Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7960. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(15,16)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=16/1,23; 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=15,102=16/23(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=15,102=16/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.7786 0.14898 -0.76693 C 1.93588 1.17362 -0.49839 C 0.76277 0.99858 0.35236 C 0.48968 -0.33516 0.8807 C 1.42785 -1.40194 0.54138 C 2.51559 -1.17101 -0.23119 H -0.88658 2.04204 1.30071 H 3.66162 0.2791 -1.38878 H 2.10999 2.17178 -0.90121 C -0.12924 2.02193 0.52466 C -0.67833 -0.6205 1.54627 H 1.2149 -2.39384 0.9389 H 3.21961 -1.9663 -0.47659 H -1.24497 0.12959 2.08547 S -2.06552 -0.27958 -0.28936 O -1.76727 1.13227 -0.44911 H -0.05787 2.94963 -0.03012 H -0.90996 -1.62698 1.8712 O -1.81714 -1.38211 -1.15875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778599 0.148977 -0.766933 2 6 0 1.935883 1.173618 -0.498389 3 6 0 0.762771 0.998576 0.352356 4 6 0 0.489683 -0.335162 0.880704 5 6 0 1.427846 -1.401943 0.541376 6 6 0 2.515589 -1.171010 -0.231194 7 1 0 -0.886578 2.042041 1.300711 8 1 0 3.661618 0.279095 -1.388780 9 1 0 2.109990 2.171782 -0.901212 10 6 0 -0.129242 2.021930 0.524657 11 6 0 -0.678327 -0.620495 1.546266 12 1 0 1.214897 -2.393839 0.938897 13 1 0 3.219605 -1.966301 -0.476588 14 1 0 -1.244973 0.129592 2.085466 15 16 0 -2.065516 -0.279576 -0.289361 16 8 0 -1.767266 1.132269 -0.449111 17 1 0 -0.057868 2.949628 -0.030118 18 1 0 -0.909964 -1.626979 1.871200 19 8 0 -1.817144 -1.382112 -1.158748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457273 1.459657 0.000000 4 C 2.861509 2.503959 1.460338 0.000000 5 C 2.437531 2.823602 2.498108 1.460587 0.000000 6 C 1.448639 2.429966 2.849562 2.457489 1.354023 7 H 4.614365 3.457919 2.169919 2.778776 4.218314 8 H 1.087818 2.138020 3.457242 3.948296 3.397224 9 H 2.134668 1.090372 2.182394 3.476404 3.913808 10 C 3.692113 2.455809 1.368440 2.462868 3.761344 11 C 4.230049 3.772738 2.474586 1.374276 2.460981 12 H 3.438158 3.913101 3.472309 2.183454 1.089600 13 H 2.180181 3.392272 3.938741 3.457648 2.136621 14 H 4.932108 4.228965 2.791028 2.162517 3.445834 15 S 4.886428 4.262236 3.169334 2.810904 3.762102 16 O 4.661841 3.703708 2.657313 3.002596 4.196670 17 H 4.053651 2.710818 2.150893 3.452427 4.633586 18 H 4.870243 4.642967 3.463881 2.146831 2.698968 19 O 4.859898 4.588359 3.821920 3.252218 3.663438 6 7 8 9 10 6 C 0.000000 7 H 4.923938 0.000000 8 H 2.180870 5.570227 0.000000 9 H 3.433321 3.720849 2.495503 0.000000 10 C 4.214417 1.084538 4.590134 2.658894 0.000000 11 C 3.696421 2.681933 5.315908 4.643455 2.885756 12 H 2.134531 4.921802 4.306867 5.003208 4.634363 13 H 1.090112 6.007190 2.463589 4.305262 5.303136 14 H 4.604379 2.098034 6.013931 4.934224 2.694796 15 S 4.667393 3.050923 5.858404 4.880407 3.115881 16 O 4.867795 2.159901 5.575273 4.039566 2.103056 17 H 4.862383 1.811513 4.776221 2.462409 1.083279 18 H 4.045044 3.713181 5.929583 5.589005 3.967019 19 O 4.435932 4.317374 5.729691 5.302723 4.155763 11 12 13 14 15 11 C 0.000000 12 H 2.664197 0.000000 13 H 4.593148 2.491032 0.000000 14 H 1.083723 3.705845 5.557818 0.000000 15 S 2.325950 4.091434 5.550910 2.545685 0.000000 16 O 2.870453 4.822168 5.871182 2.775289 1.451819 17 H 3.951675 5.577774 5.925160 3.719881 3.811249 18 H 1.082704 2.443828 4.762414 1.801023 2.796215 19 O 3.032172 3.823216 5.116196 3.624576 1.425871 16 17 18 19 16 O 0.000000 17 H 2.529899 0.000000 18 H 3.705706 5.028559 0.000000 19 O 2.613079 4.809660 3.172305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574952 0.8107463 0.6888672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615228534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825146101E-02 A.U. after 22 cycles NFock= 21 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243011 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058304 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856480 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101541 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529603 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838216 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826675 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808475 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645442 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852579 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826410 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621889 Mulliken charges: 1 1 C -0.209044 2 C -0.079294 3 C -0.141870 4 C 0.191543 5 C -0.243011 6 C -0.058304 7 H 0.151139 8 H 0.153602 9 H 0.143520 10 C -0.101541 11 C -0.529603 12 H 0.161784 13 H 0.142548 14 H 0.173325 15 S 1.191525 16 O -0.645442 17 H 0.147421 18 H 0.173590 19 O -0.621889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055442 2 C 0.064226 3 C -0.141870 4 C 0.191543 5 C -0.081227 6 C 0.084244 10 C 0.197018 11 C -0.182687 15 S 1.191525 16 O -0.645442 19 O -0.621889 APT charges: 1 1 C -0.209044 2 C -0.079294 3 C -0.141870 4 C 0.191543 5 C -0.243011 6 C -0.058304 7 H 0.151139 8 H 0.153602 9 H 0.143520 10 C -0.101541 11 C -0.529603 12 H 0.161784 13 H 0.142548 14 H 0.173325 15 S 1.191525 16 O -0.645442 17 H 0.147421 18 H 0.173590 19 O -0.621889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055442 2 C 0.064226 3 C -0.141870 4 C 0.191543 5 C -0.081227 6 C 0.084244 10 C 0.197018 11 C -0.182687 15 S 1.191525 16 O -0.645442 19 O -0.621889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3976 Z= 2.4956 Tot= 2.8930 N-N= 3.410615228534D+02 E-N=-6.107032365811D+02 KE=-3.438850283918D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.470 -5.276 124.269 -19.029 1.582 50.908 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000680 0.000000698 0.000000149 2 6 0.000000773 -0.000000446 -0.000000727 3 6 -0.000001733 0.000002289 0.000001660 4 6 -0.000002041 -0.000000429 0.000001410 5 6 0.000001213 -0.000000119 -0.000000966 6 6 -0.000000760 -0.000000089 0.000000576 7 1 -0.000000464 -0.000000571 -0.000001040 8 1 0.000000104 0.000000020 -0.000000041 9 1 0.000000013 -0.000000070 0.000000048 10 6 0.000003721 -0.000000452 -0.000000256 11 6 0.000002356 0.000000118 0.000000333 12 1 -0.000000071 -0.000000284 0.000000111 13 1 0.000000160 -0.000000186 -0.000000068 14 1 -0.000000112 0.000000098 -0.000000136 15 16 -0.000000069 0.000000562 -0.000002043 16 8 -0.000002447 -0.000000962 0.000000855 17 1 0.000000152 -0.000000265 -0.000000101 18 1 -0.000000042 -0.000000160 0.000000040 19 8 -0.000000072 0.000000245 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001000 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: 15 16 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819892 0.158105 -0.745893 2 6 0 1.974699 1.182648 -0.477663 3 6 0 0.802576 1.003941 0.369977 4 6 0 0.531100 -0.325679 0.897342 5 6 0 1.468672 -1.391590 0.562234 6 6 0 2.557579 -1.160429 -0.210935 7 1 0 -0.842511 2.051447 1.328337 8 1 0 3.703212 0.290325 -1.366750 9 1 0 2.148843 2.180894 -0.880100 10 6 0 -0.104667 2.022330 0.532925 11 6 0 -0.648350 -0.611587 1.552468 12 1 0 1.256420 -2.383508 0.959858 13 1 0 3.261324 -1.956342 -0.455314 14 1 0 -1.201836 0.136705 2.108458 15 16 0 -2.019378 -0.269549 -0.262559 16 8 0 -1.709899 1.146747 -0.421438 17 1 0 -0.039583 2.945310 -0.031200 18 1 0 -0.876574 -1.618865 1.878128 19 8 0 -1.773808 -1.370172 -1.137809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354986 0.000000 3 C 2.455640 1.457499 0.000000 4 C 2.858817 2.499933 1.455919 0.000000 5 C 2.436913 2.822082 2.493835 1.458597 0.000000 6 C 1.446900 2.429178 2.846400 2.455953 1.355339 7 H 4.615232 3.457328 2.173024 2.779081 4.216988 8 H 1.087750 2.138802 3.455309 3.945614 3.397497 9 H 2.135414 1.090311 2.181822 3.472650 3.912237 10 C 3.696451 2.459698 1.373593 2.459704 3.759136 11 C 4.231264 3.771087 2.472530 1.379144 2.463890 12 H 3.437125 3.911504 3.468248 2.182810 1.089522 13 H 2.179491 3.392515 3.935711 3.455845 2.137276 14 H 4.931741 4.227575 2.791430 2.164178 3.443561 15 S 4.882113 4.255325 3.159952 2.802402 3.755763 16 O 4.647762 3.685202 2.638041 2.988192 4.184983 17 H 4.056586 2.713602 2.153854 3.447787 4.629870 18 H 4.868980 4.639826 3.460227 2.148445 2.698779 19 O 4.857088 4.583010 3.814129 3.247369 3.661186 6 7 8 9 10 6 C 0.000000 7 H 4.924035 0.000000 8 H 2.180154 5.570336 0.000000 9 H 3.432097 3.720504 2.495424 0.000000 10 C 4.215547 1.085330 4.594404 2.664600 0.000000 11 C 3.699838 2.679494 5.317083 4.641081 2.876209 12 H 2.135344 4.920378 4.306888 5.001563 4.631008 13 H 1.090163 6.007100 2.464446 4.305203 5.304370 14 H 4.603840 2.098557 6.013332 4.933279 2.691034 15 S 4.663139 3.050079 5.854975 4.874432 3.090569 16 O 4.855794 2.152338 5.561371 4.021160 2.062578 17 H 4.861547 1.814394 4.779241 2.468637 1.083681 18 H 4.045708 3.711418 5.928632 5.585619 3.957740 19 O 4.434410 4.319336 5.727775 5.297515 4.133576 11 12 13 14 15 11 C 0.000000 12 H 2.668153 0.000000 13 H 4.596206 2.490948 0.000000 14 H 1.084165 3.703212 5.556399 0.000000 15 S 2.300223 4.085827 5.546912 2.540696 0.000000 16 O 2.848672 4.813494 5.860321 2.771044 1.458393 17 H 3.940827 5.572981 5.924698 3.717153 3.782648 18 H 1.082935 2.444905 4.762462 1.800242 2.776544 19 O 3.013253 3.822216 5.114875 3.624373 1.427494 16 17 18 19 16 O 0.000000 17 H 2.485372 0.000000 18 H 3.692024 5.017746 0.000000 19 O 2.617661 4.780742 3.156383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663097 0.8141111 0.6909710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273243672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.078136 0.017441 0.037563 Rot= 1.000000 0.000027 0.000017 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557879770201E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025470 -0.000189503 0.000126362 2 6 -0.000406660 0.000042989 0.000198201 3 6 0.000157123 -0.000769985 -0.000284073 4 6 0.000348863 0.000146689 -0.000561575 5 6 -0.000199674 0.000172332 0.000188605 6 6 0.000146560 0.000235510 -0.000061011 7 1 0.000186897 0.000063227 0.000005740 8 1 -0.000003173 0.000014437 0.000013753 9 1 -0.000022950 -0.000003820 0.000007275 10 6 -0.002400914 -0.000869295 -0.001280353 11 6 -0.001595042 0.000013281 -0.001415933 12 1 -0.000002070 0.000007952 0.000005091 13 1 -0.000001452 0.000005356 0.000007555 14 1 0.000096941 -0.000089085 0.000043106 15 16 0.001200199 -0.000225807 0.001937617 16 8 0.002406396 0.001273311 0.001136734 17 1 -0.000156704 -0.000120220 -0.000119243 18 1 -0.000040631 -0.000008679 -0.000072728 19 8 0.000260821 0.000301310 0.000124879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406396 RMS 0.000707780 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 = 0.000003056 at pt 43 Maximum DWI gradient std dev = 0.071916946 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819854 0.157482 -0.744906 2 6 0 1.972220 1.182454 -0.476400 3 6 0 0.801760 0.999532 0.367810 4 6 0 0.531922 -0.325099 0.893792 5 6 0 1.467919 -1.390307 0.563270 6 6 0 2.558231 -1.159070 -0.210984 7 1 0 -0.837501 2.053428 1.337620 8 1 0 3.703058 