752615 5.241768 16 H 3.993932 5.796593 5.613649 2.491703 4.478214 17 C 4.086188 4.233932 2.704700 4.664553 5.068944 18 H 4.774874 5.165588 3.786068 4.992171 5.692701 19 H 4.720927 4.380345 2.514227 5.589998 5.707288 11 12 13 14 15 11 S 0.000000 12 O 1.698975 0.000000 13 O 1.455486 2.616791 0.000000 14 C 3.623295 4.094600 4.856196 0.000000 15 H 4.468851 4.693270 5.792669 1.080757 0.000000 16 H 3.967040 4.794859 5.019345 1.079913 1.800446 17 C 4.251638 3.397698 5.578122 3.027710 2.821415 18 H 4.904991 4.302348 6.290963 2.827547 2.251940 19 H 4.889201 3.711477 6.145115 4.108023 3.858715 16 17 18 19 16 H 0.000000 17 C 4.106863 0.000000 18 H 3.861621 1.081667 0.000000 19 H 5.187171 1.081483 1.803764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427789 0.9833358 0.8688319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0863947049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339609384190E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100458 0.000172410 -0.000123690 2 6 0.000046044 0.000106467 -0.000123141 3 6 -0.000126152 -0.000017237 -0.000042823 4 6 -0.000149284 0.000123690 -0.000086575 5 6 -0.000029638 0.000165599 -0.000208471 6 6 0.000003813 0.000197358 -0.000135148 7 1 0.000013843 0.000016074 -0.000009502 8 1 0.000010987 0.000008444 -0.000007883 9 1 -0.000008681 0.000014278 -0.000025583 10 1 -0.000003513 0.000021116 -0.000013539 11 16 0.000674504 -0.000069301 0.000043791 12 8 -0.000076400 0.000275150 -0.000263955 13 8 -0.000133798 -0.000618531 0.000425076 14 6 -0.000242572 -0.000158334 0.000161905 15 1 -0.000000296 -0.000029153 0.000039858 16 1 -0.000030835 -0.000013182 0.000012970 17 6 -0.000049238 -0.000152184 0.000285682 18 1 0.000000595 -0.000031591 0.000036123 19 1 0.000000162 -0.000011072 0.000034904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674504 RMS 0.000172545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038774679 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04896 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067058 -1.514807 1.203767 2 6 0 -0.500164 -1.433377 -0.190566 3 6 0 -1.587258 -0.356673 -0.217416 4 6 0 -1.099233 0.941716 0.313777 5 6 0 0.306054 0.856140 0.850424 6 6 0 0.478426 -0.345316 1.720454 7 1 0 0.140417 -2.478343 1.685933 8 1 0 -0.806736 -2.404683 -0.627066 9 1 0 0.658933 1.791176 1.321202 10 1 0 0.946349 -0.220516 2.690105 11 16 0 1.312369 0.481216 -0.693728 12 8 0 0.537232 -0.977005 -1.089631 13 8 0 2.684637 0.261144 -0.259900 14 6 0 -1.798450 2.080019 0.312782 15 1 0 -2.802822 2.162007 -0.077809 16 1 0 -1.424438 3.012643 0.708318 17 6 0 -2.815946 -0.594251 -0.676592 18 1 0 -3.599222 0.151205 -0.703455 19 1 0 -3.132587 -1.553830 -1.061990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507493 0.000000 3 C 2.469371 1.530289 0.000000 4 C 2.861262 2.500862 1.485311 0.000000 5 C 2.409017 2.641124 2.489142 1.506699 0.000000 6 C 1.343094 2.406972 2.832405 2.474712 1.493372 7 H 1.079939 2.241327 3.333029 3.887975 3.441554 8 H 2.215252 1.108131 2.229657 3.488427 3.748899 9 H 3.360600 3.745222 3.467848 2.197187 1.104738 10 H 2.158135 3.444082 3.858935 3.343968 2.225667 11 S 3.022481 2.684047 3.055612 2.653855 1.880862 12 O 2.402076 1.446645 2.378871 2.886011 2.679119 13 O 3.485405 3.608208 4.316548 3.887153 2.691561 14 C 4.146896 3.779267 2.502635 1.335904 2.493165 15 H 4.837107 4.271034 2.800149 2.131822 3.497429 16 H 4.792477 4.629187 3.497969 2.133110 2.768628 17 C 3.562988 2.510618 1.333027 2.507415 3.765938 18 H 4.455861 3.518255 2.131238 2.812404 4.261767 19 H 3.920829 2.775525 2.129444 3.500716 4.614058 6 7 8 9 10 6 C 0.000000 7 H 2.159919 0.000000 8 H 3.376905 2.500498 0.000000 9 H 2.180959 4.316327 4.852748 0.000000 10 H 1.083859 2.599168 4.341373 2.450185 0.000000 11 S 2.684565 3.974323 3.580986 2.490565 3.475158 12 O 2.880811 3.180445 2.014567 3.672840 3.876346 13 O 3.026048 4.214749 4.408076 2.990712 3.457770 14 C 3.612195 5.140371 4.688215 2.671904 4.298610 15 H 4.504110 5.771160 5.014050 3.752132 5.233932 16 H 3.990138 5.792705 5.613575 2.491595 4.472295 17 C 4.081750 4.227459 2.705003 4.664356 5.062528 18 H 4.769600 5.158353 3.786341 4.992056 5.684773 19 H 4.716134 4.372455 2.514496 5.589659 5.700321 11 12 13 14 15 11 S 0.000000 12 O 1.698230 0.000000 13 O 1.455940 2.613966 0.000000 14 C 3.639564 4.094822 4.871790 0.000000 15 H 4.487673 4.693947 5.810219 1.080762 0.000000 16 H 3.982960 4.795629 5.039117 1.079870 1.800422 17 C 4.266134 3.400132 5.582271 3.027520 2.820579 18 H 4.922675 4.304909 6.300454 2.827692 2.251446 19 H 4.902516 3.714978 6.146347 4.107893 3.858083 16 17 18 19 16 H 0.000000 17 C 4.106574 0.000000 18 H 3.861426 1.081641 0.000000 19 H 5.186949 1.081474 1.803730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508046 0.9813876 0.8670517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1243869541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340375541269E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075160 0.000090028 -0.000085005 2 6 0.000024820 0.000067358 -0.000081783 3 6 -0.000104894 -0.000025521 -0.000020550 4 6 -0.000086587 0.000065508 -0.000051944 5 6 -0.000016223 0.000087871 -0.000111932 6 6 0.000010655 0.000093533 -0.000081310 7 1 0.000010958 0.000009670 -0.000008727 8 1 0.000007421 0.000006878 -0.000006025 9 1 -0.000006043 0.000006018 -0.000014229 10 1 0.000000000 0.000009918 -0.000008107 11 16 0.000445353 -0.000051019 0.000076496 12 8 -0.000058043 0.000194247 -0.000159142 13 8 -0.000186200 -0.000336472 0.000242976 14 6 -0.000111626 -0.000081856 0.000036698 15 1 0.000008059 -0.000016090 0.000017821 16 1 -0.000015274 -0.000006129 0.000000572 17 6 -0.000006824 -0.000087540 0.000204329 18 1 0.000007099 -0.000022246 0.000025333 19 1 0.000002190 -0.000004156 0.000024530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445353 RMS 0.000106711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056235211 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35158 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072464 -1.510273 1.196726 2 6 0 -0.497946 -1.429658 -0.196558 3 6 0 -1.589713 -0.357725 -0.216256 4 6 0 -1.102163 0.942889 0.309961 5 6 0 0.304252 0.861330 0.844372 6 6 0 0.479154 -0.339775 1.714946 7 1 0 0.149794 -2.474035 1.677854 8 1 0 -0.801749 -2.401529 -0.633607 9 1 0 0.654523 1.797665 1.314428 10 1 0 0.946312 -0.213950 2.684779 11 16 0 1.319781 0.481835 -0.692567 12 8 0 0.533448 -0.966562 -1.099137 13 8 0 2.684504 0.242805 -0.243922 14 6 0 -1.805705 2.078502 0.311456 15 1 0 -2.811875 2.156340 -0.075320 16 1 0 -1.433754 3.012818 0.704830 17 6 0 -2.822316 -0.602336 -0.661085 18 1 0 -3.609664 0.139039 -0.680429 19 1 0 -3.138326 -1.564179 -1.041295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467330 1.530158 0.000000 4 C 2.860787 2.500124 1.485330 0.000000 5 C 2.408813 2.641152 2.489604 1.506735 0.000000 6 C 1.343135 2.407575 2.830207 2.473817 1.493701 7 H 1.079954 2.241364 3.330511 3.887659 3.441396 8 H 2.215560 1.108080 2.229844 3.487936 3.748855 9 H 3.360818 3.745248 3.467750 2.196712 1.104701 10 H 2.158325 3.444697 3.855918 3.342796 2.226110 11 S 3.015580 2.684020 3.065434 2.661474 1.880824 12 O 2.403979 1.446679 2.378649 2.882149 2.677863 13 O 3.459986 3.595464 4.316286 3.890469 2.689342 14 C 4.146146 3.778294 2.502066 1.335886 2.493476 15 H 4.835449 4.269468 2.798940 2.131671 3.497589 16 H 4.792599 4.628588 3.497611 2.133185 2.769302 17 C 3.557466 2.510567 1.333049 2.507902 3.766185 18 H 4.449945 3.518200 2.131298 2.813291 4.262095 19 H 3.914182 2.775479 2.129419 3.501034 4.614128 6 7 8 9 10 6 C 0.000000 7 H 2.159842 0.000000 8 H 3.377461 2.500709 0.000000 9 H 2.181702 4.316741 4.852711 0.000000 10 H 1.083811 2.599293 4.341994 2.451448 0.000000 11 S 2.679144 3.965468 3.580246 2.490382 3.468438 12 O 2.883552 3.182978 2.014598 3.671635 3.880065 13 O 3.006681 4.183204 4.392986 2.994473 3.436165 14 C 3.610876 5.139709 4.687404 2.671618 4.296696 15 H 4.501834 5.769356 5.012631 3.751794 5.230716 16 H 3.989916 5.793095 5.613020 2.491808 4.471794 17 C 4.076047 4.219873 2.705650 4.663804 5.054524 18 H 4.762931 5.150065 3.786960 4.991371 5.675046 19 H 4.709797 4.362722 2.515344 5.589019 5.691311 11 12 13 14 15 11 S 0.000000 12 O 1.697490 0.000000 13 O 1.456326 2.611705 0.000000 14 C 3.650489 4.090700 4.882643 0.000000 15 H 4.500616 4.689553 5.822390 1.080756 0.000000 16 H 3.992561 4.791622 5.053034 1.079831 1.800390 17 C 4.281751 3.403778 5.586892 3.027578 2.820199 18 H 4.941364 4.308485 6.310139 2.828360 2.252139 19 H 4.917571 3.720540 6.148687 4.107912 3.857712 16 17 18 19 16 H 0.000000 17 C 4.106478 0.000000 18 H 3.861622 1.081632 0.000000 19 H 5.186851 1.081464 1.803701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586142 0.9800169 0.8654242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734391833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000272 -0.000057 0.000140 Rot= 1.000000 0.000088 -0.000152 -0.000143 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) = -0.340755643978E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027088 0.000024045 -0.000041018 2 6 0.000001430 0.000035596 -0.000050851 3 6 -0.000120294 -0.000035310 -0.000029592 4 6 -0.000028463 0.000006103 -0.000028912 5 6 0.000000115 0.000018230 -0.000030707 6 6 -0.000004249 0.000004550 -0.000028834 7 1 0.000004070 0.000005052 -0.000006479 8 1 0.000003358 0.000006098 -0.000004524 9 1 -0.000002564 -0.000000218 -0.000003698 10 1 -0.000000577 0.000000634 -0.000002598 11 16 0.000239455 -0.000029240 0.000089348 12 8 -0.000016091 0.000100334 -0.000047915 13 8 -0.000184197 -0.000086451 0.000052823 14 6 -0.000016234 -0.000009846 -0.000040406 15 1 0.000006688 -0.000003361 0.000000091 16 1 -0.000003595 -0.000001622 -0.000006472 17 6 0.000065172 -0.000020822 0.000144527 18 1 0.000021529 -0.000018177 0.000017785 19 1 0.000007360 0.000004407 0.000017434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239455 RMS 0.000056134 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 = 0.000000046 at pt 39 Maximum DWI gradient std dev = 0.123562478 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29895 NET REACTION COORDINATE UP TO THIS POINT = 6.65053 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000721 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065931 -1.598932 1.202089 2 6 0 -0.750288 -1.560494 0.090366 3 6 0 -1.612698 -0.375261 -0.159755 4 6 0 -1.104333 0.915482 0.378572 5 6 0 0.142840 0.825121 1.166356 6 6 0 0.519939 -0.368679 1.748342 7 1 0 0.476052 -2.534654 1.570349 8 1 0 -0.951451 -2.455707 -0.500116 9 1 0 0.564950 1.767412 1.521176 10 1 0 1.263709 -0.387964 2.547810 11 16 0 1.350571 0.372628 -0.776829 12 8 0 0.614519 -0.827190 -1.164653 13 8 0 2.708202 0.491034 -0.349788 14 6 0 -1.727712 2.088868 0.193073 15 1 0 -2.646861 2.196703 -0.362564 16 1 0 -1.367370 3.023625 0.594752 17 6 0 -2.782581 -0.510075 -0.799790 18 1 0 -3.465651 0.309027 -0.975649 19 1 0 -3.141233 -1.451345 -1.191669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379717 0.000000 3 C 2.483906 1.486973 0.000000 4 C 2.893091 2.517711 1.488035 0.000000 5 C 2.425536 2.765247 2.506272 1.477906 0.000000 6 C 1.420576 2.404742 2.861646 2.482659 1.380605 7 H 1.085997 2.154819 3.466860 3.977611 3.400343 8 H 2.160239 1.091119 2.209377 3.487173 3.839066 9 H 3.418056 3.853833 3.486937 2.194957 1.091782 10 H 2.170732 3.386745 3.950289 3.465859 2.153215 11 S 3.074648 2.983722 3.117865 2.766984 2.332237 12 O 2.549118 1.993868 2.484866 2.893597 2.895897 13 O 3.709161 4.045202 4.410981 3.904624 2.998564 14 C 4.223167 3.779385 2.491916 1.341584 2.458313 15 H 4.920795 4.233045 2.779500 2.137803 3.464284 16 H 4.877627 4.652885 3.490256 2.135459 2.727798 17 C 3.647897 2.454785 1.340316 2.497452 3.769159 18 H 4.566720 3.464779 2.137140 2.788822 4.227972 19 H 4.004718 2.715169 2.135234 3.495210 4.639797 6 7 8 9 10 6 C 0.000000 7 H 2.173720 0.000000 8 H 3.402387 2.516112 0.000000 9 H 2.148608 4.303266 4.921364 0.000000 10 H 1.092115 2.486788 4.297946 2.487546 0.000000 11 S 2.759705 3.837488 3.657233 2.800617 3.411637 12 O 2.950376 3.227204 2.354982 3.734716 3.794305 13 O 3.151150 4.221873 4.700951 3.118201 3.354887 14 C 3.675641 5.303812 4.662215 2.668988 4.541815 15 H 4.589742 5.989531 4.953610 3.748133 5.517548 16 H 4.049744 5.936705 5.603106 2.483988 4.730322 17 C 4.173680 4.509453 2.688554 4.666883 5.252979 18 H 4.874868 5.486862 3.767106 4.960521 5.938636 19 H 4.818715 4.678360 2.506418 5.608540 5.875201 11 12 13 14 15 11 S 0.000000 12 O 1.460049 0.000000 13 O 1.428126 2.604847 0.000000 14 C 3.655410 3.979053 4.746062 0.000000 15 H 4.413427 4.519279 5.620157 1.079442 0.000000 16 H 4.036858 4.674630 4.890445 1.079334 1.799264 17 C 4.226421 3.431322 5.599412 2.975404 2.745221 18 H 4.820744 4.239634 6.208163 2.748486 2.147000 19 H 4.865725 3.807358 6.220731 4.055695 3.773602 16 17 18 19 16 H 0.000000 17 C 4.053962 0.000000 18 H 3.773325 1.080945 0.000000 19 H 5.134515 1.080828 1.803004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525448 0.9380827 0.8570540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4258224819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= 0.008347 0.000049 -0.007840 Rot= 0.999999 -0.000733 0.000756 0.000749 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612868074762E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157167 -0.000296757 0.000253695 2 6 -0.002899281 -0.001174494 0.002458368 3 6 -0.000302499 -0.000327452 0.000437554 4 6 -0.000147474 -0.000160693 0.000254699 5 6 -0.001680626 0.000434941 0.002334500 6 6 0.000098084 0.000092809 0.000271555 7 1 0.000105967 0.000077795 -0.000093351 8 1 -0.000296756 -0.000125280 0.000241891 9 1 -0.000122483 0.000023733 0.000147873 10 1 0.000063350 -0.000024740 -0.000133938 11 16 0.002367953 -0.000227263 -0.002273183 12 8 0.002417107 0.001041118 -0.003242766 13 8 0.000279668 0.000503131 -0.000137945 14 6 0.000116794 -0.000096810 -0.000174643 15 1 0.000044914 0.000000066 -0.000073003 16 1 -0.000008420 -0.000008714 0.000008213 17 6 0.000076625 0.000219827 -0.000193742 18 1 0.000074195 0.000031909 -0.000117342 19 1 -0.000029949 0.000016871 0.000031565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242766 RMS 0.000974285 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 = 0.000006044 at pt 18 Maximum DWI gradient std dev = 0.041850202 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063137 -1.601455 1.201367 2 6 0 -0.768629 -1.568801 0.109216 3 6 0 -1.614439 -0.376995 -0.156631 4 6 0 -1.105606 0.914218 0.380439 5 6 0 0.132043 0.825891 1.183100 6 6 0 0.520235 -0.365348 1.749596 7 1 0 0.487010 -2.533194 1.565084 8 1 0 -0.970722 -2.462355 -0.482966 9 1 0 0.556359 1.769478 1.531757 10 1 0 1.272435 -0.390286 2.540886 11 16 0 1.355945 0.371171 -0.783030 12 8 0 0.627680 -0.820280 -1.180386 13 8 0 2.709897 0.493668 -0.350372 14 6 0 -1.727048 2.088324 0.191699 15 1 0 -2.643438 2.196732 -0.368608 16 1 0 -1.367853 3.022989 0.594752 17 6 0 -2.782485 -0.508547 -0.801400 18 1 0 -3.460641 0.312667 -0.984996 19 1 0 -3.143729 -1.450113 -1.190168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373205 0.000000 3 C 2.481476 1.485420 0.000000 4 C 2.892835 2.520416 1.488148 0.000000 5 C 2.428393 2.774705 2.508389 1.477783 0.000000 6 C 1.427395 2.408384 2.861935 2.480975 1.375013 7 H 1.086322 2.150868 3.468370 3.977997 3.399318 8 H 2.155687 1.090853 2.206716 3.487822 3.847653 9 H 3.422808 3.863071 3.488605 2.195252 1.091770 10 H 2.173394 3.386421 3.951052 3.467613 2.150154 11 S 3.082278 3.012209 3.126549 2.776291 2.360164 12 O 2.569376 2.042801 2.504332 2.906706 2.922602 13 O 3.715208 4.070029 4.415368 3.907558 3.017820 14 C 4.223584 3.781525 2.492350 1.341767 2.456183 15 H 4.921036 4.233493 2.779900 2.137953 3.462702 16 H 4.878647 4.656109 3.490741 2.135795 2.724534 17 C 3.647341 2.451322 1.340659 2.496583 3.770072 18 H 4.567391 3.461814 2.137822 2.787914 4.227461 19 H 4.003290 2.709905 2.135066 3.494397 4.641474 6 7 8 9 10 6 C 0.000000 7 H 2.175938 0.000000 8 H 3.406571 2.514858 0.000000 9 H 2.146215 4.303360 4.929452 0.000000 10 H 1.092046 2.482163 4.297545 2.489114 0.000000 11 S 2.766779 3.834582 3.678625 2.820079 3.411042 12 O 2.967036 3.239054 2.395349 3.750687 3.801114 13 O 3.153156 4.215696 4.722564 3.131745 3.347692 14 C 3.673939 5.305344 4.662176 2.666714 4.545226 15 H 4.589103 5.992585 4.951581 3.746016 5.521945 16 H 4.047143 5.937443 5.604301 2.480294 4.733815 17 C 4.175650 4.515423 2.683516 4.667001 5.256162 18 H 4.876994 5.494159 3.761979 4.959096 5.943736 19 H 4.821157 4.684735 2.499346 5.609393 5.877626 11 12 13 14 15 11 S 0.000000 12 O 1.451832 0.000000 13 O 1.426669 2.598271 0.000000 14 C 3.661087 3.985893 4.745867 0.000000 15 H 4.415822 4.523446 5.617736 1.079568 0.000000 16 H 4.043452 4.680170 4.890682 1.079385 1.799411 17 C 4.230939 3.445292 5.601261 2.973875 2.743206 18 H 4.821174 4.246895 6.205727 2.746437 2.144168 19 H 4.871334 3.823652 6.224827 4.054267 3.771569 16 17 18 19 16 H 0.000000 17 C 4.052428 0.000000 18 H 3.771103 1.080738 0.000000 19 H 5.133061 1.080826 1.802754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453586 0.9333286 0.8547557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0318245530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000027 -0.000018 0.000013 Rot= 1.000000 0.000031 -0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534880915279E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383518 -0.000432813 0.000223003 2 6 -0.004341796 -0.001797281 0.004088496 3 6 -0.000554537 -0.000472636 0.000814083 4 6 -0.000332810 -0.000295787 0.000542615 5 6 -0.002615785 0.000399060 0.003764161 6 6 0.000088370 0.000312683 0.000361970 7 1 0.000176681 0.000073132 -0.000118460 8 1 -0.000453029 -0.000182884 0.000384673 9 1 -0.000202905 0.000041184 0.000248820 10 1 0.000130837 -0.000039511 -0.000163281 11 16 0.003682871 -0.000593382 -0.003846510 12 8 0.003884021 0.001796267 -0.005111311 13 8 0.000548732 0.000877057 -0.000169706 14 6 0.000171331 -0.000154289 -0.000347164 15 1 0.000080951 0.000000337 -0.000126695 16 1 -0.000011260 -0.000015026 0.000001185 17 6 0.000062729 0.000391295 -0.000385226 18 1 0.000121870 0.000061342 -0.000195523 19 1 -0.000052752 0.000031254 0.000034870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111311 RMS 0.001554135 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 = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026148476 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60624 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060727 -1.603686 1.201280 2 6 0 -0.786539 -1.576504 0.127569 3 6 0 -1.616809 -0.378829 -0.152840 4 6 0 -1.107334 0.912795 0.382997 5 6 0 0.121083 0.826576 1.199613 6 6 0 0.520564 -0.362733 1.751046 7 1 0 0.496753 -2.531940 1.560435 8 1 0 -0.992215 -2.469835 -0.463454 9 1 0 0.546145 1.771282 1.544255 10 1 0 1.280503 -0.392366 2.534654 11 16 0 1.361728 0.369954 -0.789461 12 8 0 0.640316 -0.814135 -1.196690 13 8 0 2.711924 0.496633 -0.350809 14 6 0 -1.726354 2.087708 0.190063 15 1 0 -2.639495 2.196789 -0.375590 16 1 0 -1.368301 3.022309 0.594404 17 6 0 -2.782447 -0.506817 -0.803281 18 1 0 -3.455048 0.316785 -0.995372 19 1 0 -3.146509 -1.448558 -1.188980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368011 0.000000 3 C 2.479525 1.484050 0.000000 4 C 2.892513 2.522848 1.488281 0.000000 5 C 2.431012 2.783496 2.510458 1.477600 0.000000 6 C 1.433058 2.411936 2.862413 2.479633 1.370445 7 H 1.086631 2.147743 3.469632 3.978147 3.398668 8 H 2.151800 1.090711 2.204292 3.488827 3.856365 9 H 3.426904 3.871785 3.490198 2.195338 1.091753 10 H 2.175554 3.386577 3.951864 3.469126 2.147652 11 S 3.090455 3.040508 3.136502 2.786683 2.388330 12 O 2.590285 2.090642 2.524625 2.920955 2.950221 13 O 3.721447 4.094629 4.420810 3.911316 3.037289 14 C 4.224051 3.783333 2.492666 1.341950 2.454113 15 H 4.921516 4.233716 2.780163 2.138133 3.461147 16 H 4.879575 4.658913 3.491113 2.136082 2.721358 17 C 3.647605 2.448338 1.340957 2.495708 3.770942 18 H 4.568825 3.459260 2.138425 2.786914 4.226885 19 H 4.002970 2.705389 2.134921 3.493614 4.643142 6 7 8 9 10 6 C 0.000000 7 H 2.177695 0.000000 8 H 3.410629 2.513367 0.000000 9 H 2.144164 4.303536 4.938068 0.000000 10 H 1.091983 2.478133 4.297648 2.490291 0.000000 11 S 2.774629 3.832908 3.702935 2.841677 3.411374 12 O 2.984502 3.251646 2.438059 3.769089 3.809286 13 O 3.155688 4.210949 4.746922 3.147474 3.341435 14 C 3.672870 5.306719 4.662321 2.664247 4.548524 15 H 4.589085 5.995424 4.949608 3.743683 5.526267 16 H 4.045262 5.938125 5.605725 2.476366 4.737166 17 C 4.177945 4.521220 2.678405 4.666924 5.259512 18 H 4.879554 5.501283 3.756824 4.957299 5.948901 19 H 4.823919 4.691093 2.492062 5.610137 5.880427 11 12 13 14 15 11 S 0.000000 12 O 1.445108 0.000000 13 O 1.425304 2.593297 0.000000 14 C 3.666933 3.993107 4.745774 0.000000 15 H 4.417963 4.527364 5.615053 1.079670 0.000000 16 H 4.050078 4.686242 4.890879 1.079432 1.799529 17 C 4.235930 3.458977 5.603548 2.972141 2.740956 18 H 4.821468 4.253412 6.203172 2.744049 2.140951 19 H 4.877581 3.839609 6.229569 4.052626 3.769247 16 17 18 19 16 H 0.000000 17 C 4.050687 0.000000 18 H 3.768523 1.080560 0.000000 19 H 5.131388 1.080825 1.802531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378545 0.9282855 0.8523031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6156243774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430534503869E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-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 -0.000433626 -0.000465074 0.000315493 2 6 -0.004969012 -0.001982643 0.004836066 3 6 -0.000837092 -0.000564896 0.001172978 4 6 -0.000550423 -0.000404814 0.000858669 5 6 -0.003121347 0.000330609 0.004449060 6 6 0.000102091 0.000308761 0.000459943 7 1 0.000186937 0.000064606 -0.000117417 8 1 -0.000567457 -0.000213811 0.000506176 9 1 -0.000275266 0.000042038 0.000335503 10 1 0.000151531 -0.000041576 -0.000161935 11 16 0.004610968 -0.000632911 -0.004801605 12 8 0.004468563 0.001940415 -0.006251680 13 8 0.000801114 0.001178103 -0.000134667 14 6 0.000206680 -0.000200055 -0.000501649 15 1 0.000110227 0.000000599 -0.000173251 16 1 -0.000011355 -0.000018654 -0.000011280 17 6 0.000038963 0.000528092 -0.000552667 18 1 0.000157893 0.000085708 -0.000255883 19 1 -0.000069388 0.000045503 0.000028148 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251680 RMS 0.001862109 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 = 0.000003328 at pt 67 Maximum DWI gradient std dev = 0.014762198 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90938 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058680 -1.605642 1.201794 2 6 0 -0.803848 -1.583500 0.145412 3 6 0 -1.619897 -0.380744 -0.148287 4 6 0 -1.109619 0.911194 0.386364 5 6 0 0.110026 0.827046 1.215810 6 6 0 0.520934 -0.360803 1.752700 7 1 0 0.505120 -2.530959 1.556518 8 1 0 -1.015609 -2.477894 -0.441734 9 1 0 0.534330 1.772732 1.558604 10 1 0 1.287835 -0.394188 2.529248 11 16 0 1.367916 0.368932 -0.796146 12 8 0 0.652382 -0.808729 -1.213500 13 8 0 2.714295 0.499971 -0.351079 14 6 0 -1.725621 2.087018 0.188114 15 1 0 -2.635000 2.196844 -0.383579 16 1 0 -1.368637 3.021620 0.593505 17 6 0 -2.782471 -0.504864 -0.805481 18 1 0 -3.448862 0.321402 -1.006772 19 1 0 -3.149505 -1.446607 -1.188343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363960 0.000000 3 C 2.478046 1.482841 0.000000 4 C 2.892112 2.524887 1.488401 0.000000 5 C 2.433270 2.791353 2.512399 1.477361 0.000000 6 C 1.437637 2.415245 2.863093 2.478619 1.366778 7 H 1.086900 2.145297 3.470661 3.978073 3.398291 8 H 2.148511 1.090652 2.202116 3.490057 3.864858 9 H 3.430301 3.879707 3.491650 2.195213 1.091725 10 H 2.177286 3.387075 3.952755 3.470412 2.145638 11 S 3.099162 3.068400 3.147818 2.798313 2.416634 12 O 2.611742 2.137175 2.545801 2.936384 2.978499 13 O 3.727910 4.118821 4.427414 3.916023 3.056850 14 C 4.224572 3.784731 2.492827 1.342134 2.452201 15 H 4.922217 4.233669 2.780244 2.138340 3.459706 16 H 4.880450 4.661213 3.491341 2.136327 2.718430 17 C 3.648699 2.445936 1.341227 2.494825 3.771756 18 H 4.571008 3.457207 2.138953 2.785811 4.226255 19 H 4.003810 2.701805 2.134826 3.492859 4.644781 6 7 8 9 10 6 C 0.000000 7 H 2.179063 0.000000 8 H 3.414465 2.511661 0.000000 9 H 2.142387 4.303791 4.946865 0.000000 10 H 1.091915 2.474800 4.298187 2.491076 0.000000 11 S 2.783255 3.832599 3.729774 2.865373 3.412771 12 O 3.002709 3.265083 2.482726 3.789780 3.818875 13 O 3.158742 4.207840 4.773686 3.165288 3.336254 14 C 3.672433 5.307961 4.662536 2.661653 4.551725 15 H 4.589680 5.998038 4.947624 3.741203 5.530519 16 H 4.044131 5.938813 5.607227 2.472331 4.740431 17 C 4.180613 4.526849 2.673380 4.666638 5.263084 18 H 4.882557 5.508212 3.751806 4.955131 5.954142 19 H 4.827093 4.697485 2.484853 5.610748 5.883711 11 12 13 14 15 11 S 0.000000 12 O 1.439812 0.000000 13 O 1.424076 2.589971 0.000000 14 C 3.672948 4.000596 4.745766 0.000000 15 H 4.419820 4.530907 5.612075 1.079753 0.000000 16 H 4.056673 4.692692 4.890938 1.079472 1.799618 17 C 4.241381 3.472323 5.606301 2.970188 2.738426 18 H 4.821615 4.259124 6.200510 2.741297 2.137293 19 H 4.884372 3.855109 6.234928 4.050751 3.766576 16 17 18 19 16 H 0.000000 17 C 4.048725 0.000000 18 H 3.765554 1.080422 0.000000 19 H 5.129476 1.080822 1.802343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300959 0.9229652 0.8497109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1796880455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313740955499E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428452 -0.000443409 0.000413384 2 6 -0.005053852 -0.001921071 0.005062544 3 6 -0.001091333 -0.000606200 0.001460839 4 6 -0.000759772 -0.000479046 0.001146428 5 6 -0.003308666 0.000211728 0.004652505 6 6 0.000107662 0.000233612 0.000524539 7 1 0.000170009 0.000051401 -0.000102342 8 1 -0.000628789 -0.000219685 0.000588047 9 1 -0.000325588 0.000034427 0.000394405 10 1 0.000150315 -0.000038313 -0.000144757 11 16 0.005141322 -0.000614531 -0.005314853 12 8 0.004571832 0.001869132 -0.006779059 13 8 0.000977979 0.001393447 -0.000079740 14 6 0.000229244 -0.000234078 -0.000625617 15 1 0.000131487 -0.000000792 -0.000205743 16 1 -0.000008026 -0.000019489 -0.000028359 17 6 0.000019021 0.000624457 -0.000682606 18 1 0.000182749 0.000100013 -0.000291635 19 1 -0.000077142 0.000058397 0.000012020 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779059 RMS 0.001987735 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 = 0.000002197 at pt 45 Maximum DWI gradient std dev = 0.010089038 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21255 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056895 -1.607370 1.202811 2 6 0 -0.820490 -1.589798 0.162794 3 6 0 -1.623675 -0.382709 -0.143006 4 6 0 -1.112474 0.909430 0.390532 5 6 0 0.098962 0.827224 1.231635 6 6 0 0.521317 -0.359449 1.754518 7 1 0 0.512177 -2.530260 1.553318 8 1 0 -1.040316 -2.486223 -0.418254 9 1 0 0.521216 1.773784 1.574438 10 1 0 1.294483 -0.395788 2.524599 11 16 0 1.374447 0.368020 -0.803067 12 8 0 0.663947 -0.803876 -1.230654 13 8 0 2.716936 0.503665 -0.351203 14 6 0 -1.724840 2.086259 0.185867 15 1 0 -2.630023 2.196848 -0.392428 16 1 0 -1.368775 3.020959 0.591925 17 6 0 -2.782533 -0.502721 -0.807988 18 1 0 -3.442175 0.326411 -1.018938 19 1 0 -3.152562 -1.444256 -1.188448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360789 0.000000 3 C 2.476960 1.481784 0.000000 4 C 2.891627 2.526512 1.488494 0.000000 5 C 2.435129 2.798180 2.514171 1.477088 0.000000 6 C 1.441311 2.418221 2.863936 2.477859 1.363813 7 H 1.087135 2.143368 3.471506 3.977817 3.398077 8 H 2.145717 1.090650 2.200190 3.491389 3.872856 9 H 3.433061 3.886721 3.492941 2.194922 1.091691 10 H 2.178688 3.387756 3.953724 3.471495 2.144012 11 S 3.108321 3.095753 3.160381 2.811153 2.444942 12 O 2.633603 2.182412 2.567795 2.952852 3.007085 13 O 3.734602 4.142482 4.435077 3.921633 3.076338 14 C 4.225121 3.785734 2.492830 1.342314 2.450520 15 H 4.923047 4.233364 2.780120 2.138557 3.458440 16 H 4.881306 4.663030 3.491426 2.136540 2.715871 17 C 3.650468 2.444130 1.341475 2.493936 3.772510 18 H 4.573747 3.455659 2.139404 2.784604 4.225581 19 H 4.005662 2.699184 2.134789 3.492130 4.646378 6 7 8 9 10 6 C 0.000000 7 H 2.180134 0.000000 8 H 3.418012 2.509835 0.000000 9 H 2.140821 4.304106 4.955488 0.000000 10 H 1.091847 2.472116 4.299021 2.491545 0.000000 11 S 2.792541 3.833548 3.758438 2.890797 3.415137 12 O 3.021442 3.279319 2.528793 3.812249 3.829625 13 O 3.162241 4.206289 4.802173 3.184727 3.332060 14 C 3.672516 5.309088 4.662738 2.659047 4.554836 15 H 4.590749 6.000408 4.945603 3.738696 5.534668 16 H 4.043666 5.939553 5.608690 2.468369 4.743663 17 C 4.183586 4.532306 2.668613 4.666175 5.266843 18 H 4.885871 5.514886 3.747086 4.952671 5.959375 19 H 4.830656 4.703934 2.477998 5.611235 5.887462 11 12 13 14 15 11 S 0.000000 12 O 1.435611 0.000000 13 O 1.422975 2.588023 0.000000 14 C 3.679119 4.008206 4.745780 0.000000 15 H 4.421427 4.534005 5.608792 1.079820 0.000000 16 H 4.063171 4.699267 4.890736 1.079504 1.799682 17 C 4.247199 3.485336 5.609423 2.968043 2.735621 18 H 4.821636 4.264107 6.197736 2.738223 2.133223 19 H 4.891489 3.870091 6.240703 4.048663 3.763553 16 17 18 19 16 H 0.000000 17 C 4.046577 0.000000 18 H 3.762241 1.080317 0.000000 19 H 5.127355 1.080814 1.802185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221965 0.9174280 0.8470145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7307091746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193364640069E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408255 -0.000402200 0.000496170 2 6 -0.004848270 -0.001745155 0.004989701 3 6 -0.001291451 -0.000611442 0.001665530 4 6 -0.000936576 -0.000520187 0.001376595 5 6 -0.003293568 0.000081118 0.004568565 6 6 0.000102189 0.000140032 0.000559278 7 1 0.000142496 0.000038087 -0.000082796 8 1 -0.000645484 -0.000206995 0.000631211 9 1 -0.000353059 0.000022294 0.000424717 10 1 0.000138833 -0.000033407 -0.000123377 11 16 0.005375822 -0.000592677 -0.005519495 12 8 0.004424230 0.001725128 -0.006889664 13 8 0.001074845 0.001531027 -0.000027366 14 6 0.000244910 -0.000256640 -0.000712417 15 1 0.000144572 -0.000003561 -0.000223643 16 1 -0.000001810 -0.000018352 -0.000047200 17 6 0.000010530 0.000678959 -0.000770688 18 1 0.000196600 0.000105771 -0.000305810 19 1 -0.000076551 0.000068198 -0.000009312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889664 RMS 0.002001433 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= -0.0004004881 Current lowest Hessian eigenvalue = 0.0000626424 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007780971 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51573 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055265 -1.608923 1.204253 2 6 0 -0.836480 -1.595450 0.179772 3 6 0 -1.628092 -0.384701 -0.137059 4 6 0 -1.115882 0.907531 0.395451 5 6 0 0.087959 0.827085 1.247056 6 6 0 0.521682 -0.358567 1.756469 7 1 0 0.518049 -2.529827 1.550773 8 1 0 -1.065776 -2.494546 -0.393498 9 1 0 0.507148 1.774426 1.591348 10 1 0 1.300532 -0.397211 2.520590 11 16 0 1.381268 0.367155 -0.810203 12 8 0 0.675096 -0.799417 -1.248027 13 8 0 2.719776 0.507685 -0.351209 14 6 0 -1.724000 2.085443 0.183357 15 1 0 -2.624654 2.196763 -0.401933 16 1 0 -1.368630 3.020360 0.589584 17 6 0 -2.782603 -0.500432 -0.810769 18 1 0 -3.435094 0.331680 -1.031601 19 1 0 -3.155512 -1.441544 -1.189419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358290 0.000000 3 C 2.476193 1.480860 0.000000 4 C 2.891070 2.527745 1.488552 0.000000 5 C 2.436604 2.803990 2.515756 1.476800 0.000000 6 C 1.444257 2.420838 2.864901 2.477295 1.361392 7 H 1.087340 2.141833 3.472213 3.977427 3.397952 8 H 2.143332 1.090683 2.198501 3.492718 3.880175 9 H 3.435272 3.892807 3.494062 2.194517 1.091655 10 H 2.179835 3.388513 3.954756 3.472409 2.142691 11 S 3.117884 3.122543 3.174060 2.825132 2.473156 12 O 2.655780 2.226464 2.590543 2.970235 3.035735 13 O 3.741538 4.165582 4.443665 3.928060 3.095631 14 C 4.225678 3.786381 2.492685 1.342486 2.449105 15 H 4.923926 4.232827 2.779793 2.138769 3.457376 16 H 4.882168 4.664422 3.491385 2.136731 2.713738 17 C 3.652747 2.442874 1.341706 2.493047 3.773205 18 H 4.576853 3.454569 2.139781 2.783311 4.224879 19 H 4.008338 2.697459 2.134806 3.491426 4.647924 6 7 8 9 10 6 C 0.000000 7 H 2.180984 0.000000 8 H 3.421227 2.507975 0.000000 9 H 2.139424 4.304458 4.963651 0.000000 10 H 1.091779 2.469995 4.300016 2.491778 0.000000 11 S 2.802386 3.835604 3.788272 2.917524 3.418326 12 O 3.040540 3.294277 2.575717 3.836004 3.841278 13 O 3.166120 4.206140 4.831727 3.205290 3.328711 14 C 3.673004 5.310115 4.662866 2.656537 4.557853 15 H 4.592150 6.002523 4.943536 3.736271 5.538676 16 H 4.043767 5.940372 5.610024 2.464635 4.746894 17 C 4.186782 4.537579 2.664226 4.665577 5.270731 18 H 4.889361 5.521251 3.742779 4.950014 5.964519 19 H 4.834549 4.710421 2.471700 5.611614 5.891616 11 12 13 14 15 11 S 0.000000 12 O 1.432222 0.000000 13 O 1.421980 2.587182 0.000000 14 C 3.685426 4.015837 4.745758 0.000000 15 H 4.422845 4.536664 5.605220 1.079877 0.000000 16 H 4.069502 4.705777 4.890163 1.079527 1.799727 17 C 4.253297 3.498039 5.612813 2.965751 2.732573 18 H 4.821578 4.268476 6.194863 2.734895 2.128808 19 H 4.898732 3.884498 6.246687 4.046404 3.760216 16 17 18 19 16 H 0.000000 17 C 4.044291 0.000000 18 H 3.758658 1.080241 0.000000 19 H 5.125076 1.080801 1.802054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142380 0.9117295 0.8442403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2739898431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746985978651E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395615 -0.000359449 0.000556853 2 6 -0.004511299 -0.001534244 0.004760902 3 6 -0.001429924 -0.000592838 0.001789516 4 6 -0.001069012 -0.000532522 0.001536850 5 6 -0.003158185 -0.000037761 0.004328161 6 6 0.000084343 0.000055380 0.000570063 7 1 0.000113467 0.000026557 -0.000063773 8 1 -0.000630064 -0.000183604 0.000642139 9 1 -0.000360744 0.000009016 0.000431049 10 1 0.000123757 -0.000028591 -0.000103467 11 16 0.005402512 -0.000577448 -0.005515932 12 8 0.004166034 0.001572091 -0.006740209 13 8 0.001105331 0.001602401 0.000013420 14 6 0.000256721 -0.000268923 -0.000759991 15 1 0.000150405 -0.000007016 -0.000228614 16 1 0.000006254 -0.000016227 -0.000064870 17 6 0.000014353 0.000694514 -0.000817320 18 1 0.000201202 0.000104666 -0.000303402 19 1 -0.000069535 0.000074000 -0.000031374 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740209 RMS 0.001949790 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006321206 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81893 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053684 -1.610348 1.206063 2 6 0 -0.851885 -1.600536 0.196409 3 6 0 -1.633078 -0.386697 -0.130524 4 6 0 -1.119800 0.905529 0.401041 5 6 0 0.077070 0.826638 1.262063 6 6 0 0.521987 -0.358068 1.758525 7 1 0 0.522872 -2.529633 1.548808 8 1 0 -1.091532 -2.502660 -0.367904 9 1 0 0.492461 1.774664 1.608949 10 1 0 1.306069 -0.398501 2.517086 11 16 0 1.388335 0.366302 -0.817526 12 8 0 0.685929 -0.795229 -1.265543 13 8 0 2.722750 0.511994 -0.351122 14 6 0 -1.723091 2.084581 0.180637 15 1 0 -2.618988 2.196566 -0.411874 16 1 0 -1.368129 3.019839 0.586477 17 6 0 -2.782652 -0.498059 -0.813773 18 1 0 -3.427728 0.337071 -1.044513 19 1 0 -3.158213 -1.438549 -1.191292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356301 0.000000 3 C 2.475672 1.480052 0.000000 4 C 2.890460 2.528639 1.488577 0.000000 5 C 2.437742 2.808870 2.517158 1.476509 0.000000 6 C 1.446627 2.423110 2.865943 2.476874 1.359395 7 H 1.087518 2.140598 3.472816 3.976943 3.397869 8 H 2.141287 1.090737 2.197025 3.493970 3.886727 9 H 3.437027 3.898014 3.495020 2.194043 1.091619 10 H 2.180785 3.389276 3.955826 3.473180 2.141609 11 S 3.127835 3.148825 3.188717 2.840143 2.501203 12 O 2.678243 2.269514 2.613993 2.988434 3.064303 13 O 3.748743 4.188148 4.453037 3.935201 3.114641 14 C 4.226220 3.786732 2.492416 1.342648 2.447955 15 H 4.924783 4.232097 2.779285 2.138965 3.456515 16 H 4.883040 4.665461 3.491242 2.136905 2.712038 17 C 3.655369 2.442086 1.341920 2.492169 3.773847 18 H 4.580149 3.453864 2.140090 2.781961 4.224166 19 H 4.011621 2.696498 2.134867 3.490753 4.649417 6 7 8 9 10 6 C 0.000000 7 H 2.181668 0.000000 8 H 3.424094 2.506155 0.000000 9 H 2.138174 4.304824 4.971165 0.000000 10 H 1.091711 2.468336 4.301063 2.491850 0.000000 11 S 2.812705 3.838620 3.818749 2.945141 3.422182 12 O 3.059898 3.309881 2.623060 3.860633 3.853602 13 O 3.170327 4.207218 4.861806 3.226515 3.326049 14 C 3.673778 5.311046 4.662890 2.654204 4.560757 15 H 4.593747 6.004374 4.941435 3.734012 5.542495 16 H 4.044316 5.941263 5.611180 2.461241 4.750120 17 C 4.190102 4.542638 2.660284 4.664892 5.274672 18 H 4.892902 5.527255 3.738941 4.947264 5.969496 19 H 4.838671 4.716884 2.466063 5.611908 5.896064 11 12 13 14 15 11 S 0.000000 12 O 1.429422 0.000000 13 O 1.421064 2.587206 0.000000 14 C 3.691854 4.023446 4.745661 0.000000 15 H 4.424145 4.538950 5.601396 1.079926 0.000000 16 H 4.075608 4.712099 4.889138 1.079542 1.799758 17 C 4.259608 3.510478 5.616377 2.963368 2.729343 18 H 4.821498 4.272369 6.191911 2.731405 2.124150 19 H 4.905944 3.898307 6.252697 4.044034 3.756636 16 17 18 19 16 H 0.000000 17 C 4.041927 0.000000 18 H 3.754906 1.080188 0.000000 19 H 5.122703 1.080782 1.801946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062739 0.9059161 0.8414052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8133316733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392487139095E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398566 -0.000321732 0.000597788 2 6 -0.004132762 -0.001328305 0.004459239 3 6 -0.001510079 -0.000559767 0.001843440 4 6 -0.001154514 -0.000521971 0.001627697 5 6 -0.002957284 -0.000133185 0.004011232 6 6 0.000054608 -0.000011585 0.000563508 7 1 0.000086598 0.000017383 -0.000047087 8 1 -0.000594821 -0.000156177 0.000629432 9 1 -0.000353458 -0.000003246 0.000419908 10 1 0.000108082 -0.000024514 -0.000086967 11 16 0.005290838 -0.000561256 -0.005376201 12 8 0.003874144 0.001430025 -0.006444030 13 8 0.001088912 0.001620231 0.000041306 14 6 0.000265526 -0.000272613 -0.000770236 15 1 0.000150420 -0.000010381 -0.000223374 16 1 0.000014943 -0.000013985 -0.000079036 17 6 0.000027217 0.000676848 -0.000826299 18 1 0.000198788 0.000098551 -0.000289807 19 1 -0.000058593 0.000075680 -0.000050513 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444030 RMS 0.001861815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005506159 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12214 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052045 -1.611685 1.208203 2 6 0 -0.866795 -1.605142 0.212757 3 6 0 -1.638558 -0.388680 -0.123485 4 6 0 -1.124167 0.903460 0.407204 5 6 0 0.066335 0.825915 1.276650 6 6 0 0.522185 -0.357875 1.760665 7 1 0 0.526754 -2.529647 1.547363 8 1 0 -1.117254 -2.510435 -0.341823 9 1 0 0.477448 1.774524 1.626911 10 1 0 1.311155 -0.399699 2.513967 11 16 0 1.395610 0.365450 -0.825012 12 8 0 0.696549 -0.791223 -1.283163 13 8 0 2.725811 0.516549 -0.350965 14 6 0 -1.722108 2.083685 0.177777 15 1 0 -2.613116 2.196257 -0.422029 16 1 0 -1.367228 3.019395 0.582667 17 6 0 -2.782656 -0.495666 -0.816936 18 1 0 -3.420177 0.342451 -1.057478 19 1 0 -3.160558 -1.435372 -1.194007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354703 0.000000 3 C 2.475332 1.479343 0.000000 4 C 2.889814 2.529255 1.488575 0.000000 5 C 2.438602 2.812941 2.518388 1.476226 0.000000 6 C 1.448546 2.425069 2.867016 2.476549 1.357729 7 H 1.087673 2.139594 3.473334 3.976396 3.397803 8 H 2.139531 1.090800 2.195740 3.495106 3.892501 9 H 3.438414 3.902430 3.495829 2.193538 1.091584 10 H 2.181579 3.390004 3.956903 3.473826 2.140715 11 S 3.138183 3.174693 3.204220 2.856061 2.529027 12 O 2.701008 2.311771 2.638108 3.007373 3.092725 13 O 3.756249 4.210246 4.463060 3.942949 3.133313 14 C 4.226719 3.786849 2.492053 1.342796 2.447046 15 H 4.925562 4.231221 2.778632 2.139141 3.455837 16 H 4.883905 4.666220 3.491024 2.137065 2.710732 17 C 3.658171 2.441665 1.342118 2.491316 3.774444 18 H 4.583478 3.453458 2.140341 2.780591 4.223464 19 H 4.015286 2.696138 2.134962 3.490114 4.650850 6 7 8 9 10 6 C 0.000000 7 H 2.182226 0.000000 8 H 3.426621 2.504427 0.000000 9 H 2.137058 4.305188 4.977938 0.000000 10 H 1.091644 2.467040 4.302082 2.491823 0.000000 11 S 2.823437 3.842481 3.849503 2.973287 3.426567 12 O 3.079461 3.326082 2.670523 3.885820 3.866423 13 O 3.174834 4.209372 4.892021 3.248020 3.323943 14 C 3.674724 5.311871 4.662807 2.652097 4.563514 15 H 4.595417 6.005952 4.939331 3.731970 5.546076 16 H 4.045184 5.942194 5.612147 2.458247 4.753299 17 C 4.193446 4.547437 2.656801 4.664164 5.278580 18 H 4.896386 5.532847 3.735582 4.944518 5.974237 19 H 4.842900 4.723222 2.461112 5.612139 5.900670 11 12 13 14 15 11 S 0.000000 12 O 1.427054 0.000000 13 O 1.420206 2.587888 0.000000 14 C 3.698389 4.031048 4.745468 0.000000 15 H 4.425396 4.540977 5.597375 1.079970 0.000000 16 H 4.081452 4.718189 4.887624 1.079551 1.799780 17 C 4.266086 3.522724 5.620046 2.960957 2.726013 18 H 4.821449 4.275930 6.188912 2.727854 2.119373 19 H 4.913022 3.911541 6.258599 4.041620 3.752915 16 17 18 19 16 H 0.000000 17 C 4.039552 0.000000 18 H 3.751094 1.080154 0.000000 19 H 5.120308 1.080759 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983363 0.9000235 0.8385171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3511309884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146876276108E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417573 -0.000290286 0.000624116 2 6 -0.003757825 -0.001143763 0.004130475 3 6 -0.001540246 -0.000518835 0.001840517 4 6 -0.001196505 -0.000494965 0.001656869 5 6 -0.002725280 -0.000202452 0.003663897 6 6 0.000014809 -0.000060477 0.000545769 7 1 0.000062770 0.000010397 -0.000032785 8 1 -0.000549356 -0.000128962 0.000601228 9 1 -0.000335958 -0.000013403 0.000397323 10 1 0.000092855 -0.000021232 -0.000073814 11 16 0.005091160 -0.000536118 -0.005151472 12 8 0.003588288 0.001302354 -0.006076127 13 8 0.001043318 0.001596395 0.000058243 14 6 0.000270742 -0.000269513 -0.000747718 15 1 0.000146101 -0.000013066 -0.000210790 16 1 0.000023149 -0.000012209 -0.000088357 17 6 0.000044159 0.000633351 -0.000803320 18 1 0.000191494 0.000089087 -0.000269590 19 1 -0.000046103 0.000073698 -0.000064464 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076127 RMS 0.001755129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005157232 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42536 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050247 -1.612963 1.210655 2 6 0 -0.881303 -1.609350 0.228864 3 6 0 -1.644456 -0.390639 -0.116031 4 6 0 -1.128917 0.901355 0.413830 5 6 0 0.055785 0.824954 1.290811 6 6 0 0.522222 -0.357929 1.762877 7 1 0 0.529760 -2.529840 1.546412 8 1 0 -1.142729 -2.517807 -0.315516 9 1 0 0.462347 1.774039 1.644967 10 1 0 1.315821 -0.400836 2.511143 11 16 0 1.403064 0.364604 -0.832638 12 8 0 0.707063 -0.787341 -1.300884 13 8 0 2.728927 0.521308 -0.350756 14 6 0 -1.721052 2.082765 0.174858 15 1 0 -2.607121 2.195852 -0.432195 16 1 0 -1.365907 3.019013 0.578278 17 6 0 -2.782606 -0.493320 -0.820187 18 1 0 -3.412524 0.347698 -1.070346 19 1 0 -3.162495 -1.432126 -1.197431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353407 0.000000 3 C 2.475115 1.478720 0.000000 4 C 2.889144 2.529657 1.488550 0.000000 5 C 2.439241 2.816328 2.519463 1.475957 0.000000 6 C 1.450110 2.426754 2.868077 2.476284 1.356327 7 H 1.087809 2.138769 3.473776 3.975808 3.397739 8 H 2.138021 1.090866 2.194623 3.496113 3.897535 9 H 3.439511 3.906157 3.496507 2.193033 1.091550 10 H 2.182247 3.390672 3.957953 3.474358 2.139968 11 S 3.148958 3.200252 3.220450 2.872753 2.556584 12 O 2.724131 2.353452 2.662873 3.027005 3.120984 13 O 3.764100 4.231953 4.473614 3.951201 3.151609 14 C 4.227149 3.786794 2.491628 1.342931 2.446342 15 H 4.926220 4.230250 2.777881 2.139293 3.455312 16 H 4.884731 4.666763 3.490756 2.137214 2.709761 17 C 3.661007 2.441513 1.342298 2.490503 3.775000 18 H 4.586714 3.453269 2.140542 2.779241 4.222796 19 H 4.019116 2.696213 2.135079 3.489518 4.652213 6 7 8 9 10 6 C 0.000000 7 H 2.182685 0.000000 8 H 3.428827 2.502826 0.000000 9 H 2.136065 4.305535 4.983945 0.000000 10 H 1.091578 2.466021 4.303027 2.491738 0.000000 11 S 2.834543 3.847121 3.880306 3.001663 3.431382 12 O 3.099225 3.342878 2.717939 3.911341 3.879629 13 O 3.179631 4.212492 4.922112 3.269501 3.322302 14 C 3.675741 5.312574 4.662638 2.650239 4.566082 15 H 4.597057 6.007252 4.937271 3.730170 5.549370 16 H 4.046238 5.943114 5.612936 2.455666 4.756364 17 C 4.196718 4.551919 2.653758 4.663434 5.282369 18 H 4.899724 5.537983 3.732674 4.941862 5.978681 19 H 4.847109 4.729312 2.456813 5.612325 5.905286 11 12 13 14 15 11 S 0.000000 12 O 1.425008 0.000000 13 O 1.419394 2.589061 0.000000 14 C 3.705028 4.038696 4.745181 0.000000 15 H 4.426670 4.542893 5.593223 1.080009 0.000000 16 H 4.087025 4.724064 4.885622 1.079554 1.799795 17 C 4.272706 3.534870 5.623774 2.958585 2.722679 18 H 4.821481 4.279306 6.185901 2.724347 2.114612 19 H 4.919923 3.924274 6.264313 4.039232 3.749167 16 17 18 19 16 H 0.000000 17 C 4.037230 0.000000 18 H 3.747336 1.080134 0.000000 19 H 5.117960 1.080734 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904421 0.8940767 0.8355770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8886716514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000205 -0.000031 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247434745501E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449669 -0.000264445 0.000641201 2 6 -0.003406135 -0.000984661 0.003798840 3 6 -0.001530249 -0.000474444 0.001793689 4 6 -0.001201414 -0.000457517 0.001635304 5 6 -0.002483014 -0.000247766 0.003311597 6 6 -0.000032395 -0.000094202 0.000522300 7 1 0.000041784 0.000005155 -0.000020267 8 1 -0.000500154 -0.000104155 0.000564007 9 1 -0.000312142 -0.000021119 0.000367937 10 1 0.000078322 -0.000018683 -0.000063192 11 16 0.004838915 -0.000498353 -0.004877822 12 8 0.003327134 0.001187721 -0.005682924 13 8 0.000981847 0.001541342 0.000067046 14 6 0.000271099 -0.000261340 -0.000698533 15 1 0.000138705 -0.000014777 -0.000193397 16 1 0.000030045 -0.000011149 -0.000092452 17 6 0.000060220 0.000571906 -0.000754890 18 1 0.000181058 0.000077645 -0.000246071 19 1 -0.000033957 0.000068843 -0.000072372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682924 RMS 0.001640401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005107933 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72859 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048195 -1.614208 1.213421 2 6 0 -0.895492 -1.613231 0.244765 3 6 0 -1.650700 -0.392561 -0.108250 4 6 0 -1.133979 0.899243 0.420811 5 6 0 0.045446 0.823797 1.304537 6 6 0 0.522047 -0.358183 1.765158 7 1 0 0.531910 -2.530191 1.545962 8 1 0 -1.167832 -2.524751 -0.289171 9 1 0 0.447356 1.773246 1.662895 10 1 0 1.320067 -0.401939 2.508564 11 16 0 1.410675 0.363778 -0.840389 12 8 0 0.717581 -0.783542 -1.318726 13 8 0 2.732079 0.526224 -0.350510 14 6 0 -1.719934 2.081832 0.171964 15 1 0 -2.601081 2.195378 -0.442189 16 1 0 -1.364179 3.018668 0.573473 17 6 0 -2.782504 -0.491082 -0.823450 18 1 0 -3.404844 0.352713 -1.083009 19 1 0 -3.164017 -1.428924 -1.201377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352347 0.000000 3 C 2.474970 1.478171 0.000000 4 C 2.888460 2.529899 1.488511 0.000000 5 C 2.439709 2.819146 2.520398 1.475705 0.000000 6 C 1.451396 2.428201 2.869088 2.476047 1.355137 7 H 1.087928 2.138085 3.474142 3.975194 3.397672 8 H 2.136725 1.090929 2.193656 3.496993 3.901888 9 H 3.440378 3.909291 3.497072 2.192549 1.091515 10 H 2.182807 3.391270 3.958946 3.474784 2.139338 11 S 3.160208 3.225605 3.237297 2.890088 2.583830 12 O 2.747700 2.394764 2.688285 3.047299 3.149098 13 O 3.772342 4.253339 4.484597 3.959859 3.169500 14 C 4.227484 3.786620 2.491171 1.343050 2.445800 15 H 4.926729 4.229236 2.777080 2.139422 3.454909 16 H 4.885476 4.667141 3.490462 2.137349 2.709051 17 C 3.663757 2.441539 1.342460 2.489744 3.775518 18 H 4.589755 3.453225 2.140704 2.777949 4.222179 19 H 4.022921 2.696572 2.135206 3.488970 4.653495 6 7 8 9 10 6 C 0.000000 7 H 2.183063 0.000000 8 H 3.430740 2.501373 0.000000 9 H 2.135187 4.305856 4.989206 0.000000 10 H 1.091514 2.465208 4.303870 2.491628 0.000000 11 S 2.846008 3.852526 3.911028 3.030018 3.436570 12 O 3.119216 3.360312 2.765244 3.937036 3.893168 13 O 3.184724 4.216518 4.951921 3.290718 3.321079 14 C 3.676740 5.313137 4.662410 2.648631 4.568415 15 H 4.598585 6.008276 4.935305 3.728611 5.552333 16 H 4.047355 5.943966 5.613573 2.453482 4.759234 17 C 4.199835 4.556031 2.651118 4.662734 5.285958 18 H 4.902846 5.542622 3.730174 4.939367 5.982782 19 H 4.851174 4.735033 2.453102 5.612483 5.909769 11 12 13 14 15 11 S 0.000000 12 O 1.423211 0.000000 13 O 1.418619 2.590585 0.000000 14 C 3.711775 4.046480 4.744820 0.000000 15 H 4.428037 4.544866 5.589015 1.080045 0.000000 16 H 4.092342 4.729794 4.883171 1.079553 1.799806 17 C 4.279465 3.547031 5.627540 2.956313 2.719438 18 H 4.821640 4.282643 6.182919 2.720980 2.110000 19 H 4.926653 3.936635 6.269811 4.036935 3.745508 16 17 18 19 16 H 0.000000 17 C 4.035020 0.000000 18 H 3.743737 1.080124 0.000000 19 H 5.115720 1.080708 1.801732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825995 0.8880910 0.8325805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4264312097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340688390895E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490659 -0.000243234 0.000653524 2 6 -0.003084163 -0.000849485 0.003476574 3 6 -0.001489587 -0.000429473 0.001714574 4 6 -0.001176685 -0.000414694 0.001574622 5 6 -0.002242623 -0.000273391 0.002967926 6 6 -0.000084034 -0.000116430 0.000497577 7 1 0.000023179 0.000001176 -0.000008867 8 1 -0.000451112 -0.000082555 0.000522357 9 1 -0.000284864 -0.000026464 0.000334999 10 1 0.000064498 -0.000016740 -0.000054183 11 16 0.004558767 -0.000448272 -0.004580374 12 8 0.003097472 0.001084101 -0.005291367 13 8 0.000913491 0.001464003 0.000070397 14 6 0.000265247 -0.000249626 -0.000629382 15 1 0.000129168 -0.000015485 -0.000173212 16 1 0.000035130 -0.000010794 -0.000091696 17 6 0.000071479 0.000500024 -0.000687577 18 1 0.000168728 0.000065321 -0.000221403 19 1 -0.000023432 0.000062017 -0.000074491 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291367 RMS 0.001524142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005225988 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03182 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045803 -1.615439 1.216517 2 6 0 -0.909432 -1.616840 0.260482 3 6 0 -1.657220 -0.394440 -0.100225 4 6 0 -1.139284 0.897147 0.428038 5 6 0 0.035344 0.822481 1.317809 6 6 0 0.521607 -0.358601 1.767516 7 1 0 0.533187 -2.530686 1.546058 8 1 0 -1.192492 -2.531267 -0.262924 9 1 0 0.432639 1.772185 1.680504 10 1 0 1.323867 -0.403029 2.506211 11 16 0 1.418427 0.362994 -0.848252 12 8 0 0.728212 -0.779802 -1.336726 13 8 0 2.735257 0.531254 -0.350233 14 6 0 -1.718773 2.080891 0.169179 15 1 0 -2.595075 2.194865 -0.451844 16 1 0 -1.362084 3.018331 0.568434 17 6 0 -2.782367 -0.489003 -0.826648 18 1 0 -3.397206 0.357412 -1.095380 19 1 0 -3.165165 -1.425866 -1.205632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351473 0.000000 3 C 2.474861 1.477687 0.000000 4 C 2.887771 2.530027 1.488461 0.000000 5 C 2.440046 2.821495 2.521209 1.475473 0.000000 6 C 1.452458 2.429443 2.870023 2.475816 1.354120 7 H 1.088034 2.137515 3.474432 3.974565 3.397598 8 H 2.135617 1.090987 2.192823 3.497754 3.905628 9 H 3.441065 3.911919 3.497538 2.192101 1.091480 10 H 2.183277 3.391793 3.959857 3.475108 2.138800 11 S 3.171997 3.250840 3.254667 2.907941 2.610721 12 O 2.771826 2.435895 2.714356 3.068239 3.177095 13 O 3.781026 4.274464 4.495917 3.968835 3.186959 