0.291986 -1.365318 9 1 0 2.146603 2.180602 -0.878762 10 6 0 -0.122655 2.013183 0.521173 11 6 0 -0.660057 -0.611381 1.539063 12 1 0 1.256199 -2.382367 0.960566 13 1 0 3.261163 -1.956025 -0.454540 14 1 0 -1.198086 0.134482 2.113675 15 16 0 -2.015281 -0.269372 -0.256165 16 8 0 -1.694266 1.153364 -0.413558 17 1 0 -0.060330 2.932610 -0.049806 18 1 0 -0.882743 -1.619270 1.867520 19 8 0 -1.772073 -1.368268 -1.137078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356888 0.000000 3 C 2.453546 1.454692 0.000000 4 C 2.855319 2.494915 1.450558 0.000000 5 C 2.436124 2.820343 2.488635 1.456023 0.000000 6 C 1.444586 2.428289 2.842491 2.453969 1.357100 7 H 4.616034 3.455980 2.176788 2.780233 4.215910 8 H 1.087682 2.139837 3.452808 3.942140 3.397853 9 H 2.136398 1.090231 2.181163 3.468095 3.910430 10 C 3.702018 2.464501 1.380417 2.456600 3.757053 11 C 4.232900 3.769459 2.470584 1.385332 2.467221 12 H 3.435765 3.909668 3.463397 2.182060 1.089427 13 H 2.178526 3.392919 3.931951 3.453501 2.138153 14 H 4.931111 4.225823 2.792085 2.166162 3.440395 15 S 4.878483 4.249290 3.152012 2.795309 3.749753 16 O 4.634528 3.667140 2.619989 2.975051 4.174191 17 H 4.059551 2.715932 2.157404 3.442936 4.625907 18 H 4.867323 4.636208 3.456125 2.150418 2.697981 19 O 4.854637 4.578472 3.807333 3.243614 3.659129 6 7 8 9 10 6 C 0.000000 7 H 4.924359 0.000000 8 H 2.179146 5.570029 0.000000 9 H 3.430564 3.719328 2.495227 0.000000 10 C 4.217391 1.085915 4.599722 2.671587 0.000000 11 C 3.704052 2.678297 5.318672 4.638792 2.865875 12 H 2.136415 4.919556 4.306857 4.999663 4.627653 13 H 1.090216 6.007212 2.465429 4.305100 5.306303 14 H 4.602959 2.101104 6.012438 4.932366 2.687403 15 S 4.659465 3.053313 5.851900 4.869423 3.065347 16 O 4.844803 2.147274 5.547875 4.002987 2.020637 17 H 4.860523 1.817115 4.781898 2.474517 1.084088 18 H 4.046265 3.711004 5.927369 5.581937 3.947797 19 O 4.433164 4.324993 5.725871 5.293130 4.111520 11 12 13 14 15 11 C 0.000000 12 H 2.672656 0.000000 13 H 4.599835 2.490818 0.000000 14 H 1.084420 3.699690 5.554354 0.000000 15 S 2.275181 4.080167 5.543014 2.539104 0.000000 16 O 2.827833 4.805710 5.850321 2.769697 1.466970 17 H 3.929892 5.568041 5.924092 3.715462 3.757274 18 H 1.083195 2.445395 4.762071 1.798799 2.759511 19 O 2.995195 3.820856 5.113197 3.626998 1.429241 16 17 18 19 16 O 0.000000 17 H 2.442904 0.000000 18 H 3.680948 5.007206 0.000000 19 O 2.624531 4.754974 3.143488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745672 0.8172221 0.6928658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7607868502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000220 -0.000118 -0.000108 Rot= 1.000000 0.000021 0.000001 -0.000034 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) = -0.620144578210E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044508 -0.000357225 0.000291692 2 6 -0.000831684 0.000042430 0.000467179 3 6 0.000142274 -0.001572040 -0.000674351 4 6 0.000604704 0.000239643 -0.001196099 5 6 -0.000358051 0.000407535 0.000396170 6 6 0.000291655 0.000484073 -0.000110842 7 1 0.000305750 0.000101181 0.000106347 8 1 -0.000005701 0.000036241 0.000029613 9 1 -0.000051603 -0.000007607 0.000027358 10 6 -0.005642182 -0.002417446 -0.003247329 11 6 -0.003634664 0.000087434 -0.003609546 12 1 -0.000005724 0.000023716 0.000013637 13 1 -0.000006900 0.000008680 0.000014752 14 1 0.000170436 -0.000134872 0.000109399 15 16 0.002923259 -0.000323498 0.004737646 16 8 0.005967187 0.002993863 0.002950637 17 1 -0.000435362 -0.000272350 -0.000373649 18 1 -0.000121038 -0.000008329 -0.000213337 19 8 0.000643136 0.000668571 0.000280723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967187 RMS 0.001712371 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 = 0.000004383 at pt 68 Maximum DWI gradient std dev = 0.039825111 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53130 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819922 0.156553 -0.743936 2 6 0 1.969789 1.182368 -0.474875 3 6 0 0.801540 0.994814 0.365655 4 6 0 0.533356 -0.324394 0.890079 5 6 0 1.467074 -1.388933 0.564432 6 6 0 2.559029 -1.157611 -0.211220 7 1 0 -0.830768 2.056787 1.347548 8 1 0 3.702771 0.293500 -1.364216 9 1 0 2.144550 2.180256 -0.877470 10 6 0 -0.141273 2.004125 0.509476 11 6 0 -0.671857 -0.610981 1.526118 12 1 0 1.255892 -2.381250 0.961090 13 1 0 3.260828 -1.955862 -0.454021 14 1 0 -1.193119 0.131995 2.120042 15 16 0 -2.011539 -0.269604 -0.250031 16 8 0 -1.678770 1.161005 -0.405713 17 1 0 -0.079056 2.921021 -0.066528 18 1 0 -0.887750 -1.619390 1.858434 19 8 0 -1.770385 -1.366774 -1.136477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359197 0.000000 3 C 2.451070 1.451369 0.000000 4 C 2.851263 2.489331 1.444733 0.000000 5 C 2.435272 2.818594 2.482882 1.452970 0.000000 6 C 1.441831 2.427390 2.838043 2.451625 1.359232 7 H 4.616571 3.453831 2.180901 2.782109 4.215013 8 H 1.087623 2.141084 3.449846 3.938125 3.398324 9 H 2.137600 1.090140 2.180438 3.463156 3.908602 10 C 3.708536 2.469983 1.388628 2.453972 3.755349 11 C 4.234946 3.768072 2.469038 1.392557 2.470845 12 H 3.434202 3.907814 3.458148 2.181228 1.089324 13 H 2.177325 3.393480 3.927653 3.450710 2.139207 14 H 4.930261 4.223845 2.793026 2.168367 3.436536 15 S 4.875302 4.243790 3.145034 2.789148 3.743928 16 O 4.621855 3.649277 2.602799 2.962935 4.164096 17 H 4.062665 2.717983 2.161598 3.438439 4.622158 18 H 4.865504 4.632462 3.451978 2.152735 2.696804 19 O 4.852374 4.574358 3.801092 3.240480 3.657148 6 7 8 9 10 6 C 0.000000 7 H 4.924717 0.000000 8 H 2.177904 5.569185 0.000000 9 H 3.428854 3.717320 2.494960 0.000000 10 C 4.219906 1.086527 4.605826 2.679483 0.000000 11 C 3.708878 2.678456 5.320666 4.636851 2.855496 12 H 2.137702 4.919316 4.306802 4.997735 4.624665 13 H 1.090265 6.007342 2.466454 4.304981 5.308871 14 H 4.601792 2.105438 6.011313 4.931581 2.684245 15 S 4.656196 3.059179 5.849089 4.865036 3.040492 16 O 4.834537 2.143702 5.534643 3.984872 1.977958 17 H 4.859596 1.819776 4.784358 2.480078 1.084598 18 H 4.046850 3.711944 5.926002 5.578291 3.937864 19 O 4.432119 4.332902 5.723968 5.289162 4.089759 11 12 13 14 15 11 C 0.000000 12 H 2.677559 0.000000 13 H 4.603875 2.490635 0.000000 14 H 1.084654 3.695569 5.551810 0.000000 15 S 2.250776 4.074551 5.539218 2.539357 0.000000 16 O 2.808163 4.798745 5.840960 2.770226 1.477029 17 H 3.919563 5.563467 5.923594 3.714955 3.734737 18 H 1.083481 2.445579 4.761445 1.796952 2.744166 19 O 2.977818 3.819333 5.111348 3.631042 1.430987 16 17 18 19 16 O 0.000000 17 H 2.402455 0.000000 18 H 3.671875 4.997479 0.000000 19 O 2.632883 4.731868 3.132468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822859 0.8201513 0.6945969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0682454707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000158 -0.000094 -0.000061 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745990943244E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-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 0.000096245 -0.000663266 0.000510495 2 6 -0.001368273 0.000057825 0.000914967 3 6 0.000246839 -0.002676157 -0.001196064 4 6 0.001078832 0.000370293 -0.002070287 5 6 -0.000575845 0.000758339 0.000705090 6 6 0.000528208 0.000840604 -0.000224080 7 1 0.000486747 0.000188899 0.000278056 8 1 -0.000013992 0.000062183 0.000040304 9 1 -0.000086971 -0.000015565 0.000053399 10 6 -0.010205409 -0.004568135 -0.005959513 11 6 -0.006361603 0.000262770 -0.006492438 12 1 -0.000013909 0.000044998 0.000019396 13 1 -0.000019370 0.000008005 0.000017443 14 1 0.000292483 -0.000189341 0.000242545 15 16 0.004942936 -0.000773510 0.008337271 16 8 0.010773660 0.005798168 0.005427298 17 1 -0.000758630 -0.000467689 -0.000660705 18 1 -0.000196468 -0.000001964 -0.000363580 19 8 0.001154522 0.000963542 0.000420402 ------------------------------------------------------------------- Cartesian Forces: Max 0.010773660 RMS 0.003081934 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 = 0.000004737 at pt 68 Maximum DWI gradient std dev = 0.017441732 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79696 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820085 0.155351 -0.742977 2 6 0 1.967396 1.182404 -0.473123 3 6 0 0.801835 0.989916 0.363456 4 6 0 0.535292 -0.323691 0.886260 5 6 0 1.466142 -1.387501 0.565709 6 6 0 2.559974 -1.156068 -0.211616 7 1 0 -0.822618 2.061261 1.357581 8 1 0 3.702366 0.294889 -1.363416 9 1 0 2.142665 2.179880 -0.876244 10 6 0 -0.160417 1.995167 0.497840 11 6 0 -0.683648 -0.610450 1.513670 12 1 0 1.255545 -2.380192 0.961453 13 1 0 3.260352 -1.955830 -0.453717 14 1 0 -1.187280 0.129270 2.127056 15 16 0 -2.008127 -0.270191 -0.244138 16 8 0 -1.663404 1.169537 -0.397910 17 1 0 -0.095968 2.910508 -0.081527 18 1 0 -0.891887 -1.619323 1.850528 19 8 0 -1.768732 -1.365606 -1.135970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361887 0.000000 3 C 2.448269 1.447566 0.000000 4 C 2.846782 2.483377 1.438726 0.000000 5 C 2.434382 2.816884 2.476756 1.449457 0.000000 6 C 1.438688 2.426516 2.833197 2.448983 1.361714 7 H 4.616721 3.450803 2.185157 2.784611 4.214195 8 H 1.087583 2.142528 3.446481 3.933706 3.398921 9 H 2.139012 1.090039 2.179608 3.458024 3.906804 10 C 3.715904 2.476074 1.398041 2.451935 3.754031 11 C 4.237340 3.766922 2.467960 1.400603 2.474678 12 H 3.432469 3.905998 3.452692 2.180279 1.089219 13 H 2.175912 3.394204 3.922944 3.447515 2.140424 14 H 4.929173 4.221611 2.794204 2.170715 3.432062 15 S 4.872531 4.238779 3.138938 2.783818 3.738285 16 O 4.609697 3.631601 2.586377 2.951793 4.154643 17 H 4.065928 2.719773 2.166272 3.434406 4.618656 18 H 4.863586 4.628663 3.447928 2.155300 2.695330 19 O 4.850257 4.570599 3.795337 3.237828 3.655215 6 7 8 9 10 6 C 0.000000 7 H 4.924988 0.000000 8 H 2.176460 5.567708 0.000000 9 H 3.427014 3.714424 2.494634 0.000000 10 C 4.223049 1.087213 4.612626 2.688199 0.000000 11 C 3.714215 2.679873 5.323005 4.635264 2.845158 12 H 2.139183 4.919571 4.306739 4.995834 4.622083 13 H 1.090303 6.007367 2.467522 4.304863 5.312015 14 H 4.600369 2.111317 6.009948 4.930856 2.681486 15 S 4.653319 3.067019 5.846523 4.861222 3.016026 16 O 4.824941 2.140991 5.521657 3.966831 1.934684 17 H 4.858805 1.822162 4.786653 2.485331 1.085205 18 H 4.047516 3.714094 5.924594 5.574741 3.928022 19 O 4.431256 4.342390 5.722053 5.285542 4.068269 11 12 13 14 15 11 C 0.000000 12 H 2.682797 0.000000 13 H 4.608230 2.490389 0.000000 14 H 1.084930 3.690992 5.548825 0.000000 15 S 2.227086 4.069043 5.535537 2.540850 0.000000 16 O 2.789698 4.792568 5.832186 2.772058 1.488388 17 H 3.909881 5.559308 5.923230 3.715386 3.714787 18 H 1.083818 2.445576 4.760658 1.794799 2.730160 19 O 2.961125 3.817699 5.109356 3.635943 1.432692 16 17 18 19 16 O 0.000000 17 H 2.363881 0.000000 18 H 3.664485 4.988557 0.000000 19 O 2.642494 4.711172 3.122884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894858 0.8229113 0.6961725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3530027912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954335128290E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.92D-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 0.000189151 -0.001134492 0.000785407 2 6 -0.002006686 0.000126335 0.001543913 3 6 0.000519312 -0.004029088 -0.001888643 4 6 0.001799113 0.000460784 -0.003164703 5 6 -0.000865430 0.001199872 0.001128907 6 6 0.000877253 0.001312103 -0.000409585 7 1 0.000749184 0.000339415 0.000496454 8 1 -0.000029022 0.000091043 0.000043625 9 1 -0.000126782 -0.000026880 0.000081036 10 6 -0.016033117 -0.007226177 -0.009330461 11 6 -0.009679825 0.000504531 -0.009871347 12 1 -0.000024312 0.000068180 0.000020651 13 1 -0.000039203 0.000002969 0.000014812 14 1 0.000464453 -0.000261876 0.000429087 15 16 0.007089843 -0.001730330 0.012587880 16 8 0.016685188 0.009807515 0.008455102 17 1 -0.001090510 -0.000676353 -0.000949260 18 1 -0.000262952 0.000007543 -0.000513258 19 8 0.001784340 0.001164908 0.000540383 ------------------------------------------------------------------- Cartesian Forces: Max 0.016685188 RMS 0.004780605 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 = 0.000003865 at pt 69 Maximum DWI gradient std dev = 0.009336486 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06265 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820322 0.153940 -0.742016 2 6 0 1.965041 1.182559 -0.471194 3 6 0 0.802490 0.985016 0.361153 4 6 0 0.537547 -0.323133 0.882405 5 6 0 1.465141 -1.386045 0.567084 6 6 0 2.561048 -1.154465 -0.212125 7 1 0 -0.813314 2.066613 1.367252 8 1 0 3.701862 0.296186 -1.362871 9 1 0 2.140910 2.179491 -0.875105 10 6 0 -0.179960 1.986259 0.486243 11 6 0 -0.695322 -0.609850 1.501681 12 1 0 1.255202 -2.379221 0.961684 13 1 0 3.259764 -1.955900 -0.453577 14 1 0 -1.180907 0.126319 2.134263 15 16 0 -2.004994 -0.271074 -0.238432 16 8 0 -1.648130 1.178839 -0.390156 17 1 0 -0.111304 2.900949 -0.095005 18 1 0 -0.895446 -1.619172 1.843420 19 8 0 -1.767093 -1.364679 -1.135530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364884 0.000000 3 C 2.445264 1.443381 0.000000 4 C 2.842077 2.477312 1.432883 0.000000 5 C 2.433477 2.815252 2.470515 1.445558 0.000000 6 C 1.435246 2.425700 2.828171 2.446153 1.364481 7 H 4.616345 3.446838 2.189271 2.787614 4.213368 8 H 1.087569 2.144129 3.442833 3.929084 3.399639 9 H 2.140600 1.089929 2.178639 3.452932 3.905075 10 C 3.723938 2.482670 1.408313 2.450522 3.753043 11 C 4.239965 3.765965 2.467355 1.409140 2.478619 12 H 3.430612 3.904266 3.447271 2.179177 1.089120 13 H 2.174334 3.395076 3.918031 3.444015 2.141765 14 H 4.927837 4.219128 2.795558 2.173072 3.427078 15 S 4.870104 4.234195 3.133565 2.779119 3.732808 16 O 4.597966 3.614082 2.570520 2.941517 4.145769 17 H 4.069289 2.721322 2.171151 3.430895 4.615393 18 H 4.861619 4.624881 3.444111 2.157947 2.693651 19 O 4.848241 4.567121 3.789972 3.235467 3.653313 6 7 8 9 10 6 C 0.000000 7 H 4.925047 0.000000 8 H 2.174870 5.565500 0.000000 9 H 3.425101 3.710572 2.494258 0.000000 10 C 4.226700 1.088012 4.619969 2.697600 0.000000 11 C 3.719904 2.682433 5.325578 4.633977 2.834871 12 H 2.140815 4.920232 4.306681 4.994009 4.619865 13 H 1.090322 6.007162 2.468634 4.304762 5.315599 14 H 4.598714 2.118530 6.008347 4.930139 2.679037 15 S 4.650786 3.076215 5.844172 4.857894 2.991898 16 O 4.815931 2.138584 5.508872 3.948836 1.890906 17 H 4.858144 1.824042 4.788790 2.490286 1.085919 18 H 4.048280 3.717323 5.923186 5.571326 3.918288 19 O 4.430539 4.352859 5.720107 5.282182 4.046966 11 12 13 14 15 11 C 0.000000 12 H 2.688274 0.000000 13 H 4.612764 2.490067 0.000000 14 H 1.085310 3.686096 5.545459 0.000000 15 S 2.204087 4.063673 5.531962 2.542975 0.000000 16 O 2.772417 4.787129 5.823920 2.774669 1.500873 17 H 3.900793 5.555549 5.922977 3.716484 3.697074 18 H 1.084236 2.445490 4.759764 1.792433 2.717088 19 O 2.945054 3.816002 5.107240 3.641187 1.434348 16 17 18 19 16 O 0.000000 17 H 2.326931 0.000000 18 H 3.658451 4.980347 0.000000 19 O 2.653153 4.692538 3.114270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962179 0.8255309 0.6976115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6200075365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125912172358E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314868 -0.001713956 0.001101469 2 6 -0.002681563 0.000264761 0.002290471 3 6 0.000877556 -0.005394410 -0.002759072 4 6 0.002620764 0.000382210 -0.004346413 5 6 -0.001196151 0.001666668 0.001633498 6 6 0.001316430 0.001845259 -0.000635705 7 1 0.001067638 0.000534267 0.000704192 8 1 -0.000049823 0.000121289 0.000039671 9 1 -0.000166799 -0.000038760 0.000106495 10 6 -0.022583467 -0.010186746 -0.013069451 11 6 -0.013209551 0.000757438 -0.013400938 12 1 -0.000032344 0.000088198 0.000017994 13 1 -0.000063812 -0.000006106 0.000007840 14 1 0.000655828 -0.000349748 0.000620764 15 16 0.009174652 -0.003108748 0.017151319 16 8 0.023189090 0.014686502 0.011754775 17 1 -0.001397440 -0.000872158 -0.001208652 18 1 -0.000328432 0.000014912 -0.000664469 19 8 0.002492556 0.001309127 0.000656211 ------------------------------------------------------------------- Cartesian Forces: Max 0.023189090 RMS 0.006658894 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 = 0.000001579 at pt 71 Maximum DWI gradient std dev = 0.005952084 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32835 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820612 0.152400 -0.741042 2 6 0 1.962738 1.182823 -0.469144 3 6 0 0.803303 0.980301 0.358689 4 6 0 0.539903 -0.322849 0.878586 5 6 0 1.464111 -1.384601 0.568532 6 6 0 2.562226 -1.152837 -0.212694 7 1 0 -0.803167 2.072571 1.376128 8 1 0 3.701275 0.297432 -1.362521 9 1 0 2.139253 2.179110 -0.874048 10 6 0 -0.199769 1.977298 0.474641 11 6 0 -0.706782 -0.609226 1.490051 12 1 0 1.254906 -2.378355 0.961823 13 1 0 3.259098 -1.956047 -0.453551 14 1 0 -1.174352 0.123172 2.141220 15 16 0 -2.002070 -0.272180 -0.232834 16 8 0 -1.632897 1.188770 -0.382438 17 1 0 -0.125370 2.892148 -0.107224 18 1 0 -0.898742 -1.619023 1.836700 19 8 0 -1.765446 -1.363898 -1.135126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368082 0.000000 3 C 2.442205 1.438963 0.000000 4 C 2.837374 2.471413 1.427540 0.000000 5 C 2.432581 2.813729 2.464440 1.441393 0.000000 6 C 1.431628 2.424967 2.823220 2.443269 1.367438 7 H 4.615327 3.441934 2.192939 2.790953 4.212457 8 H 1.087584 2.145822 3.439058 3.924485 3.400457 9 H 2.142311 1.089813 2.177510 3.448107 3.903446 10 C 3.732404 2.489650 1.419014 2.449685 3.752289 11 C 4.242683 3.765133 2.467171 1.417789 2.482575 12 H 3.428688 3.902651 3.442133 2.177903 1.089032 13 H 2.172663 3.396071 3.913157 3.440341 2.143171 14 H 4.926259 4.216419 2.796999 2.175281 3.421727 15 S 4.867936 4.229962 3.128694 2.774788 3.727476 16 O 4.586546 3.596686 2.554956 2.931934 4.137396 17 H 4.072684 2.722677 2.175930 3.427917 4.612340 18 H 4.859659 4.621182 3.440633 2.160497 2.691891 19 O 4.846276 4.563845 3.784867 3.233180 3.651426 6 7 8 9 10 6 C 0.000000 7 H 4.924783 0.000000 8 H 2.173204 5.562492 0.000000 9 H 3.423181 3.705736 2.493840 0.000000 10 C 4.230696 1.088966 4.627663 2.707529 0.000000 11 C 3.725758 2.685945 5.328243 4.632893 2.824575 12 H 2.142538 4.921184 4.306638 4.992292 4.617914 13 H 1.090315 6.006619 2.469800 4.304694 5.319445 14 H 4.596860 2.126805 6.006522 4.929371 2.676767 15 S 4.648522 3.086096 5.841986 4.854949 2.967989 16 O 4.807390 2.135910 5.496221 3.930849 1.846677 17 H 4.857592 1.825227 4.790776 2.494986 1.086763 18 H 4.049153 3.721441 5.921822 5.568068 3.908617 19 O 4.429918 4.363679 5.718109 5.278991 4.025702 11 12 13 14 15 11 C 0.000000 12 H 2.693894 0.000000 13 H 4.617328 2.489661 0.000000 14 H 1.085840 3.681020 5.541792 0.000000 15 S 2.181675 4.058457 5.528472 2.545104 0.000000 16 O 2.756210 4.782345 5.816060 2.777519 1.514281 17 H 3.892165 5.552137 5.922800 3.717942 3.681135 18 H 1.084760 2.445443 4.758830 1.789954 2.704495 19 O 2.929480 3.814295 5.105019 3.646260 1.435956 16 17 18 19 16 O 0.000000 17 H 2.291262 0.000000 18 H 3.653390 4.972687 0.000000 19 O 2.664625 4.675507 3.106125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025799 0.8280500 0.6989416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8759577721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166355223006E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449155 -0.002273000 0.001429423 2 6 -0.003284242 0.000459252 0.003037334 3 6 0.001124839 -0.006454132 -0.003757597 4 6 0.003277759 0.000036643 -0.005420807 5 6 -0.001495864 0.002067255 0.002143524 6 6 0.001780404 0.002342196 -0.000837660 7 1 0.001388353 0.000733354 0.000834546 8 1 -0.000073570 0.000151144 0.000031218 9 1 -0.000201853 -0.000047490 0.000127368 10 6 -0.028951584 -0.013175130 -0.016739490 11 6 -0.016415596 0.000963725 -0.016687397 12 1 -0.000032956 0.000100385 0.000013900 13 1 -0.000088435 -0.000017674 -0.000000917 14 1 0.000821833 -0.000443167 0.000758254 15 16 0.011035193 -0.004639127 0.021597598 16 8 0.029498286 0.019751652 0.014920357 17 1 -0.001647610 -0.001034170 -0.001413143 18 1 -0.000403516 0.000015594 -0.000822006 19 8 0.003219403 0.001462693 0.000785492 ------------------------------------------------------------------- Cartesian Forces: Max 0.029498286 RMS 0.008484486 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 = 0.000003291 at pt 27 Maximum DWI gradient std dev = 0.004627334 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59407 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820933 0.150815 -0.740042 2 6 0 1.960508 1.183180 -0.467020 3 6 0 0.804070 0.975913 0.356023 4 6 0 0.542154 -0.322919 0.874851 5 6 0 1.463092 -1.383206 0.570026 6 6 0 2.563478 -1.151222 -0.213270 7 1 0 -0.792498 2.078863 1.383859 8 1 0 3.700624 0.298664 -1.362306 9 1 0 2.137671 2.178760 -0.873051 10 6 0 -0.219712 1.968174 0.462983 11 6 0 -0.717964 -0.608614 1.478652 12 1 0 1.254700 -2.377601 0.961912 13 1 0 3.258384 -1.956250 -0.453594 14 1 0 -1.167920 0.119857 2.147562 15 16 0 -1.999279 -0.273440 -0.227263 16 8 0 -1.617663 1.199188 -0.374744 17 1 0 -0.138437 2.883913 -0.118451 18 1 0 -0.902054 -1.618937 1.830007 19 8 0 -1.763764 -1.363169 -1.134726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371368 0.000000 3 C 2.439238 1.434472 0.000000 4 C 2.832868 2.465904 1.422935 0.000000 5 C 2.431713 2.812334 2.458770 1.437100 0.000000 6 C 1.427961 2.424334 2.818566 2.440460 1.370481 7 H 4.613589 3.436138 2.195899 2.794448 4.211405 8 H 1.087625 2.147536 3.435310 3.920099 3.401344 9 H 2.144085 1.089692 2.176226 3.443724 3.901939 10 C 3.741067 2.496894 1.429738 2.449322 3.751671 11 C 4.245366 3.764357 2.467308 1.426217 2.486484 12 H 3.426751 3.901176 3.437473 2.176470 1.088956 13 H 2.170977 3.397158 3.908544 3.436632 2.144586 14 H 4.924445 4.213520 2.798425 2.177199 3.416145 15 S 4.865940 4.226007 3.124078 2.770557 3.722266 16 O 4.575332 3.579396 2.539421 2.922859 4.129455 17 H 4.076036 2.723888 2.180347 3.425438 4.609469 18 H 4.857757 4.617624 3.437547 2.162804 2.690174 19 O 4.844313 4.560694 3.779868 3.230755 3.649545 6 7 8 9 10 6 C 0.000000 7 H 4.924108 0.000000 8 H 2.171533 5.558658 0.000000 9 H 3.421317 3.699934 2.493383 0.000000 10 C 4.234867 1.090114 4.635513 2.717828 0.000000 11 C 3.731607 2.690180 5.330865 4.631913 2.814191 12 H 