14 C 4.227706 3.786368 2.490709 1.343155 2.445378 15 H 4.927076 4.228226 2.776276 2.139531 3.454594 16 H 4.886101 4.667391 3.490160 2.137469 2.708528 17 C 3.666323 2.441670 1.342605 2.489050 3.776001 18 H 4.592528 3.453267 2.140833 2.776747 4.221631 19 H 4.026544 2.697089 2.135336 3.488475 4.654683 6 7 8 9 10 6 C 0.000000 7 H 2.183376 0.000000 8 H 3.432390 2.500077 0.000000 9 H 2.134416 4.306145 4.993763 0.000000 10 H 1.091451 2.464547 4.304598 2.491513 0.000000 11 S 2.857837 3.858724 3.941605 3.058137 3.442116 12 O 3.139493 3.378471 2.812434 3.962787 3.907036 13 O 3.190133 4.221434 4.981352 3.311473 3.320268 14 C 3.677649 5.313545 4.662155 2.647259 4.570475 15 H 4.599941 6.009032 4.933483 3.727281 5.554931 16 H 4.048427 5.944694 5.614086 2.451655 4.761830 17 C 4.202730 4.559726 2.648836 4.662086 5.289282 18 H 4.905705 5.546737 3.728031 4.937087 5.986507 19 H 4.854992 4.740277 2.449908 5.612620 5.913999 11 12 13 14 15 11 S 0.000000 12 O 1.421614 0.000000 13 O 1.417877 2.592347 0.000000 14 C 3.718650 4.054510 4.744423 0.000000 15 H 4.429570 4.547076 5.584834 1.080077 0.000000 16 H 4.097445 4.735482 4.880339 1.079549 1.799815 17 C 4.286377 3.559341 5.631347 2.954193 2.716377 18 H 4.821972 4.286091 6.180013 2.717835 2.105655 19 H 4.933260 3.948793 6.275109 4.034786 3.742043 16 17 18 19 16 H 0.000000 17 C 4.032971 0.000000 18 H 3.740386 1.080122 0.000000 19 H 5.113638 1.080682 1.801688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748122 0.8820737 0.8295191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643459046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426711569992E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536276 -0.000225814 0.000664315 2 6 -0.002792117 -0.000734765 0.003169405 3 6 -0.001426636 -0.000385751 0.001613207 4 6 -0.001129598 -0.000370416 0.001485850 5 6 -0.002010899 -0.000283859 0.002639932 6 6 -0.000137238 -0.000130623 0.000474904 7 1 0.000006582 -0.000001942 0.000001890 8 1 -0.000404322 -0.000064242 0.000479224 9 1 -0.000256078 -0.000029683 0.000300653 10 1 0.000051402 -0.000015293 -0.000046050 11 16 0.004267780 -0.000388662 -0.004276307 12 8 0.002899456 0.000989865 -0.004915747 13 8 0.000843869 0.001371867 0.000070493 14 6 0.000252179 -0.000235655 -0.000546912 15 1 0.000118149 -0.000015335 -0.000151745 16 1 0.000038184 -0.000010971 -0.000086944 17 6 0.000075436 0.000424230 -0.000607576 18 1 0.000155344 0.000052973 -0.000196831 19 1 -0.000015215 0.000054076 -0.000071760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915747 RMS 0.001410350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005420539 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33505 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042989 -1.616673 1.219973 2 6 0 -0.923174 -1.620222 0.276027 3 6 0 -1.663957 -0.396269 -0.092038 4 6 0 -1.144767 0.895085 0.435408 5 6 0 0.025509 0.821038 1.330598 6 6 0 0.520852 -0.359158 1.769971 7 1 0 0.533551 -2.531317 1.546768 8 1 0 -1.216664 -2.537366 -0.236882 9 1 0 0.418344 1.770894 1.697620 10 1 0 1.327180 -0.404126 2.504101 11 16 0 1.426307 0.362273 -0.856223 12 8 0 0.739059 -0.776105 -1.354923 13 8 0 2.738455 0.536357 -0.349933 14 6 0 -1.717603 2.079948 0.166587 15 1 0 -2.589188 2.194340 -0.461011 16 1 0 -1.359686 3.017974 0.563347 17 6 0 -2.782225 -0.487124 -0.829703 18 1 0 -3.389677 0.361737 -1.107383 19 1 0 -3.166009 -1.423032 -1.209979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350747 0.000000 3 C 2.474757 1.477259 0.000000 4 C 2.887080 2.530074 1.488405 0.000000 5 C 2.440283 2.823451 2.521909 1.475261 0.000000 6 C 1.453340 2.430507 2.870862 2.475575 1.353247 7 H 1.088127 2.137036 3.474645 3.973927 3.397517 8 H 2.134672 1.091038 2.192110 3.498408 3.908819 9 H 3.441606 3.914111 3.497920 2.191697 1.091444 10 H 2.183668 3.392241 3.960669 3.475336 2.138337 11 S 3.184398 3.276026 3.272476 2.926196 2.637212 12 O 2.796633 2.477005 2.741102 3.089816 3.205003 13 O 3.790208 4.295368 4.507497 3.978048 3.203951 14 C 4.227802 3.786074 2.490264 1.343245 2.445039 15 H 4.927259 4.227259 2.775509 2.139622 3.454339 16 H 4.886574 4.667543 3.489865 2.137572 2.708129 17 C 3.668635 2.441848 1.342732 2.488429 3.776448 18 H 4.594984 3.453349 2.140936 2.775659 4.221161 19 H 4.029867 2.697667 2.135462 3.488034 4.655768 6 7 8 9 10 6 C 0.000000 7 H 2.183634 0.000000 8 H 3.433805 2.498939 0.000000 9 H 2.133744 4.306396 4.997664 0.000000 10 H 1.091391 2.463996 4.305212 2.491407 0.000000 11 S 2.870054 3.865779 3.972000 3.085826 3.448040 12 O 3.160130 3.397472 2.859529 3.988494 3.921266 13 O 3.195888 4.227257 5.010341 3.331587 3.319897 14 C 3.678418 5.313789 4.661900 2.646100 4.572231 15 H 4.601085 6.009535 4.931845 3.726156 5.557145 16 H 4.049368 5.945258 5.614501 2.450137 4.764089 17 C 4.205354 4.562971 2.646868 4.661507 5.292292 18 H 4.908268 5.550314 3.726198 4.935057 5.989833 19 H 4.858485 4.744965 2.447162 5.612743 5.917881 11 12 13 14 15 11 S 0.000000 12 O 1.420182 0.000000 13 O 1.417169 2.594252 0.000000 14 C 3.725683 4.062908 4.744040 0.000000 15 H 4.431350 4.549709 5.580773 1.080104 0.000000 16 H 4.102399 4.741257 4.877218 1.079544 1.799821 17 C 4.293475 3.571948 5.635211 2.952266 2.713568 18 H 4.822529 4.289804 6.177234 2.714973 2.101670 19 H 4.939821 3.960945 6.280253 4.032826 3.738858 16 17 18 19 16 H 0.000000 17 C 4.031119 0.000000 18 H 3.737352 1.080124 0.000000 19 H 5.111753 1.080659 1.801653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670823 0.8760264 0.8263817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5020322624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505765669163E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582682 -0.000211539 0.000675462 2 6 -0.002527618 -0.000636825 0.002879563 3 6 -0.001348404 -0.000344392 0.001498011 4 6 -0.001066689 -0.000327476 0.001378728 5 6 -0.001791479 -0.000283162 0.002331222 6 6 -0.000189465 -0.000139616 0.000456336 7 1 -0.000008238 -0.000004493 0.000012249 8 1 -0.000360757 -0.000048985 0.000436358 9 1 -0.000227067 -0.000031076 0.000266290 10 1 0.000039097 -0.000014258 -0.000038318 11 16 0.003977579 -0.000323461 -0.003977091 12 8 0.002729719 0.000903912 -0.004562380 13 8 0.000776230 0.001271106 0.000068973 14 6 0.000231494 -0.000220446 -0.000457195 15 1 0.000106094 -0.000014570 -0.000130108 16 1 0.000039216 -0.000011446 -0.000079259 17 6 0.000071055 0.000349705 -0.000520351 18 1 0.000141439 0.000041254 -0.000173066 19 1 -0.000009525 0.000045766 -0.000065424 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562380 RMS 0.001301448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630977 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63828 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039683 -1.617925 1.223829 2 6 0 -0.936750 -1.623409 0.291397 3 6 0 -1.670851 -0.398042 -0.083766 4 6 0 -1.150367 0.893069 0.442830 5 6 0 0.015971 0.819496 1.342869 6 6 0 0.519737 -0.359837 1.772553 7 1 0 0.532944 -2.532085 1.548181 8 1 0 -1.240313 -2.543060 -0.211143 9 1 0 0.404603 1.769412 1.714077 10 1 0 1.329954 -0.405244 2.502274 11 16 0 1.434310 0.361637 -0.864299 12 8 0 0.750218 -0.772441 -1.373357 13 8 0 2.741673 0.541495 -0.349609 14 6 0 -1.716466 2.079005 0.164263 15 1 0 -2.583511 2.193826 -0.469554 16 1 0 -1.357067 3.017570 0.558384 17 6 0 -2.782119 -0.485473 -0.832542 18 1 0 -3.382329 0.365646 -1.118940 19 1 0 -3.166646 -1.420484 -1.214213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350141 0.000000 3 C 2.474641 1.476880 0.000000 4 C 2.886394 2.530064 1.488347 0.000000 5 C 2.440442 2.825076 2.522510 1.475068 0.000000 6 C 1.454076 2.431418 2.871595 2.475315 1.352493 7 H 1.088209 2.136632 3.474781 3.973288 3.397427 8 H 2.133872 1.091080 2.191504 3.498965 3.911520 9 H 3.442029 3.915926 3.498229 2.191341 1.091407 10 H 2.183991 3.392617 3.961375 3.475474 2.137934 11 S 3.197488 3.301207 3.290649 2.944751 2.663252 12 O 2.822247 2.518217 2.768537 3.112022 3.232842 13 O 3.799941 4.316074 4.519267 3.987423 3.220438 14 C 4.227769 3.785761 2.489851 1.343321 2.444752 15 H 4.927285 4.226363 2.774808 2.139700 3.454123 16 H 4.886875 4.667615 3.489588 2.137658 2.707800 17 C 3.670650 2.442033 1.342842 2.487884 3.776859 18 H 4.597095 3.453439 2.141018 2.774699 4.220773 19 H 4.032812 2.698236 2.135579 3.487650 4.656740 6 7 8 9 10 6 C 0.000000 7 H 2.183845 0.000000 8 H 3.435009 2.497956 0.000000 9 H 2.133161 4.306607 5.000963 0.000000 10 H 1.091332 2.463528 4.305713 2.491317 0.000000 11 S 2.882700 3.873777 4.002185 3.112901 3.454391 12 O 3.181213 3.417447 2.906553 4.014064 3.935917 13 O 3.202026 4.234027 5.038836 3.350892 3.320015 14 C 3.679015 5.313871 4.661666 2.645129 4.573671 15 H 4.601998 6.009807 4.930420 3.725211 5.558969 16 H 4.050122 5.945630 5.614838 2.448879 4.765968 17 C 4.207679 4.565753 2.645177 4.661005 5.294958 18 H 4.910517 5.553354 3.724633 4.933295 5.992752 19 H 4.861601 4.749046 2.444807 5.612854 5.921351 11 12 13 14 15 11 S 0.000000 12 O 1.418892 0.000000 13 O 1.416494 2.596224 0.000000 14 C 3.732918 4.071799 4.743734 0.000000 15 H 4.433466 4.552949 5.576932 1.080127 0.000000 16 H 4.107285 4.747258 4.873918 1.079539 1.799827 17 C 4.300799 3.585002 5.639164 2.950556 2.711060 18 H 4.823366 4.293939 6.174641 2.712436 2.098107 19 H 4.946432 3.973299 6.285311 4.031084 3.736013 16 17 18 19 16 H 0.000000 17 C 4.029486 0.000000 18 H 3.734676 1.080129 0.000000 19 H 5.110088 1.080638 1.801625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594127 0.8699470 0.8231553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0389722542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578222940271E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626600 -0.000199868 0.000687620 2 6 -0.002287595 -0.000552473 0.002607500 3 6 -0.001260499 -0.000306033 0.001375857 4 6 -0.000993536 -0.000287659 0.001261426 5 6 -0.001586216 -0.000274526 0.002043682 6 6 -0.000238631 -0.000145514 0.000442772 7 1 -0.000021381 -0.000006658 0.000022254 8 1 -0.000320765 -0.000036460 0.000394726 9 1 -0.000198682 -0.000030943 0.000232836 10 1 0.000027691 -0.000013574 -0.000030735 11 16 0.003695907 -0.000256750 -0.003690113 12 8 0.002583193 0.000825453 -0.004232733 13 8 0.000712244 0.001166686 0.000066969 14 6 0.000203489 -0.000204747 -0.000365445 15 1 0.000093351 -0.000013432 -0.000109093 16 1 0.000038396 -0.000012004 -0.000069724 17 6 0.000058519 0.000280211 -0.000430568 18 1 0.000127352 0.000030632 -0.000150483 19 1 -0.000006237 0.000037660 -0.000056749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232733 RMS 0.001198836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005815070 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94150 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035824 -1.619209 1.228130 2 6 0 -0.950175 -1.626422 0.306576 3 6 0 -1.677852 -0.399757 -0.075480 4 6 0 -1.156025 0.891110 0.450217 5 6 0 0.006765 0.817879 1.354580 6 6 0 0.518222 -0.360630 1.775297 7 1 0 0.531306 -2.532994 1.550394 8 1 0 -1.263402 -2.548361 -0.185808 9 1 0 0.391544 1.767776 1.729715 10 1 0 1.332135 -0.406402 2.500785 11 16 0 1.442429 0.361104 -0.872482 12 8 0 0.761770 -0.768804 -1.392058 13 8 0 2.744913 0.546632 -0.349260 14 6 0 -1.715416 2.078061 0.162275 15 1 0 -2.578148 2.193331 -0.477350 16 1 0 -1.354328 3.017101 0.553698 17 6 0 -2.782096 -0.484065 -0.835097 18 1 0 -3.375236 0.369120 -1.129972 19 1 0 -3.167185 -1.418256 -1.218152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349633 0.000000 3 C 2.474500 1.476545 0.000000 4 C 2.885716 2.530015 1.488287 0.000000 5 C 2.440539 2.826420 2.523023 1.474896 0.000000 6 C 1.454690 2.432193 2.872220 2.475034 1.351840 7 H 1.088283 2.136292 3.474845 3.972652 3.397328 8 H 2.133198 1.091112 2.190991 3.499432 3.913782 9 H 3.442353 3.917412 3.498475 2.191033 1.091369 10 H 2.184256 3.392926 3.961970 3.475530 2.137581 11 S 3.211347 3.326408 3.309120 2.963512 2.688788 12 O 2.848784 2.559613 2.796663 3.134842 3.260616 13 O 3.810274 4.336584 4.531165 3.996892 3.236371 14 C 4.227611 3.785446 2.489481 1.343384 2.444496 15 H 4.927168 4.225559 2.774192 2.139765 3.453928 16 H 4.886999 4.667624 3.489334 2.137725 2.707502 17 C 3.672346 2.442197 1.342937 2.487418 3.777233 18 H 4.598851 3.453517 2.141084 2.773873 4.220465 19 H 4.035337 2.698752 2.135686 3.487319 4.657598 6 7 8 9 10 6 C 0.000000 7 H 2.184015 0.000000 8 H 3.436028 2.497120 0.000000 9 H 2.132660 4.306776 5.003710 0.000000 10 H 1.091276 2.463121 4.306110 2.491247 0.000000 11 S 2.895823 3.882818 4.032125 3.139190 3.461237 12 O 3.202821 3.438533 2.953504 4.039403 3.951061 13 O 3.208585 4.241797 5.066783 3.369225 3.320689 14 C 3.679428 5.313799 4.661465 2.644319 4.574795 15 H 4.602678 6.009875 4.929219 3.724420 5.560415 16 H 4.050656 5.945803 5.615114 2.447835 4.767453 17 C 4.209690 4.568074 2.643733 4.660583 5.297267 18 H 4.912448 5.555871 3.723303 4.931804 5.995263 19 H 4.864313 4.752507 2.442798 5.612956 5.924376 11 12 13 14 15 11 S 0.000000 12 O 1.417727 0.000000 13 O 1.415854 2.598203 0.000000 14 C 3.740407 4.081303 4.743571 0.000000 15 H 4.436015 4.556971 5.573419 1.080145 0.000000 16 H 4.112197 4.753622 4.870557 1.079534 1.799831 17 C 4.308401 3.598647 5.643243 2.949075 2.708880 18 H 4.824549 4.298648 6.172297 2.710237 2.094998 19 H 4.953197 3.986065 6.290362 4.029571 3.733540 16 17 18 19 16 H 0.000000 17 C 4.028081 0.000000 18 H 3.732375 1.080135 0.000000 19 H 5.108650 1.080619 1.801603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518079 0.8638323 0.8198268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5746659453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644517358501E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665380 -0.000190309 0.000700410 2 6 -0.002069067 -0.000479208 0.002352900 3 6 -0.001167340 -0.000270938 0.001252108 4 6 -0.000914706 -0.000251927 0.001140505 5 6 -0.001396054 -0.000260469 0.001778384 6 6 -0.000283099 -0.000149674 0.000434137 7 1 -0.000032874 -0.000008533 0.000031793 8 1 -0.000284377 -0.000026377 0.000354839 9 1 -0.000171509 -0.000029592 0.000200942 10 1 0.000017288 -0.000013185 -0.000023229 11 16 0.003427710 -0.000192137 -0.003419851 12 8 0.002454268 0.000753828 -0.003925470 13 8 0.000652544 0.001062461 0.000065155 14 6 0.000169129 -0.000189056 -0.000275863 15 1 0.000080229 -0.000012131 -0.000089268 16 1 0.000035999 -0.000012468 -0.000059285 17 6 0.000038932 0.000218144 -0.000342054 18 1 0.000113326 0.000021396 -0.000129305 19 1 -0.000005018 0.000030173 -0.000046850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925470 RMS 0.001103213 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005942563 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.24472 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031366 -1.620538 1.232920 2 6 0 -0.963446 -1.629275 0.321532 3 6 0 -1.684909 -0.401410 -0.067244 4 6 0 -1.161691 0.889214 0.457497 5 6 0 -0.002071 0.816206 1.365689 6 6 0 0.516273 -0.361529 1.778245 7 1 0 0.528581 -2.534052 1.553501 8 1 0 -1.285885 -2.553281 -0.160985 9 1 0 0.379284 1.766027 1.744385 10 1 0 1.333670 -0.407615 2.499702 11 16 0 1.450665 0.360689 -0.880774 12 8 0 0.773779 -0.765194 -1.411041 13 8 0 2.748174 0.551739 -0.348883 14 6 0 -1.714511 2.077114 0.160680 15 1 0 -2.573205 2.192860 -0.484294 16 1 0 -1.351577 3.016554 0.549418 17 6 0 -2.782206 -0.482904 -0.837305 18 1 0 -3.368478 0.372156 -1.140395 19 1 0 -3.167741 -1.416366 -1.221644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349206 0.000000 3 C 2.474329 1.476248 0.000000 4 C 2.885052 2.529936 1.488228 0.000000 5 C 2.440588 2.827523 2.523456 1.474741 0.000000 6 C 1.455204 2.432851 2.872738 2.474731 1.351274 7 H 1.088348 2.136005 3.474841 3.972027 3.397218 8 H 2.132634 1.091135 2.190561 3.499817 3.915655 9 H 3.442596 3.918611 3.498668 2.190772 1.091330 10 H 2.184471 3.393173 3.962458 3.475513 2.137270 11 S 3.226046 3.351631 3.327830 2.982400 2.713767 12 O 2.876338 2.601230 2.825469 3.158250 3.288312 13 O 3.821248 4.356880 4.543131 4.006392 3.251699 14 C 4.227342 3.785141 2.489158 1.343435 2.444256 15 H 4.926928 4.224855 2.773668 2.139821 3.453744 16 H 4.886955 4.667581 3.489106 2.137775 2.707212 17 C 3.673722 2.442326 1.343017 2.487025 3.777568 18 H 4.600261 3.453569 2.141135 2.773179 4.220230 19 H 4.037432 2.699192 2.135782 3.487041 4.658341 6 7 8 9 10 6 C 0.000000 7 H 2.184151 0.000000 8 H 3.436882 2.496421 0.000000 9 H 2.132230 4.306901 5.005960 0.000000 10 H 1.091221 2.462762 4.306414 2.491199 0.000000 11 S 2.909478 3.893001 4.061775 3.164536 3.468659 12 O 3.225026 3.460851 3.000351 4.064408 3.966769 13 O 3.215605 4.250619 5.094122 3.386429 3.321991 14 C 3.679659 5.313592 4.661303 2.643648 4.575621 15 H 4.603135 6.009774 4.928243 3.723760 5.561508 16 H 4.050965 5.945789 5.615340 2.446966 4.768552 17 C 4.211389 4.569954 2.642508 4.660240 5.299219 18 H 4.914066 5.557895 3.722180 4.930573 5.997378 19 H 4.866618 4.755360 2.441097 5.613051 5.926947 11 12 13 14 15 11 S 0.000000 12 O 1.416676 0.000000 13 O 1.415252 2.600140 0.000000 14 C 3.748210 4.091529 4.743625 0.000000 15 H 4.439096 4.561934 5.570340 1.080159 0.000000 16 H 4.117236 4.760479 4.867259 1.079530 1.799835 17 C 4.316333 3.613016 5.647490 2.947820 2.707030 18 H 4.826145 4.304080 6.170265 2.708374 2.092341 19 H 4.960220 3.999434 6.295490 4.028288 3.731444 16 17 18 19 16 H 0.000000 17 C 4.026898 0.000000 18 H 3.730443 1.080142 0.000000 19 H 5.107435 1.080604 1.801585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442756 0.8576795 0.8163831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1087486559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705111123210E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696961 -0.000182329 0.000712692 2 6 -0.001869498 -0.000415188 0.002115241 3 6 -0.001072316 -0.000239157 0.001130755 4 6 -0.000833858 -0.000220628 0.001020979 5 6 -0.001221496 -0.000242945 0.001536021 6 6 -0.000321694 -0.000152851 0.000429625 7 1 -0.000042705 -0.000010134 0.000040663 8 1 -0.000251475 -0.000018410 0.000316988 9 1 -0.000145990 -0.000027336 0.000171091 10 1 0.000007986 -0.000013031 -0.000015847 11 16 0.003175902 -0.000132424 -0.003168734 12 8 0.002337506 0.000688369 -0.003637842 13 8 0.000597147 0.000961288 0.000063840 14 6 0.000129949 -0.000173661 -0.000191618 15 1 0.000067048 -0.000010813 -0.000071020 16 1 0.000032362 -0.000012724 -0.000048700 17 6 0.000013968 0.000164728 -0.000257830 18 1 0.000099552 0.000013685 -0.000109676 19 1 -0.000005427 0.000023561 -0.000036629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637842 RMS 0.001014785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995752 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54793 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026277 -1.621923 1.238238 2 6 0 -0.976550 -1.631980 0.336226 3 6 0 -1.691980 -0.402999 -0.059117 4 6 0 -1.167318 0.887386 0.464608 5 6 0 -0.010504 0.814496 1.376157 6 6 0 0.513865 -0.362533 1.781436 7 1 0 0.524730 -2.535263 1.557586 8 1 0 -1.307709 -2.557828 -0.136790 9 1 0 0.367928 1.764200 1.757953 10 1 0 1.334513 -0.408898 2.499094 11 16 0 1.459016 0.360400 -0.889182 12 8 0 0.786288 -0.761613 -1.430298 13 8 0 2.751456 0.556789 -0.348472 14 6 0 -1.713813 2.076163 0.159524 15 1 0 -2.568789 2.192406 -0.490297 16 1 0 -1.348927 3.015923 0.545645 17 6 0 -2.782501 -0.481982 -0.839116 18 1 0 -3.362134 0.374767 -1.150124 19 1 0 -3.168424 -1.414809 -1.224568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348847 0.000000 3 C 2.474128 1.475985 0.000000 4 C 2.884407 2.529838 1.488170 0.000000 5 C 2.440597 2.828418 2.523820 1.474603 0.000000 6 C 1.455633 2.433405 2.873155 2.474411 1.350782 7 H 1.088407 2.135762 3.474778 3.971417 3.397099 8 H 2.132168 1.091148 2.190202 3.500126 3.917182 9 H 3.442769 3.919562 3.498816 2.190553 1.091291 10 H 2.184644 3.393367 3.962845 3.475434 2.136996 11 S 3.241645 3.376860 3.346723 3.001348 2.738148 12 O 2.904967 2.643056 2.854917 3.182207 3.315899 13 O 3.832889 4.376934 4.555111 4.015867 3.266371 14 C 4.226982 3.784853 2.488880 1.343475 2.444026 15 H 4.926592 4.224251 2.773236 2.139870 3.453565 16 H 4.886767 4.667497 3.488904 2.137807 2.706919 17 C 3.674793 2.442414 1.343084 2.486701 3.777865 18 H 4.601345 3.453590 2.141175 2.772608 4.220057 19 H 4.039112 2.699547 2.135866 3.486810 4.658974 6 7 8 9 10 6 C 0.000000 7 H 2.184258 0.000000 8 H 3.437592 2.495847 0.000000 9 H 2.131864 4.306985 5.007767 0.000000 10 H 1.091168 2.462441 4.306637 2.491171 0.000000 11 S 2.923721 3.904411 4.091078 3.188801 3.476742 12 O 3.247878 3.484494 3.047027 4.088973 3.983100 13 O 3.223115 4.260534 5.120788 3.402363 3.323990 14 C 3.679727 5.313277 4.661179 2.643093 4.576179 15 H 4.603395 6.009538 4.927475 3.723211 5.562285 16 H 4.051067 5.945611 5.615525 2.446240 4.769299 17 C 4.212789 4.571425 2.641479 4.659968 5.300830 18 H 4.915386 5.559468 3.721239 4.929584 5.999118 19 H 4.868531 4.757645 2.439675 5.613138 5.929078 11 12 13 14 15 11 S 0.000000 12 O 1.415727 0.000000 13 O 1.414687 2.602003 0.000000 14 C 3.756390 4.102562 4.743963 0.000000 15 H 4.442811 4.567972 5.567798 1.080169 0.000000 16 H 4.122508 4.767942 4.864147 1.079528 1.799839 17 C 4.324648 3.628215 5.651943 2.946775 2.705494 18 H 4.828227 4.310366 6.168611 2.706822 2.090114 19 H 4.967600 4.013569 6.300772 4.027219 3.729707 16 17 18 19 16 H 0.000000 17 C 4.025921 0.000000 18 H 3.728852 1.080148 0.000000 19 H 5.106429 1.080591 1.801569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368258 0.8514881 0.8128128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6410717014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760470689448E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719878 -0.000175379 0.000722875 2 6 -0.001686841 -0.000359048 0.001894082 3 6 -0.000978024 -0.000210581 0.001014630 4 6 -0.000753862 -0.000193661 0.000906496 5 6 -0.001062833 -0.000223510 0.001317065 6 6 -0.000353665 -0.000155276 0.000427986 7 1 -0.000050853 -0.000011432 0.000048605 8 1 -0.000221878 -0.000012310 0.000281356 9 1 -0.000122474 -0.000024503 0.000143651 10 1 -0.000000156 -0.000013044 -0.000008712 11 16 0.002941922 -0.000079464 -0.002937751 12 8 0.002228114 0.000628327 -0.003366650 13 8 0.000545745 0.000865150 0.000063048 14 6 0.000087874 -0.000158711 -0.000114908 15 1 0.000054153 -0.000009562 -0.000054593 16 1 0.000027848 -0.000012717 -0.000038523 17 6 -0.000014408 0.000120263 -0.000180190 18 1 0.000086201 0.000007518 -0.000091712 19 1 -0.000006985 0.000017940 -0.000026755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366650 RMS 0.000933417 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005964041 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85113 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020542 -1.623371 1.244110 2 6 0 -0.989461 -1.634543 0.350612 3 6 0 -1.699021 -0.404521 -0.051149 4 6 0 -1.172868 0.885627 0.471500 5 6 0 -0.018505 0.812765 1.385955 6 6 0 0.510984 -0.363642 1.784908 7 1 0 0.519734 -2.536633 1.562707 8 1 0 -1.328822 -2.562011 -0.113341 9 1 0 0.357556 1.762332 1.770316 10 1 0 1.334630 -0.410265 2.499027 11 16 0 1.467484 0.360244 -0.897716 12 8 0 0.799317 -0.758066 -1.449801 13 8 0 2.754758 0.561759 -0.348020 14 6 0 -1.713381 2.075206 0.158840 15 1 0 -2.564999 2.191959 -0.495296 16 1 0 -1.346487 3.015210 0.542453 17 6 0 -2.783029 -0.481283 -0.840489 18 1 0 -3.356278 0.376979 -1.159083 19 1 0 -3.169335 -1.413568 -1.226838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348544 0.000000 3 C 2.473902 1.475751 0.000000 4 C 2.883787 2.529725 1.488113 0.000000 5 C 2.440575 2.829135 2.524122 1.474480 0.000000 6 C 1.455992 2.433871 2.873482 2.474080 1.350354 7 H 1.088459 2.135558 3.474666 3.970831 3.396971 8 H 2.131784 1.091154 2.189904 3.500367 3.918410 9 H 3.442885 3.920302 3.498927 2.190372 1.091252 10 H 2.184781 3.393514 3.963139 3.475306 2.136752 11 S 3.258187 3.402069 3.365753 3.020305 2.761900 12 O 2.934689 2.685037 2.884946 3.206656 3.343330 13 O 3.845206 4.396703 4.567054 4.025264 3.280344 14 C 4.226556 3.784583 2.488644 1.343506 2.443803 15 H 4.926185 4.223742 2.772886 2.139912 3.453391 16 H 4.886463 4.667383 3.488725 2.137826 2.706620 17 C 3.675586 2.442461 1.343139 2.486438 3.778122 18 H 4.602136 3.453581 2.141206 2.772147 4.219936 19 H 4.040411 2.699821 2.135941 3.486622 4.659505 6 7 8 9 10 6 C 0.000000 7 H 2.184340 0.000000 8 H 3.438177 2.495383 0.000000 9 H 2.131553 4.307030 5.009189 0.000000 10 H 1.091116 2.462152 4.306792 2.491159 0.000000 11 S 2.938600 3.917117 4.119969 3.211882 3.485569 12 O 3.271398 3.509511 3.093432 4.112993 4.000096 13 O 3.231140 4.271562 5.146712 3.416914 3.326750 14 C 3.679657 5.312881 4.661089 2.642636 4.576507 15 H 4.603487 6.009204 4.926892 3.722754 5.562791 16 H 4.050991 5.945305 5.615672 2.445631 4.769743 17 C 4.213914 4.572533 2.640624 4.659762 5.302125 18 H 4.916433 5.560642 3.720460 4.928807 6.000512 19 H 4.870083 4.759419 2.438501 5.613219 5.930800 11 12 13 14 15 11 S 0.000000 12 O 1.414872 0.000000 13 O 1.414160 2.603769 0.000000 14 C 3.765011 4.114463 4.744649 0.000000 15 H 4.447251 4.575188 5.565883 1.080175 0.000000 16 H 4.128118 4.776103 4.861334 1.079526 1.799843 17 C 4.333394 3.644321 5.656638 2.945919 2.704241 18 H 4.830867 4.317616 6.167392 2.705551 2.088274 19 H 4.975422 4.028597 6.306276 4.026345 3.728298 16 17 18 19 16 H 0.000000 17 C 4.025126 0.000000 18 H 3.727566 1.080153 0.000000 19 H 5.105609 1.080580 1.801554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294710 0.8452606 0.8091063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1717382112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811049249052E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733251 -0.000168907 0.000729179 2 6 -0.001519482 -0.000309812 0.001689192 3 6 -0.000886495 -0.000185019 0.000905583 4 6 -0.000676898 -0.000170646 0.000799569 5 6 -0.000920207 -0.000203415 0.001121758 6 6 -0.000378638 -0.000156811 0.000427749 7 1 -0.000057321 -0.000012377 0.000055363 8 1 -0.000195382 -0.000007811 0.000248098 9 1 -0.000101242 -0.000021419 0.000118892 10 1 -0.000007120 -0.000013146 -0.000001977 11 16 0.002726194 -0.000034159 -0.002726870 12 8 0.002122190 0.000572865 -0.003108931 13 8 0.000497896 0.000775273 0.000062635 14 6 0.000045006 -0.000144289 -0.000047093 15 1 0.000041886 -0.000008418 -0.000040120 16 1 0.000022823 -0.000012437 -0.000029105 17 6 -0.000044168 0.000084398 -0.000110740 18 1 0.000073456 0.000002800 -0.000075508 19 1 -0.000009246 0.000013330 -0.000017672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108931 RMS 0.000858743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15433 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014169 -1.624887 1.250545 2 6 0 -1.002150 -1.636967 0.364639 3 6 0 -1.705998 -0.405976 -0.043383 4 6 0 -1.178311 0.883939 0.478137 5 6 0 -0.026057 0.811027 1.395068 6 6 0 0.507625 -0.364853 1.788691 7 1 0 0.513600 -2.538161 1.568893 8 1 0 -1.349172 -2.565844 -0.090750 9 1 0 0.348218 1.760453 1.781406 10 1 0 1.334001 -0.411727 2.499555 11 16 0 1.476073 0.360219 -0.906386 12 8 0 0.812863 -0.754564 -1.469498 13 8 0 2.758075 0.566632 -0.347522 14 6 0 -1.713268 2.074242 0.158648 15 1 0 -2.561914 2.191510 -0.499251 16 1 0 -1.344356 3.014418 0.539894 17 6 0 -2.783830 -0.480785 -0.841398 18 1 0 -3.350978 0.378825 -1.167209 19 1 0 -3.170559 -1.412613 -1.228403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.473655 1.475541 0.000000 4 C 2.883198 2.529602 1.488059 0.000000 5 C 2.440529 2.829703 2.524370 1.474370 0.000000 6 C 1.456291 2.434260 2.873728 2.473745 1.349982 7 H 1.088507 2.135387 3.474516 3.970275 3.396838 8 H 2.131471 1.091153 2.189656 3.500547 3.919381 9 H 3.442953 3.920866 3.499011 2.190223 1.091214 10 H 2.184889 3.393624 3.963352 3.475139 2.136534 11 S 3.275693 3.427222 3.384880 3.039234 2.785016 12 O 2.965469 2.727080 2.915472 3.231524 3.370548 13 O 3.858185 4.416142 4.578910 4.034542 3.293590 14 C 4.226089 3.784335 2.488444 1.343530 2.443589 15 H 4.925736 4.223317 2.772606 2.139950 3.453223 16 H 4.886079 4.667248 3.488567 2.137832 2.706320 17 C 3.676138 2.442471 1.343185 2.486230 3.778343 18 H 4.602674 3.453544 2.141228 2.771784 4.219853 19 H 4.041378 2.700021 2.136007 3.486471 4.659943 6 7 8 9 10 6 C 0.000000 7 H 2.184402 0.000000 8 H 3.438656 2.495016 0.000000 9 H 2.131288 4.307040 5.010284 0.000000 10 H 1.091065 2.461891 4.306892 2.491159 0.000000 11 S 2.954161 3.931154 4.148388 3.233720 3.495215 12 O 3.295579 3.535901 3.139439 4.136373 4.017773 13 O 3.239691 4.283696 5.171829 3.430008 3.330319 14 C 3.679482 5.312437 4.661025 2.642259 4.576651 15 H 4.603449 6.008810 4.926462 3.722375 5.563078 16 H 4.050778 5.944911 5.615787 2.445115 4.769941 17 C 4.214793 4.573330 2.639921 4.659611 5.303137 18 H 4.917237 5.561477 3.719821 4.928212 6.001596 19 H 4.871313 4.760751 2.437549 5.613295 5.932158 11 12 13 14 15 11 S 0.000000 12 O 1.414102 0.000000 13 O 1.413670 2.605425 0.000000 14 C 3.774131 4.127267 4.745735 0.000000 15 H 4.452496 4.583650 5.564668 1.080178 0.000000 16 H 4.134165 4.785026 4.858920 1.079526 1.799847 17 C 4.342613 3.661374 5.661599 2.945227 2.703234 18 H 4.834128 4.325912 6.166659 2.704520 2.086771 19 H 4.983756 4.044602 6.312057 4.025638 3.727172 16 17 18 19 16 H 0.000000 17 C 4.024488 0.000000 18 H 3.726538 1.080157 0.000000 19 H 5.104948 1.080572 1.801540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222252 0.8390027 0.8052567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7010958606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857274361380E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736788 -0.000162403 0.000730021 2 6 -0.001366196 -0.000266705 0.001500461 3 6 -0.000799264 -0.000162249 0.000804785 4 6 -0.000604609 -0.000151056 0.000701782 5 6 -0.000793614 -0.000183654 0.000950059 6 6 -0.000396597 -0.000157145 0.000427462 7 1 -0.000062133 -0.000012916 0.000060707 8 1 -0.000171762 -0.000004647 0.000217353 9 1 -0.000082498 -0.000018385 0.000096993 10 1 -0.000012917 -0.000013257 0.000004194 11 16 0.002528412 0.000003418 -0.002535315 12 8 0.002016939 0.000521080 -0.002862407 13 8 0.000453143 0.000692288 0.000062313 14 6 0.000003409 -0.000130460 0.000011176 15 1 0.000030584 -0.000007390 -0.000027640 16 1 0.000017618 -0.000011914 -0.000020667 17 6 -0.000073407 0.000056326 -0.000050483 18 1 0.000061486 -0.000000606 -0.000061113 19 1 -0.000011804 0.000009676 -0.000009678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862407 RMS 0.000790270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.45753 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007180 -1.626470 1.257534 2 6 0 -1.014589 -1.639259 0.378260 3 6 0 -1.712881 -0.407363 -0.035853 4 6 0 -1.183625 0.882322 0.484498 5 6 0 -0.033157 0.809293 1.403501 6 6 0 0.503794 -0.366165 1.792808 7 1 0 0.506370 -2.539838 1.576137 8 1 0 -1.368718 -2.569339 -0.069115 9 1 0 0.339928 1.758588 1.791205 10 1 0 1.332619 -0.413292 2.500721 11 16 0 1.484789 0.360325 -0.915209 12 8 0 0.826901 -0.751119 -1.489316 13 8 0 2.761401 0.571393 -0.346973 14 6 0 -1.713513 2.073271 0.158956 15 1 0 -2.559591 2.191049 -0.502154 16 1 0 -1.342617 3.013559 0.537997 17 6 0 -2.784935 -0.480462 -0.841831 18 1 0 -3.346287 0.380346 -1.174458 19 1 0 -3.172159 -1.411907 -1.229241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348072 0.000000 3 C 2.473395 1.475354 0.000000 4 C 2.882645 2.529473 1.488007 0.000000 5 C 2.440466 2.830148 2.524572 1.474272 0.000000 6 C 1.456541 2.434584 2.873907 2.473414 1.349658 7 H 1.088549 2.135244 3.474339 3.969753 3.396700 8 H 2.131219 1.091146 2.189451 3.500673 3.920137 9 H 3.442985 3.921287 3.499072 2.190100 1.091177 10 H 2.184972 3.393703 3.963497 3.474947 2.136340 11 S 3.294161 3.452287 3.404072 3.058120 2.807516 12 O 2.997227 2.769065 2.946390 3.256729 3.397495 13 O 3.871793 4.435205 4.590638 4.043668 3.306102 14 C 4.225606 3.784108 2.488272 1.343547 2.443385 15 H 4.925269 4.222964 2.772382 2.139984 3.453063 16 H 4.885648 4.667101 3.488424 2.137828 2.706025 17 C 3.676490 2.442449 1.343222 2.486066 3.778528 18 H 4.603003 3.453485 2.141243 2.771501 4.219798 19 H 4.042065 2.700159 2.136066 3.486353 4.660301 6 7 8 9 10 6 C 0.000000 7 H 2.184447 0.000000 8 H 3.439045 2.494730 0.000000 9 H 2.131063 4.307020 5.011109 0.000000 10 H 1.091015 2.461654 4.306950 2.491166 0.000000 11 S 2.970436 3.946524 4.176279 3.254308 3.505740 12 O 3.320380 3.563602 3.184908 4.159037 4.036121 13 O 3.248764 4.296891 5.196084 3.441623 3.334724 14 C 3.679235 5.311973 4.660980 2.641947 4.576656 15 H 4.603316 6.008386 4.926155 3.722059 5.563196 16 H 4.050471 5.944468 5.615872 2.444675 4.769955 17 C 4.215462 4.573870 2.639350 4.659505 5.303906 18 H 4.917831 5.562033 3.719302 4.927766 6.002413 19 H 4.872267 4.761717 2.436790 5.613367 5.933201 11 12 13 14 15 11 S 0.000000 12 O 1.413408 0.000000 13 O 1.413216 2.606967 0.000000 14 C 3.783801 4.140976 4.747258 0.000000 15 H 4.458607 4.593383 5.564200 1.080178 0.000000 16 H 4.140734 4.794747 4.856985 1.079526 1.799850 17 C 4.352339 3.679382 5.666845 2.944669 2.702432 18 H 4.838068 4.335302 6.166448 2.703689 2.085552 19 H 4.992654 4.061621 6.318150 4.025072 3.726284 16 17 18 19 16 H 0.000000 17 C 4.023977 0.000000 18 H 3.725722 1.080161 0.000000 19 H 5.104420 1.080564 1.801526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151025 0.8327232 0.8012594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2296894150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899540217063E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000730767 -0.000155473 0.000724156 2 6 -0.001226001 -0.000229113 0.001327885 3 6 -0.000717522 -0.000142055 0.000712833 4 6 -0.000538172 -0.000134307 0.000614034 5 6 -0.000682839 -0.000164978 0.000801564 6 6 -0.000407801 -0.000155904 0.000425876 7 1 -0.000065347 -0.000013020 0.000064487 8 1 -0.000150780 -0.000002540 0.000189234 9 1 -0.000066348 -0.000015638 0.000078031 10 1 -0.000017592 -0.000013308 0.000009648 11 16 0.002347777 0.000033784 -0.002361832 12 8 0.001910680 0.000472135 -0.002625715 13 8 0.000411102 0.000616356 0.000061773 14 6 -0.000035075 -0.000117306 0.000059753 15 1 0.000020511 -0.000006472 -0.000017107 16 1 0.000012529 -0.000011197 -0.000013301 17 6 -0.000100480 0.000035065 0.000000139 18 1 0.000050454 -0.000002903 -0.000048543 19 1 -0.000014329 0.000006874 -0.000002916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625715 RMS 0.000727458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.76073 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000381 -1.628116 1.265049 2 6 0 -1.026750 -1.641422 0.391439 3 6 0 -1.719648 -0.408682 -0.028579 4 6 0 -1.188801 0.880774 0.490576 5 6 0 -0.039819 0.807571 1.411282 6 6 0 0.499506 -0.367571 1.797269 7 1 0 0.498112 -2.541651 1.584391 8 1 0 -1.387430 -2.572516 -0.048508 9 1 0 0.332657 1.756755 1.799740 10 1 0 1.330495 -0.414959 2.502547 11 16 0 1.493638 0.360555 -0.924202 12 8 0 0.841391 -0.747751 -1.509168 13 8 0 2.764729 0.576033 -0.346371 14 6 0 -1.714146 2.072296 0.159759 15 1 0 -2.558057 2.190572 -0.504024 16 1 0 -1.341333 3.012642 0.536772 17 6 0 -2.786364 -0.480286 -0.841793 18 1 0 -3.342242 0.381585 -1.180809 19 1 0 -3.174177 -1.411411 -1.229364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347889 0.000000 3 C 2.473129 1.475185 0.000000 4 C 2.882131 2.529341 1.487957 0.000000 5 C 2.440391 2.830491 2.524736 1.474184 0.000000 6 C 1.456750 2.434854 2.874031 2.473094 1.349376 7 H 1.088587 2.135123 3.474146 3.969270 3.396560 8 H 2.131016 1.091136 2.189279 3.500754 3.920717 9 H 3.442987 3.921595 3.499118 2.189998 1.091141 10 H 2.185036 3.393758 3.963585 3.474739 2.136165 11 S 3.313566 3.477237 3.423313 3.076963 2.829452 12 O 3.029835 2.810856 2.977588 3.282187 3.424118 13 O 3.885972 4.453851 4.602205 4.052622 3.317898 14 C 4.225128 3.783899 2.488123 1.343559 2.443197 15 H 4.924805 4.222669 2.772201 2.140014 3.452913 16 H 4.885199 4.666948 3.488295 2.137817 2.705743 17 C 3.676682 2.442404 1.343253 2.485940 3.778681 18 H 4.603168 3.453408 2.141254 2.771286 4.219762 19 H 4.042528 2.700250 2.136119 3.486262 4.660589 6 7 8 9 10 6 C 0.000000 7 H 2.184478 0.000000 8 H 3.439361 2.494511 0.000000 9 H 2.130869 4.306976 5.011717 0.000000 10 H 1.090966 2.461440 4.306977 2.491176 0.000000 11 S 2.987452 3.963194 4.203605 3.273700 3.517193 12 O 3.345736 3.592496 3.229697 4.180937 4.055099 13 O 3.258345 4.311073 5.219436 3.451792 3.339974 14 C 3.678946 5.311513 4.660944 2.641687 4.576564 15 H 4.603122 6.007960 4.925938 3.721795 5.563192 16 H 4.050108 5.944008 5.615930 2.444296 4.769841 17 C 4.215957 4.574208 2.638890 4.659436 5.304470 18 H 4.918253 5.562370 3.718885 4.927439 6.003005 19 H 4.872992 4.762391 2.436195 5.613434 5.933982 11 12 13 14 15 11 S 0.000000 12 O 1.412782 0.000000 13 O 1.412796 2.608396 0.000000 14 C 3.794062 4.155569 4.749241 0.000000 15 H 4.465619 4.604379 5.564499 1.080177 0.000000 16 H 4.147899 4.805279 4.855589 1.079527 1.799854 17 C 4.362593 3.698315 5.672379 2.944220 2.701795 18 H 4.842729 4.345803 6.166781 2.703021 2.084566 19 H 5.002148 4.079648 6.324572 4.024621 3.725588 16 17 18 19 16 H 0.000000 17 C 4.023569 0.000000 18 H 3.725075 1.080164 0.000000 19 H 5.103999 1.080558 1.801511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081161 0.8264328 0.7971126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7581872512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938204204044E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715887 -0.000147845 0.000710901 2 6 -0.001098103 -0.000196487 0.001171353 3 6 -0.000642155 -0.000124188 0.000629971 4 6 -0.000478313 -0.000119824 0.000536655 5 6 -0.000587409 -0.000147868 0.000675414 6 6 -0.000412747 -0.000152835 0.000422076 7 1 -0.000067059 -0.000012704 0.000066630 8 1 -0.000132215 -0.000001239 0.000163824 9 1 -0.000052815 -0.000013337 0.000062008 10 1 -0.000021225 -0.000013241 0.000014292 11 16 0.002183265 0.000057889 -0.002204823 12 8 0.001802734 0.000425241 -0.002398471 13 8 0.000371449 0.000547332 0.000060714 14 6 -0.000069031 -0.000104929 0.000098946 15 1 0.000011867 -0.000005655 -0.000008447 16 1 0.000007787 -0.000010348 -0.000007027 17 6 -0.000124075 0.000019531 0.000041171 18 1 0.000040501 -0.000004300 -0.000037754 19 1 -0.000016569 0.000004805 0.000002568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398471 RMS 0.000669783 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203642 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06393 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008459 -1.629814 1.273041 2 6 0 -1.038615 -1.643462 0.404146 3 6 0 -1.726286 -0.409933 -0.021574 4 6 0 -1.193840 0.879293 0.496379 5 6 0 -0.046078 0.805866 1.418460 6 6 0 0.494783 -0.369062 1.802076 7 1 0 0.488923 -2.543579 1.593573 8 1 0 -1.405299 -2.575393 -0.028978 9 1 0 0.326339 1.754964 1.807093 10 1 0 1.327654 -0.416728 2.505038 11 16 0 1.502629 0.360903 -0.933386 12 8 0 0.856280 -0.744482 -1.528961 13 8 0 2.768050 0.580543 -0.345714 14 6 0 -1.715178 2.071321 0.161042 15 1 0 -2.557310 2.190077 -0.504907 16 1 0 -1.340544 3.011681 0.536215 17 6 0 -2.788125 -0.480227 -0.841300 18 1 0 -3.338861 0.382587 -1.186267 19 1 0 -3.176629 -1.411084 -1.228808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347734 0.000000 3 C 2.472866 1.475033 0.000000 4 C 2.881658 2.529208 1.487910 0.000000 5 C 2.440308 2.830754 2.524869 1.474104 0.000000 6 C 1.456924 2.435080 2.874111 2.472789 1.349129 7 H 1.088621 2.135022 3.473945 3.968826 3.396421 8 H 2.130853 1.091123 2.189133 3.500796 3.921157 9 H 3.442968 3.921818 3.499152 2.189912 1.091108 10 H 2.185084 3.393796 3.963629 3.474523 2.136007 11 S 3.333866 3.502055 3.442598 3.095788 2.850906 12 O 3.063136 2.852314 3.008951 3.307814 3.450379 13 O 3.900648 4.472045 4.613585 4.061397 3.329024 14 C 4.224670 3.783709 2.487990 1.343568 2.443025 15 H 4.924359 4.222421 2.772051 2.140042 3.452777 16 H 4.884756 4.666793 3.488176 2.137800 2.705479 17 C 3.676756 2.442343 1.343278 2.485845 3.778806 18 H 4.603209 3.453320 2.141261 2.771124 4.219738 19 H 4.042820 2.700304 2.136168 3.486194 4.660820 6 7 8 9 10 6 C 0.000000 7 H 2.184498 0.000000 8 H 3.439617 2.494346 0.000000 9 H 2.130701 4.306913 5.012157 0.000000 10 H 1.090917 2.461246 4.306983 2.491186 0.000000 11 S 3.005222 3.981097 4.230347 3.292004 3.529601 12 O 3.371562 3.622419 3.273671 4.202061 4.074648 13 O 3.268409 4.326129 5.241861 3.460606 3.346054 14 C 3.678640 5.311075 4.660911 2.641468 4.576410 15 H 4.602895 6.007550 4.925784 3.721572 5.563106 16 H 4.049723 5.943557 5.615963 2.443965 4.769647 17 C 4.216311 4.574393 2.638522 4.659393 5.304870 18 H 4.918536 5.562544 3.718552 4.927201 6.003415 19 H 4.873534 4.762841 2.435738 5.613495 5.934552 11 12 13 14 15 11 S 0.000000 12 O 1.412215 0.000000 13 O 1.412406 2.609718 0.000000 14 C 3.804943 4.171001 4.751690 0.000000 15 H 4.473543 4.616592 5.565555 1.080175 0.000000 16 H 4.155717 4.816611 4.854768 1.079529 1.799858 17 C 4.373392 3.718118 5.678198 2.943859 2.701289 18 H 4.848138 4.357399 6.167664 2.702482 2.083769 19 H 5.012252 4.098635 6.331323 4.024259 3.725043 16 17 18 19 16 H 0.000000 17 C 4.023240 0.000000 18 H 3.724560 1.080167 0.000000 19 H 5.103661 1.080551 1.801495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012767 0.8201434 0.7928163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2872960759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973587158489E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693213 -0.000139414 0.000690190 2 6 -0.000981839 -0.000168288 0.001030598 3 6 -0.000573665 -0.000108411 0.000556103 4 6 -0.000425397 -0.000107114 0.000469550 5 6 -0.000506638 -0.000132563 0.000570377 6 6 -0.000412086 -0.000147859 0.000415500 7 1 -0.000067394 -0.000012012 0.000067178 8 1 -0.000115836 -0.000000513 0.000141134 9 1 -0.000041807 -0.000011540 0.000048827 10 1 -0.000023905 -0.000013021 0.000018062 11 16 0.002033616 0.000076757 -0.002062561 12 8 0.001693340 0.000379876 -0.002181088 13 8 0.000333975 0.000484861 0.000058897 14 6 -0.000097513 -0.000093416 0.000129351 15 1 0.000004741 -0.000004929 -0.000001519 16 1 0.000003565 -0.000009426 -0.000001822 17 6 -0.000143313 0.000008679 0.000073081 18 1 0.000031721 -0.000005006 -0.000028666 19 1 -0.000018353 0.000003338 0.000006809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181088 RMS 0.000616776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36713 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016986 -1.631553 1.281449 2 6 0 -1.050170 -1.645383 0.416366 3 6 0 -1.732791 -0.411118 -0.014834 4 6 0 -1.198754 0.877875 0.501931 5 6 0 -0.051983 0.804183 1.425106 6 6 0 0.489654 -0.370628 1.807223 7 1 0 0.478923 -2.545598 1.603565 8 1 0 -1.422327 -2.577995 -0.010542 9 1 0 0.320865 1.753219 1.813388 10 1 0 1.324132 -0.418589 2.508181 11 16 0 1.511774 0.361362 -0.942785 12 8 0 0.871508 -0.741339 -1.548598 13 8 0 2.771356 0.584919 -0.345005 14 6 0 -1.716608 2.070351 0.162782 15 1 0 -2.557316 2.189568 -0.504877 16 1 0 -1.340268 3.010688 0.536304 17 6 0 -2.790215 -0.480258 -0.840381 18 1 0 -3.336141 0.383394 -1.190858 19 1 0 -3.179510 -1.410884 -1.227630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.472610 1.474895 0.000000 4 C 2.881224 2.529077 1.487866 0.000000 5 C 2.440219 2.830955 2.524976 1.474031 0.000000 6 C 1.457070 2.435270 2.874159 2.472502 1.348912 7 H 1.088652 2.134937 3.473744 3.968421 3.396283 8 H 2.130723 1.091108 2.189009 3.500808 3.921487 9 H 3.442932 3.921977 3.499179 2.189837 1.091076 10 H 2.185120 3.393821 3.963640 3.474308 2.135864 11 S 3.355001 3.526737 3.461939 3.114635 2.871992 12 O 3.096945 2.893307 3.040370 3.333542 3.476261 13 O 3.915732 4.489766 4.624765 4.070000 3.339553 14 C 4.224242 3.783533 2.487870 1.343575 2.442872 15 H 4.923942 4.222207 2.771923 2.140068 3.452655 16 H 4.884334 4.666641 3.488064 2.137779 2.705239 17 C 3.676744 2.442271 1.343299 2.485774 3.778907 18 H 4.603163 3.453226 2.141265 2.771006 4.219720 19 H 4.042986 2.700334 2.136212 3.486143 4.661004 6 7 8 9 10 6 C 0.000000 7 H 2.184510 0.000000 8 H 3.439827 2.494222 0.000000 9 H 2.130553 4.306836 5.012470 0.000000 10 H 1.090870 2.461072 4.306976 2.491191 0.000000 11 S 3.023753 4.000137 4.256506 3.309384 3.542980 12 O 3.397760 3.653164 3.316716 4.222437 4.094691 13 O 3.278921 4.341925 5.263352 3.468212 3.352933 14 C 3.678336 5.310668 4.660876 2.641282 4.576224 15 H 4.602656 6.007169 4.925671 3.721381 5.562971 16 H 4.049340 5.943132 5.615973 2.443673 4.769410 17 C 4.216558 4.574469 2.638229 4.659369 5.305141 18 H 4.918714 5.562600 3.718287 4.927028 6.003684 19 H 4.873933 4.763127 2.435394 5.613552 5.934958 11 12 13 14 15 11 S 0.000000 12 O 1.411700 0.000000 13 O 1.412044 2.610942 0.000000 14 C 3.816461 4.187214 4.754596 0.000000 15 H 4.482365 4.629947 5.567334 1.080172 0.000000 16 H 4.164226 4.828714 4.854536 1.079530 1.799861 17 C 4.384737 3.738710 5.684283 2.943564 2.700884 18 H 4.854308 4.370048 6.169085 2.702046 2.083124 19 H 5.022961 4.118502 6.338380 4.023968 3.724615 16 17 18 19 16 H 0.000000 17 C 4.022973 0.000000 18 H 3.724147 1.080169 0.000000 19 H 5.103389 1.080545 1.801477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945917 0.8138667 0.7883725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8176842240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100597641203E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664052 -0.000130210 0.000662562 2 6 -0.000876546 -0.000143995 0.000905047 3 6 -0.000512273 -0.000094490 0.000490946 4 6 -0.000379454 -0.000095777 0.000412322 5 6 -0.000439551 -0.000119065 0.000484760 6 6 -0.000406589 -0.000141102 0.000406038 7 1 -0.000066506 -0.000011033 0.000066259 8 1 -0.000101423 -0.000000169 0.000121114 9 1 -0.000033155 -0.000010223 0.000038329 10 1 -0.000025742 -0.000012635 0.000020957 11 16 0.001897516 0.000091355 -0.001933312 12 8 0.001583376 0.000335748 -0.001974547 13 8 0.000298537 0.000428489 0.000056166 14 6 -0.000120070 -0.000082813 0.000151754 15 1 -0.000000869 -0.000004286 0.000003817 16 1 -0.000000050 -0.000008482 0.000002398 17 6 -0.000157716 0.000001547 0.000096644 18 1 0.000024155 -0.000005208 -0.000021146 19 1 -0.000019589 0.000002349 0.000009893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974547 RMS 0.000568041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773336 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67034 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025886 -1.633315 1.290199 2 6 0 -1.061409 -1.647190 0.428094 3 6 0 -1.739167 -0.412239 -0.008349 4 6 0 -1.203564 0.876518 0.507266 5 6 0 -0.057598 0.802524 1.431310 6 6 0 0.484150 -0.372255 1.812694 7 1 0 0.468248 -2.547679 1.614228 8 1 0 -1.438533 -2.580344 0.006806 9 1 0 0.316099 1.751518 1.818791 10 1 0 1.319975 -0.420531 2.511950 11 16 0 1.521084 0.361924 -0.952426 12 8 0 0.887016 -0.738351 -1.567991 13 8 0 2.774638 0.589157 -0.344248 14 6 0 -1.718423 2.069390 0.164947 15 1 0 -2.558017 2.189052 -0.504027 16 1 0 -1.340506 3.009676 0.537009 17 6 0 -2.792617 -0.480352 -0.839075 18 1 0 -3.334064 0.384047 -1.194629 19 1 0 -3.182792 -1.410776 -1.225908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347489 0.000000 3 C 2.472365 1.474769 0.000000 4 C 2.880829 2.528948 1.487825 0.000000 5 C 2.440129 2.831109 2.525063 1.473965 0.000000 6 C 1.457193 2.435432 2.874184 2.472237 1.348721 7 H 1.088679 2.134864 3.473549 3.968053 3.396149 8 H 2.130619 1.091093 2.188902 3.500795 3.921733 9 H 3.442885 3.922089 3.499200 2.189771 1.091046 10 H 2.185146 3.393838 3.963626 3.474096 2.135732 11 S 3.376902 3.551288 3.481357 3.133562 2.892847 12 O 3.131070 2.933719 3.071753 3.359318 3.501771 13 O 3.931124 4.506996 4.635737 4.078449 3.349581 14 C 4.223849 3.783369 2.487759 1.343579 2.442737 15 H 4.923558 4.222018 2.771808 2.140093 3.452547 16 H 4.883942 4.666493 3.487957 2.137756 2.705022 17 C 3.676675 2.442194 1.343318 2.485723 3.778988 18 H 4.603060 3.453131 2.141267 2.770920 4.219704 19 H 4.043065 2.700348 2.136253 3.486108 4.661152 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 3.440000 2.494131 0.000000 9 H 2.130420 4.306749 5.012689 0.000000 10 H 1.090823 2.460915 4.306960 2.491191 0.000000 11 S 3.043048 4.020195 4.282103 3.326049 3.557328 12 O 3.424231 3.684501 3.358735 4.242132 4.115140 13 O 3.289840 4.358302 5.283918 3.474800 3.360563 14 C 3.678046 5.310298 4.660834 2.641121 4.576024 15 H 4.602419 6.006820 4.925579 3.721217 5.562810 16 H 4.048974 5.942741 5.615963 2.443412 4.769158 17 C 4.216724 4.574470 2.637997 4.659357 5.305315 18 H 4.918814 5.562577 3.718077 4.926902 6.003844 19 H 4.874226 4.763298 2.435140 5.613602 5.935240 11 12 13 14 15 11 S 0.000000 12 O 1.411229 0.000000 13 O 1.411706 2.612076 0.000000 14 C 3.828624 4.204140 4.757937 0.000000 15 H 4.492050 4.644347 5.569775 1.080168 0.000000 16 H 4.173452 4.841548 4.854887 1.079532 1.799865 17 C 4.396623 3.759998 5.690609 2.943321 2.700557 18 H 4.861235 4.383685 6.171017 2.701689 2.082600 19 H 5.034253 4.139144 6.345709 4.023731 3.724274 16 17 18 19 16 H 0.000000 17 C 4.022751 0.000000 18 H 3.723811 1.080170 0.000000 19 H 5.103165 1.080539 1.801458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880648 0.8076136 0.7837847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3499237203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103563052263E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629811 -0.000120389 0.000629011 2 6 -0.000781564 -0.000123098 0.000793883 3 6 -0.000457847 -0.000082188 0.000433989 4 6 -0.000340200 -0.000085508 0.000364271 5 6 -0.000384951 -0.000107212 0.000416587 6 6 -0.000397129 -0.000132836 0.000393959 7 1 -0.000064562 -0.000009870 0.000064073 8 1 -0.000088764 -0.000000058 0.000103624 9 1 -0.000026615 -0.000009293 0.000030284 10 1 -0.000026856 -0.000012095 0.000023034 11 16 0.001773660 0.000102449 -0.001815455 12 8 0.001474134 0.000292803 -0.001780084 13 8 0.000265008 0.000377745 0.000052453 14 6 -0.000136736 -0.000073127 0.000167129 15 1 -0.000005052 -0.000003713 0.000007741 16 1 -0.000003019 -0.000007559 0.000005712 17 6 -0.000167235 -0.000002713 0.000112878 18 1 0.000017785 -0.000005057 -0.000015034 19 1 -0.000020247 0.000001718 0.000011944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815455 RMS 0.000523263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630267 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97356 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035080 -1.635085 1.299211 2 6 0 -1.072331 -1.648887 0.439336 3 6 0 -1.745423 -0.413295 -0.002099 4 6 0 -1.208300 0.875219 0.512429 5 6 0 -0.063002 0.800890 1.437176 6 6 0 0.478302 -0.373926 1.818472 7 1 0 0.457042 -2.549791 1.625405 8 1 0 -1.453944 -2.582461 0.023091 9 1 0 0.311879 1.749856 1.823497 10 1 0 1.315232 -0.422538 2.516309 11 16 0 1.530571 0.362583 -0.962335 12 8 0 0.902745 -0.735552 -1.587061 13 8 0 2.777885 0.593253 -0.343449 14 6 0 -1.720597 2.068447 0.167502 15 1 0 -2.559333 2.188536 -0.502462 16 1 0 -1.341238 3.008655 0.538294 17 6 0 -2.795310 -0.480486 -0.837425 18 1 0 -3.332595 0.384583 -1.197635 19 1 0 -3.186430 -1.410726 -1.223725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347392 0.000000 3 C 2.472135 1.474655 0.000000 4 C 2.880468 2.528823 1.487787 0.000000 5 C 2.440038 2.831226 2.525134 1.473903 0.000000 6 C 1.457297 2.435571 2.874193 2.471991 1.348551 7 H 1.088704 2.134800 3.473362 3.967717 3.396018 8 H 2.130534 1.091076 2.188807 3.500764 3.921915 9 H 3.442830 3.922167 3.499217 2.189711 1.091016 10 H 2.185164 3.393849 3.963594 3.473892 2.135611 11 S 3.399489 3.575723 3.500882 3.152640 2.913630 12 O 3.165318 2.973448 3.103022 3.385107 3.526943 13 O 3.946719 4.523728 4.646501 4.086772 3.359222 14 C 4.223491 3.783215 2.487654 1.343583 2.442620 15 H 4.923206 4.221845 2.771703 2.140116 3.452453 16 H 4.883581 4.666348 3.487855 2.137730 2.704830 17 C 3.676572 2.442117 1.343334 2.485688 3.779053 18 H 4.602923 3.453037 2.141268 2.770861 4.219689 19 H 4.043087 2.700353 2.136291 3.486084 4.661271 6 7 8 9 10 6 C 0.000000 7 H 2.184517 0.000000 8 H 3.440144 2.494062 0.000000 9 H 2.130298 4.306655 5.012840 0.000000 10 H 1.090776 2.460773 4.306941 2.491185 0.000000 