2.144285 4.922309 4.306615 4.990707 4.616121 13 H 1.090284 6.005665 2.471026 4.304678 5.323379 14 H 4.594834 2.135857 6.004487 4.928500 2.674542 15 S 4.646445 3.096023 5.839908 4.852285 2.944168 16 O 4.799213 2.132465 5.483648 3.912850 1.802052 17 H 4.857124 1.825606 4.792607 2.499465 1.087773 18 H 4.050142 3.726227 5.920532 5.564975 3.898936 19 O 4.429337 4.374266 5.716032 5.275882 4.004325 11 12 13 14 15 11 C 0.000000 12 H 2.699581 0.000000 13 H 4.621801 2.489166 0.000000 14 H 1.086540 3.675887 5.537905 0.000000 15 S 2.159689 4.053395 5.525042 2.546690 0.000000 16 O 2.740928 4.778131 5.808514 2.780153 1.528402 17 H 3.883856 5.549013 5.922659 3.719496 3.666531 18 H 1.085399 2.445556 4.757925 1.787437 2.691956 19 O 2.914240 3.812622 5.102710 3.650727 1.437521 16 17 18 19 16 O 0.000000 17 H 2.256566 0.000000 18 H 3.648952 4.965406 0.000000 19 O 2.676676 4.659636 3.098000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086897 0.8305102 0.7001925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1277501430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215785288889E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564721 -0.002677927 0.001739042 2 6 -0.003718224 0.000675479 0.003665259 3 6 0.001073041 -0.006999226 -0.004792286 4 6 0.003542536 -0.000570649 -0.006240604 5 6 -0.001690531 0.002322600 0.002578426 6 6 0.002193316 0.002711040 -0.000951056 7 1 0.001653060 0.000894355 0.000844573 8 1 -0.000096560 0.000178962 0.000022611 9 1 -0.000227688 -0.000050091 0.000143463 10 6 -0.034218132 -0.015890018 -0.019900787 11 6 -0.018857753 0.001078457 -0.019423289 12 1 -0.000022896 0.000102363 0.000011730 13 1 -0.000107925 -0.000029370 -0.000008290 14 1 0.000924786 -0.000530154 0.000801693 15 16 0.012580264 -0.006015384 0.025554884 16 8 0.034811869 0.024247270 0.017544590 17 1 -0.001816327 -0.001149039 -0.001547579 18 1 -0.000494090 0.000007034 -0.000985778 19 8 0.003906534 0.001694298 0.000943398 ------------------------------------------------------------------- Cartesian Forces: Max 0.034811869 RMS 0.010028998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005436 at pt 28 Maximum DWI gradient std dev = 0.003866220 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85979 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821270 0.149260 -0.739004 2 6 0 1.958366 1.183613 -0.464859 3 6 0 0.804619 0.971921 0.353123 4 6 0 0.544144 -0.323377 0.871209 5 6 0 1.462125 -1.381890 0.571545 6 6 0 2.564781 -1.149649 -0.213806 7 1 0 -0.781598 2.085253 1.390198 8 1 0 3.699922 0.299916 -1.362169 9 1 0 2.136149 2.178460 -0.872084 10 6 0 -0.239660 1.958816 0.451239 11 6 0 -0.728851 -0.608043 1.467349 12 1 0 1.254621 -2.376965 0.961991 13 1 0 3.257654 -1.956493 -0.453669 14 1 0 -1.161841 0.116390 2.153030 15 16 0 -1.996548 -0.274795 -0.221632 16 8 0 -1.602415 1.209967 -0.367078 17 1 0 -0.150688 2.876100 -0.128906 18 1 0 -0.905603 -1.618957 1.823056 19 8 0 -1.762021 -1.362408 -1.134301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374643 0.000000 3 C 2.436472 1.430050 0.000000 4 C 2.828688 2.460919 1.419174 0.000000 5 C 2.430891 2.811084 2.453659 1.432807 0.000000 6 C 1.424354 2.423815 2.814362 2.437818 1.373522 7 H 4.611098 3.429518 2.197980 2.797934 4.210173 8 H 1.087686 2.149209 3.431704 3.916044 3.402271 9 H 2.145869 1.089568 2.174820 3.439875 3.900572 10 C 3.749729 2.504296 1.440176 2.449312 3.751115 11 C 4.247925 3.763589 2.467654 1.434202 2.490317 12 H 3.424849 3.899856 3.433403 2.174912 1.088890 13 H 2.169341 3.398314 3.904344 3.433002 2.145963 14 H 4.922410 4.210463 2.799743 2.178726 3.410445 15 S 4.864038 4.222258 3.119484 2.766185 3.717150 16 O 4.564254 3.562221 2.523720 2.914141 4.121909 17 H 4.079266 2.724975 2.184230 3.423401 4.606764 18 H 4.855958 4.614247 3.434852 2.164788 2.688608 19 O 4.842309 4.557594 3.774806 3.228012 3.647658 6 7 8 9 10 6 C 0.000000 7 H 4.922973 0.000000 8 H 2.169912 5.554004 0.000000 9 H 3.419556 3.693217 2.492889 0.000000 10 C 4.239072 1.091479 4.643350 2.728351 0.000000 11 C 3.737330 2.694917 5.333347 4.630958 2.803668 12 H 2.146002 4.923508 4.306612 4.989270 4.614405 13 H 1.090231 6.004257 2.472317 4.304727 5.327261 14 H 4.592655 2.145441 6.002253 4.927493 2.672273 15 S 4.644476 3.105467 5.837884 4.849818 2.920348 16 O 4.791325 2.127883 5.471122 3.894851 1.757133 17 H 4.856710 1.825148 4.794252 2.503725 1.088988 18 H 4.051249 3.731476 5.919340 5.562051 3.889193 19 O 4.428747 4.384141 5.713849 5.272783 3.982719 11 12 13 14 15 11 C 0.000000 12 H 2.705297 0.000000 13 H 4.626105 2.488581 0.000000 14 H 1.087402 3.670787 5.533865 0.000000 15 S 2.137935 4.048479 5.521647 2.547308 0.000000 16 O 2.726425 4.774427 5.801227 2.782258 1.543054 17 H 3.875766 5.546137 5.922518 3.720976 3.652936 18 H 1.086147 2.445929 4.757112 1.784929 2.679119 19 O 2.899153 3.811023 5.100327 3.654258 1.439052 16 17 18 19 16 O 0.000000 17 H 2.222665 0.000000 18 H 3.644866 4.958386 0.000000 19 O 2.689093 4.644585 3.089535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146614 0.8329481 0.7013897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3813181838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272163847695E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643543 -0.002849726 0.002010732 2 6 -0.003940584 0.000878079 0.004098629 3 6 0.000646160 -0.007020992 -0.005766152 4 6 0.003334837 -0.001337117 -0.006765719 5 6 -0.001741013 0.002394537 0.002885963 6 6 0.002502216 0.002904885 -0.000939831 7 1 0.001821087 0.000989877 0.000731845 8 1 -0.000115389 0.000203577 0.000017956 9 1 -0.000242149 -0.000045507 0.000156315 10 6 -0.037726174 -0.018038231 -0.022219447 11 6 -0.020341226 0.001075602 -0.021451229 12 1 -0.000001626 0.000094429 0.000014354 13 1 -0.000118481 -0.000038657 -0.000011664 14 1 0.000948332 -0.000601457 0.000744581 15 16 0.013780278 -0.007027573 0.028798777 16 8 0.038521423 0.027592379 0.019315192 17 1 -0.001888373 -0.001209142 -0.001608896 18 1 -0.000597739 -0.000011586 -0.001148574 19 8 0.004514879 0.002046622 0.001137168 ------------------------------------------------------------------- Cartesian Forces: Max 0.038521423 RMS 0.011134237 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 = 0.000006597 at pt 28 Maximum DWI gradient std dev = 0.003247144 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12551 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821613 0.147791 -0.737912 2 6 0 1.956315 1.184111 -0.462685 3 6 0 0.804819 0.968323 0.349956 4 6 0 0.545768 -0.324220 0.867630 5 6 0 1.461236 -1.380675 0.573077 6 6 0 2.566119 -1.148134 -0.214265 7 1 0 -0.770698 2.091560 1.395005 8 1 0 3.699179 0.301218 -1.362054 9 1 0 2.134679 2.178228 -0.871110 10 6 0 -0.259480 1.949209 0.439397 11 6 0 -0.739479 -0.607544 1.455996 12 1 0 1.254705 -2.376447 0.962102 13 1 0 3.256942 -1.956757 -0.453741 14 1 0 -1.156274 0.112767 2.157464 15 16 0 -1.993813 -0.276208 -0.215851 16 8 0 -1.587181 1.220997 -0.359466 17 1 0 -0.162202 2.868630 -0.138761 18 1 0 -0.909556 -1.619123 1.815623 19 8 0 -1.760186 -1.361540 -1.133825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377842 0.000000 3 C 2.433965 1.425796 0.000000 4 C 2.824894 2.456511 1.416249 0.000000 5 C 2.430129 2.809989 2.449176 1.428615 0.000000 6 C 1.420882 2.423415 2.810679 2.435395 1.376499 7 H 4.607849 3.422145 2.199101 2.801286 4.208743 8 H 1.087757 2.150799 3.428312 3.912373 3.403217 9 H 2.147625 1.089446 2.173338 3.436582 3.899358 10 C 3.758230 2.511747 1.450127 2.449548 3.750582 11 C 4.250310 3.762801 2.468104 1.441633 2.494078 12 H 3.423014 3.898699 3.429958 2.173282 1.088833 13 H 2.167807 3.399524 3.900632 3.429528 2.147274 14 H 4.920164 4.207276 2.800884 2.179812 3.404705 15 S 4.862165 4.218646 3.114697 2.761468 3.712092 16 O 4.553290 3.545191 2.507745 2.905672 4.114752 17 H 4.082290 2.725921 2.187496 3.421744 4.604222 18 H 4.854292 4.611077 3.432513 2.166434 2.687273 19 O 4.840217 4.554464 3.769498 3.224790 3.645743 6 7 8 9 10 6 C 0.000000 7 H 4.921353 0.000000 8 H 2.168378 5.548558 0.000000 9 H 3.417933 3.685648 2.492359 0.000000 10 C 4.243208 1.093067 4.651029 2.738955 0.000000 11 C 3.742858 2.699973 5.335628 4.629981 2.793001 12 H 2.147650 4.924709 4.306628 4.987994 4.612730 13 H 1.090163 6.002384 2.473673 4.304854 5.330993 14 H 4.590336 2.155373 5.999829 4.926333 2.669928 15 S 4.642547 3.114032 5.835868 4.847480 2.896505 16 O 4.783698 2.121955 5.458642 3.876894 1.712094 17 H 4.856318 1.823881 4.795655 2.507718 1.090442 18 H 4.052481 3.737027 5.918258 5.559296 3.879380 19 O 4.428097 4.392945 5.711524 5.269624 3.960833 11 12 13 14 15 11 C 0.000000 12 H 2.711037 0.000000 13 H 4.630210 2.487911 0.000000 14 H 1.088405 3.665775 5.529720 0.000000 15 S 2.116179 4.043693 5.518266 2.546645 0.000000 16 O 2.712575 4.771212 5.794181 2.783665 1.558075 17 H 3.867852 5.543497 5.922340 3.722312 3.640158 18 H 1.086992 2.446644 4.756440 1.782462 2.665694 19 O 2.884012 3.809530 5.097878 3.656621 1.440556 16 17 18 19 16 O 0.000000 17 H 2.189514 0.000000 18 H 3.640944 4.951574 0.000000 19 O 2.701677 4.630123 3.080448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205990 0.8353945 0.7025527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6413390017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332823416301E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680194 -0.002774551 0.002237430 2 6 -0.003961130 0.001041535 0.004313279 3 6 -0.000108404 -0.006655093 -0.006605135 4 6 0.002708882 -0.002128149 -0.007041329 5 6 -0.001648895 0.002286038 0.003048969 6 6 0.002686199 0.002924177 -0.000799354 7 1 0.001876945 0.001012069 0.000526510 8 1 -0.000127723 0.000224170 0.000020233 9 1 -0.000244999 -0.000034353 0.000168117 10 6 -0.039120178 -0.019351283 -0.023482039 11 6 -0.020885058 0.000945214 -0.022735840 12 1 0.000029160 0.000078812 0.000023505 13 1 -0.000118039 -0.000043395 -0.000009388 14 1 0.000896116 -0.000652853 0.000605919 15 16 0.014626460 -0.007596982 0.031238420 16 8 0.040244957 0.029445388 0.020027420 17 1 -0.001857178 -0.001210273 -0.001602105 18 1 -0.000705493 -0.000039564 -0.001299175 19 8 0.005028184 0.002529095 0.001364564 ------------------------------------------------------------------- Cartesian Forces: Max 0.040244957 RMS 0.011718119 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 = 0.000007097 at pt 19 Maximum DWI gradient std dev = 0.002860484 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39123 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821955 0.146450 -0.736741 2 6 0 1.954344 1.184666 -0.460506 3 6 0 0.804572 0.965064 0.346479 4 6 0 0.546951 -0.325435 0.864043 5 6 0 1.460445 -1.379582 0.574622 6 6 0 2.567489 -1.146682 -0.214614 7 1 0 -0.759963 2.097661 1.398231 8 1 0 3.698406 0.302603 -1.361905 9 1 0 2.133252 2.178081 -0.870082 10 6 0 -0.279016 1.939396 0.427468 11 6 0 -0.749930 -0.607149 1.444426 12 1 0 1.254992 -2.376050 0.962289 13 1 0 3.256280 -1.957023 -0.453778 14 1 0 -1.151323 0.108957 2.160776 15 16 0 -1.991013 -0.277657 -0.209814 16 8 0 -1.572031 1.232182 -0.351966 17 1 0 -0.172974 2.861475 -0.148156 18 1 0 -0.914055 -1.619480 1.807510 19 8 0 -1.758215 -1.360485 -1.133268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380923 0.000000 3 C 2.431734 1.421768 0.000000 4 C 2.821494 2.452670 1.414083 0.000000 5 C 2.429436 2.809056 2.445319 1.424591 0.000000 6 C 1.417590 2.423138 2.807521 2.433212 1.379377 7 H 4.603854 3.414078 2.199257 2.804421 4.207109 8 H 1.087832 2.152280 3.425158 3.909085 3.404167 9 H 2.149329 1.089328 2.171824 3.433822 3.898308 10 C 3.766439 2.519129 1.459467 2.449955 3.750066 11 C 4.252501 3.761976 2.468567 1.448485 2.497793 12 H 3.421270 3.897710 3.427119 2.171634 1.088782 13 H 2.166404 3.400778 3.897419 3.426250 2.148504 14 H 4.917717 4.203978 2.801806 2.180446 3.398965 15 S 4.860265 4.215101 3.109519 2.756213 3.707039 16 O 4.542464 3.528364 2.491469 2.897401 4.108015 17 H 4.085020 2.726670 2.190122 3.420415 4.601851 18 H 4.852782 4.608128 3.430475 2.167769 2.686227 19 O 4.837979 4.551208 3.763736 3.220927 3.643765 6 7 8 9 10 6 C 0.000000 7 H 4.919245 0.000000 8 H 2.166951 5.542350 0.000000 9 H 3.416468 3.677283 2.491790 0.000000 10 C 4.247204 1.094870 4.658415 2.749481 0.000000 11 C 3.748170 2.705224 5.337681 4.628952 2.782240 12 H 2.149208 4.925869 4.306661 4.986887 4.611105 13 H 1.090084 6.000051 2.475091 4.305065 5.334510 14 H 4.587883 2.165544 5.997220 4.925018 2.667542 15 S 4.640600 3.121446 5.833824 4.845221 2.872696 16 O 4.776347 2.114639 5.446246 3.859053 1.667200 17 H 4.855912 1.821890 4.796728 2.511351 1.092162 18 H 4.053847 3.742779 5.917296 5.556712 3.869546 19 O 4.427341 4.400428 5.709014 5.266331 3.938673 11 12 13 14 15 11 C 0.000000 12 H 2.716833 0.000000 13 H 4.634119 2.487164 0.000000 14 H 1.089532 3.660872 5.525498 0.000000 15 S 2.094125 4.039013 5.514877 2.544453 0.000000 16 O 2.699262 4.768507 5.787398 2.784332 1.573330 17 H 3.860123 5.541105 5.922086 3.723531 3.628114 18 H 1.087925 2.447767 4.755949 1.780052 2.651400 19 O 2.868564 3.808168 5.095363 3.657636 1.442040 16 17 18 19 16 O 0.000000 17 H 2.157196 0.000000 18 H 3.637066 4.944976 0.000000 19 O 2.714226 4.616100 3.070481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266000 0.8378774 0.7036959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9114545689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394817258052E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677467 -0.002481240 0.002420214 2 6 -0.003815872 0.001149622 0.004317925 3 6 -0.001067149 -0.006080645 -0.007262655 4 6 0.001783279 -0.002832105 -0.007145981 5 6 -0.001440855 0.002024924 0.003072656 6 6 0.002747227 0.002797594 -0.000543958 7 1 0.001825704 0.000967897 0.000273921 8 1 -0.000132000 0.000240214 0.000031232 9 1 -0.000237078 -0.000018073 0.000180946 10 6 -0.038247323 -0.019591558 -0.023557453 11 6 -0.020611283 0.000688512 -0.023300797 12 1 0.000066525 0.000058341 0.000040051 13 1 -0.000105829 -0.000041993 -0.000000461 14 1 0.000783450 -0.000684694 0.000415191 15 16 0.015095360 -0.007741623 0.032854355 16 8 0.039759792 0.029644863 0.019550521 17 1 -0.001722851 -0.001150321 -0.001535380 18 1 -0.000805497 -0.000076111 -0.001425710 19 8 0.005446933 0.003126395 0.001615381 ------------------------------------------------------------------- Cartesian Forces: Max 0.039759792 RMS 0.011748497 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= -0.0024078311 Current lowest Hessian eigenvalue = 0.0002583599 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007311 at pt 19 Maximum DWI gradient std dev = 0.002621552 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65695 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822296 0.145273 -0.735454 2 6 0 1.952431 1.185275 -0.458315 3 6 0 0.803796 0.962046 0.342618 4 6 0 0.547631 -0.327018 0.860336 5 6 0 1.459763 -1.378625 0.576188 6 6 0 2.568899 -1.145288 -0.214813 7 1 0 -0.749481 2.103494 1.399892 8 1 0 3.697616 0.304110 -1.361658 9 1 0 2.131863 2.178041 -0.868937 10 6 0 -0.298061 1.929493 0.415489 11 6 0 -0.760344 -0.606905 1.432422 12 1 0 1.255526 -2.375775 0.962606 13 1 0 3.255710 -1.957262 -0.453737 14 1 0 -1.147058 0.104884 2.162903 15 16 0 -1.988084 -0.279137 -0.203375 16 8 0 -1.557086 1.243431 -0.344681 17 1 0 -0.182918 2.854656 -0.157221 18 1 0 -0.919241 -1.620093 1.798488 19 8 0 -1.756044 -1.359152 -1.132596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383863 0.000000 3 C 2.429754 1.417987 0.000000 4 C 2.818458 2.449353 1.412564 0.000000 5 C 2.428820 2.808291 2.442046 1.420775 0.000000 6 C 1.414505 2.422984 2.804848 2.431262 1.382140 7 H 4.599122 3.405346 2.198499 2.807313 4.205282 8 H 1.087908 2.153637 3.422226 3.906147 3.405118 9 H 2.150968 1.089215 2.170316 3.431544 3.897432 10 C 3.774221 2.526283 1.468112 2.450495 3.749588 11 C 4.254500 3.761109 2.468970 1.454791 2.501512 12 H 3.419629 3.896892 3.424835 2.170018 1.088733 13 H 2.165148 3.402073 3.894666 3.423182 2.149649 14 H 4.915066 4.200578 2.802498 2.180640 3.393225 15 S 4.858291 4.211549 3.103745 2.750204 3.701924 16 O 4.531848 3.511838 2.474939 2.889327 4.101774 17 H 4.087350 2.727124 2.192126 3.419382 4.599669 18 H 4.851440 4.605403 3.428681 2.168844 2.685513 19 O 4.835516 4.547697 3.757259 3.216209 3.641666 6 7 8 9 10 6 C 0.000000 7 H 4.916655 0.000000 8 H 2.165642 5.535396 0.000000 9 H 3.415171 3.668144 2.491179 0.000000 10 C 4.251002 1.096861 4.665357 2.759720 0.000000 11 C 3.753278 2.710616 5.339497 4.627854 2.771493 12 H 2.150666 4.926979 4.306714 4.985956 4.609588 13 H 1.089998 5.997268 2.476571 4.305364 5.337763 14 H 4.585281 2.175935 5.994421 4.923551 2.665230 15 S 4.638582 3.127544 5.831721 4.843000 2.849072 16 O 4.769339 2.106056 5.434010 3.841443 1.622863 17 H 4.855447 1.819296 4.797343 2.514470 1.094158 18 H 4.055359 3.748706 5.916455 5.554296 3.859807 19 O 4.426420 4.406425 5.706252 5.262800 3.916308 11 12 13 14 15 11 C 0.000000 12 H 2.722748 0.000000 13 H 4.637860 2.486346 0.000000 14 H 1.090777 3.656062 5.521197 0.000000 15 S 2.071378 4.034403 5.511457 2.540486 0.000000 16 O 2.686380 4.766386 5.780946 2.784311 1.588690 17 H 3.852634 5.539002 5.921710 3.724753 3.616823 18 H 1.088945 2.449360 4.755671 1.777708 2.635914 19 O 2.852474 3.806960 5.092765 3.657128 1.443513 16 17 18 19 16 O 0.000000 17 H 2.125918 0.000000 18 H 3.633151 4.938658 0.000000 19 O 2.726505 4.602419 3.059343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327652 0.8404264 0.7048291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1945956414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455119798233E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643258 -0.002016870 0.002562310 2 6 -0.003542521 0.001191476 0.004132420 3 6 -0.002078661 -0.005451969 -0.007709198 4 6 0.000684215 -0.003380726 -0.007153938 5 6 -0.001152801 0.001647275 0.002970205 6 6 0.002698047 0.002562897 -0.000194412 7 1 0.001684448 0.000872487 0.000021252 8 1 -0.000127022 0.000251201 0.000052022 9 1 -0.000219408 0.000001762 0.000196407 10 6 -0.035067248 -0.018561901 -0.022364540 11 6 -0.019651798 0.000311971 -0.023174337 12 1 0.000107166 0.000035871 0.000064193 13 1 -0.000081650 -0.000033235 0.000016076 14 1 0.000629656 -0.000700180 0.000202391 15 16 0.015129220 -0.007527478 0.033639732 16 8 0.036940451 0.028138387 0.017801207 17 1 -0.001490643 -0.001029195 -0.001417223 18 1 -0.000885184 -0.000120436 -0.001517302 19 8 0.005780475 0.003808663 0.001872737 ------------------------------------------------------------------- Cartesian Forces: Max 0.036940451 RMS 0.011221954 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002560365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.92266 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822640 0.144295 -0.733991 2 6 0 1.950544 1.185936 -0.456097 3 6 0 0.802402 0.959130 0.338250 4 6 0 0.547723 -0.328995 0.856335 5 6 0 1.459201 -1.377824 0.577793 6 6 0 2.570371 -1.143932 -0.214811 7 1 0 -0.739259 2.109056 1.400047 8 1 0 3.696831 0.305797 -1.361217 9 1 0 2.130503 2.178135 -0.867580 10 6 0 -0.316296 1.919713 0.403534 11 6 0 -0.770918 -0.606881 1.419677 12 1 0 1.256375 -2.375625 0.963136 13 1 0 3.255293 -1.957434 -0.453552 14 1 0 -1.143540 0.100403 2.163781 15 16 0 -1.984956 -0.280663 -0.196322 16 8 0 -1.542565 1.254637 -0.337788 17 1 0 -0.191850 2.848250 -0.166084 18 1 0 -0.925287 -1.621071 1.788239 19 8 0 -1.753567 -1.357410 -1.131763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386648 0.000000 3 C 2.427966 1.414446 0.000000 4 C 2.815739 2.446507 1.411573 0.000000 5 C 2.428290 2.807706 2.439287 1.417187 0.000000 6 C 1.411636 2.422950 2.802580 2.429522 1.384784 7 H 4.593640 3.395947 2.196921 2.809989 4.203291 8 H 1.087982 2.154856 3.419466 3.903508 3.406072 9 H 2.152535 1.089111 2.168837 3.429691 3.896742 10 C 3.781401 2.532974 1.475963 2.451172 3.749201 11 C 4.256314 3.760196 2.469253 1.460612 2.505304 12 H 3.418103 3.896256 3.423035 2.168477 1.088685 13 H 2.164047 3.403403 3.892296 3.420314 2.150713 14 H 4.912189 4.197082 2.802975 2.180406 3.387443 15 S 4.856198 4.207916 3.097131 2.743153 3.696652 16 O 4.521598 3.495787 2.458297 2.881514 4.096185 17 H 4.089137 2.727132 2.193551 3.418654 4.597719 18 H 4.850271 4.602906 3.427071 2.169716 2.685169 19 O 4.832703 4.543740 3.749703 3.210313 3.639351 6 7 8 9 10 6 C 0.000000 7 H 4.913587 0.000000 8 H 2.164457 5.527677 0.000000 9 H 3.414047 3.658202 2.490524 0.000000 10 C 4.254540 1.098993 4.671644 2.769357 0.000000 11 C 3.758215 2.716193 5.341079 4.626673 2.760961 12 H 2.152025 4.928064 4.306793 4.985214 4.608295 13 H 1.089909 5.994048 2.478110 4.305753 5.340703 14 H 4.582489 2.186646 5.991410 4.921939 2.663211 15 S 4.636440 3.132238 5.829548 4.840794 2.825936 16 O 4.762824 2.096522 5.422082 3.824259 1.579753 17 H 4.854869 1.816268 4.797317 2.516838 1.096418 18 H 4.057031 3.754883 5.915731 5.552045 3.850381 19 O 4.425247 4.410813 5.703135 5.258886 3.893896 11 12 13 14 15 11 C 0.000000 12 H 2.728883 0.000000 13 H 4.641481 2.485470 0.000000 14 H 1.092149 3.651282 5.516779 0.000000 15 S 2.047379 4.029819 5.507988 2.534419 0.000000 16 O 2.673831 4.765005 5.774966 2.783761 1.604017 17 H 3.845502 5.537271 5.921151 3.726211 3.606417 18 H 1.090068 2.451489 4.755630 1.775426 2.618793 19 O 2.835267 3.805932 5.090056 3.654854 1.444982 16 17 18 19 16 O 0.000000 17 H 2.096071 0.000000 18 H 3.629149 4.932762 0.000000 19 O 2.738194 4.589016 3.046634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392121 0.8430759 0.7059573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4931048945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510764352999E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589476 -0.001433480 0.002664456 2 6 -0.003166204 0.001157562 0.003773351 3 6 -0.002990010 -0.004871174 -0.007917763 4 6 -0.000477529 -0.003744731 -0.007118715 5 6 -0.000821281 0.001187765 0.002752400 6 6 0.002554445 0.002256514 0.000229089 7 1 0.001475239 0.000744381 -0.000190289 8 1 -0.000111267 0.000256295 0.000083376 9 1 -0.000192601 0.000023652 0.000215441 10 6 -0.029645936 -0.016137889 -0.019879913 11 6 -0.018096886 -0.000177037 -0.022349473 12 1 0.000147698 0.000013902 0.000095602 13 1 -0.000045230 -0.000016151 0.000041745 14 1 0.000454565 -0.000703939 -0.000005389 15 16 0.014623740 -0.007030996 0.033555011 