11 S 3.063103 4.041137 4.307166 3.342244 3.572639 12 O 3.450881 3.716188 3.399654 4.261253 4.135912 13 O 3.301124 4.375091 5.303573 3.480599 3.368887 14 C 3.677777 5.309964 4.660784 2.640981 4.575823 15 H 4.602193 6.006504 4.925496 3.721074 5.562639 16 H 4.048634 5.942386 5.615934 2.443178 4.768906 17 C 4.216833 4.574424 2.637812 4.659351 5.305417 18 H 4.918859 5.562505 3.717910 4.926804 6.003926 19 H 4.874442 4.763393 2.434959 5.613645 5.935431 11 12 13 14 15 11 S 0.000000 12 O 1.410797 0.000000 13 O 1.411389 2.613129 0.000000 14 C 3.841432 4.221708 4.761681 0.000000 15 H 4.502544 4.659681 5.572801 1.080163 0.000000 16 H 4.183404 4.855067 4.855802 1.079533 1.799868 17 C 4.409038 3.781880 5.697142 2.943118 2.700289 18 H 4.868904 4.398233 6.173422 2.701395 2.082173 19 H 5.046093 4.160436 6.353257 4.023534 3.723998 16 17 18 19 16 H 0.000000 17 C 4.022565 0.000000 18 H 3.723534 1.080171 0.000000 19 H 5.102977 1.080533 1.801438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816953 0.8013932 0.7790580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8844600280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106278461159E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591916 -0.000110158 0.000590888 2 6 -0.000696121 -0.000105106 0.000695988 3 6 -0.000410007 -0.000071275 0.000384577 4 6 -0.000307115 -0.000076082 0.000324522 5 6 -0.000341498 -0.000096728 0.000363689 6 6 -0.000384585 -0.000123471 0.000379793 7 1 -0.000061750 -0.000008633 0.000060872 8 1 -0.000077668 -0.000000086 0.000088471 9 1 -0.000021897 -0.000008624 0.000024417 10 1 -0.000027370 -0.000011424 0.000024392 11 16 0.001660842 0.000110577 -0.001707532 12 8 0.001367060 0.000251201 -0.001598904 13 8 0.000233247 0.000332149 0.000047752 14 6 -0.000147920 -0.000064316 0.000176513 15 1 -0.000007964 -0.000003199 0.000010433 16 1 -0.000005364 -0.000006680 0.000008245 17 6 -0.000172153 -0.000004813 0.000122919 18 1 0.000012540 -0.000004678 -0.000010152 19 1 -0.000020361 0.000001346 0.000013118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707532 RMS 0.000482188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564105 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27678 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044488 -1.636842 1.308399 2 6 0 -1.082937 -1.650478 0.450101 3 6 0 -1.751572 -0.414287 0.003941 4 6 0 -1.212996 0.873978 0.517473 5 6 0 -0.068278 0.799285 1.442817 6 6 0 0.472142 -0.375625 1.824539 7 1 0 0.445458 -2.551906 1.636933 8 1 0 -1.468587 -2.584366 0.038350 9 1 0 0.308030 1.748228 1.827721 10 1 0 1.309954 -0.424592 2.521220 11 16 0 1.540246 0.363329 -0.972537 12 8 0 0.918640 -0.732974 -1.605743 13 8 0 2.781086 0.597206 -0.342617 14 6 0 -1.723101 2.067528 0.170410 15 1 0 -2.561174 2.188033 -0.500301 16 1 0 -1.342440 3.007638 0.540117 17 6 0 -2.798263 -0.480638 -0.835476 18 1 0 -3.331691 0.385035 -1.199943 19 1 0 -3.190369 -1.410705 -1.221175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347308 0.000000 3 C 2.471920 1.474551 0.000000 4 C 2.880138 2.528702 1.487752 0.000000 5 C 2.439948 2.831317 2.525194 1.473846 0.000000 6 C 1.457386 2.435694 2.874192 2.471764 1.348398 7 H 1.088725 2.134744 3.473185 3.967410 3.395892 8 H 2.130466 1.091060 2.188723 3.500718 3.922052 9 H 3.442770 3.922223 3.499230 2.189654 1.090987 10 H 2.185177 3.393856 3.963552 3.473696 2.135498 11 S 3.422680 3.600057 3.520549 3.171945 2.934509 12 O 3.199503 3.012411 3.134115 3.410896 3.551836 13 O 3.962410 4.539952 4.657061 4.095003 3.368603 14 C 4.223164 3.783068 2.487554 1.343585 2.442519 15 H 4.922883 4.221684 2.771603 2.140138 3.452371 16 H 4.883250 4.666207 3.487757 2.137703 2.704659 17 C 3.676450 2.442044 1.343348 2.485664 3.779106 18 H 4.602768 3.452948 2.141268 2.770821 4.219674 19 H 4.043074 2.700356 2.136327 3.486068 4.661369 6 7 8 9 10 6 C 0.000000 7 H 2.184515 0.000000 8 H 3.440267 2.494010 0.000000 9 H 2.130186 4.306557 5.012942 0.000000 10 H 1.090730 2.460646 4.306920 2.491173 0.000000 11 S 3.083916 4.062818 4.331729 3.358235 3.588898 12 O 3.477628 3.747981 3.439411 4.279939 4.156928 13 O 3.312732 4.392116 5.322336 3.485861 3.377850 14 C 3.677531 5.309661 4.660723 2.640858 4.575631 15 H 4.601981 6.006215 4.925412 3.720948 5.562467 16 H 4.048323 5.942063 5.615888 2.442968 4.768666 17 C 4.216901 4.574350 2.637667 4.659348 5.305469 18 H 4.918866 5.562404 3.717777 4.926725 6.003950 19 H 4.874602 4.763439 2.434834 5.613681 5.935558 11 12 13 14 15 11 S 0.000000 12 O 1.410399 0.000000 13 O 1.411092 2.614110 0.000000 14 C 3.854875 4.239849 4.765789 0.000000 15 H 4.513779 4.675830 5.576320 1.080158 0.000000 16 H 4.194088 4.869228 4.857250 1.079534 1.799871 17 C 4.421960 3.804254 5.703840 2.942945 2.700066 18 H 4.877291 4.413608 6.176251 2.701150 2.081825 19 H 5.058432 4.182244 6.360962 4.023367 3.723769 16 17 18 19 16 H 0.000000 17 C 4.022405 0.000000 18 H 3.723302 1.080171 0.000000 19 H 5.102817 1.080525 1.801417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754784 0.7952131 0.7741992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4216140592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108765541181E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551724 -0.000099777 0.000549700 2 6 -0.000619439 -0.000089572 0.000610054 3 6 -0.000368164 -0.000061529 0.000341954 4 6 -0.000279508 -0.000067364 0.000292066 5 6 -0.000307702 -0.000087310 0.000323772 6 6 -0.000369864 -0.000113432 0.000364273 7 1 -0.000058265 -0.000007422 0.000056936 8 1 -0.000067915 -0.000000175 0.000075413 9 1 -0.000018701 -0.000008084 0.000020431 10 1 -0.000027415 -0.000010651 0.000025169 11 16 0.001557915 0.000116081 -0.001608330 12 8 0.001263547 0.000211196 -0.001432004 13 8 0.000203180 0.000291269 0.000042165 14 6 -0.000154303 -0.000056294 0.000180984 15 1 -0.000009802 -0.000002733 0.000012084 16 1 -0.000007139 -0.000005855 0.000010112 17 6 -0.000173010 -0.000005337 0.000127952 18 1 0.000008299 -0.000004162 -0.000006300 19 1 -0.000019990 0.000001150 0.000013569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608330 RMS 0.000444610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596238 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.58000 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054029 -1.638569 1.317683 2 6 0 -1.093225 -1.651963 0.460399 3 6 0 -1.757628 -0.415214 0.009800 4 6 0 -1.217688 0.872794 0.522451 5 6 0 -0.073515 0.797712 1.448353 6 6 0 0.465695 -0.377333 1.830881 7 1 0 0.433643 -2.553994 1.648647 8 1 0 -1.482486 -2.586075 0.052619 9 1 0 0.304370 1.746630 1.831687 10 1 0 1.304184 -0.426675 2.526649 11 16 0 1.550119 0.364151 -0.983056 12 8 0 0.934654 -0.730651 -1.623987 13 8 0 2.784228 0.601013 -0.341762 14 6 0 -1.725902 2.066641 0.173631 15 1 0 -2.563440 2.187554 -0.497664 16 1 0 -1.344080 3.006636 0.542437 17 6 0 -2.801441 -0.480789 -0.833274 18 1 0 -3.331308 0.385430 -1.201615 19 1 0 -3.194542 -1.410687 -1.218347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347236 0.000000 3 C 2.471721 1.474456 0.000000 4 C 2.879834 2.528585 1.487720 0.000000 5 C 2.439860 2.831390 2.525245 1.473792 0.000000 6 C 1.457464 2.435803 2.874185 2.471556 1.348260 7 H 1.088744 2.134694 3.473020 3.967126 3.395770 8 H 2.130410 1.091043 2.188647 3.500663 3.922154 9 H 3.442705 3.922262 3.499239 2.189600 1.090957 10 H 2.185184 3.393861 3.963503 3.473510 2.135392 11 S 3.446386 3.624299 3.540390 3.191556 2.955657 12 O 3.233455 3.050536 3.164986 3.436686 3.576530 13 O 3.978089 4.555657 4.667416 4.103178 3.377854 14 C 4.222865 3.782926 2.487459 1.343587 2.442433 15 H 4.922585 4.221529 2.771507 2.140158 3.452300 16 H 4.882946 4.666069 3.487661 2.137675 2.704508 17 C 3.676322 2.441975 1.343361 2.485650 3.779149 18 H 4.602606 3.452864 2.141267 2.770796 4.219658 19 H 4.043043 2.700358 2.136359 3.486060 4.661450 6 7 8 9 10 6 C 0.000000 7 H 2.184511 0.000000 8 H 3.440373 2.493970 0.000000 9 H 2.130081 4.306458 5.013010 0.000000 10 H 1.090684 2.460532 4.306898 2.491155 0.000000 11 S 3.105482 4.085088 4.355818 3.374302 3.606094 12 O 3.504407 3.779645 3.477955 4.298355 4.178125 13 O 3.324626 4.409200 5.340217 3.490847 3.387396 14 C 3.677307 5.309385 4.660651 2.640749 4.575449 15 H 4.601785 6.005950 4.925323 3.720836 5.562300 16 H 4.048039 5.941767 5.615826 2.442778 4.768440 17 C 4.216943 4.574263 2.637552 4.659343 5.305485 18 H 4.918848 5.562289 3.717672 4.926655 6.003936 19 H 4.874725 4.763458 2.434754 5.613709 5.935639 11 12 13 14 15 11 S 0.000000 12 O 1.410029 0.000000 13 O 1.410811 2.615025 0.000000 14 C 3.868942 4.258501 4.770217 0.000000 15 H 4.525680 4.692673 5.580231 1.080152 0.000000 16 H 4.205502 4.883987 4.859193 1.079535 1.799874 17 C 4.435362 3.827017 5.710656 2.942796 2.699877 18 H 4.886364 4.429725 6.179450 2.700944 2.081541 19 H 5.071215 4.204431 6.368754 4.023222 3.723574 16 17 18 19 16 H 0.000000 17 C 4.022265 0.000000 18 H 3.723105 1.080171 0.000000 19 H 5.102677 1.080517 1.801394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694057 0.7890790 0.7692171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9616010790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111044541509E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510481 -0.000089480 0.000506961 2 6 -0.000550619 -0.000076084 0.000534683 3 6 -0.000331592 -0.000052761 0.000305278 4 6 -0.000256601 -0.000059249 0.000265845 5 6 -0.000282066 -0.000078663 0.000294598 6 6 -0.000353830 -0.000103124 0.000348209 7 1 -0.000054297 -0.000006312 0.000052527 8 1 -0.000059329 -0.000000297 0.000064174 9 1 -0.000016722 -0.000007560 0.000018008 10 1 -0.000027118 -0.000009813 0.000025512 11 16 0.001463878 0.000119124 -0.001516847 12 8 0.001164843 0.000173139 -0.001279992 13 8 0.000174669 0.000254700 0.000035812 14 6 -0.000156713 -0.000048968 0.000181597 15 1 -0.000010770 -0.000002304 0.000012887 16 1 -0.000008429 -0.000005089 0.000011438 17 6 -0.000170517 -0.000004757 0.000129148 18 1 0.000004920 -0.000003567 -0.000003297 19 1 -0.000019227 0.000001066 0.000013459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516847 RMS 0.000410353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746434 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88322 # 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 -0.063627 -1.640247 1.326983 2 6 0 -1.103188 -1.653341 0.470237 3 6 0 -1.763601 -0.416072 0.015503 4 6 0 -1.222412 0.871671 0.527419 5 6 0 -0.078801 0.796176 1.453902 6 6 0 0.458984 -0.379033 1.837487 7 1 0 0.421744 -2.556029 1.660389 8 1 0 -1.495653 -2.587601 0.065924 9 1 0 0.300716 1.745060 1.835620 10 1 0 1.297959 -0.428764 2.532570 11 16 0 1.560195 0.365035 -0.993913 12 8 0 0.950742 -0.728618 -1.641756 13 8 0 2.787296 0.604673 -0.340895 14 6 0 -1.728963 2.065796 0.177130 15 1 0 -2.566031 2.187111 -0.494670 16 1 0 -1.346124 3.005660 0.545215 17 6 0 -2.804810 -0.480923 -0.830860 18 1 0 -3.331397 0.385795 -1.202708 19 1 0 -3.198878 -1.410650 -1.215331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.471537 1.474369 0.000000 4 C 2.879552 2.528473 1.487692 0.000000 5 C 2.439774 2.831449 2.525290 1.473742 0.000000 6 C 1.457531 2.435902 2.874175 2.471362 1.348134 7 H 1.088761 2.134649 3.472866 3.966862 3.395653 8 H 2.130363 1.091026 2.188578 3.500600 3.922231 9 H 3.442639 3.922289 3.499245 2.189546 1.090927 10 H 2.185188 3.393865 3.963450 3.473332 2.135292 11 S 3.470520 3.648450 3.560431 3.211547 2.977245 12 O 3.267020 3.087759 3.195598 3.462491 3.601119 13 O 3.993650 4.570824 4.677563 4.111327 3.387105 14 C 4.222590 3.782788 2.487366 1.343589 2.442359 15 H 4.922308 4.221378 2.771413 2.140177 3.452238 16 H 4.882665 4.665934 3.487568 2.137646 2.704374 17 C 3.676194 2.441912 1.343374 2.485643 3.779186 18 H 4.602446 3.452787 2.141265 2.770783 4.219642 19 H 4.043003 2.700361 2.136389 3.486056 4.661520 6 7 8 9 10 6 C 0.000000 7 H 2.184504 0.000000 8 H 3.440467 2.493938 0.000000 9 H 2.129982 4.306358 5.013054 0.000000 10 H 1.090639 2.460428 4.306876 2.491134 0.000000 11 S 3.127800 4.107797 4.379443 3.390724 3.624219 12 O 3.531171 3.810962 3.515229 4.316684 4.199461 13 O 3.336774 4.426172 5.357216 3.495823 3.397486 14 C 3.677103 5.309130 4.660569 2.640654 4.575280 15 H 4.601605 6.005702 4.925226 3.720738 5.562140 16 H 4.047781 5.941494 5.615750 2.442608 4.768231 17 C 4.216967 4.574170 2.637461 4.659335 5.305478 18 H 4.918815 5.562169 3.717589 4.926589 6.003895 19 H 4.874821 4.763461 2.434708 5.613730 5.935689 11 12 13 14 15 11 S 0.000000 12 O 1.409685 0.000000 13 O 1.410544 2.615881 0.000000 14 C 3.883618 4.277606 4.774916 0.000000 15 H 4.538165 4.710092 5.584430 1.080146 0.000000 16 H 4.217642 4.899313 4.861593 1.079536 1.799877 17 C 4.449213 3.850074 5.717537 2.942664 2.699713 18 H 4.896091 4.446504 6.182963 2.700769 2.081308 19 H 5.084374 4.226861 6.376554 4.023093 3.723404 16 17 18 19 16 H 0.000000 17 C 4.022141 0.000000 18 H 3.722935 1.080170 0.000000 19 H 5.102550 1.080509 1.801371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634658 0.7829951 0.7641229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5045722946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113134579062E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469270 -0.000079471 0.000464039 2 6 -0.000488760 -0.000064312 0.000468481 3 6 -0.000299542 -0.000044800 0.000273712 4 6 -0.000237595 -0.000051663 0.000244802 5 6 -0.000263123 -0.000070562 0.000274061 6 6 -0.000337267 -0.000092872 0.000332369 7 1 -0.000050028 -0.000005353 0.000047884 8 1 -0.000051737 -0.000000436 0.000054485 9 1 -0.000015681 -0.000006977 0.000016832 10 1 -0.000026595 -0.000008939 0.000025568 11 16 0.001377836 0.000119782 -0.001432273 12 8 0.001071955 0.000137379 -0.001143059 13 8 0.000147584 0.000222070 0.000028852 14 6 -0.000156022 -0.000042239 0.000179339 15 1 -0.000011065 -0.000001907 0.000013031 16 1 -0.000009329 -0.000004382 0.000012342 17 6 -0.000165441 -0.000003430 0.000127560 18 1 0.000002249 -0.000002932 -0.000000966 19 1 -0.000018168 0.000001045 0.000012941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432273 RMS 0.000379251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005034278 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18645 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073206 -1.641859 1.336225 2 6 0 -1.112812 -1.654610 0.479616 3 6 0 -1.769496 -0.416857 0.021074 4 6 0 -1.227198 0.870614 0.532428 5 6 0 -0.084219 0.794686 1.459581 6 6 0 0.452025 -0.380706 1.844356 7 1 0 0.409899 -2.557986 1.672012 8 1 0 -1.508082 -2.588950 0.078280 9 1 0 0.296894 1.743521 1.839737 10 1 0 1.291304 -0.430840 2.538971 11 16 0 1.570475 0.365965 -1.005122 12 8 0 0.966866 -0.726905 -1.659031 13 8 0 2.790269 0.608182 -0.340026 14 6 0 -1.732250 2.065002 0.180871 15 1 0 -2.568847 2.186718 -0.491431 16 1 0 -1.348542 3.004723 0.548419 17 6 0 -2.808331 -0.481025 -0.828272 18 1 0 -3.331920 0.386150 -1.203271 19 1 0 -3.203307 -1.410578 -1.212206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347117 0.000000 3 C 2.471367 1.474290 0.000000 4 C 2.879290 2.528365 1.487666 0.000000 5 C 2.439691 2.831499 2.525331 1.473695 0.000000 6 C 1.457591 2.435993 2.874164 2.471183 1.348019 7 H 1.088775 2.134607 3.472722 3.966616 3.395540 8 H 2.130323 1.091009 2.188516 3.500533 3.922292 9 H 3.442571 3.922307 3.499248 2.189493 1.090896 10 H 2.185189 3.393867 3.963396 3.473162 2.135197 11 S 3.494989 3.672493 3.580684 3.231982 2.999429 12 O 3.300068 3.124021 3.225920 3.488335 3.625708 13 O 4.008989 4.585421 4.687490 4.119477 3.396476 14 C 4.222333 3.782654 2.487277 1.343590 2.442296 15 H 4.922048 4.221229 2.771321 2.140196 3.452184 16 H 4.882402 4.665800 3.487478 2.137616 2.704254 17 C 3.676070 2.441855 1.343385 2.485641 3.779219 18 H 4.602291 3.452717 2.141263 2.770778 4.219626 19 H 4.042961 2.700368 2.136416 3.486057 4.661582 6 7 8 9 10 6 C 0.000000 7 H 2.184497 0.000000 8 H 3.440550 2.493911 0.000000 9 H 2.129888 4.306259 5.013080 0.000000 10 H 1.090594 2.460334 4.306855 2.491110 0.000000 11 S 3.150869 4.130796 4.402590 3.407769 3.643272 12 O 3.557897 3.841734 3.551173 4.335117 4.220916 13 O 3.349151 4.442869 5.373310 3.501040 3.408092 14 C 3.676918 5.308891 4.660477 2.640570 4.575123 15 H 4.601438 6.005467 4.925119 3.720651 5.561989 16 H 4.047545 5.941238 5.615662 2.442456 4.768038 17 C 4.216980 4.574078 2.637391 4.659324 5.305455 18 H 4.918773 5.562050 3.717523 4.926524 6.003837 19 H 4.874901 4.763457 2.434688 5.613742 5.935718 11 12 13 14 15 11 S 0.000000 12 O 1.409364 0.000000 13 O 1.410291 2.616683 0.000000 14 C 3.898885 4.297118 4.779837 0.000000 15 H 4.551155 4.727976 5.588813 1.080139 0.000000 16 H 4.230507 4.915181 4.864411 1.079536 1.799880 17 C 4.463475 3.873336 5.724429 2.942546 2.699568 18 H 4.906439 4.463874 6.186735 2.700618 2.081115 19 H 5.097842 4.249401 6.384282 4.022975 3.723250 16 17 18 19 16 H 0.000000 17 C 4.022027 0.000000 18 H 3.722785 1.080168 0.000000 19 H 5.102434 1.080500 1.801347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576452 0.7769650 0.7589304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0506583952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115053796656E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428988 -0.000069899 0.000422096 2 6 -0.000433000 -0.000053968 0.000410147 3 6 -0.000271278 -0.000037506 0.000246465 4 6 -0.000221727 -0.000044561 0.000227950 5 6 -0.000249501 -0.000062851 0.000260251 6 6 -0.000320849 -0.000082918 0.000317386 7 1 -0.000045622 -0.000004563 0.000043209 8 1 -0.000044978 -0.000000585 0.000046085 9 1 -0.000015333 -0.000006302 0.000016612 10 1 -0.000025955 -0.000008060 0.000025462 11 16 0.001299009 0.000118117 -0.001353945 12 8 0.000985603 0.000104218 -0.001020982 13 8 0.000121785 0.000193033 0.000021449 14 6 -0.000153062 -0.000036033 0.000175084 15 1 -0.000010857 -0.000001535 0.000012689 16 1 -0.000009933 -0.000003732 0.000012931 17 6 -0.000158539 -0.000001635 0.000124116 18 1 0.000000137 -0.000002277 0.000000845 19 1 -0.000016912 0.000001056 0.000012149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353945 RMS 0.000351133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005475699 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48967 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082696 -1.643387 1.345345 2 6 0 -1.122072 -1.655765 0.488528 3 6 0 -1.775315 -0.417562 0.026529 4 6 0 -1.232074 0.869629 0.537524 5 6 0 -0.089847 0.793252 1.465495 6 6 0 0.444828 -0.382332 1.851492 7 1 0 0.398233 -2.559845 1.683387 8 1 0 -1.519751 -2.590129 0.089682 9 1 0 0.292745 1.742018 1.844241 10 1 0 1.284233 -0.432881 2.545856 11 16 0 1.580955 0.366920 -1.016692 12 8 0 0.982993 -0.725543 -1.675801 13 8 0 2.793126 0.611540 -0.339167 14 6 0 -1.735733 2.064270 0.184826 15 1 0 -2.571800 2.186385 -0.488051 16 1 0 -1.351309 3.003836 0.552022 17 6 0 -2.811970 -0.481081 -0.825539 18 1 0 -3.332841 0.386513 -1.203337 19 1 0 -3.207762 -1.410453 -1.209044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347068 0.000000 3 C 2.471210 1.474217 0.000000 4 C 2.879044 2.528263 1.487644 0.000000 5 C 2.439610 2.831543 2.525370 1.473651 0.000000 6 C 1.457644 2.436078 2.874154 2.471016 1.347912 7 H 1.088788 2.134567 3.472588 3.966383 3.395432 8 H 2.130290 1.090991 2.188458 3.500463 3.922340 9 H 3.442503 3.922320 3.499247 2.189440 1.090863 10 H 2.185187 3.393868 3.963341 3.473000 2.135106 11 S 3.519700 3.696390 3.601148 3.252912 3.022349 12 O 3.332485 3.159261 3.255924 3.514243 3.650406 13 O 4.024007 4.599405 4.697173 4.127643 3.406077 14 C 4.222092 3.782523 2.487190 1.343591 2.442241 15 H 4.921802 4.221082 2.771231 2.140213 3.452137 16 H 4.882154 4.665669 3.487390 2.137585 2.704146 17 C 3.675954 2.441805 1.343395 2.485644 3.779248 18 H 4.602143 3.452652 2.141260 2.770779 4.219610 19 H 4.042920 2.700376 2.136441 3.486059 4.661638 6 7 8 9 10 6 C 0.000000 7 H 2.184490 0.000000 8 H 3.440626 2.493887 0.000000 9 H 2.129799 4.306162 5.013094 0.000000 10 H 1.090549 2.460249 4.306835 2.491084 0.000000 11 S 3.174687 4.153939 4.425221 3.425685 3.663260 12 O 3.584580 3.871789 3.585713 4.353849 4.242498 13 O 3.361736 4.459139 5.388460 3.506730 3.419201 14 C 3.676749 5.308667 4.660379 2.640497 4.574978 15 H 4.601283 6.005243 4.925004 3.720573 5.561846 16 H 4.047328 5.940996 5.615566 2.442320 4.767859 17 C 4.216987 4.573989 2.637337 4.659308 5.305422 18 H 4.918728 5.561935 3.717471 4.926459 6.003767 19 H 4.874969 4.763450 2.434688 5.613748 5.935733 11 12 13 14 15 11 S 0.000000 12 O 1.409064 0.000000 13 O 1.410049 2.617435 0.000000 14 C 3.914724 4.316997 4.784930 0.000000 15 H 4.564568 4.746222 5.593275 1.080131 0.000000 16 H 4.244097 4.931575 4.867611 1.079537 1.799883 17 C 4.478107 3.896723 5.731273 2.942438 2.699436 18 H 4.917378 4.481775 6.190711 2.700485 2.080951 19 H 5.111542 4.271930 6.391854 4.022865 3.723106 16 17 18 19 16 H 0.000000 17 C 4.021922 0.000000 18 H 3.722652 1.080165 0.000000 19 H 5.102325 1.080490 1.801323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519291 0.7709920 0.7536559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6000184400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116819400243E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390323 -0.000060855 0.000382024 2 6 -0.000382550 -0.000044816 0.000358517 3 6 -0.000246152 -0.000030793 0.000222819 4 6 -0.000208337 -0.000037908 0.000214417 5 6 -0.000239970 -0.000055459 0.000251505 6 6 -0.000305091 -0.000073428 0.000303698 7 1 -0.000041221 -0.000003939 0.000038658 8 1 -0.000038921 -0.000000731 0.000038764 9 1 -0.000015486 -0.000005532 0.000017081 10 1 -0.000025281 -0.000007197 0.000025293 11 16 0.001226632 0.000114224 -0.001281283 12 8 0.000906214 0.000073859 -0.000913199 13 8 0.000097218 0.000167282 0.000013802 14 6 -0.000148544 -0.000030287 0.000169557 15 1 -0.000010295 -0.000001189 0.000012024 16 1 -0.000010317 -0.000003133 0.000013289 17 6 -0.000150487 0.000000435 0.000119566 18 1 -0.000001550 -0.000001623 0.000002271 19 1 -0.000015539 0.000001087 0.000011197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281283 RMS 0.000325814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006071203 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79289 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092032 -1.644816 1.354285 2 6 0 -1.130935 -1.656800 0.496957 3 6 0 -1.781049 -0.418180 0.031881 4 6 0 -1.237060 0.868724 0.542744 5 6 0 -0.095751 0.791885 1.471741 6 6 0 0.437401 -0.383893 1.858905 7 1 0 0.386865 -2.561586 1.694397 8 1 0 -1.530617 -2.591138 0.100108 9 1 0 0.288127 1.740563 1.849311 10 1 0 1.276747 -0.434866 2.553239 11 16 0 1.591623 0.367876 -1.028624 12 8 0 0.999091 -0.724557 -1.692072 13 8 0 2.795840 0.614745 -0.338329 14 6 0 -1.739381 2.063611 0.188968 15 1 0 -2.574804 2.186124 -0.484622 16 1 0 -1.354403 3.003013 0.556003 17 6 0 -2.815696 -0.481079 -0.822687 18 1 0 -3.334135 0.386899 -1.202928 19 1 0 -3.212178 -1.410264 -1.205904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.471065 1.474151 0.000000 4 C 2.878814 2.528167 1.487624 0.000000 5 C 2.439533 2.831584 2.525407 1.473610 0.000000 6 C 1.457693 2.436159 2.874145 2.470859 1.347813 7 H 1.088800 2.134530 3.472462 3.966164 3.395329 8 H 2.130261 1.090974 2.188405 3.500392 3.922380 9 H 3.442435 3.922329 3.499244 2.189387 1.090830 10 H 2.185183 3.393869 3.963286 3.472846 2.135019 11 S 3.544556 3.720085 3.621805 3.274369 3.046118 12 O 3.364181 3.193421 3.285584 3.540242 3.675321 13 O 4.038608 4.612719 4.706581 4.135828 3.415996 14 C 4.221866 3.782396 2.487107 1.343592 2.442194 15 H 4.921569 4.220938 2.771142 2.140230 3.452096 16 H 4.881920 4.665541 3.487305 2.137554 2.704046 17 C 3.675845 2.441761 1.343405 2.485651 3.779277 18 H 4.602004 3.452594 2.141258 2.770785 4.219597 19 H 4.042882 2.700387 2.136462 3.486064 4.661690 6 7 8 9 10 6 C 0.000000 7 H 2.184482 0.000000 8 H 3.440697 2.493866 0.000000 9 H 2.129715 4.306069 5.013100 0.000000 10 H 1.090504 2.460170 4.306815 2.491059 0.000000 11 S 3.199251 4.177085 4.447268 3.444688 3.684193 12 O 3.611230 3.900984 3.618765 4.373063 4.264233 13 O 3.374514 4.474842 5.402606 3.513098 3.430815 14 C 3.676594 5.308454 4.660275 2.640433 4.574843 15 H 4.601140 6.005028 4.924883 3.720503 5.561712 16 H 4.047128 5.940767 5.615462 2.442198 4.767695 17 C 4.216992 4.573906 2.637295 4.659290 5.305384 18 H 4.918681 5.561825 3.717430 4.926393 6.003692 19 H 4.875030 4.763444 2.434703 5.613749 5.935740 11 12 13 14 15 11 S 0.000000 12 O 1.408783 0.000000 13 O 1.409819 2.618140 0.000000 14 C 3.931111 4.337213 4.790144 0.000000 15 H 4.578327 4.764738 5.597719 1.080123 0.000000 16 H 4.258410 4.948490 4.871157 1.079537 1.799885 17 C 4.493061 3.920167 5.738011 2.942337 2.699313 18 H 4.928878 4.500160 6.194840 2.700366 2.080807 19 H 5.125399 4.294338 6.399189 4.022760 3.722969 16 17 18 19 16 H 0.000000 17 C 4.021823 0.000000 18 H 3.722530 1.080162 0.000000 19 H 5.102221 1.080480 1.801299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463030 0.7650797 0.7483179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1528690880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118447595592E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353761 -0.000052378 0.000344421 2 6 -0.000336744 -0.000036677 0.000312639 3 6 -0.000223621 -0.000024584 0.000202170 4 6 -0.000196849 -0.000031681 0.000203450 5 6 -0.000233474 -0.000048369 0.000246417 6 6 -0.000290344 -0.000064496 0.000291523 7 1 -0.000036933 -0.000003452 0.000034337 8 1 -0.000033450 -0.000000859 0.000032339 9 1 -0.000015980 -0.000004705 0.000018004 10 1 -0.000024638 -0.000006368 0.000025119 11 16 0.001160006 0.000108224 -0.001213698 12 8 0.000833975 0.000046456 -0.000818838 13 8 0.000073799 0.000144522 0.000006057 14 6 -0.000143056 -0.000024962 0.000163329 15 1 -0.000009486 -0.000000870 0.000011169 16 1 -0.000010553 -0.000002586 0.000013486 17 6 -0.000141855 0.000002636 0.000114490 18 1 -0.000002918 -0.000000982 0.000003410 19 1 -0.000014118 0.000001131 0.000010176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213698 RMS 0.000303084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006819086 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.09611 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101154 -1.646130 1.362995 2 6 0 -1.139362 -1.657707 0.504881 3 6 0 -1.786687 -0.418704 0.037135 4 6 0 -1.242166 0.867908 0.548117 5 6 0 -0.101986 0.790598 1.478398 6 6 0 0.429747 -0.385371 1.866610 7 1 0 0.375894 -2.563190 1.704948 8 1 0 -1.540629 -2.591978 0.109524 9 1 0 0.282918 1.739166 1.855102 10 1 0 1.268843 -0.436773 2.561145 11 16 0 1.602463 0.368807 -1.040907 12 8 0 1.015135 -0.723966 -1.707858 13 8 0 2.798381 0.617796 -0.337521 14 6 0 -1.743167 2.063034 0.193273 15 1 0 -2.577788 2.185947 -0.481224 16 1 0 -1.357808 3.002264 0.560349 17 6 0 -2.819478 -0.481009 -0.819734 18 1 0 -3.335784 0.387322 -1.202055 19 1 0 -3.216500 -1.409999 -1.202834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346986 0.000000 3 C 2.470931 1.474091 0.000000 4 C 2.878597 2.528076 1.487608 0.000000 5 C 2.439459 2.831622 2.525445 1.473570 0.000000 6 C 1.457737 2.436237 2.874138 2.470713 1.347721 7 H 1.088810 2.134494 3.472345 3.965957 3.395231 8 H 2.130237 1.090956 2.188357 3.500322 3.922414 9 H 3.442369 3.922336 3.499239 2.189333 1.090796 10 H 2.185177 3.393870 3.963233 3.472699 2.134936 11 S 3.569456 3.743503 3.642620 3.296363 3.070823 12 O 3.395088 3.226444 3.314874 3.566356 3.700554 13 O 4.052705 4.625298 4.715671 4.144024 3.426304 14 C 4.221653 3.782273 2.487026 1.343593 2.442153 15 H 4.921349 4.220799 2.771055 2.140247 3.452059 16 H 4.881699 4.665418 3.487222 2.137522 2.703955 17 C 3.675744 2.441723 1.343414 2.485660 3.779306 18 H 4.601873 3.452541 2.141254 2.770795 4.219587 19 H 4.042848 2.700398 2.136482 3.486070 4.661741 6 7 8 9 10 6 C 0.000000 7 H 2.184475 0.000000 8 H 3.440763 2.493846 0.000000 9 H 2.129635 4.305979 5.013100 0.000000 10 H 1.090460 2.460098 4.306796 2.491035 0.000000 11 S 3.224546 4.200095 4.468642 3.464960 3.706081 12 O 3.637876 3.929201 3.650243 4.392931 4.286168 13 O 3.387471 4.489855 5.415673 3.520315 3.442944 14 C 3.676452 5.308251 4.660169 2.640376 4.574719 15 H 4.601007 6.004823 4.924759 3.720440 5.561586 16 H 4.046943 5.940549 5.615355 2.442087 4.767543 17 C 4.216996 4.573828 2.637265 4.659268 5.305343 18 H 4.918636 5.561721 3.717398 4.926327 6.003615 19 H 4.875086 4.763439 2.434728 5.613745 5.935740 11 12 13 14 15 11 S 0.000000 12 O 1.408521 0.000000 13 O 1.409599 2.618801 0.000000 14 C 3.948017 4.357740 4.795426 0.000000 15 H 4.592357 4.783443 5.602049 1.080114 0.000000 16 H 4.273444 4.965925 4.875015 1.079537 1.799889 17 C 4.508288 3.943608 5.744584 2.942241 2.699195 18 H 4.940910 4.518993 6.199075 2.700256 2.080675 19 H 5.139336 4.316529 6.406209 4.022659 3.722835 16 17 18 19 16 H 0.000000 17 C 4.021728 0.000000 18 H 3.722416 1.080157 0.000000 19 H 5.102119 1.080470 1.801275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407535 0.7592329 0.7429363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7095066292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119953455977E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319595 -0.000044452 0.000309646 2 6 -0.000295038 -0.000029403 0.000271721 3 6 -0.000203251 -0.000018839 0.000184019 4 6 -0.000186799 -0.000025861 0.000194429 5 6 -0.000229116 -0.000041607 0.000243800 6 6 -0.000276792 -0.000056191 0.000280858 7 1 -0.000032841 -0.000003066 0.000030312 8 1 -0.000028473 -0.000000941 0.000026682 9 1 -0.000016696 -0.000003877 0.000019183 10 1 -0.000024069 -0.000005591 0.000024964 11 16 0.001098388 0.000100295 -0.001150577 12 8 0.000768836 0.000022068 -0.000736817 13 8 0.000051525 0.000124486 -0.000001634 14 6 -0.000137046 -0.000020034 0.000156821 15 1 -0.000008504 -0.000000579 0.000010235 16 1 -0.000010693 -0.000002094 0.000013571 17 6 -0.000133083 0.000004865 0.000109289 18 1 -0.000004048 -0.000000368 0.000004346 19 1 -0.000012703 0.000001192 0.000009152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150577 RMS 0.000282706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007705536 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39932 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110009 -1.647315 1.371435 2 6 0 -1.147311 -1.658479 0.512274 3 6 0 -1.792212 -0.419125 0.042290 4 6 0 -1.247400 0.867191 0.553666 5 6 0 -0.108594 0.789405 1.485531 6 6 0 0.421870 -0.386749 1.874620 7 1 0 0.365411 -2.564644 1.714962 8 1 0 -1.549726 -2.592647 0.117889 9 1 0 0.277024 1.737840 1.861736 10 1 0 1.260513 -0.438583 2.569601 11 16 0 1.613448 0.369683 -1.053521 12 8 0 1.031105 -0.723785 -1.723184 13 8 0 2.800720 0.620696 -0.336753 14 6 0 -1.747067 2.062550 0.197723 15 1 0 -2.580691 2.185862 -0.477920 16 1 0 -1.361511 3.001602 0.565046 17 6 0 -2.823291 -0.480861 -0.816693 18 1 0 -3.337778 0.387791 -1.200719 19 1 0 -3.220681 -1.409650 -1.199871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346951 0.000000 3 C 2.470807 1.474035 0.000000 4 C 2.878393 2.527992 1.487594 0.000000 5 C 2.439390 2.831660 2.525482 1.473534 0.000000 6 C 1.457777 2.436311 2.874133 2.470577 1.347635 7 H 1.088819 2.134460 3.472235 3.965761 3.395138 8 H 2.130216 1.090939 2.188312 3.500255 3.922446 9 H 3.442305 3.922341 3.499232 2.189279 1.090762 10 H 2.185169 3.393871 3.963182 3.472559 2.134857 11 S 3.594300 3.766556 3.663542 3.318888 3.096512 12 O 3.425158 3.258285 3.343776 3.592608 3.726192 13 O 4.066216 4.637071 4.724397 4.152213 3.437046 14 C 4.221452 3.782156 2.486948 1.343594 2.442119 15 H 4.921141 4.220666 2.770970 2.140263 3.452028 16 H 4.881490 4.665300 3.487141 2.137489 2.703869 17 C 3.675652 2.441689 1.343423 2.485671 3.779337 18 H 4.601752 3.452493 2.141251 2.770807 4.219580 19 H 4.042818 2.700411 2.136498 3.486077 4.661792 6 7 8 9 10 6 C 0.000000 7 H 2.184469 0.000000 8 H 3.440826 2.493828 0.000000 9 H 2.129560 4.305894 5.013096 0.000000 10 H 1.090416 2.460031 4.306777 2.491012 0.000000 11 S 3.250547 4.222839 4.489239 3.486633 3.728923 12 O 3.664553 3.956356 3.680066 4.413603 4.308360 13 O 3.400593 4.504070 5.427582 3.528513 3.455604 14 C 3.676322 5.308060 4.660061 2.640326 4.574605 15 H 4.600885 6.004627 4.924634 3.720382 5.561469 16 H 4.046771 5.940342 5.615247 2.441985 4.767402 17 C 4.217000 4.573756 2.637242 4.659245 5.305302 18 H 4.918595 5.561625 3.717373 4.926261 6.003539 19 H 4.875141 4.763435 2.434761 5.613739 5.935738 11 12 13 14 15 11 S 0.000000 12 O 1.408276 0.000000 13 O 1.409389 2.619419 0.000000 14 C 3.965410 4.378560 4.800726 0.000000 15 H 4.606585 4.802270 5.606180 1.080105 0.000000 16 H 4.289189 4.983886 4.879151 1.079537 1.799892 17 C 4.523733 3.967002 5.750936 2.942148 2.699080 18 H 4.953447 4.538250 6.203373 2.700151 2.080547 19 H 5.153275 4.338428 6.412842 4.022558 3.722701 16 17 18 19 16 H 0.000000 17 C 4.021636 0.000000 18 H 3.722307 1.080152 0.000000 19 H 5.102018 1.080459 1.801251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352698 0.7534576 0.7375314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2703079176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121350750778E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287951 -0.000037039 0.000277805 2 6 -0.000257014 -0.000022875 0.000235164 3 6 -0.000184716 -0.000013539 0.000167971 4 6 -0.000177812 -0.000020447 0.000186844 5 6 -0.000226149 -0.000035223 0.000242673 6 6 -0.000264456 -0.000048547 0.000271517 7 1 -0.000028997 -0.000002735 0.000026615 8 1 -0.000023918 -0.000000941 0.000021695 9 1 -0.000017547 -0.000003110 0.000020449 10 1 -0.000023600 -0.000004880 0.000024823 11 16 0.001041082 0.000090676 -0.001091167 12 8 0.000710543 0.000000681 -0.000665920 13 8 0.000030364 0.000106916 -0.000009193 14 6 -0.000130828 -0.000015486 0.000150312 15 1 -0.000007409 -0.000000319 0.000009310 16 1 -0.000010775 -0.000001660 0.000013573 17 6 -0.000124490 0.000007056 0.000104222 18 1 -0.000004991 0.000000197 0.000005131 19 1 -0.000011335 0.000001276 0.000008175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091167 RMS 0.000264415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008715049 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70253 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118551 -1.648359 1.379572 2 6 0 -1.154741 -1.659109 0.519112 3 6 0 -1.797607 -0.419436 0.047343 4 6 0 -1.252759 0.866582 0.559400 5 6 0 -0.115602 0.788316 1.493182 6 6 0 0.413774 -0.388014 1.882945 7 1 0 0.355486 -2.565934 1.724378 8 1 0 -1.557853 -2.593141 0.125165 9 1 0 0.270373 1.736599 1.869302 10 1 0 1.251750 -0.440279 2.578631 11 16 0 1.624551 0.370473 -1.066437 12 8 0 1.046989 -0.724021 -1.738083 13 8 0 2.802824 0.623447 -0.336032 14 6 0 -1.751060 2.062168 0.202301 15 1 0 -2.583462 2.185877 -0.474760 16 1 0 -1.365497 3.001036 0.570086 17 6 0 -2.827114 -0.480628 -0.813574 18 1 0 -3.340108 0.388316 -1.198919 19 1 0 -3.224683 -1.409209 -1.197039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 2.470691 1.473985 0.000000 4 C 2.878201 2.527914 1.487583 0.000000 5 C 2.439324 2.831697 2.525521 1.473500 0.000000 6 C 1.457815 2.436383 2.874131 2.470449 1.347555 7 H 1.088828 2.134427 3.472133 3.965576 3.395050 8 H 2.130198 1.090922 2.188272 3.500190 3.922475 9 H 3.442243 3.922346 3.499223 2.189225 1.090727 10 H 2.185160 3.393871 3.963133 3.472426 2.134782 11 S 3.618984 3.789147 3.684511 3.341913 3.123200 12 O 3.454368 3.288911 3.372276 3.619018 3.752314 13 O 4.079071 4.647973 4.732710 4.160368 3.448248 14 C 4.221263 3.782046 2.486873 1.343596 2.442089 15 H 4.920945 4.220539 2.770888 2.140279 3.452000 16 H 4.881293 4.665188 3.487064 2.137456 2.703789 17 C 3.675568 2.441660 1.343431 2.485684 3.779370 18 H 4.601640 3.452450 2.141248 2.770820 4.219578 19 H 4.042793 2.700424 2.136512 3.486085 4.661844 6 7 8 9 10 6 C 0.000000 7 H 2.184463 0.000000 8 H 3.440886 2.493810 0.000000 9 H 2.129491 4.305815 5.013091 0.000000 10 H 1.090373 2.459969 4.306760 2.490993 0.000000 11 S 3.277215 4.245193 4.508949 3.509795 3.752708 12 O 3.691302 3.982394 3.708167 4.435202 4.330872 13 O 3.413864 4.517400 5.438257 3.537783 3.468803 14 C 3.676202 5.307879 4.659955 2.640280 4.574500 15 H 4.600773 6.004443 4.924510 3.720329 5.561361 16 H 4.046612 5.940146 5.615139 2.441892 4.767272 17 C 4.217007 4.573690 2.637227 4.659222 5.305262 18 H 4.918557 5.561534 3.717353 4.926197 6.003466 19 H 4.875194 4.763434 2.434798 5.613731 5.935736 11 12 13 14 15 11 S 0.000000 12 O 1.408050 0.000000 13 O 1.409190 2.619995 0.000000 14 C 3.983249 4.399661 4.805994 0.000000 15 H 4.620946 4.821169 5.610036 1.080096 0.000000 16 H 4.305630 5.002378 4.883531 1.079537 1.799896 17 C 4.539342 3.990317 5.757015 2.942058 2.698965 18 H 4.966458 4.557917 6.207694 2.700050 2.080420 19 H 5.167146 4.359977 6.419024 4.022459 3.722566 16 17 18 19 16 H 0.000000 17 C 4.021546 0.000000 18 H 3.722200 1.080147 0.000000 19 H 5.101918 1.080449 1.801228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298444 0.7477607 0.7321228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8357112836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122651767628E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258831 -0.000030081 0.000248868 2 6 -0.000222351 -0.000016994 0.000202471 3 6 -0.000167771 -0.000008680 0.000153704 4 6 -0.000169595 -0.000015433 0.000180268 5 6 -0.000223939 -0.000029266 0.000242215 6 6 -0.000253234 -0.000041595 0.000263177 7 1 -0.000025433 -0.000002417 0.000023255 8 1 -0.000019732 -0.000000816 0.000017317 9 1 -0.000018467 -0.000002466 0.000021666 10 1 -0.000023230 -0.000004247 0.000024664 11 16 0.000987270 0.000079631 -0.001034663 12 8 0.000658685 -0.000017793 -0.000604872 13 8 0.000010411 0.000091598 -0.000016520 14 6 -0.000124617 -0.000011307 0.000143970 15 1 -0.000006242 -0.000000091 0.000008461 16 1 -0.000010822 -0.000001288 0.000013506 17 6 -0.000116283 0.000009162 0.000099429 18 1 -0.000005782 0.000000691 0.000005811 19 1 -0.000010036 0.000001390 0.000007272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034663 RMS 0.000247920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009815038 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00574 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126743 -1.649253 1.387381 2 6 0 -1.161617 -1.659592 0.525378 3 6 0 -1.802853 -0.419631 0.052290 4 6 0 -1.258239 0.866087 0.565324 5 6 0 -0.123024 0.787341 1.501375 6 6 0 0.405467 -0.389152 1.891590 7 1 0 0.346174 -2.567050 1.733156 8 1 0 -1.564961 -2.593460 0.131324 9 1 0 0.262924 1.735454 1.877853 10 1 0 1.242551 -0.441846 2.588248 11 16 0 1.635735 0.371150 -1.079613 12 8 0 1.062782 -0.724673 -1.752600 13 8 0 2.804665 0.626056 -0.335365 14 6 0 -1.755127 2.061895 0.206994 15 1 0 -2.586064 2.186000 -0.471777 16 1 0 -1.369754 3.000575 0.575457 17 6 0 -2.830931 -0.480304 -0.810382 18 1 0 -3.342769 0.388903 -1.196652 19 1 0 -3.228480 -1.408672 -1.194354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.470584 1.473939 0.000000 4 C 2.878020 2.527842 1.487575 0.000000 5 C 2.439262 2.831736 2.525560 1.473468 0.000000 6 C 1.457851 2.436454 2.874131 2.470329 1.347481 7 H 1.088836 2.134396 3.472037 3.965402 3.394968 8 H 2.130183 1.090905 2.188235 3.500129 3.922504 9 H 3.442186 3.922351 3.499215 2.189171 1.090692 10 H 2.185149 3.393871 3.963087 3.472299 2.134710 11 S 3.643407 3.811179 3.705459 3.365392 3.150864 12 O 3.482714 3.318314 3.400374 3.645604 3.778978 13 O 4.091215 4.657946 4.740566 4.168459 3.459912 14 C 4.221086 3.781942 2.486801 1.343597 2.442063 15 H 4.920761 4.220419 2.770808 2.140296 3.451976 16 H 4.881106 4.665082 3.486989 2.137423 2.703713 17 C 3.675491 2.441635 1.343439 2.485698 3.779405 18 H 4.601536 3.452411 2.141244 2.770835 4.219581 19 H 4.042772 2.700437 2.136524 3.486092 4.661897 6 7 8 9 10 6 C 0.000000 7 H 2.184458 0.000000 8 H 3.440944 2.493793 0.000000 9 H 2.129426 4.305741 5.013085 0.000000 10 H 1.090329 2.459912 4.306743 2.490977 0.000000 11 S 3.304491 4.267043 4.527663 3.534479 3.777402 12 O 3.718165 4.007290 3.734510 4.457823 4.353765 13 O 3.427262 4.529778 5.447634 3.548176 3.482547 14 C 3.676093 5.307709 4.659851 2.640240 4.574403 15 H 4.600670 6.004268 4.924390 3.720280 5.561260 16 H 4.046463 5.939961 5.615033 2.441804 4.767151 17 C 4.217017 4.573630 2.637218 4.659198 5.305225 18 H 4.918524 5.561451 3.717339 4.926134 6.003396 19 H 4.875248 4.763434 2.434839 5.613723 5.935734 11 12 13 14 15 11 S 0.000000 12 O 1.407840 0.000000 13 O 1.409000 2.620531 0.000000 14 C 4.001490 4.421039 4.811185 0.000000 15 H 4.635378 4.840104 5.613555 1.080087 0.000000 16 H 4.322742 5.021410 4.888120 1.079537 1.799901 17 C 4.555059 4.013539 5.762779 2.941969 2.698850 18 H 4.979911 4.577992 6.212005 2.699950 2.080289 19 H 5.180879 4.381144 6.424704 4.022359 3.722430 16 17 18 19 16 H 0.000000 17 C 4.021456 0.000000 18 H 3.722095 1.080141 0.000000 19 H 5.101819 1.080438 1.801206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244739 0.7421497 0.7267285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4061805006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867159649E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232130 -0.000023518 0.000222662 2 6 -0.000190814 -0.000011677 0.000173265 3 6 -0.000152228 -0.000004260 0.000140944 4 6 -0.000161908 -0.000010825 0.000174358 5 6 -0.000221959 -0.000023782 0.000241737 6 6 -0.000242927 -0.000035353 0.000255432 7 1 -0.000022161 -0.000002074 0.000020221 8 1 -0.000015878 -0.000000529 0.000013503 9 1 -0.000019402 -0.000001992 0.000022726 10 1 -0.000022951 -0.000003700 0.000024444 11 16 0.000936126 0.000067437 -0.000980177 12 8 0.000612746 -0.000033479 -0.000552385 13 8 -0.000008232 0.000078325 -0.000023558 14 6 -0.000118547 -0.000007482 0.000137877 15 1 -0.000005036 0.000000107 0.000007731 16 1 -0.000010845 -0.000000980 0.000013377 17 6 -0.000108593 0.000011147 0.000094972 18 1 -0.000006437 0.000001093 0.000006412 19 1 -0.000008824 0.000001541 0.000006460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980177 RMS 0.000232917 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= -0.0000000001 Current lowest Hessian eigenvalue = 0.0000000296 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010976008 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.30895 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134558 -1.649988 1.394846 2 6 0 -1.167915 -1.659921 0.531058 3 6 0 -1.807937 -0.419704 0.057127 4 6 0 -1.263831 0.865713 0.571433 5 6 0 -0.130859 0.786488 1.510112 6 6 0 0.396960 -0.390155 1.900547 7 1 0 0.337515 -2.567984 1.741271 8 1 0 -1.571021 -2.593599 0.136356 9 1 0 0.254658 1.734412 1.887408 10 1 0 1.232921 -0.443275 2.598453 11 16 0 1.646963 0.371682 -1.093000 12 8 0 1.078493 -0.725736 -1.766783 13 8 0 2.806220 0.628535 -0.334760 14 6 0 -1.759254 2.061736 0.211791 15 1 0 -2.588473 2.186235 -0.468989 16 1 0 -1.374270 3.000226 0.581150 17 6 0 -2.834731 -0.479885 -0.807119 18 1 0 -3.345758 0.389557 -1.193917 19 1 0 -3.232054 -1.408034 -1.191821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470484 1.473898 0.000000 4 C 2.877850 2.527777 1.487568 0.000000 5 C 2.439204 2.831775 2.525600 1.473439 0.000000 6 C 1.457884 2.436522 2.874133 2.470218 1.347413 7 H 1.088843 2.134366 3.471947 3.965237 3.394892 8 H 2.130170 1.090889 2.188201 3.500071 3.922533 9 H 3.442132 3.922358 3.499206 2.189117 1.090658 10 H 2.185137 3.393872 3.963043 3.472180 2.134642 11 S 3.667471 3.832559 3.726314 3.389266 3.179450 12 O 3.510219 3.346509 3.428087 3.672390 3.806231 13 O 4.102606 4.666950 4.747928 4.176453 3.472022 14 C 4.220919 3.781844 2.486733 1.343599 2.442041 15 H 4.920589 4.220307 2.770732 2.140312 3.451956 16 H 4.880930 4.664982 3.486917 2.137390 2.703642 17 C 3.675422 2.441613 1.343447 2.485712 3.779442 18 H 4.601440 3.452375 2.141240 2.770849 4.219586 19 H 4.042756 2.700450 2.136534 3.486100 4.661951 6 7 8 9 10 6 C 0.000000 7 H 2.184455 0.000000 8 H 3.441001 2.493776 0.000000 9 H 2.129368 4.305675 5.013079 0.000000 10 H 1.090287 2.459858 4.306728 2.490965 0.000000 11 S 3.332300 4.288285 4.545287 3.560670 3.802948 12 O 3.745186 4.031051 3.759092 4.481534 4.377091 13 O 3.440765 4.541161 5.455670 3.559700 3.496825 14 C 3.675993 5.307548 4.659750 2.640203 4.574314 15 H 4.600576 6.004104 4.924274 3.720234 5.561167 16 H 4.046325 5.939786 5.614929 2.441721 4.767038 17 C 4.217029 4.573576 2.637214 4.659174 5.305191 18 H 4.918496 5.561374 3.717330 4.926072 6.003331 19 H 4.875302 4.763438 2.434882 5.613713 5.935735 11 12 13 14 15 11 S 0.000000 12 O 1.407647 0.000000 13 O 1.408821 2.621027 0.000000 14 C 4.020084 4.442698 4.816258 0.000000 15 H 4.649829 4.859062 5.616686 1.080077 0.000000 16 H 4.340491 5.040995 4.892883 1.079537 1.799906 17 C 4.570828 4.036671 5.768192 2.941882 2.698735 18 H 4.993773 4.598484 6.216277 2.699851 2.080157 19 H 5.194417 4.401923 6.429846 4.022260 3.722292 16 17 18 19 16 H 0.000000 17 C 4.021368 0.000000 18 H 3.721991 1.080134 0.000000 19 H 5.101720 1.080427 1.801185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191594 0.7366318 0.7213639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9821590896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125005850621E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207697 -0.000017304 0.000198956 2 6 -0.000162215 -0.000006855 0.000147219 3 6 -0.000137953 -0.000000286 0.000129471 4 6 -0.000154560 -0.000006621 0.000168812 5 6 -0.000219770 -0.000018800 0.000240684 6 6 -0.000233271 -0.000029823 0.000247846 7 1 -0.000019181 -0.000001678 0.000017494 8 1 -0.000012331 -0.000000056 0.000010223 9 1 -0.000020301 -0.000001721 0.000023543 10 1 -0.000022737 -0.000003246 0.000024116 11 16 0.000886823 0.000054379 -0.000926812 12 8 0.000572135 -0.000046544 -0.000507208 13 8 -0.000025436 0.000066909 -0.000030272 14 6 -0.000112690 -0.000003999 0.000132055 15 1 -0.000003823 0.000000277 0.000007147 16 1 -0.000010852 -0.000000738 0.000013188 17 6 -0.000101470 0.000012989 0.000090841 18 1 -0.000006961 0.000001388 0.000006951 19 1 -0.000007711 0.000001730 0.000005747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926812 RMS 0.000219098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012173135 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.61216 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141977 -1.650560 1.401956 2 6 0 -1.173621 -1.660092 0.536151 3 6 0 -1.812849 -0.419653 0.061850 4 6 0 -1.269525 0.865463 0.577721 5 6 0 -0.139096 0.785760 1.519379 6 6 0 0.388269 -0.391018 1.909802 7 1 0 0.329531 -2.568730 1.748713 8 1 0 -1.576020 -2.593557 0.140266 9 1 0 0.245581 1.733478 1.897952 10 1 0 1.222875 -0.444560 2.609230 11 16 0 1.658196 0.372045 -1.106539 12 8 0 1.094141 -0.727197 -1.780692 13 8 0 2.807468 0.630896 -0.334225 14 6 0 -1.763428 2.061697 0.216686 15 1 0 -2.590678 2.186588 -0.466399 16 1 0 -1.379032 2.999992 0.587152 17 6 0 -2.838507 -0.479367 -0.803787 18 1 0 -3.349071 0.390280 -1.190716 19 1 0 -3.235401 -1.407294 -1.189438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.470390 1.473859 0.000000 4 C 2.877690 2.527717 1.487564 0.000000 5 C 2.439150 2.831814 2.525641 1.473412 0.000000 6 C 1.457915 2.436589 2.874137 2.470114 1.347349 7 H 1.088851 2.134337 3.471862 3.965083 3.394821 8 H 2.130160 1.090874 2.188172 3.500018 3.922561 9 H 3.442082 3.922366 3.499196 2.189064 1.090625 10 H 2.185125 3.393872 3.963002 3.472066 2.134579 11 S 3.691083 3.853206 3.747008 3.413464 3.208873 12 O 3.536925 3.373545 3.455450 3.699405 3.834108 13 O 4.113221 4.674960 4.754772 4.184320 3.484547 14 C 4.220761 3.781751 2.486667 1.343601 2.442023 15 H 4.920426 4.220202 2.770660 2.140328 3.451940 16 H 4.880763 4.664887 3.486848 2.137357 2.703574 17 C 3.675359 2.441595 1.343453 2.485726 3.779479 18 H 4.601351 3.452344 2.141236 2.770863 4.219593 19 H 4.042743 2.700463 2.136542 3.486108 4.662004 6 7 8 9 10 6 C 0.000000 7 H 2.184452 0.000000 8 H 3.441056 2.493760 0.000000 9 H 2.129315 4.305614 5.013075 0.000000 10 H 1.090245 2.459808 4.306714 2.490958 0.000000 11 S 3.360550 4.308825 4.561740 3.588307 3.829267 12 O 3.772403 4.053711 3.781949 4.506373 4.400895 13 O 3.454344 4.551528 5.462345 3.572333 3.511619 14 C 3.675901 5.307395 4.659652 2.640170 4.574231 15 H 4.600490 6.003948 4.924161 3.720191 5.561081 16 H 4.046196 5.939619 5.614828 2.441643 4.766933 17 C 4.217043 4.573527 2.637216 4.659149 5.305159 18 H 4.918470 5.561304 3.717325 4.926009 6.003269 19 H 4.875356 4.763444 2.434929 5.613703 5.935736 11 12 13 14 15 11 S 0.000000 12 O 1.407471 0.000000 13 O 1.408652 2.621484 0.000000 14 C 4.038979 4.464656 4.821181 0.000000 15 H 4.664255 4.878053 5.619398 1.080068 0.000000 16 H 4.358835 5.061147 4.897789 1.079538 1.799911 17 C 4.586599 4.059739 5.773232 2.941796 2.698623 18 H 5.008008 4.619411 6.220486 2.699755 2.080028 19 H 5.207707 4.422335 6.434429 4.022163 3.722155 16 17 18 19 16 H 0.000000 17 C 4.021282 0.000000 18 H 3.721889 1.080128 0.000000 19 H 5.101622 1.080417 1.801166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139057 0.7312128 0.7160412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5640258524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126075024142E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185338 -0.000011407 0.000177477 2 6 -0.000136408 -0.000002472 0.000124063 3 6 -0.000124843 0.000003246 0.000119090 4 6 -0.000147400 -0.000002823 0.000163384 5 6 -0.000217013 -0.000014334 0.000238618 6 6 -0.000223983 -0.000024997 0.000240016 7 1 -0.000016481 -0.000001217 0.000015046 8 1 -0.000009077 0.000000611 0.000007441 9 1 -0.000021121 -0.000001661 0.000024061 10 1 -0.000022552 -0.000002882 0.000023636 11 16 0.000838554 0.000040760 -0.000873728 12 8 0.000536237 -0.000057194 -0.000468181 13 8 -0.000041039 0.000057166 -0.000036630 14 6 -0.000107083 -0.000000844 0.000126490 15 1 -0.000002632 0.000000421 0.000006715 16 1 -0.000010842 -0.000000559 0.000012937 17 6 -0.000094919 0.000014667 0.000086999 18 1 -0.000007356 0.000001564 0.000007433 19 1 -0.000006703 0.000001954 0.000005134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873728 RMS 0.000206172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013390302 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91537 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148990 -1.650965 1.408704 2 6 0 -1.178733 -1.660102 0.540665 3 6 0 -1.817584 -0.419474 0.066459 4 6 0 -1.275309 0.865339 0.584175 5 6 0 -0.147714 0.785160 1.529147 6 6 0 0.379412 -0.391737 1.919331 7 1 0 0.322230 -2.569284 1.755481 8 1 0 -1.579967 -2.593329 0.143081 9 1 0 0.235717 1.732654 1.909445 10 1 0 1.212436 -0.445697 2.620547 11 16 0 1.669393 0.372213 -1.120169 12 8 0 1.109760 -0.729041 -1.794390 13 8 0 2.808397 0.633157 -0.333766 14 6 0 -1.767643 2.061780 0.221675 15 1 0 -2.592680 2.187061 -0.463995 16 1 0 -1.384028 2.999876 0.593453 17 6 0 -2.842258 -0.478749 -0.800382 18 1 0 -3.352704 0.391075 -1.187054 19 1 0 -3.238525 -1.406450 -1.187195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.470303 1.473825 0.000000 4 C 2.877539 2.527662 1.487561 0.000000 5 C 2.439101 2.831854 2.525681 1.473387 0.000000 6 C 1.457945 2.436655 2.874143 2.470017 1.347291 7 H 1.088858 2.134310 3.471783 3.964937 3.394755 8 H 2.130153 1.090860 2.188145 3.499967 3.922591 9 H 3.442037 3.922375 3.499186 2.189012 1.090593 10 H 2.185112 3.393873 3.962963 3.471959 2.134519 11 S 3.714157 3.873047 3.767474 3.437910 3.239024 12 O 3.562893 3.399494 3.482518 3.726684 3.862634 13 O 4.123052 4.681974 4.761084 4.192038 3.497449 14 C 4.220610 3.781662 2.486605 1.343603 2.442009 15 H 4.920271 4.220100 2.770592 2.140345 3.451927 16 H 4.880602 4.664797 3.486782 2.137324 2.703510 17 C 3.675302 2.441581 1.343460 2.485740 3.779515 18 H 4.601268 3.452316 2.141233 2.770875 4.219598 19 H 4.042735 2.700478 2.136549 3.486115 4.662057 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441111 2.493746 0.000000 9 H 2.129269 4.305561 5.013072 0.000000 10 H 1.090204 2.459761 4.306702 2.490956 0.000000 11 S 3.389134 4.328580 4.576962 3.617290 3.856260 12 O 3.799856 4.075325 3.803156 4.532360 4.425211 13 O 3.467972 4.560878 5.467664 3.586025 3.526895 14 C 3.675816 5.307247 4.659554 2.640141 4.574155 15 H 4.600410 6.003797 4.924049 