16 8 0.031763913 0.024961478 0.014757264 17 1 -0.001171340 -0.000850228 -0.001255147 18 1 -0.000931360 -0.000172197 -0.001563237 19 8 0.006040566 0.004536272 0.002112191 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555011 RMS 0.010164878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002786418 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18832 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823000 0.143570 -0.732255 2 6 0 1.948648 1.186647 -0.453831 3 6 0 0.800274 0.956127 0.333171 4 6 0 0.547080 -0.331451 0.851757 5 6 0 1.458773 -1.377217 0.579463 6 6 0 2.571947 -1.142583 -0.214516 7 1 0 -0.729236 2.114412 1.398779 8 1 0 3.696100 0.307754 -1.360425 9 1 0 2.129178 2.178414 -0.865856 10 6 0 -0.333161 1.910448 0.391757 11 6 0 -0.781912 -0.607204 1.405765 12 1 0 1.257652 -2.375613 0.964014 13 1 0 3.255142 -1.957464 -0.453096 14 1 0 -1.140850 0.095241 2.163298 15 16 0 -1.981556 -0.282274 -0.188331 16 8 0 -1.528871 1.265640 -0.331609 17 1 0 -0.199413 2.842419 -0.174883 18 1 0 -0.932431 -1.622614 1.776285 19 8 0 -1.750603 -1.355050 -1.130699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389251 0.000000 3 C 2.426273 1.411125 0.000000 4 C 2.813281 2.444090 1.410992 0.000000 5 C 2.427862 2.807325 2.436961 1.413844 0.000000 6 C 1.408997 2.423032 2.800601 2.427953 1.387304 7 H 4.587364 3.385850 2.194663 2.812555 4.201207 8 H 1.088053 2.155911 3.416791 3.901110 3.407041 9 H 2.154026 1.089017 2.167403 3.428214 3.896268 10 C 3.787692 2.538811 1.482847 2.452047 3.749000 11 C 4.257955 3.759249 2.469367 1.466010 2.509256 12 H 3.416713 3.895825 3.421645 2.167051 1.088634 13 H 2.163105 3.404755 3.890193 3.417624 2.151698 14 H 4.909039 4.193510 2.803293 2.179751 3.381524 15 S 4.853963 4.204132 3.089366 2.734630 3.691108 16 O 4.512021 3.480563 2.441853 2.874130 4.091547 17 H 4.090162 2.726456 2.194445 3.418288 4.596080 18 H 4.849272 4.600650 3.425602 2.170439 2.685230 19 O 4.829333 4.539034 3.740512 3.202691 3.636652 6 7 8 9 10 6 C 0.000000 7 H 4.910046 0.000000 8 H 2.163402 5.519133 0.000000 9 H 3.413109 3.647355 2.489822 0.000000 10 C 4.257724 1.101168 4.676934 2.777860 0.000000 11 C 3.763018 2.722135 5.342429 4.625405 2.751029 12 H 2.153292 4.929206 4.306914 4.984691 4.607438 13 H 1.089820 5.990400 2.479698 4.306234 5.343261 14 H 4.579417 2.197947 5.988144 4.920210 2.661897 15 S 4.634135 3.135495 5.827325 4.838611 2.803879 16 O 4.757095 2.086641 5.410761 3.807873 1.539077 17 H 4.854096 1.813041 4.796359 2.518071 1.098881 18 H 4.058864 3.761538 5.915114 5.549970 3.841688 19 O 4.423683 4.413458 5.699497 5.254351 3.871755 11 12 13 14 15 11 C 0.000000 12 H 2.735368 0.000000 13 H 4.645037 2.484555 0.000000 14 H 1.093673 3.646397 5.512155 0.000000 15 S 2.021353 4.025226 5.504486 2.525760 0.000000 16 O 2.661570 4.764669 5.769743 2.782975 1.619101 17 H 3.838965 5.536062 5.920323 3.728321 3.597210 18 H 1.091329 2.454232 4.755842 1.773201 2.599403 19 O 2.816253 3.805124 5.087192 3.650418 1.446459 16 17 18 19 16 O 0.000000 17 H 2.068394 0.000000 18 H 3.625047 4.927564 0.000000 19 O 2.748768 4.575863 3.031757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460846 0.8458670 0.7070771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8081387300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559076064595E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534981 -0.000788139 0.002721012 2 6 -0.002695447 0.001038142 0.003248627 3 6 -0.003654873 -0.004382722 -0.007850160 4 6 -0.001600342 -0.003919414 -0.007067841 5 6 -0.000483246 0.000677525 0.002421950 6 6 0.002333661 0.001910619 0.000707446 7 1 0.001220846 0.000603434 -0.000330043 8 1 -0.000082252 0.000253818 0.000125936 9 1 -0.000156499 0.000045986 0.000237730 10 6 -0.022286330 -0.012361716 -0.016216751 11 6 -0.015973270 -0.000772861 -0.020750693 12 1 0.000184389 -0.000005463 0.000132985 13 1 0.000004157 0.000009983 0.000079211 14 1 0.000278964 -0.000700819 -0.000181570 15 16 0.013414921 -0.006311918 0.032486679 16 8 0.024439107 0.020302931 0.010545701 17 1 -0.000785946 -0.000624035 -0.001056699 18 1 -0.000928366 -0.000231639 -0.001550385 19 8 0.006235544 0.005256289 0.002296864 ------------------------------------------------------------------- Cartesian Forces: Max 0.032486679 RMS 0.008665458 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003417286 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45384 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823412 0.143192 -0.730085 2 6 0 1.946725 1.187392 -0.451517 3 6 0 0.797251 0.952782 0.327076 4 6 0 0.545438 -0.334558 0.846147 5 6 0 1.458505 -1.376886 0.581215 6 6 0 2.573696 -1.141198 -0.213753 7 1 0 -0.719337 2.119705 1.396174 8 1 0 3.695555 0.310102 -1.358986 9 1 0 2.127929 2.178962 -0.863506 10 6 0 -0.347624 1.902426 0.380469 11 6 0 -0.793578 -0.608120 1.390193 12 1 0 1.259541 -2.375764 0.965472 13 1 0 3.255492 -1.957206 -0.452100 14 1 0 -1.139096 0.088915 2.161313 15 16 0 -1.977847 -0.284018 -0.178942 16 8 0 -1.516801 1.276125 -0.326733 17 1 0 -0.204938 2.837489 -0.183730 18 1 0 -0.940916 -1.625099 1.761964 19 8 0 -1.746838 -1.351722 -1.129304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391594 0.000000 3 C 2.424532 1.408027 0.000000 4 C 2.811035 2.442103 1.410705 0.000000 5 C 2.427574 2.807208 2.434994 1.410790 0.000000 6 C 1.406633 2.423212 2.798751 2.426497 1.389667 7 H 4.580246 3.375064 2.191967 2.815243 4.199202 8 H 1.088122 2.156744 3.414090 3.898902 3.408035 9 H 2.155425 1.088936 2.166036 3.427094 3.896075 10 C 3.792585 2.543130 1.488426 2.453265 3.749171 11 C 4.259420 3.758326 2.469285 1.470981 2.513428 12 H 3.415515 3.895659 3.420597 2.165804 1.088576 13 H 2.162323 3.406078 3.888199 3.415088 2.152597 14 H 4.905568 4.189967 2.803592 2.178680 3.375324 15 S 4.851634 4.200192 3.080081 2.724028 3.685202 16 O 4.503741 3.466909 2.426284 2.867539 4.088433 17 H 4.090066 2.724736 2.194864 3.418420 4.594904 18 H 4.848435 4.598704 3.424266 2.171052 2.685703 19 O 4.825073 4.533090 3.728830 3.192422 3.633281 6 7 8 9 10 6 C 0.000000 7 H 4.906060 0.000000 8 H 2.162499 5.509704 0.000000 9 H 3.412383 3.635463 2.489094 0.000000 10 C 4.260382 1.103195 4.680651 2.784297 0.000000 11 C 3.767671 2.728841 5.343541 4.624088 2.742491 12 H 2.154467 4.930589 4.307104 4.984455 4.607398 13 H 1.089735 5.986366 2.481287 4.306802 5.345313 14 H 4.575909 2.210371 5.984587 4.918464 2.662078 15 S 4.631687 3.137311 5.825202 4.836559 2.784081 16 O 4.752724 2.077495 5.400686 3.793060 1.503118 17 H 4.853006 1.809950 4.794034 2.517543 1.101373 18 H 4.060802 3.769145 5.914575 5.548134 3.834574 19 O 4.421490 4.414137 5.695091 5.248829 3.850545 11 12 13 14 15 11 C 0.000000 12 H 2.742308 0.000000 13 H 4.648552 2.483650 0.000000 14 H 1.095385 3.641173 5.507172 0.000000 15 S 1.992416 4.020668 5.501092 2.513838 0.000000 16 O 2.649768 4.765939 5.765842 2.782536 1.633540 17 H 3.833530 5.535646 5.919096 3.731828 3.589852 18 H 1.092780 2.457623 4.756281 1.771045 2.576983 19 O 2.794551 3.804611 5.084144 3.643206 1.447945 16 17 18 19 16 O 0.000000 17 H 2.044332 0.000000 18 H 3.620967 4.923625 0.000000 19 O 2.757285 4.563010 3.013913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535293 0.8488292 0.7081629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1365679110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598202505868E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512764 -0.000157669 0.002716838 2 6 -0.002130526 0.000826906 0.002565856 3 6 -0.003939747 -0.003969449 -0.007453570 4 6 -0.002558642 -0.003909181 -0.006994252 5 6 -0.000182561 0.000150955 0.001973034 6 6 0.002061618 0.001556032 0.001214089 7 1 0.000944237 0.000470517 -0.000384080 8 1 -0.000036305 0.000240735 0.000179535 9 1 -0.000110652 0.000065936 0.000260128 10 6 -0.013882735 -0.007670336 -0.011826838 11 6 -0.013254037 -0.001466187 -0.018214690 12 1 0.000212105 -0.000020445 0.000172147 13 1 0.000067264 0.000044775 0.000132452 14 1 0.000129624 -0.000695235 -0.000294658 15 16 0.011278842 -0.005388936 0.030216560 16 8 0.015761543 0.014710085 0.005666098 17 1 -0.000378957 -0.000377899 -0.000835150 18 1 -0.000855765 -0.000298884 -0.001460314 19 8 0.006361931 0.005888281 0.002366814 ------------------------------------------------------------------- Cartesian Forces: Max 0.030216560 RMS 0.006937318 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 = 0.000005859 at pt 33 Maximum DWI gradient std dev = 0.004430995 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 = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71901 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823972 0.143297 -0.727278 2 6 0 1.944834 1.188106 -0.449262 3 6 0 0.793205 0.948820 0.319667 4 6 0 0.542435 -0.338540 0.838886 5 6 0 1.458427 -1.376991 0.582980 6 6 0 2.575710 -1.139740 -0.212225 7 1 0 -0.709668 2.125127 1.392335 8 1 0 3.695538 0.312942 -1.356366 9 1 0 2.126917 2.179890 -0.860184 10 6 0 -0.358055 1.896823 0.370215 11 6 0 -0.805776 -0.610090 1.372917 12 1 0 1.262275 -2.376124 0.967835 13 1 0 3.256822 -1.956392 -0.449999 14 1 0 -1.138288 0.080691 2.157929 15 16 0 -1.974024 -0.285904 -0.167754 16 8 0 -1.507740 1.285497 -0.324080 17 1 0 -0.207392 2.833996 -0.192625 18 1 0 -0.950610 -1.629187 1.744812 19 8 0 -1.741818 -1.346922 -1.127490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393486 0.000000 3 C 2.422597 1.405261 0.000000 4 C 2.808994 2.440635 1.410592 0.000000 5 C 2.427502 2.807462 2.433362 1.408159 0.000000 6 C 1.404669 2.423439 2.796840 2.425069 1.391747 7 H 4.572419 3.363906 2.189279 2.818461 4.197681 8 H 1.088190 2.157246 3.411298 3.896872 3.409047 9 H 2.156679 1.088874 2.164802 3.426356 3.896282 10 C 3.795345 2.545019 1.492202 2.455073 3.750032 11 C 4.260690 3.757619 2.469064 1.475331 2.517688 12 H 3.414643 3.895868 3.419854 2.164843 1.088511 13 H 2.161697 3.407225 3.886135 3.412706 2.153363 14 H 4.901820 4.186819 2.804197 2.177259 3.368714 15 S 4.849541 4.196355 3.069150 2.710841 3.679102 16 O 4.497880 3.456215 2.412905 2.862377 4.087756 17 H 4.088385 2.721561 2.194887 3.419246 4.594446 18 H 4.847721 4.597249 3.423164 2.171556 2.686433 19 O 4.819477 4.525236 3.713629 3.178251 3.628799 6 7 8 9 10 6 C 0.000000 7 H 4.901803 0.000000 8 H 2.161795 5.499563 0.000000 9 H 3.411922 3.622575 2.488426 0.000000 10 C 4.262268 1.104754 4.682027 2.787310 0.000000 11 C 3.771956 2.736974 5.344417 4.622923 2.736874 12 H 2.155528 4.932547 4.307407 4.984629 4.608764 13 H 1.089665 5.982142 2.482710 4.307409 5.346714 14 H 4.571746 2.224763 5.980809 4.917032 2.665149 15 S 4.629372 3.137761 5.823688 4.835009 2.768585 16 O 4.750668 2.070743 5.393104 3.781280 1.475649 17 H 4.851455 1.807449 4.789871 2.514456 1.103532 18 H 4.062572 3.778514 5.914039 5.546733 3.830586 19 O 4.418334 4.412480 5.689672 5.241847 3.831423 11 12 13 14 15 11 C 0.000000 12 H 2.749510 0.000000 13 H 4.651908 2.482870 0.000000 14 H 1.097263 3.635239 5.501634 0.000000 15 S 1.960501 4.016493 5.498357 2.498329 0.000000 16 O 2.639280 4.769643 5.764264 2.783598 1.646560 17 H 3.830237 5.536420 5.917334 3.737962 3.585440 18 H 1.094460 2.461396 4.756758 1.769059 2.551410 19 O 2.769681 3.804500 5.081028 3.632672 1.449404 16 17 18 19 16 O 0.000000 17 H 2.026336 0.000000 18 H 3.617470 4.921996 0.000000 19 O 2.762225 4.550661 2.992625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615311 0.8518982 0.7091334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4623132709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627995129352E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575189 0.000337545 0.002632432 2 6 -0.001502193 0.000538620 0.001774900 3 6 -0.003770320 -0.003552299 -0.006705672 4 6 -0.003152899 -0.003717147 -0.006830388 5 6 0.000024720 -0.000334434 0.001406645 6 6 0.001795196 0.001227485 0.001690736 7 1 0.000674966 0.000366054 -0.000367090 8 1 0.000028651 0.000213711 0.000240180 9 1 -0.000057256 0.000077656 0.000272758 10 6 -0.006377015 -0.003223212 -0.007758827 11 6 -0.009971584 -0.002211679 -0.014595921 12 1 0.000222868 -0.000029772 0.000201263 13 1 0.000141590 0.000083660 0.000203847 14 1 0.000045116 -0.000688593 -0.000305334 15 16 0.008057094 -0.004229480 0.026518057 16 8 0.007608161 0.009367204 0.001285762 17 1 -0.000036836 -0.000167407 -0.000623300 18 1 -0.000694172 -0.000369480 -0.001274781 19 8 0.006388724 0.006311569 0.002234731 ------------------------------------------------------------------- Cartesian Forces: Max 0.026518057 RMS 0.005325914 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 = 0.000003900 at pt 33 Maximum DWI gradient std dev = 0.004972795 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 = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 3.98353 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824904 0.143952 -0.723693 2 6 0 1.943170 1.188639 -0.447351 3 6 0 0.788287 0.944169 0.310980 4 6 0 0.537962 -0.343478 0.829558 5 6 0 1.458534 -1.377743 0.584486 6 6 0 2.578101 -1.138213 -0.209595 7 1 0 -0.700698 2.130847 1.387338 8 1 0 3.696708 0.316187 -1.351858 9 1 0 2.126449 2.181206 -0.855738 10 6 0 -0.363426 1.894504 0.361304 11 6 0 -0.817314 -0.613728 1.355474 12 1 0 1.265912 -2.376743 0.971253 13 1 0 3.259860 -1.954699 -0.445889 14 1 0 -1.137787 0.069849 2.154271 15 16 0 -1.970831 -0.287752 -0.155059 16 8 0 -1.502921 1.293158 -0.324265 17 1 0 -0.206200 2.832257 -0.201558 18 1 0 -0.960167 -1.635669 1.725686 19 8 0 -1.735147 -1.340215 -1.125345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394700 0.000000 3 C 2.420476 1.403063 0.000000 4 C 2.807183 2.439771 1.410538 0.000000 5 C 2.427726 2.808180 2.432140 1.406135 0.000000 6 C 1.403266 2.423614 2.794771 2.423552 1.393330 7 H 4.564435 3.353189 2.187196 2.822708 4.197267 8 H 1.088255 2.157360 3.408563 3.895049 3.410022 9 H 2.157702 1.088835 2.163832 3.426009 3.896982 10 C 3.795668 2.544121 1.494025 2.457707 3.751925 11 C 4.261779 3.757522 2.469000 1.478647 2.521432 12 H 3.414265 3.896545 3.419436 2.164291 1.088437 13 H 2.161180 3.407969 3.883936 3.410503 2.153911 14 H 4.898070 4.184785 2.805694 2.175739 3.361641 15 S 4.848586 4.193395 3.057377 2.695667 3.673629 16 O 4.495585 3.449871 2.403115 2.859211 4.090202 17 H 4.084996 2.716925 2.194670 3.420857 4.594921 18 H 4.846986 4.596539 3.422579 2.171911 2.686815 19 O 4.812291 4.514951 3.694477 3.159455 3.622779 6 7 8 9 10 6 C 0.000000 7 H 4.897700 0.000000 8 H 2.161326 5.489387 0.000000 9 H 3.411749 3.609250 2.488000 0.000000 10 C 4.263317 1.105602 4.680886 2.786192 0.000000 11 C 3.775362 2.747237 5.345164 4.622429 2.735985 12 H 2.156432 4.935489 4.307841 4.985311 4.611977 13 H 1.089624 5.978163 2.483655 4.307936 5.347535 14 H 4.566738 2.242085 5.977121 4.916627 2.672776 15 S 4.628071 3.137172 5.823922 4.834709 2.759098 16 O 4.751784 2.067575 5.389486 3.774045 1.459476 17 H 4.849435 1.805850 4.783982 2.508599 1.104950 18 H 4.063510 3.790573 5.913333 5.546123 3.831417 19 O 4.414013 4.408166 5.683311 5.233069 3.815121 11 12 13 14 15 11 C 0.000000 12 H 2.756025 0.000000 13 H 4.654724 2.482387 0.000000 14 H 1.099117 3.628100 5.495356 0.000000 15 S 1.928360 4.013598 5.497584 2.480896 0.000000 16 O 2.632070 4.776293 5.766060 2.788001 1.657362 17 H 3.830486 5.538617 5.915084 3.748157 3.584765 18 H 1.096279 2.464505 4.756695 1.767491 2.524980 19 O 2.743111 3.804795 5.078321 3.619530 1.450751 16 17 18 19 16 O 0.000000 17 H 2.016276 0.000000 18 H 3.615924 4.923931 0.000000 19 O 2.762302 4.538786 2.969219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696626 0.8547924 0.7098422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7520867401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650225599672E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761421 0.000574482 0.002477048 2 6 -0.000923371 0.000230092 0.001018918 3 6 -0.003249751 -0.003050966 -0.005738316 4 6 -0.003169091 -0.003354881 -0.006429223 5 6 0.000108139 -0.000692490 0.000768949 6 6 0.001633585 0.000951191 0.002035083 7 1 0.000453989 0.000296996 -0.000327206 8 1 0.000103986 0.000175564 0.000296563 9 1 -0.000007368 0.000072542 0.000259152 10 6 -0.001908340 -0.000482011 -0.005185297 11 6 -0.006489308 -0.002862941 -0.010191524 12 1 0.000208498 -0.000034111 0.000199022 13 1 0.000215066 0.000114958 0.000284181 14 1 0.000058098 -0.000675553 -0.000197996 15 16 0.004078464 -0.002827032 0.021617152 16 8 0.002192544 0.005610490 -0.001249131 17 1 0.000145091 -0.000051856 -0.000475505 18 1 -0.000457484 -0.000424299 -0.001007676 19 8 0.006245832 0.006429824 0.001845806 ------------------------------------------------------------------- Cartesian Forces: Max 0.021617152 RMS 0.004049404 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 = 0.000002039 at pt 33 Maximum DWI gradient std dev = 0.004029599 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 4.24784 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826576 0.145007 -0.719278 2 6 0 1.941899 1.188807 -0.446076 3 6 0 0.782880 0.939032 0.301320 4 6 0 0.532555 -0.349183 0.818368 5 6 0 1.458766 -1.379241 0.585297 6 6 0 2.581121 -1.136669 -0.205689 7 1 0 -0.692749 2.136974 1.381019 8 1 0 3.699838 0.319619 -1.344856 9 1 0 2.126739 2.182639 -0.850600 10 6 0 -0.365182 1.894634 0.352909 11 6 0 -0.826407 -0.619449 1.340639 12 1 0 1.270109 -2.377688 0.975207 13 1 0 3.265318 -1.952006 -0.438851 14 1 0 -1.135893 0.056030 2.152640 15 16 0 -1.969374 -0.289169 -0.141882 16 8 0 -1.501971 1.299265 -0.326631 17 1 0 -0.202509 2.831559 -0.211187 18 1 0 -0.967309 -1.644989 1.706735 19 8 0 -1.726723 -1.331412 -1.123211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395282 0.000000 3 C 2.418427 1.401540 0.000000 4 C 2.805550 2.439361 1.410495 0.000000 5 C 2.428200 2.809274 2.431430 1.404709 0.000000 6 C 1.402397 2.423681 2.792716 2.421869 1.394339 7 H 4.556844 3.343451 2.185931 2.828236 4.198328 8 H 1.088313 2.157231 3.406202 3.893394 3.410869 9 H 2.158462 1.088809 2.163200 3.425929 3.898073 10 C 3.794483 2.541494 1.494618 2.461157 3.754870 11 C 4.262855 3.758411 2.469585 1.480739 2.523854 12 H 3.414361 3.897594 3.419378 2.164121 1.088356 13 H 2.160694 3.408254 3.881810 3.408465 2.154198 14 H 4.894588 4.184413 2.808695 2.174442 3.353926 15 S 4.850055 4.192255 3.046278 2.680547 3.670039 16 O 4.496977 3.447711 2.396797 2.857919 4.095360 17 H 4.080573 2.711511 2.194382 3.423071 4.596200 18 H 4.845946 4.596574 3.422794 2.172074 2.685905 19 O 4.803698 4.502089 3.671827 3.136693 3.615056 6 7 8 9 10 6 C 0.000000 7 H 4.894140 0.000000 8 H 2.161020 5.479781 0.000000 9 H 3.411771 3.596070 2.487926 0.000000 10 C 4.263981 1.105911 4.678405 2.782274 0.000000 11 C 3.777551 2.759957 5.346085 4.623233 2.740246 12 H 2.157173 4.939602 4.308335 4.986378 4.616727 13 H 1.089616 5.974778 2.483935 4.308269 5.348276 14 H 4.560750 2.263206 5.973798 4.917995 2.685794 15 S 4.629183 3.136108 5.827327 4.836347 2.754495 16 O 4.756054 2.067043 5.390298 3.771264 1.452077 17 H 4.847212 1.804966 4.777380 2.501068 1.105665 18 H 4.062895 3.805879 5.912205 5.546515 3.837230 19 O 4.408775 4.401133 5.676496 5.222264 3.800012 11 12 13 14 15 11 C 0.000000 12 H 2.760493 0.000000 13 H 4.656662 2.482262 0.000000 14 H 1.100636 3.619140 5.488050 0.000000 15 S 1.900875 4.012985 5.500474 2.465499 0.000000 16 O 2.630140 4.785310 5.771517 2.797576 1.666050 17 H 3.834953 5.541876 5.912710 3.763302 3.586859 18 H 1.098004 2.465364 4.755306 1.766556 2.501952 19 O 2.718091 3.805135 5.076806 3.606283 1.451949 16 17 18 19 16 O 0.000000 17 H 2.012425 0.000000 18 H 3.617882 4.929789 0.000000 19 O 2.757810 4.526074 2.946801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774451 0.8571178 0.7101716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9802119293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667072931223E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001036570 0.000571405 0.002309578 2 6 -0.000509713 -0.000043752 0.000433421 3 6 -0.002624138 -0.002506422 -0.004801696 4 6 -0.002643926 -0.002868460 -0.005661145 5 6 0.000131727 -0.000872711 0.000151842 6 6 0.001640796 0.000715226 0.002174402 7 1 0.000305812 0.000246086 -0.000302445 8 1 0.000169598 0.000139262 0.000336989 9 1 0.000022845 0.000048332 0.000210180 10 6 -0.000376406 0.000367694 -0.004064547 11 6 -0.003475896 -0.003193828 -0.005958573 12 1 0.000170151 -0.000037623 0.000151453 13 1 0.000269636 0.000128472 0.000348631 14 1 0.000144214 -0.000645570 -0.000035174 15 16 0.000317627 -0.001360335 0.016477213 16 8 -0.000385556 0.003478221 -0.001913086 17 1 0.000168451 -0.000030312 -0.000412716 18 1 -0.000215533 -0.000433871 -0.000724803 19 8 0.005853742 0.006298187 0.001280474 ------------------------------------------------------------------- Cartesian Forces: Max 0.016477213 RMS 0.003080900 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 = 0.000001044 at pt 33 Maximum DWI gradient std dev = 0.003710345 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51233 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829398 0.146202 -0.713969 2 6 0 1.941032 1.188438 -0.445598 3 6 0 0.777350 0.933655 0.290952 4 6 0 0.527179 -0.355287 0.806241 5 6 0 1.459147 -1.381402 0.585019 6 6 0 2.585180 -1.135211 -0.200592 7 1 0 -0.685687 2.143372 1.373165 8 1 0 3.705435 0.323175 -1.335070 9 1 0 2.127589 2.183665 -0.845820 10 6 0 -0.365719 1.895431 0.343900 11 6 0 -0.832001 -0.627005 1.330379 12 1 0 1.274231 -2.379090 0.978425 13 1 0 3.273524 -1.948533 -0.428586 14 1 0 -1.130959 0.039638 2.154820 15 16 0 -1.970372 -0.289782 -0.129229 16 8 0 -1.503839 1.304180 -0.329851 17 1 0 -0.198414 2.830522 -0.222625 18 1 0 -0.970586 -1.656685 1.689860 19 8 0 -1.716867 -1.320498 -1.121532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395519 0.000000 3 C 2.416785 1.400563 0.000000 4 C 2.804058 2.439092 1.410490 0.000000 5 C 2.428689 2.810421 2.431217 1.403715 0.000000 6 C 1.401862 2.423696 2.791070 2.420199 1.394899 7 H 4.549796 3.334584 2.185195 2.834739 4.200657 8 H 1.088360 2.157072 3.404455 3.891894 3.411471 9 H 2.158976 1.088788 2.162850 3.425916 3.899208 10 C 3.793107 2.538552 1.494799 2.465109 3.758446 11 C 4.264159 3.760271 2.471048 1.481864 2.524686 12 H 3.414651 3.898682 3.419619 2.164142 1.088275 13 H 2.160233 3.408286 3.880158 3.406705 2.154296 14 H 4.891394 4.185576 2.813346 2.173489 3.345487 15 S 4.854873 4.193365 