3.720152 5.561000 16 H 4.046074 5.939458 5.614728 2.441570 4.766835 17 C 4.217057 4.573484 2.637224 4.659120 5.305129 18 H 4.918446 5.561238 3.717327 4.925942 6.003208 19 H 4.875409 4.763454 2.434980 5.613690 5.935738 11 12 13 14 15 11 S 0.000000 12 O 1.407310 0.000000 13 O 1.408493 2.621903 0.000000 14 C 4.058127 4.486941 4.825932 0.000000 15 H 4.678622 4.897108 5.621674 1.080058 0.000000 16 H 4.377727 5.081889 4.902808 1.079539 1.799918 17 C 4.602325 4.082786 5.777887 2.941715 2.698516 18 H 5.022578 4.640809 6.224619 2.699665 2.079908 19 H 5.220708 4.442426 6.438448 4.022067 3.722022 16 17 18 19 16 H 0.000000 17 C 4.021199 0.000000 18 H 3.721791 1.080122 0.000000 19 H 5.101526 1.080407 1.801147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087213 0.7258970 0.7107697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1520584015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127080213539E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164854 -0.000005816 0.000157945 2 6 -0.000113255 0.000001520 0.000103548 3 6 -0.000112798 0.000006341 0.000109624 4 6 -0.000140319 0.000000566 0.000157877 5 6 -0.000213408 -0.000010379 0.000235219 6 6 -0.000214792 -0.000020844 0.000231596 7 1 -0.000014047 -0.000000687 0.000012853 8 1 -0.000006116 0.000001460 0.000005131 9 1 -0.000021819 -0.000001803 0.000024247 10 1 -0.000022365 -0.000002605 0.000022977 11 16 0.000790612 0.000026814 -0.000820262 12 8 0.000504458 -0.000065594 -0.000434213 13 8 -0.000054903 0.000048917 -0.000042618 14 6 -0.000101739 0.000002004 0.000121149 15 1 -0.000001497 0.000000544 0.000006429 16 1 -0.000010809 -0.000000438 0.000012626 17 6 -0.000088924 0.000016172 0.000083392 18 1 -0.000007625 0.000001617 0.000007865 19 1 -0.000005800 0.000002209 0.000004615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820262 RMS 0.000193882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014625361 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21858 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155594 -1.651199 1.415089 2 6 0 -1.183259 -1.659947 0.544615 3 6 0 -1.822144 -0.419166 0.070955 4 6 0 -1.281174 0.865344 0.590781 5 6 0 -0.156688 0.784686 1.539374 6 6 0 0.370412 -0.392312 1.929101 7 1 0 0.315610 -2.569641 1.761585 8 1 0 -1.582888 -2.592913 0.144840 9 1 0 0.225107 1.731940 1.921828 10 1 0 1.201634 -0.446689 2.632357 11 16 0 1.680514 0.372163 -1.133824 12 8 0 1.125398 -0.731253 -1.807942 13 8 0 2.809002 0.635338 -0.333395 14 6 0 -1.771897 2.061986 0.226757 15 1 0 -2.594491 2.187657 -0.461755 16 1 0 -1.389248 2.999881 0.600040 17 6 0 -2.845988 -0.478030 -0.796903 18 1 0 -3.356654 0.391940 -1.182938 19 1 0 -3.241438 -1.405500 -1.185076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.470222 1.473793 0.000000 4 C 2.877396 2.527611 1.487560 0.000000 5 C 2.439054 2.831895 2.525720 1.473365 0.000000 6 C 1.457973 2.436718 2.874149 2.469926 1.347237 7 H 1.088865 2.134284 3.471709 3.964798 3.394695 8 H 2.130147 1.090847 2.188122 3.499920 3.922620 9 H 3.441997 3.922385 3.499174 2.188962 1.090563 10 H 2.185098 3.393874 3.962925 3.471858 2.134464 11 S 3.736609 3.892021 3.787653 3.462526 3.269782 12 O 3.588199 3.424456 3.509367 3.754275 3.891830 13 O 4.132103 4.688004 4.766864 4.199588 3.510681 14 C 4.220464 3.781575 2.486546 1.343604 2.441999 15 H 4.920120 4.220001 2.770528 2.140361 3.451917 16 H 4.880446 4.664708 3.486719 2.137290 2.703449 17 C 3.675250 2.441570 1.343465 2.485753 3.779548 18 H 4.601190 3.452292 2.141229 2.770886 4.219599 19 H 4.042730 2.700495 2.136554 3.486121 4.662106 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441164 2.493732 0.000000 9 H 2.129228 4.305515 5.013071 0.000000 10 H 1.090163 2.459717 4.306690 2.490960 0.000000 11 S 3.417939 4.347478 4.590910 3.647494 3.883809 12 O 3.827582 4.095968 3.822820 4.559499 4.450062 13 O 3.481620 4.569227 5.471655 3.600705 3.542612 14 C 3.675737 5.307103 4.659454 2.640117 4.574084 15 H 4.600335 6.003650 4.923936 3.720118 5.560924 16 H 4.045958 5.939301 5.614627 2.441503 4.766741 17 C 4.217070 4.573445 2.637239 4.659086 5.305097 18 H 4.918420 5.561178 3.717335 4.925868 6.003146 19 H 4.875460 4.763468 2.435038 5.613672 5.935740 11 12 13 14 15 11 S 0.000000 12 O 1.407166 0.000000 13 O 1.408343 2.622286 0.000000 14 C 4.077478 4.509601 4.830499 0.000000 15 H 4.692906 4.916282 5.623513 1.080048 0.000000 16 H 4.397116 5.103252 4.907918 1.079540 1.799924 17 C 4.617962 4.105878 5.782157 2.941638 2.698418 18 H 5.037447 4.662723 6.228666 2.699583 2.079807 19 H 5.233386 4.462267 6.441910 4.021975 3.721896 16 17 18 19 16 H 0.000000 17 C 4.021120 0.000000 18 H 3.721700 1.080116 0.000000 19 H 5.101434 1.080398 1.801130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036171 0.7206863 0.7055559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7464186926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128025490065E-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146056 -0.000000535 0.000140102 2 6 -0.000092622 0.000005157 0.000085443 3 6 -0.000101753 0.000009012 0.000100931 4 6 -0.000133246 0.000003550 0.000152148 5 6 -0.000208768 -0.000006917 0.000230298 6 6 -0.000205461 -0.000017319 0.000222332 7 1 -0.000011860 -0.000000093 0.000010890 8 1 -0.000003447 0.000002467 0.000003256 9 1 -0.000022362 -0.000002125 0.000024093 10 1 -0.000022137 -0.000002406 0.000022122 11 16 0.000742410 0.000012770 -0.000765983 12 8 0.000476250 -0.000071916 -0.000404316 13 8 -0.000066897 0.000041981 -0.000048212 14 6 -0.000096650 0.000004562 0.000115986 15 1 -0.000000447 0.000000649 0.000006274 16 1 -0.000010749 -0.000000368 0.000012255 17 6 -0.000083436 0.000017492 0.000079957 18 1 -0.000007769 0.000001551 0.000008243 19 1 -0.000005003 0.000002488 0.000004181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765983 RMS 0.000182017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015883495 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52179 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161790 -1.651262 1.421111 2 6 0 -1.187217 -1.659625 0.548020 3 6 0 -1.826535 -0.418727 0.075342 4 6 0 -1.287112 0.865478 0.597525 5 6 0 -0.165985 0.784338 1.550014 6 6 0 0.361293 -0.392745 1.939074 7 1 0 0.309661 -2.569800 1.767037 8 1 0 -1.584822 -2.592301 0.145597 9 1 0 0.213796 1.731330 1.935027 10 1 0 1.190507 -0.447538 2.644604 11 16 0 1.691519 0.371875 -1.147439 12 8 0 1.141113 -0.733817 -1.821420 13 8 0 2.809281 0.637459 -0.333123 14 6 0 -1.776192 2.062317 0.231937 15 1 0 -2.596132 2.188379 -0.459647 16 1 0 -1.394683 3.000006 0.606906 17 6 0 -2.849706 -0.477210 -0.793343 18 1 0 -3.360919 0.392876 -1.178377 19 1 0 -3.244159 -1.404444 -1.183064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 2.470144 1.473764 0.000000 4 C 2.877260 2.527563 1.487560 0.000000 5 C 2.439012 2.831935 2.525757 1.473344 0.000000 6 C 1.458001 2.436780 2.874155 2.469842 1.347187 7 H 1.088872 2.134260 3.471640 3.964666 3.394639 8 H 2.130144 1.090835 2.188102 3.499873 3.922649 9 H 3.441962 3.922398 3.499161 2.188912 1.090534 10 H 2.185084 3.393875 3.962888 3.471763 2.134412 11 S 3.758362 3.910076 3.807486 3.487232 3.301015 12 O 3.612931 3.448548 3.536089 3.782237 3.921717 13 O 4.140392 4.693080 4.772123 4.206963 3.524200 14 C 4.220319 3.781488 2.486490 1.343606 2.441992 15 H 4.919971 4.219902 2.770468 2.140377 3.451910 16 H 4.880292 4.664619 3.486659 2.137257 2.703394 17 C 3.675200 2.441563 1.343470 2.485764 3.779574 18 H 4.601115 3.452272 2.141224 2.770894 4.219592 19 H 4.042727 2.700515 2.136558 3.486126 4.662149 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441217 2.493721 0.000000 9 H 2.129194 4.305476 5.013071 0.000000 10 H 1.090124 2.459676 4.306681 2.490970 0.000000 11 S 3.446841 4.365450 4.603553 3.678774 3.911782 12 O 3.855615 4.115722 3.841073 4.587784 4.475462 13 O 3.495261 4.576601 5.474364 3.616296 3.558722 14 C 3.675662 5.306960 4.659351 2.640099 4.574018 15 H 4.600264 6.003501 4.923817 3.720088 5.560852 16 H 4.045848 5.939144 5.614523 2.441444 4.766653 17 C 4.217079 4.573410 2.637262 4.659045 5.305062 18 H 4.918390 5.561121 3.717352 4.925782 6.003078 19 H 4.875507 4.763485 2.435107 5.613646 5.935737 11 12 13 14 15 11 S 0.000000 12 O 1.407037 0.000000 13 O 1.408203 2.622634 0.000000 14 C 4.096986 4.532693 4.834881 0.000000 15 H 4.707090 4.935652 5.624932 1.080038 0.000000 16 H 4.416950 5.125277 4.913105 1.079542 1.799932 17 C 4.633471 4.129095 5.786054 2.941569 2.698336 18 H 5.052576 4.685214 6.232627 2.699515 2.079736 19 H 5.245712 4.481947 6.444835 4.021888 3.721780 16 17 18 19 16 H 0.000000 17 C 4.021047 0.000000 18 H 3.721619 1.080110 0.000000 19 H 5.101346 1.080388 1.801114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986063 0.7155801 0.7004041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3471573585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128913731538E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128767 0.000004422 0.000123726 2 6 -0.000074384 0.000008466 0.000069527 3 6 -0.000091637 0.000011280 0.000092893 4 6 -0.000126141 0.000006139 0.000146104 5 6 -0.000202999 -0.000003929 0.000223794 6 6 -0.000195820 -0.000014359 0.000212074 7 1 -0.000009902 0.000000553 0.000009127 8 1 -0.000001071 0.000003596 0.000001778 9 1 -0.000022724 -0.000002597 0.000023606 10 1 -0.000021829 -0.000002274 0.000021064 11 16 0.000693519 -0.000001139 -0.000710749 12 8 0.000451099 -0.000076355 -0.000377635 13 8 -0.000076875 0.000036176 -0.000053350 14 6 -0.000091804 0.000006848 0.000110959 15 1 0.000000495 0.000000740 0.000006231 16 1 -0.000010658 -0.000000343 0.000011828 17 6 -0.000078400 0.000018621 0.000076636 18 1 -0.000007795 0.000001377 0.000008565 19 1 -0.000004306 0.000002778 0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710749 RMS 0.000170427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017171875 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82500 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167584 -1.651150 1.426769 2 6 0 -1.190628 -1.659130 0.550905 3 6 0 -1.830767 -0.418155 0.079625 4 6 0 -1.293118 0.865742 0.604394 5 6 0 -0.175575 0.784111 1.561015 6 6 0 0.352081 -0.393037 1.949207 7 1 0 0.304370 -2.569756 1.771850 8 1 0 -1.585817 -2.591489 0.145409 9 1 0 0.201840 1.730822 1.948963 10 1 0 1.179099 -0.448250 2.657219 11 16 0 1.702366 0.371330 -1.160946 12 8 0 1.156976 -0.736721 -1.834889 13 8 0 2.809242 0.639539 -0.332962 14 6 0 -1.780535 2.062775 0.237221 15 1 0 -2.597633 2.189231 -0.457632 16 1 0 -1.400329 3.000254 0.614044 17 6 0 -2.853421 -0.476286 -0.789699 18 1 0 -3.365497 0.393882 -1.173380 19 1 0 -3.246712 -1.403280 -1.181138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 2.470071 1.473737 0.000000 4 C 2.877129 2.527517 1.487561 0.000000 5 C 2.438972 2.831975 2.525791 1.473326 0.000000 6 C 1.458027 2.436841 2.874159 2.469763 1.347142 7 H 1.088880 2.134237 3.471574 3.964539 3.394588 8 H 2.130142 1.090823 2.188084 3.499827 3.922678 9 H 3.441932 3.922411 3.499144 2.188865 1.090507 10 H 2.185070 3.393876 3.962850 3.471674 2.134365 11 S 3.779340 3.927164 3.826921 3.511950 3.332584 12 O 3.637177 3.471901 3.562788 3.810637 3.952314 13 O 4.147940 4.697240 4.776884 4.214162 3.537962 14 C 4.220175 3.781397 2.486437 1.343607 2.441989 15 H 4.919821 4.219798 2.770413 2.140393 3.451907 16 H 4.880137 4.664528 3.486602 2.137225 2.703343 17 C 3.675153 2.441560 1.343475 2.485775 3.779592 18 H 4.601041 3.452256 2.141220 2.770900 4.219573 19 H 4.042727 2.700539 2.136562 3.486131 4.662185 6 7 8 9 10 6 C 0.000000 7 H 2.184453 0.000000 8 H 3.441268 2.493711 0.000000 9 H 2.129166 4.305444 5.013073 0.000000 10 H 1.090086 2.459637 4.306672 2.490986 0.000000 11 S 3.475712 4.382428 4.614869 3.710974 3.940038 12 O 3.883988 4.134674 3.858065 4.617206 4.501415 13 O 3.508867 4.583033 5.475850 3.632716 3.575168 14 C 3.675590 5.306813 4.659240 2.640088 4.573955 15 H 4.600196 6.003347 4.923690 3.720066 5.560783 16 H 4.045742 5.938983 5.614411 2.441395 4.766570 17 C 4.217081 4.573379 2.637296 4.658992 5.305020 18 H 4.918351 5.561066 3.717379 4.925680 6.003001 19 H 4.875547 4.763506 2.435188 5.613611 5.935728 11 12 13 14 15 11 S 0.000000 12 O 1.406922 0.000000 13 O 1.408072 2.622949 0.000000 14 C 4.116607 4.556292 4.839087 0.000000 15 H 4.721165 4.955313 5.625956 1.080029 0.000000 16 H 4.437177 5.148016 4.918362 1.079545 1.799940 17 C 4.648814 4.152533 5.789596 2.941510 2.698273 18 H 5.067928 4.708357 6.236510 2.699464 2.079709 19 H 5.257663 4.501573 6.447255 4.021810 3.721680 16 17 18 19 16 H 0.000000 17 C 4.020982 0.000000 18 H 3.721551 1.080105 0.000000 19 H 5.101266 1.080379 1.801099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937031 0.7105761 0.6953169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9542363785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129746938377E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 -0.000112833 0.000009042 0.000108631 2 6 -0.000058403 0.000011469 0.000055590 3 6 -0.000082386 0.000013165 0.000085414 4 6 -0.000119002 0.000008342 0.000139711 5 6 -0.000196086 -0.000001385 0.000215749 6 6 -0.000185767 -0.000011902 0.000200775 7 1 -0.000008155 0.000001238 0.000007544 8 1 0.000001010 0.000004807 0.000000656 9 1 -0.000022891 -0.000003189 0.000022810 10 1 -0.000021419 -0.000002199 0.000019818 11 16 0.000643737 -0.000014780 -0.000654721 12 8 0.000428575 -0.000079013 -0.000353378 13 8 -0.000084781 0.000031323 -0.000057990 14 6 -0.000087204 0.000008874 0.000106037 15 1 0.000001313 0.000000823 0.000006271 16 1 -0.000010531 -0.000000355 0.000011348 17 6 -0.000073766 0.000019561 0.000073378 18 1 -0.000007707 0.000001104 0.000008827 19 1 -0.000003704 0.000003072 0.000003530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654721 RMS 0.000159025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018509646 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12822 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172980 -1.650862 1.432059 2 6 0 -1.193519 -1.658459 0.553293 3 6 0 -1.834851 -0.417447 0.083810 4 6 0 -1.299189 0.866135 0.611375 5 6 0 -0.185424 0.784004 1.572325 6 6 0 0.342805 -0.393191 1.959452 7 1 0 0.299724 -2.569507 1.776035 8 1 0 -1.585928 -2.590469 0.144338 9 1 0 0.189291 1.730409 1.963554 10 1 0 1.167456 -0.448829 2.670129 11 16 0 1.713012 0.370511 -1.174278 12 8 0 1.173065 -0.739956 -1.848418 13 8 0 2.808895 0.641600 -0.332926 14 6 0 -1.784937 2.063361 0.242620 15 1 0 -2.599027 2.190217 -0.455668 16 1 0 -1.406185 3.000623 0.621450 17 6 0 -2.857146 -0.475259 -0.785962 18 1 0 -3.370390 0.394957 -1.167957 19 1 0 -3.249122 -1.402006 -1.179277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.470000 1.473713 0.000000 4 C 2.877003 2.527472 1.487562 0.000000 5 C 2.438935 2.832015 2.525821 1.473310 0.000000 6 C 1.458052 2.436899 2.874162 2.469688 1.347101 7 H 1.088888 2.134217 3.471512 3.964416 3.394540 8 H 2.130143 1.090812 2.188070 3.499779 3.922707 9 H 3.441906 3.922426 3.499125 2.188819 1.090483 10 H 2.185056 3.393877 3.962812 3.471590 2.134323 11 S 3.799462 3.943240 3.845906 3.536602 3.364352 12 O 3.661027 3.494650 3.589579 3.839550 3.983645 13 O 4.154773 4.700529 4.781175 4.221194 3.551930 14 C 4.220026 3.781301 2.486387 1.343608 2.441989 15 H 4.919665 4.219687 2.770363 2.140409 3.451908 16 H 4.879979 4.664431 3.486548 2.137192 2.703298 17 C 3.675107 2.441561 1.343478 2.485783 3.779598 18 H 4.600966 3.452243 2.141215 2.770903 4.219539 19 H 4.042729 2.700569 2.136564 3.486135 4.662210 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 3.441320 2.493703 0.000000 9 H 2.129145 4.305419 5.013076 0.000000 10 H 1.090049 2.459601 4.306665 2.491010 0.000000 11 S 3.504422 4.398344 4.624841 3.743933 3.968426 12 O 3.912729 4.152907 3.873953 4.647757 4.527918 13 O 3.522413 4.588558 5.476178 3.649884 3.591893 14 C 3.675520 5.306660 4.659120 2.640085 4.573896 15 H 4.600128 6.003184 4.923549 3.720051 5.560716 16 H 4.045638 5.938816 5.614290 2.441359 4.766490 17 C 4.217075 4.573350 2.637341 4.658926 5.304968 18 H 4.918301 5.561013 3.717417 4.925558 6.002909 19 H 4.875579 4.763532 2.435286 5.613563 5.935709 11 12 13 14 15 11 S 0.000000 12 O 1.406821 0.000000 13 O 1.407950 2.623233 0.000000 14 C 4.136301 4.580481 4.843135 0.000000 15 H 4.735125 4.975374 5.626625 1.080019 0.000000 16 H 4.457748 5.171529 4.923690 1.079549 1.799948 17 C 4.663953 4.176300 5.792810 2.941463 2.698237 18 H 5.083464 4.732234 6.240327 2.699437 2.079739 19 H 5.269214 4.521261 6.449203 4.021740 3.721599 16 17 18 19 16 H 0.000000 17 C 4.020927 0.000000 18 H 3.721502 1.080099 0.000000 19 H 5.101194 1.080371 1.801086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889231 0.7056708 0.6902965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5675656744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130526561625E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098126 0.000013311 0.000094676 2 6 -0.000044539 0.000014184 0.000043434 3 6 -0.000073952 0.000014687 0.000078418 4 6 -0.000111852 0.000010175 0.000132981 5 6 -0.000188087 0.000000741 0.000206303 6 6 -0.000175278 -0.000009880 0.000188485 7 1 -0.000006600 0.000001951 0.000006120 8 1 0.000002799 0.000006064 -0.000000154 9 1 -0.000022862 -0.000003870 0.000021741 10 1 -0.000020890 -0.000002168 0.000018406 11 16 0.000593021 -0.000028077 -0.000598391 12 8 0.000408322 -0.000079950 -0.000330832 13 8 -0.000090570 0.000027252 -0.000062045 14 6 -0.000082831 0.000010657 0.000101195 15 1 0.000001993 0.000000900 0.000006372 16 1 -0.000010369 -0.000000398 0.000010824 17 6 -0.000069475 0.000020314 0.000070146 18 1 -0.000007514 0.000000745 0.000009030 19 1 -0.000003188 0.000003364 0.000003290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598391 RMS 0.000147784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019904013 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43144 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177981 -1.650394 1.436976 2 6 0 -1.195915 -1.657605 0.555206 3 6 0 -1.838803 -0.416602 0.087904 4 6 0 -1.305323 0.866660 0.618457 5 6 0 -0.195500 0.784014 1.583893 6 6 0 0.333496 -0.393207 1.969760 7 1 0 0.295712 -2.569046 1.779594 8 1 0 -1.585208 -2.589230 0.142443 9 1 0 0.176205 1.730086 1.978719 10 1 0 1.155633 -0.449280 2.683254 11 16 0 1.723412 0.369401 -1.187370 12 8 0 1.189463 -0.743517 -1.862063 13 8 0 2.808257 0.643659 -0.333031 14 6 0 -1.789412 2.064077 0.248145 15 1 0 -2.600354 2.191340 -0.453707 16 1 0 -1.412252 3.001116 0.629124 17 6 0 -2.860897 -0.474126 -0.782127 18 1 0 -3.375600 0.396102 -1.162114 19 1 0 -3.251417 -1.400619 -1.177460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.469932 1.473691 0.000000 4 C 2.876879 2.527426 1.487564 0.000000 5 C 2.438900 2.832053 2.525847 1.473297 0.000000 6 C 1.458076 2.436957 2.874162 2.469618 1.347064 7 H 1.088896 2.134198 3.471453 3.964295 3.394496 8 H 2.130145 1.090802 2.188058 3.499729 3.922734 9 H 3.441885 3.922441 3.499101 2.188776 1.090460 10 H 2.185042 3.393878 3.962771 3.471511 2.134285 11 S 3.818646 3.958256 3.864388 3.561111 3.396178 12 O 3.684560 3.516926 3.616578 3.869057 4.015729 13 O 4.160916 4.702996 4.785029 4.228072 3.566070 14 C 4.219872 3.781196 2.486340 1.343607 2.441995 15 H 4.919501 4.219565 2.770318 2.140425 3.451912 16 H 4.879815 4.664327 3.486497 2.137159 2.703259 17 C 3.675059 2.441567 1.343480 2.485790 3.779591 18 H 4.600888 3.452235 2.141209 2.770903 4.219486 19 H 4.042731 2.700605 2.136566 3.486138 4.662223 6 7 8 9 10 6 C 0.000000 7 H 2.184460 0.000000 8 H 3.441370 2.493699 0.000000 9 H 2.129130 4.305400 5.013080 0.000000 10 H 1.090013 2.459568 4.306660 2.491040 0.000000 11 S 3.532833 4.413124 4.633451 3.777490 3.996791 12 O 3.941860 4.170493 3.888895 4.679424 4.554956 13 O 3.535870 4.593205 5.475416 3.667725 3.608831 14 C 3.675451 5.306497 4.658985 2.640092 4.573840 15 H 4.600060 6.003009 4.923390 3.720045 5.560651 16 H 4.045537 5.938639 5.614156 2.441336 4.766416 17 C 4.217058 4.573324 2.637400 4.658842 5.304903 18 H 4.918234 5.560960 3.717469 4.925410 6.002799 19 H 4.875600 4.763561 2.435404 5.613499 5.935676 11 12 13 14 15 11 S 0.000000 12 O 1.406733 0.000000 13 O 1.407836 2.623488 0.000000 14 C 4.156028 4.605351 4.847052 0.000000 15 H 4.748966 4.995955 5.626985 1.080009 0.000000 16 H 4.478612 5.195884 4.929102 1.079554 1.799957 17 C 4.678851 4.200506 5.795726 2.941431 2.698231 18 H 5.099144 4.756938 6.244097 2.699438 2.079838 19 H 5.280340 4.541132 6.450719 4.021682 3.721542 16 17 18 19 16 H 0.000000 17 C 4.020884 0.000000 18 H 3.721474 1.080095 0.000000 19 H 5.101132 1.080363 1.801073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842826 0.7008599 0.6853445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1870497835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131253807596E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084548 0.000017220 0.000081761 2 6 -0.000032642 0.000016626 0.000032859 3 6 -0.000066281 0.000015871 0.000071859 4 6 -0.000104734 0.000011645 0.000125961 5 6 -0.000179125 0.000002473 0.000195675 6 6 -0.000164393 -0.000008225 0.000175332 7 1 -0.000005223 0.000002682 0.000004838 8 1 0.000004306 0.000007331 -0.000000695 9 1 -0.000022643 -0.000004618 0.000020443 10 1 -0.000020236 -0.000002173 0.000016862 11 16 0.000541542 -0.000041032 -0.000542484 12 8 0.000390037 -0.000079164 -0.000309363 13 8 -0.000094266 0.000023806 -0.000065429 14 6 -0.000078690 0.000012206 0.000096431 15 1 0.000002530 0.000000973 0.000006507 16 1 -0.000010174 -0.000000467 0.000010263 17 6 -0.000065483 0.000020886 0.000066913 18 1 -0.000007222 0.000000311 0.000009175 19 1 -0.000002753 0.000003648 0.000003096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542484 RMS 0.000136733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021369392 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73465 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182589 -1.649741 1.441507 2 6 0 -1.197841 -1.656561 0.556665 3 6 0 -1.842637 -0.415614 0.091912 4 6 0 -1.311521 0.867319 0.625629 5 6 0 -0.205773 0.784139 1.595666 6 6 0 0.324185 -0.393088 1.980077 7 1 0 0.292328 -2.568368 1.782525 8 1 0 -1.583714 -2.587763 0.139779 9 1 0 0.162635 1.729847 1.994379 10 1 0 1.143683 -0.449608 2.696512 11 16 0 1.733519 0.367982 -1.200156 12 8 0 1.206254 -0.747402 -1.875875 13 8 0 2.807346 0.645730 -0.333292 14 6 0 -1.793978 2.064926 0.253811 15 1 0 -2.601658 2.192606 -0.451702 16 1 0 -1.418537 3.001734 0.637066 17 6 0 -2.864689 -0.472884 -0.778187 18 1 0 -3.381131 0.397316 -1.155858 19 1 0 -3.253623 -1.399117 -1.175670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469866 1.473671 0.000000 4 C 2.876757 2.527379 1.487567 0.000000 5 C 2.438868 2.832091 2.525868 1.473285 0.000000 6 C 1.458100 2.437012 2.874159 2.469551 1.347030 7 H 1.088905 2.134181 3.471397 3.964175 3.394455 8 H 2.130149 1.090793 2.188050 3.499675 3.922761 9 H 3.441869 3.922458 3.499071 2.188736 1.090440 10 H 2.185029 3.393879 3.962727 3.471437 2.134251 11 S 3.836804 3.972162 3.882313 3.585401 3.427924 12 O 3.707847 3.538855 3.643900 3.899236 4.048585 13 O 4.166390 4.704688 4.788485 4.234819 3.580352 14 C 4.219710 3.781080 2.486294 1.343606 2.442004 15 H 4.919326 4.219430 2.770278 2.140440 3.451921 16 H 4.879643 4.664213 3.486448 2.137127 2.703227 17 C 3.675010 2.441578 1.343482 2.485795 3.779566 18 H 4.600807 3.452231 2.141203 2.770900 4.219409 19 H 4.042732 2.700648 2.136568 3.486140 4.662220 6 7 8 9 10 6 C 0.000000 7 H 2.184465 0.000000 8 H 3.441420 2.493697 0.000000 9 H 2.129121 4.305387 5.013086 0.000000 10 H 1.089978 2.459537 4.306656 2.491079 0.000000 11 S 3.560805 4.426689 4.640678 3.811484 4.024970 12 O 3.971392 4.187490 3.903039 4.712194 4.582501 13 O 3.549212 4.597002 5.473635 3.686171 3.625913 14 C 3.675383 5.306322 4.658833 2.640111 4.573786 15 H 4.599990 6.002816 4.923208 3.720050 5.560587 16 H 4.045438 5.938448 5.614005 2.441331 4.766345 17 C 4.217026 4.573298 2.637474 4.658738 5.304821 18 H 4.918149 5.560906 3.717536 4.925232 6.002664 19 H 4.875607 4.763595 2.435545 5.613416 5.935627 11 12 13 14 15 11 S 0.000000 12 O 1.406658 0.000000 13 O 1.407729 2.623714 0.000000 14 C 4.175748 4.630999 4.850874 0.000000 15 H 4.762688 5.017182 5.627092 1.079999 0.000000 16 H 4.499722 5.221152 4.934616 1.079560 1.799967 17 C 4.693467 4.225265 5.798380 2.941416 2.698261 18 H 5.114927 4.782564 6.247845 2.699472 2.080019 19 H 5.291014 4.561308 6.451848 4.021638 3.721513 16 17 18 19 16 H 0.000000 17 C 4.020854 0.000000 18 H 3.721471 1.080090 0.000000 19 H 5.101082 1.080356 1.801061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797992 0.6961391 0.6804629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8126254196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131929892228E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072009 0.000020767 0.000069819 2 6 -0.000022574 0.000018811 0.000023685 3 6 -0.000059326 0.000016732 0.000065696 4 6 -0.000097700 0.000012769 0.000118722 5 6 -0.000169366 0.000003833 0.000184123 6 6 -0.000153211 -0.000006876 0.000161511 7 1 -0.000004013 0.000003425 0.000003685 8 1 0.000005543 0.000008580 -0.000001011 9 1 -0.000022250 -0.000005413 0.000018962 10 1 -0.000019457 -0.000002204 0.000015225 11 16 0.000489645 -0.000053723 -0.000487916 12 8 0.000373447 -0.000076618 -0.000288418 13 8 -0.000095936 0.000020870 -0.000068039 14 6 -0.000074787 0.000013545 0.000091750 15 1 0.000002923 0.000001043 0.000006660 16 1 -0.000009949 -0.000000560 0.000009675 17 6 -0.000061752 0.000021286 0.000063671 18 1 -0.000006841 -0.000000188 0.000009265 19 1 -0.000002387 0.000003921 0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489645 RMS 0.000125942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022926383 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03787 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186799 -1.648898 1.445637 2 6 0 -1.199323 -1.655320 0.557683 3 6 0 -1.846368 -0.414480 0.095838 4 6 0 -1.317784 0.868112 0.632883 5 6 0 -0.216210 0.784378 1.607594 6 6 0 0.314908 -0.392831 1.990346 7 1 0 0.289569 -2.567465 1.784819 8 1 0 -1.581498 -2.586055 0.136396 9 1 0 0.148633 1.729689 2.010456 10 1 0 1.131670 -0.449816 2.709812 11 16 0 1.743285 0.366241 -1.212575 12 8 0 1.223521 -0.751614 -1.889893 13 8 0 2.806183 0.647828 -0.333725 14 6 0 -1.798654 2.065911 0.259633 15 1 0 -2.602984 2.194018 -0.449605 16 1 0 -1.425050 3.002478 0.645284 17 6 0 -2.868538 -0.471532 -0.774138 18 1 0 -3.386990 0.398599 -1.149194 19 1 0 -3.255767 -1.397494 -1.173889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.469800 1.473652 0.000000 4 C 2.876637 2.527330 1.487569 0.000000 5 C 2.438837 2.832127 2.525882 1.473275 0.000000 6 C 1.458123 2.437067 2.874151 2.469488 1.346999 7 H 1.088915 2.134167 3.471343 3.964054 3.394417 8 H 2.130155 1.090784 2.188045 3.499617 3.922786 9 H 3.441858 3.922476 3.499036 2.188698 1.090422 10 H 2.185017 3.393880 3.962678 3.471368 2.134221 11 S 3.853843 3.984905 3.899625 3.609395 3.459453 12 O 3.730936 3.560546 3.671648 3.930158 4.082218 13 O 4.171214 4.705653 4.791581 4.241457 3.594749 14 C 4.219536 3.780951 2.486251 1.343604 2.442019 15 H 4.919136 4.219277 2.770242 2.140455 3.451934 16 H 4.879460 4.664086 3.486402 2.137095 2.703202 17 C 3.674958 2.441594 1.343482 2.485798 3.779524 18 H 4.600719 3.452231 2.141196 2.770894 4.219307 19 H 4.042733 2.700700 2.136570 3.486141 4.662202 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 3.441471 2.493699 0.000000 9 H 2.129118 4.305381 5.013093 0.000000 10 H 1.089944 2.459509 4.306654 2.491124 0.000000 11 S 3.588197 4.438952 4.646500 3.845756 4.052795 12 O 4.001320 4.203937 3.916523 4.746048 4.610510 13 O 3.562405 4.599966 5.470901 3.705156 3.643066 14 C 3.675313 5.306132 4.658662 2.640142 4.573735 15 H 4.599918 6.002602 4.923000 3.720067 5.560523 16 H 4.045339 5.938242 5.613835 2.441345 4.766280 17 C 4.216977 4.573273 2.637565 4.658611 5.304719 18 H 4.918041 5.560849 3.717620 4.925020 6.002501 19 H 4.875598 4.763632 2.435713 5.613312 5.935557 11 12 13 14 15 11 S 0.000000 12 O 1.406596 0.000000 13 O 1.407629 2.623912 0.000000 14 C 4.195427 4.657515 4.854642 0.000000 15 H 4.776291 5.039179 5.627008 1.079990 0.000000 16 H 4.521032 5.247404 4.940259 1.079566 1.799977 17 C 4.707760 4.250683 5.800809 2.941420 2.698333 18 H 5.130769 4.809203 6.251599 2.699544 2.080294 19 H 5.301206 4.581904 6.452632 4.021609 3.721515 16 17 18 19 16 H 0.000000 17 C 4.020841 0.000000 18 H 3.721498 1.080087 0.000000 19 H 5.101046 1.080349 1.801049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754913 0.6915049 0.6756545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4443118849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132556227468E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060460 0.000023951 0.000058831 2 6 -0.000014180 0.000020753 0.000015732 3 6 -0.000053039 0.000017287 0.000059900 4 6 -0.000090842 0.000013560 0.000111366 5 6 -0.000158981 0.000004832 0.000171943 6 6 -0.000141872 -0.000005771 0.000147244 7 1 -0.000002957 0.000004175 0.000002646 8 1 0.000006526 0.000009791 -0.000001144 9 1 -0.000021707 -0.000006236 0.000017352 10 1 -0.000018565 -0.000002251 0.000013539 11 16 0.000437868 -0.000066258 -0.000435688 12 8 0.000358307 -0.000072219 -0.000267494 13 8 -0.000095748 0.000018312 -0.000069801 14 6 -0.000071115 0.000014671 0.000087164 15 1 0.000003178 0.000001113 0.000006802 16 1 -0.000009709 -0.000000672 0.000009077 17 6 -0.000058245 0.000021528 0.000060420 18 1 -0.000006384 -0.000000747 0.000009314 19 1 -0.000002075 0.000004180 0.000002797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437868 RMS 0.000115513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024625976 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34108 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190607 -1.647859 1.449344 2 6 0 -1.200380 -1.653873 0.558273 3 6 0 -1.850010 -0.413195 0.099685 4 6 0 -1.324115 0.869044 0.640209 5 6 0 -0.226779 0.784729 1.619626 6 6 0 0.305704 -0.392438 2.000510 7 1 0 0.287439 -2.566327 1.786456 8 1 0 -1.578610 -2.584095 0.132338 9 1 0 0.134251 1.729605 2.026877 10 1 0 1.119657 -0.449906 2.723064 11 16 0 1.752663 0.364161 -1.224568 12 8 0 1.241336 -0.756153 -1.904136 13 8 0 2.804792 0.649962 -0.334341 14 6 0 -1.803462 2.067034 0.265628 15 1 0 -2.604384 2.195583 -0.447364 16 1 0 -1.431804 3.003349 0.653783 17 6 0 -2.872459 -0.470066 -0.769974 18 1 0 -3.393182 0.399950 -1.142128 19 1 0 -3.257873 -1.395748 -1.172105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346732 0.000000 3 C 2.469735 1.473636 0.000000 4 C 2.876515 2.527278 1.487572 0.000000 5 C 2.438808 2.832163 2.525890 1.473267 0.000000 6 C 1.458146 2.437120 2.874138 2.469426 1.346971 7 H 1.088925 2.134154 3.471291 3.963933 3.394381 8 H 2.130163 1.090776 2.188043 3.499553 3.922811 9 H 3.441851 3.922494 3.498993 2.188663 1.090407 10 H 2.185005 3.393882 3.962624 3.471302 2.134195 11 S 3.869667 3.996429 3.916271 3.633023 3.490631 12 O 3.753855 3.582086 3.699911 3.961880 4.116622 13 O 4.175396 4.705935 4.794358 4.248013 3.609235 14 C 4.219350 3.780806 2.486210 1.343601 2.442038 15 H 4.918929 4.219104 2.770211 2.140469 3.451951 16 H 4.879264 4.663946 3.486359 2.137063 2.703186 17 C 3.674901 2.441615 1.343482 2.485800 3.779460 18 H 4.600623 3.452236 2.141188 2.770886 4.219176 19 H 4.042731 2.700761 2.136572 3.486142 4.662164 6 7 8 9 10 6 C 0.000000 7 H 2.184478 0.000000 8 H 3.441521 2.493705 0.000000 9 H 2.129121 4.305380 5.013101 0.000000 10 H 1.089912 2.459484 4.306655 2.491178 0.000000 11 S 3.614867 4.449821 4.650891 3.880153 4.080098 12 O 4.031620 4.219849 3.929465 4.780951 4.638920 13 O 3.575413 4.602104 5.467278 3.724617 3.660207 14 C 3.675242 5.305923 4.658468 2.640188 4.573686 15 H 4.599843 6.002365 4.922762 3.720098 5.560459 16 H 4.045241 5.938016 5.613643 2.441381 4.766219 17 C 4.216909 4.573248 2.637675 4.658458 5.304594 18 H 4.917907 5.560789 3.717722 4.924770 6.002307 19 H 4.875571 4.763673 2.435911 5.613183 5.935464 11 12 13 14 15 11 S 0.000000 12 O 1.406546 0.000000 13 O 1.407537 2.624083 0.000000 14 C 4.215031 4.684981 4.858402 0.000000 15 H 4.789781 5.062063 5.626802 1.079980 0.000000 16 H 4.542503 5.274701 4.946065 1.079575 1.799987 17 C 4.721688 4.276853 5.803052 2.941445 2.698449 18 H 5.146629 4.836939 6.255390 2.699658 2.080672 19 H 5.310886 4.603024 6.453115 4.021597 3.721553 16 17 18 19 16 H 0.000000 17 C 4.020844 0.000000 18 H 3.721557 1.080083 0.000000 19 H 5.101025 1.080343 1.801039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713787 0.6869549 0.6709227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0822439242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133134531146E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049848 0.000026774 0.000048755 2 6 -0.000007310 0.000022471 0.000008848 3 6 -0.000047382 0.000017555 0.000054463 4 6 -0.000084198 0.000014036 0.000103983 5 6 -0.000148198 0.000005479 0.000159433 6 6 -0.000130538 -0.000004847 0.000132789 7 1 -0.000002052 0.000004933 0.000001715 8 1 0.000007273 0.000010939 -0.000001131 9 1 -0.000021030 -0.000007080 0.000015655 10 1 -0.000017570 -0.000002309 0.000011846 11 16 0.000386845 -0.000078793 -0.000386739 12 8 0.000344385 -0.000065912 -0.000246221 13 8 -0.000093911 0.000016080 -0.000070678 14 6 -0.000067707 0.000015608 0.000082716 15 1 0.000003294 0.000001184 0.000006928 16 1 -0.000009447 -0.000000805 0.000008469 17 6 -0.000054937 0.000021619 0.000057170 18 1 -0.000005848 -0.000001357 0.000009319 19 1 -0.000001821 0.000004426 0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386845 RMS 0.000105565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026552108 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64428 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194003 -1.646616 1.452602 2 6 0 -1.201034 -1.652211 0.558441 3 6 0 -1.853578 -0.411755 0.103455 4 6 0 -1.330517 0.870116 0.647596 5 6 0 -0.237447 0.785191 1.631712 6 6 0 0.296613 -0.391907 2.010506 7 1 0 0.285947 -2.564945 1.787414 8 1 0 -1.575098 -2.581870 0.127644 9 1 0 0.119544 1.729590 2.043567 10 1 0 1.107716 -0.449879 2.736172 11 16 0 1.761607 0.361730 -1.236079 12 8 0 1.259759 -0.761021 -1.918607 13 8 0 2.803199 0.652141 -0.335152 14 6 0 -1.808430 2.068297 0.271814 15 1 0 -2.605910 2.197304 -0.444928 16 1 0 -1.438815 3.004349 0.662574 17 6 0 -2.876465 -0.468484 -0.765695 18 1 0 -3.399712 0.401370 -1.134666 19 1 0 -3.259964 -1.393874 -1.170306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346725 0.000000 3 C 2.469670 1.473621 0.000000 4 C 2.876393 2.527221 1.487574 0.000000 5 C 2.438781 2.832197 2.525892 1.473260 0.000000 6 C 1.458168 2.437172 2.874119 2.469367 1.346947 7 H 1.088936 2.134144 3.471241 3.963809 3.394348 8 H 2.130174 1.090768 2.188044 3.499482 3.922835 9 H 3.441848 3.922513 3.498944 2.188631 1.090393 10 H 2.184995 3.393883 3.962564 3.471241 2.134173 11 S 3.884181 4.006682 3.932199 3.656216 3.521329 12 O 3.776606 3.603539 3.728752 3.994439 4.151767 13 O 4.178943 4.705575 4.796856 4.254517 3.623781 14 C 4.219148 3.780644 2.486170 1.343597 2.442063 15 H 4.918703 4.218909 2.770184 2.140483 3.451972 16 H 4.879054 4.663790 3.486317 2.137032 2.703178 17 C 3.674838 2.441642 1.343480 2.485799 3.779375 18 H 4.600519 3.452245 2.141179 2.770875 4.219014 19 H 4.042727 2.700833 2.136573 3.486142 4.662106 6 7 8 9 10 6 C 0.000000 7 H 2.184486 0.000000 8 H 3.441571 2.493715 0.000000 9 H 2.129130 4.305385 5.013109 0.000000 10 H 1.089881 2.459461 4.306657 2.491239 0.000000 11 S 3.640671 4.459205 4.653829 3.914523 4.106709 12 O 4.062244 4.235215 3.941961 4.816852 4.667643 13 O 3.588192 4.603422 5.462828 3.744489 3.677246 14 C 3.675168 5.305695 4.658249 2.640249 4.573639 15 H 4.599762 6.002101 4.922491 3.720143 5.560395 16 H 4.045143 5.937770 5.613427 2.441441 4.766164 17 C 4.216821 4.573223 2.637804 4.658278 5.304443 18 H 4.917745 5.560725 3.717844 4.924479 6.002076 19 H 4.875525 4.763717 2.436141 5.613028 5.935345 11 12 13 14 15 11 S 0.000000 12 O 1.406508 0.000000 13 O 1.407452 2.624226 0.000000 14 C 4.234534 4.713468 4.862204 0.000000 15 H 4.803172 5.085944 5.626548 1.079971 0.000000 16 H 4.564101 5.303095 4.952072 1.079584 1.799998 17 C 4.735212 4.303852 5.805149 2.941494 2.698614 18 H 5.162467 4.865840 6.259250 2.699817 2.081162 19 H 5.320023 4.624755 6.453341 4.021603 3.721629 16 17 18 19 16 H 0.000000 17 C 4.020866 0.000000 18 H 3.721651 1.080081 0.000000 19 H 5.101020 1.080337 1.801028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674821 0.6824877 0.6662714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7266777313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666862546E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040158 0.000029239 0.000039611 2 6 -0.000001824 0.000023974 0.000002885 3 6 -0.000042310 0.000017556 0.000049369 4 6 -0.000077859 0.000014209 0.000096673 5 6 -0.000137179 0.000005787 0.000146868 6 6 -0.000119373 -0.000004054 0.000118386 7 1 -0.000001286 0.000005696 0.000000879 8 1 0.000007807 0.000012013 -0.000001015 9 1 -0.000020249 -0.000007927 0.000013921 10 1 -0.000016493 -0.000002369 0.000010189 11 16 0.000337325 -0.000091427 -0.000341931 12 8 0.000331421 -0.000057653 -0.000224303 13 8 -0.000090704 0.000014085 -0.000070658 14 6 -0.000064554 0.000016350 0.000078431 15 1 0.000003282 0.000001257 0.000007007 16 1 -0.000009183 -0.000000955 0.000007876 17 6 -0.000051809 0.000021576 0.000053939 18 1 -0.000005251 -0.000002016 0.000009297 19 1 -0.000001604 0.000004658 0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341931 RMS 0.000096220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028862175 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94748 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196975 -1.645162 1.455381 2 6 0 -1.201303 -1.650328 0.558191 3 6 0 -1.857085 -0.410156 0.107146 4 6 0 -1.336993 0.871328 0.655036 5 6 0 -0.248182 0.785764 1.643799 6 6 0 0.287679 -0.391236 2.020270 7 1 0 0.285102 -2.563311 1.787663 8 1 0 -1.571009 -2.579369 0.122347 9 1 0 0.104566 1.729640 2.060452 10 1 0 1.095918 -0.449737 2.749037 11 16 0 1.770080 0.358933 -1.247064 12 8 0 1.278835 -0.766220 -1.933286 13 8 0 2.801427 0.654371 -0.336163 14 6 0 -1.813585 2.069702 0.278211 15 1 0 -2.607622 2.199184 -0.442245 16 1 0 -1.446105 3.005477 0.671670 17 6 0 -2.880571 -0.466784 -0.761300 18 1 0 -3.406587 0.402857 -1.126814 19 1 0 -3.262061 -1.391869 -1.168486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.469604 1.473607 0.000000 4 C 2.876268 2.527161 1.487576 0.000000 5 C 2.438754 2.832230 2.525885 1.473256 0.000000 6 C 1.458191 2.437223 2.874094 2.469310 1.346924 7 H 1.088948 2.134137 3.471193 3.963683 3.394317 8 H 2.130186 1.090761 2.188049 3.499405 3.922857 9 H 3.441849 3.922533 3.498886 2.188603 1.090382 10 H 2.184985 3.393884 3.962498 3.471183 2.134155 11 S 3.897295 4.015618 3.947367 3.678917 3.551430 12 O 3.799160 3.624940 3.758209 4.027845 4.187597 13 O 4.181853 4.704610 4.799112 4.260994 3.638355 14 C 4.218930 3.780463 2.486132 1.343591 2.442092 15 H 4.918455 4.218690 2.770160 2.140496 3.451999 16 H 4.878829 4.663617 3.486279 2.137001 2.703180 17 C 3.674770 2.441674 1.343476 2.485797 3.779266 18 H 4.600405 3.452259 2.141169 2.770862 4.218820 19 H 4.042720 2.700914 2.136575 3.486142 4.662028 6 7 8 9 10 6 C 0.000000 7 H 2.184496 0.000000 8 H 3.441622 2.493729 0.000000 9 H 2.129145 4.305395 5.013119 0.000000 10 H 1.089851 2.459442 4.306662 2.491308 0.000000 11 S 3.665478 4.467016 4.655296 3.948725 4.132464 12 O 4.093117 4.250001 3.954080 4.853675 4.696570 13 O 3.600694 4.603912 5.457610 3.764708 3.694086 14 C 3.675091 5.305444 4.658004 2.640327 4.573594 15 H 4.599676 6.001808 4.922184 3.720205 5.560330 16 H 4.045045 5.937500 5.613186 2.441527 4.766114 17 C 4.216711 4.573196 2.637954 4.658069 5.304265 18 H 4.917553 5.560656 3.717987 4.924146 6.001808 19 H 4.875458 4.763765 2.436403 5.612845 5.935199 11 12 13 14 15 11 S 0.000000 12 O 1.406482 0.000000 13 O 1.407374 2.624341 0.000000 14 C 4.253921 4.743019 4.866102 0.000000 15 H 4.816485 5.110907 5.626323 1.079962 0.000000 16 H 4.585802 5.332615 4.958322 1.079595 1.800010 17 C 4.748298 4.331729 5.807137 2.941566 2.698830 18 H 5.178249 4.895949 6.263212 2.700023 2.081771 19 H 5.328594 4.647159 6.453352 4.021628 3.721744 16 17 18 19 16 H 0.000000 17 C 4.020907 0.000000 18 H 3.721782 1.080079 0.000000 19 H 5.101031 1.080332 1.801019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638232 0.6781033 0.6617051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3780050987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134155590104E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031355 0.000031351 0.000031372 2 6 0.000002418 0.000025289 -0.000002274 3 6 -0.000037786 0.000017299 0.000044615 4 6 -0.000071868 0.000014105 0.000089523 5 6 -0.000126125 0.000005752 0.000134503 6 6 -0.000108539 -0.000003334 0.000104263 7 1 -0.000000660 0.000006463 0.000000134 8 1 0.000008145 0.000012998 -0.000000822 9 1 -0.000019380 -0.000008768 0.000012192 10 1 -0.000015346 -0.000002424 0.000008604 11 16 0.000290134 -0.000104228 -0.000301853 12 8 0.000319140 -0.000047493 -0.000201583 13 8 -0.000086483 0.000012302 -0.000069829 14 6 -0.000061676 0.000016911 0.000074354 15 1 0.000003146 0.000001333 0.000007041 16 1 -0.000008914 -0.000001126 0.000007295 17 6 -0.000048832 0.000021409 0.000050738 18 1 -0.000004593 -0.000002716 0.000009249 19 1 -0.000001426 0.000004877 0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319140 RMS 0.000087596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031810186 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25068 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199514 -1.643492 1.457651 2 6 0 -1.201205 -1.648215 0.557524 3 6 0 -1.860543 -0.408395 0.110755 4 6 0 -1.343548 0.872683 0.662519 5 6 0 -0.258947 0.786445 1.655836 6 6 0 0.278947 -0.390424 2.029737 7 1 0 0.284914 -2.561413 1.787172 8 1 0 -1.566390 -2.576581 0.116478 9 1 0 0.089373 1.729748 2.077457 10 1 0 1.084341 -0.449480 2.761560 11 16 0 1.778054 0.355760 -1.257487 12 8 0 1.298583 -0.771745 -1.948129 13 8 0 2.799502 0.656659 -0.337373 14 6 0 -1.818958 2.071250 0.284841 15 1 0 -2.609582 2.201224 -0.439259 16 1 0 -1.453700 3.006731 0.681086 17 6 0 -2.884788 -0.464965 -0.756793 18 1 0 -3.413809 0.404409 -1.118584 19 1 0 -3.264180 -1.389730 -1.166644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469537 1.473596 0.000000 4 C 2.876140 2.527095 1.487578 0.000000 5 C 2.438729 2.832262 2.525872 1.473253 0.000000 6 C 1.458213 2.437273 2.874062 2.469253 1.346904 7 H 1.088960 2.134131 3.471146 3.963552 3.394287 8 H 2.130200 1.090754 2.188057 3.499320 3.922878 9 H 3.441854 3.922553 3.498821 2.188578 1.090372 10 H 2.184977 3.393886 3.962424 3.471128 2.134141 11 S 3.908933 4.023204 3.961744 3.701086 3.580826 12 O 3.821462 3.646292 3.788285 4.062079 4.224029 13 O 4.184124 4.703078 4.801164 4.267472 3.652922 14 C 4.218695 3.780263 2.486095 1.343584 2.442128 15 H 4.918183 4.218445 2.770141 2.140509 3.452030 16 H 4.878586 4.663426 3.486242 2.136970 2.703191 17 C 3.674695 2.441713 1.343472 2.485794 3.779134 18 H 4.600280 3.452277 2.141158 2.770846 4.218591 19 H 4.042709 2.701006 2.136578 3.486141 4.661927 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 3.441673 2.493747 0.000000 9 H 2.129165 4.305411 5.013129 0.000000 10 H 1.089822 2.459426 4.306668 2.491384 0.000000 11 S 3.689167 4.473177 4.655289 3.982630 4.157209 12 O 4.124134 4.264143 3.965868 4.891319 4.725561 13 O 3.612864 4.603567 5.451682 3.785198 3.710621 14 C 3.675011 5.305171 4.657732 2.640421 4.573550 15 H 4.599584 6.001484 4.921840 3.720283 5.560264 16 H 4.044945 5.937207 5.612919 2.441641 4.766069 17 C 4.216577 4.573168 2.638124 4.657829 5.304058 18 H 4.917329 5.560582 3.718150 4.923767 6.001499 19 H 4.875368 4.763816 2.436700 5.612634 5.935023 11 12 13 14 15 11 S 0.000000 12 O 1.406466 0.000000 13 O 1.407304 2.624429 0.000000 14 C 4.273193 4.773661 4.870153 0.000000 15 H 4.829760 5.137021 5.626211 1.079953 0.000000 16 H 4.607597 5.363275 4.964859 1.079606 1.800022 17 C 4.760923 4.360503 5.809054 2.941663 2.699098 18 H 5.193949 4.927283 6.267308 2.700279 2.082500 19 H 5.336583 4.670272 6.453188 4.021673 3.721900 16 17 18 19 16 H 0.000000 17 C 4.020968 0.000000 18 H 3.721951 1.080077 0.000000 19 H 5.101061 1.080327 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604239 0.6738021 0.6572279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0367230343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\Alt DA-endo\IRC-alt-da-endo.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134603310548E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023428 0.000033113 0.000024041 2 6 0.000005545 0.000026426 -0.000006734 3 6 -0.000033764 0.000016809 0.000040189 4 6 -0.000066281 0.000013743 0.000082603 5 6 -0.000115165 0.000005384 0.000122534 6 6 -0.000098174 -0.000002641 0.000090615 7 1 -0.000000168 0.000007233 -0.000000529 8 1 0.000008308 0.000013882 -0.000000585 9 1 -0.000018442 -0.000009587 0.000010505 10 1 -0.000014152 -0.000002464 0.000007124 11 16 0.000246090 -0.000117055 -0.000266804 12 8 0.000307220 -0.000035666 -0.000178069 13 8 -0.000081612 0.000010676 -0.000068318 14 6 -0.000059064 0.000017288 0.000070512 15 1 0.000002891 0.000001411 0.000007017 16 1 -0.000008649 -0.000001316 0.000006741 17 6 -0.000045992 0.000021131 0.000047588 18 1 -0.000003887 -0.000003453 0.000009185 19 1 -0.000001274 0.000005085 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307220 RMS 0.000079789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035702797 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55388 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55388 2 -0.01986 -14.25068 3 -0.01981 -13.94748 4 -0.01975 -13.64428 5 -0.01970 -13.34108 6 -0.01963 -13.03787 7 -0.01957 -12.73465 8 -0.01949 -12.43144 9 -0.01942 -12.12822 10 -0.01933 -11.82500 11 -0.01924 -11.52179 12 -0.01915 -11.21858 13 -0.01905 -10.91537 14 -0.01894 -10.61216 15 -0.01883 -10.30895 16 -0.01871 -10.00574 17 -0.01858 -9.70253 18 -0.01844 -9.39932 19 -0.01829 -9.09611 20 -0.01812 -8.79289 21 -0.01795 -8.48967 22 -0.01775 -8.18645 23 -0.01755 -7.88322 24 -0.01732 -7.58000 25 -0.01707 -7.27678 26 -0.01680 -6.97356 27 -0.01650 -6.67034 28 -0.01618 -6.36713 29 -0.01582 -6.06393 30 -0.01544 -5.76073 31 -0.01501 -5.45753 32 -0.01455 -5.15433 33 -0.01405 -4.85113 34 -0.01349 -4.54793 35 -0.01289 -4.24472 36 -0.01222 -3.94150 37 -0.01150 -3.63828 38 -0.01071 -3.33505 39 -0.00985 -3.03182 40 -0.00891 -2.72859 41 -0.00791 -2.42536 42 -0.00683 -2.12214 43 -0.00569 -1.81893 44 -0.00451 -1.51573 45 -0.00330 -1.21255 46 -0.00214 -0.90938 47 -0.00109 -0.60624 48 -0.00031 -0.30313 49 0.00000 0.00000 50 -0.00040 0.30319 51 -0.00176 0.60634 52 -0.00421 0.90953 53 -0.00771 1.21274 54 -0.01202 1.51594 55 -0.01677 1.81912 56 -0.02155 2.12225 57 -0.02595 2.42520 58 -0.02968 2.72776 59 -0.03264 3.02987 60 -0.03489 3.33190 61 -0.03653 3.63364 62 -0.03770 3.93483 63 -0.03853 4.23646 64 -0.03913 4.53851 65 -0.03957 4.84039 66 -0.03989 5.14207 67 -0.04011 5.44396 68 -0.04028 5.74627 69 -0.04040 6.04896 70 -0.04048 6.35158 71 -0.04052 6.65053 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199514 -1.643492 1.457651 2 6 0 -1.201205 -1.648215 0.557524 3 6 0 -1.860543 -0.408395 0.110755 4 6 0 -1.343548 0.872683 0.662519 5 6 0 -0.258947 0.786445 1.655836 6 6 0 0.278947 -0.390424 2.029737 7 1 0 0.284914 -2.561413 1.787172 8 1 0 -1.566390 -2.576581 0.116478 9 1 0 0.089373 1.729748 2.077457 10 1 0 1.084341 -0.449480 2.761560 11 16 0 1.778054 0.355760 -1.257487 12 8 0 1.298583 -0.771745 -1.948129 13 8 0 2.799502 0.656659 -0.337373 14 6 0 -1.818958 2.071250 0.284841 15 1 0 -2.609582 2.201224 -0.439259 16 1 0 -1.453700 3.006731 0.681086 17 6 0 -2.884788 -0.464965 -0.756793 18 1 0 -3.413809 0.404409 -1.118584 19 1 0 -3.264180 -1.389730 -1.166644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469537 1.473596 0.000000 4 C 2.876140 2.527095 1.487578 0.000000 5 C 2.438729 2.832262 2.525872 1.473253 0.000000 6 C 1.458213 2.437273 2.874062 2.469253 1.346904 7 H 1.088960 2.134131 3.471146 3.963552 3.394287 8 H 2.130200 1.090754 2.188057 3.499320 3.922878 9 H 3.441854 3.922553 3.498821 2.188578 1.090372 10 H 2.184977 3.393886 3.962424 3.471128 2.134141 11 S 3.908933 4.023204 3.961744 3.701086 3.580826 12 O 3.821462 3.646292 3.788285 4.062079 4.224029 13 O 4.184124 4.703078 4.801164 4.267472 3.652922 14 C 4.218695 3.780263 2.486095 1.343584 2.442128 15 H 4.918183 4.218445 2.770141 2.140509 3.452030 16 H 4.878586 4.663426 3.486242 2.136970 2.703191 17 C 3.674695 2.441713 1.343472 2.485794 3.779134 18 H 4.600280 3.452277 2.141158 2.770846 4.218591 19 H 4.042709 2.701006 2.136578 3.486141 4.661927 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 3.441673 2.493747 0.000000 9 H 2.129165 4.305411 5.013129 0.000000 10 H 1.089822 2.459426 4.306668 2.491384 0.000000 11 S 3.689167 4.473177 4.655289 3.982630 4.157209 12 O 4.124134 4.264143 3.965868 4.891319 4.725561 13 O 3.612864 4.603567 5.451682 3.785198 3.710621 14 C 3.675011 5.305171 4.657732 2.640421 4.573550 15 H 4.599584 6.001484 4.921840 3.720283 5.560264 16 H 4.044945 5.937207 5.612919 2.441641 4.766069 17 C 4.216577 4.573168 2.638124 4.657829 5.304058 18 H 4.917329 5.560582 3.718150 4.923767 6.001499 19 H 4.875368 4.763816 2.436700 5.612634 5.935023 11 12 13 14 15 11 S 0.000000 12 O 1.406466 0.000000 13 O 1.407304 2.624429 0.000000 14 C 4.273193 4.773661 4.870153 0.000000 15 H 4.829760 5.137021 5.626211 1.079953 0.000000 16 H 4.607597 5.363275 4.964859 1.079606 1.800022 17 C 4.760923 4.360503 5.809054 2.941663 2.699098 18 H 5.193949 4.927283 6.267308 2.700279 2.082500 19 H 5.336583 4.670272 6.453188 4.021673 3.721900 16 17 18 19 16 H 0.000000 17 C 4.020968 0.000000 18 H 3.721951 1.080077 0.000000 19 H 5.101061 1.080327 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604239 0.6738021 0.6572279 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939053 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122173 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 0.848653 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846344 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849237 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.568624 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 6.576790 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.374981 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840902 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842379 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.349394 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843013 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 0.841784 Mulliken charges: 1 1 C -0.157364 2 C -0.150292 3 C 0.045844 4 C 0.060947 5 C -0.195165 6 C -0.122173 7 H 0.151347 8 H 0.153656 9 H 0.155764 10 H 0.150763 11 S 1.144542 12 O -0.568624 13 O -0.576790 14 C -0.374981 15 H 0.159098 16 H 0.157621 17 C -0.349394 18 H 0.156987 19 H 0.158216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006017 2 C 0.003363 3 C 0.045844 4 C 0.060947 5 C -0.039401 6 C 0.028590 11 S 1.144542 12 O -0.568624 13 O -0.576790 14 C -0.058263 17 C -0.034192 APT charges: 1 1 C -0.157364 2 C -0.150292 3 C 0.045844 4 C 0.060947 5 C -0.195165 6 C -0.122173 7 H 0.151347 8 H 0.153656 9 H 0.155764 10 H 0.150763 11 S 1.144542 12 O -0.568624 13 O -0.576790 14 C -0.374981 15 H 0.159098 16 H 0.157621 17 C -0.349394 18 H 0.156987 19 H 0.158216 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006017 2 C 0.003363 3 C 0.045844 4 C 0.060947 5 C -0.039401 6 C 0.028590 11 S 1.144542 12 O -0.568624 13 O -0.576790 14 C -0.058263 17 C -0.034192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8419 Z= -0.3464 Tot= 1.3921 N-N= 3.270367230343D+02 E-N=-5.827054752980D+02 KE=-3.416340823998D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.870 4.326 93.110 49.892 11.140 61.116 This type of calculation cannot be archived. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:14:33 2018.