3.036993 2.667800 3.669249 16 O 4.501710 3.448757 2.393012 2.858246 4.102271 17 H 4.076106 2.706175 2.194078 3.425555 4.597837 18 H 4.844448 4.597002 3.423753 2.172031 2.683293 19 O 4.794355 4.486855 3.646565 3.111862 3.605980 6 7 8 9 10 6 C 0.000000 7 H 4.891257 0.000000 8 H 2.160765 5.470796 0.000000 9 H 3.411840 3.583301 2.488049 0.000000 10 C 4.264865 1.106003 4.676027 2.777607 0.000000 11 C 3.778792 2.774568 5.347503 4.625461 2.748316 12 H 2.157754 4.944670 4.308741 4.987467 4.622077 13 H 1.089629 5.972047 2.483732 4.308401 5.349475 14 H 4.553891 2.288001 5.970799 4.921264 2.703515 15 S 4.633886 3.134939 5.834772 4.839910 2.752075 16 O 4.763131 2.067337 5.395310 3.771868 1.448735 17 H 4.845196 1.804482 4.771202 2.493409 1.106045 18 H 4.060692 3.823858 5.910603 5.547671 3.846427 19 O 4.403416 4.391496 5.669975 5.209129 3.783555 11 12 13 14 15 11 C 0.000000 12 H 2.762225 0.000000 13 H 4.657867 2.482383 0.000000 14 H 1.101586 3.608198 5.479624 0.000000 15 S 1.881505 4.014917 5.508132 2.455608 0.000000 16 O 2.633858 4.795387 5.780405 2.812774 1.672907 17 H 3.842882 5.545382 5.910680 3.782977 3.589547 18 H 1.099397 2.463172 4.752416 1.766187 2.485373 19 O 2.697366 3.804879 5.077263 3.595516 1.453033 16 17 18 19 16 O 0.000000 17 H 2.011305 0.000000 18 H 3.623577 4.938509 0.000000 19 O 2.749740 4.510509 2.928119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848503 0.8585487 0.7100771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1416050734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680215340832E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318218 0.000469398 0.002179684 2 6 -0.000264832 -0.000273997 0.000025214 3 6 -0.002055498 -0.002047297 -0.004029209 4 6 -0.001895619 -0.002351120 -0.004606886 5 6 0.000189197 -0.000899326 -0.000340836 6 6 0.001763084 0.000506894 0.002130324 7 1 0.000219054 0.000198401 -0.000287685 8 1 0.000211625 0.000115851 0.000358301 9 1 0.000027174 0.000014565 0.000135794 10 6 -0.000180502 0.000248434 -0.003585558 11 6 -0.001442537 -0.003070357 -0.002901126 12 1 0.000122126 -0.000045212 0.000072595 13 1 0.000294062 0.000125689 0.000374977 14 1 0.000227193 -0.000585229 0.000085266 15 16 -0.002254661 -0.000193088 0.012205309 16 8 -0.001540238 0.002183223 -0.001631949 17 1 0.000116033 -0.000057710 -0.000396296 18 1 -0.000046053 -0.000387483 -0.000496195 19 8 0.005192172 0.006048362 0.000708277 ------------------------------------------------------------------- Cartesian Forces: Max 0.012205309 RMS 0.002417554 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 = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.003715119 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.77686 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833574 0.147365 -0.707810 2 6 0 1.940498 1.187407 -0.445986 3 6 0 0.772068 0.928214 0.280274 4 6 0 0.522694 -0.361339 0.794536 5 6 0 1.459830 -1.383973 0.583570 6 6 0 2.590503 -1.133959 -0.194666 7 1 0 -0.679253 2.149600 1.364036 8 1 0 3.713433 0.326937 -1.322797 9 1 0 2.128428 2.183780 -0.842652 10 6 0 -0.366369 1.895630 0.334006 11 6 0 -0.834406 -0.635295 1.324542 12 1 0 1.277717 -2.381071 0.979594 13 1 0 3.284037 -1.944741 -0.415921 14 1 0 -1.123059 0.022369 2.160308 15 16 0 -1.973589 -0.289551 -0.117684 16 8 0 -1.507936 1.307888 -0.332789 17 1 0 -0.195420 2.828144 -0.236220 18 1 0 -0.970506 -1.669142 1.675892 19 8 0 -1.706493 -1.307812 -1.120644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.415749 1.399951 0.000000 4 C 2.802854 2.438787 1.410532 0.000000 5 C 2.428956 2.811231 2.431298 1.403036 0.000000 6 C 1.401496 2.423718 2.790131 2.418945 1.395198 7 H 4.543285 3.326423 2.184641 2.841447 4.203681 8 H 1.088397 2.156967 3.403381 3.890712 3.411770 9 H 2.159258 1.088770 2.162665 3.425843 3.899998 10 C 3.792287 2.536060 1.494931 2.469095 3.762058 11 C 4.265804 3.762592 2.473017 1.482456 2.524495 12 H 3.414822 3.899435 3.419955 2.164168 1.088212 13 H 2.159866 3.408277 3.879245 3.405493 2.154338 14 H 4.888422 4.187536 2.818969 2.172802 3.336947 15 S 4.862916 4.196339 3.029844 2.658707 3.671223 16 O 4.509564 3.452394 2.391322 2.860182 4.110166 17 H 4.072318 2.701511 2.193749 3.427965 4.599329 18 H 4.842805 4.597411 3.424992 2.171815 2.679743 19 O 4.785413 4.470103 3.620172 3.087555 3.596630 6 7 8 9 10 6 C 0.000000 7 H 4.889030 0.000000 8 H 2.160525 5.462313 0.000000 9 H 3.411860 3.571234 2.488101 0.000000 10 C 4.266262 1.106056 4.674460 2.773367 0.000000 11 C 3.779769 2.789493 5.349498 4.628423 2.757862 12 H 2.158143 4.950203 4.308947 4.988201 4.627091 13 H 1.089638 5.969886 2.483410 4.308388 5.351290 14 H 4.546816 2.314330 5.967951 4.925610 2.723429 15 S 4.642185 3.133729 5.845902 4.844531 2.749945 16 O 4.772724 2.067465 5.404173 3.774956 1.446801 17 H 4.843691 1.804255 4.766111 2.486611 1.106328 18 H 4.057856 3.842508 5.908956 5.549006 3.856584 19 O 4.399072 4.379789 5.664704 5.193757 3.764835 11 12 13 14 15 11 C 0.000000 12 H 2.761844 0.000000 13 H 4.658908 2.482572 0.000000 14 H 1.101975 3.596434 5.470738 0.000000 15 S 1.870105 4.018639 5.520074 2.451519 0.000000 16 O 2.641279 4.805272 5.792194 2.831294 1.677771 17 H 3.852232 5.548356 5.909259 3.804764 3.591094 18 H 1.100368 2.458899 4.748976 1.766109 2.475148 19 O 2.681744 3.803734 5.080128 3.588095 1.454002 16 17 18 19 16 O 0.000000 17 H 2.010771 0.000000 18 H 3.631300 4.947980 0.000000 19 O 2.738983 4.491289 2.914249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921983 0.8589573 0.7095851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2458331997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690972939578E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 0.001538391 0.000376583 0.002083550 2 6 -0.000129199 -0.000455802 -0.000254352 3 6 -0.001593718 -0.001727756 -0.003422513 4 6 -0.001233874 -0.001903859 -0.003560509 5 6 0.000290788 -0.000840118 -0.000633183 6 6 0.001878004 0.000348457 0.001990206 7 1 0.000172639 0.000156462 -0.000272159 8 1 0.000230665 0.000104304 0.000364024 9 1 0.000014757 -0.000015937 0.000058136 10 6 -0.000275343 -0.000082013 -0.003263886 11 6 -0.000389320 -0.002608098 -0.001274340 12 1 0.000082648 -0.000055657 -0.000002965 13 1 0.000291127 0.000114148 0.000364855 14 1 0.000257526 -0.000491751 0.000126490 15 16 -0.003413338 0.000421479 0.009258079 16 8 -0.002160878 0.001322035 -0.001070852 17 1 0.000057338 -0.000092683 -0.000386040 18 1 0.000030731 -0.000309664 -0.000342221 19 8 0.004351056 0.005739869 0.000237680 ------------------------------------------------------------------- Cartesian Forces: Max 0.009258079 RMS 0.002002730 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003855474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.04177 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839041 0.148471 -0.700917 2 6 0 1.940212 1.185712 -0.447208 3 6 0 0.767253 0.922749 0.269589 4 6 0 0.519372 -0.367105 0.783996 5 6 0 1.460949 -1.386712 0.581254 6 6 0 2.596982 -1.132920 -0.188247 7 1 0 -0.673030 2.155454 1.354103 8 1 0 3.723401 0.330991 -1.308583 9 1 0 2.128773 2.182799 -0.841763 10 6 0 -0.367418 1.894859 0.323461 11 6 0 -0.834787 -0.643187 1.321441 12 1 0 1.280509 -2.383623 0.978416 13 1 0 3.296024 -1.940971 -0.402005 14 1 0 -1.113529 0.006167 2.167089 15 16 0 -1.978160 -0.288824 -0.107203 16 8 0 -1.513914 1.310486 -0.334748 17 1 0 -0.193867 2.824208 -0.251617 18 1 0 -0.968696 -1.680742 1.664618 19 8 0 -1.696573 -1.293861 -1.120683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395754 0.000000 3 C 2.415304 1.399565 0.000000 4 C 2.802080 2.438420 1.410597 0.000000 5 C 2.428968 2.811547 2.431453 1.402595 0.000000 6 C 1.401209 2.423729 2.789856 2.418304 1.395390 7 H 4.537150 3.318758 2.184067 2.847832 4.206912 8 H 1.088423 2.156913 3.402883 3.889991 3.411843 9 H 2.159354 1.088765 2.162536 3.425678 3.900304 10 C 3.792176 2.534162 1.495118 2.472846 3.765381 11 C 4.267747 3.764786 2.474890 1.482840 2.524106 12 H 3.414774 3.899714 3.420229 2.164134 1.088176 13 H 2.159618 3.408286 3.878996 3.404916 2.154414 14 H 4.885542 4.189417 2.824530 2.172243 3.329102 15 S 4.873310 4.200417 3.024430 2.652929 3.675161 16 O 4.520241 3.458208 2.391503 2.863590 4.118707 17 H 4.069394 2.697632 2.193389 3.430114 4.600428 18 H 4.841553 4.597621 3.426047 2.171517 2.676436 19 O 4.777899 4.452871 3.593975 3.065468 3.588197 6 7 8 9 10 6 C 0.000000 7 H 4.887251 0.000000 8 H 2.160326 5.454096 0.000000 9 H 3.411788 3.559870 2.487961 0.000000 10 C 4.268132 1.106134 4.673761 2.769770 0.000000 11 C 3.781009 2.803502 5.351927 4.631234 2.766961 12 H 2.158346 4.955873 4.308969 4.988468 4.631418 13 H 1.089632 5.968082 2.483213 4.308287 5.353568 14 H 4.540156 2.339748 5.965039 4.929851 2.742773 15 S 4.653063 3.132615 5.859632 4.849268 2.747441 16 O 4.784471 2.067191 5.416385 3.779836 1.445401 17 H 4.842697 1.804208 4.762173 2.480793 1.106583 18 H 4.055524 3.860083 5.907857 5.550064 3.865897 19 O 4.396584 4.366919 5.661410 5.176701 3.744347 11 12 13 14 15 11 C 0.000000 12 H 2.760663 0.000000 13 H 4.660269 2.482700 0.000000 14 H 1.102033 3.585451 5.462210 0.000000 15 S 1.863840 4.023143 5.534755 2.450920 0.000000 16 O 2.649719 4.814524 5.806203 2.849692 1.680801 17 H 3.861103 5.550520 5.908374 3.825869 3.591034 18 H 1.101010 2.454351 4.746207 1.766102 2.468968 19 O 2.670210 3.802212 5.085398 3.583219 1.454831 16 17 18 19 16 O 0.000000 17 H 2.010172 0.000000 18 H 3.638980 4.956501 0.000000 19 O 2.726477 4.468992 2.904718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998491 0.8584704 0.7087686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3107129911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700172355742E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001662068 0.000317954 0.001992985 2 6 -0.000047014 -0.000575485 -0.000440887 3 6 -0.001237028 -0.001504904 -0.002953475 4 6 -0.000760004 -0.001561738 -0.002742589 5 6 0.000391938 -0.000751054 -0.000733261 6 6 0.001912033 0.000251008 0.001836008 7 1 0.000151509 0.000126652 -0.000255069 8 1 0.000233235 0.000097545 0.000358934 9 1 -0.000000271 -0.000037828 -0.000005090 10 6 -0.000342948 -0.000331187 -0.002971188 11 6 0.000061999 -0.002050543 -0.000592047 12 1 0.000058976 -0.000061915 -0.000051702 13 1 0.000273074 0.000100134 0.000337550 14 1 0.000245964 -0.000384291 0.000116543 15 16 -0.003636017 0.000556847 0.007325914 16 8 -0.002495944 0.000793481 -0.000481952 17 1 0.000016692 -0.000117772 -0.000369924 18 1 0.000050441 -0.000232804 -0.000239888 19 8 0.003461295 0.005365899 -0.000130862 ------------------------------------------------------------------- Cartesian Forces: Max 0.007325914 RMS 0.001719113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004224524 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 5.30705 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845584 0.149549 -0.693404 2 6 0 1.940133 1.183460 -0.449174 3 6 0 0.762943 0.917257 0.258941 4 6 0 0.517074 -0.372565 0.774572 5 6 0 1.462549 -1.389482 0.578512 6 6 0 2.604362 -1.132018 -0.181455 7 1 0 -0.666497 2.161129 1.343701 8 1 0 3.734863 0.335326 -1.292879 9 1 0 2.128536 2.180828 -0.843130 10 6 0 -0.368726 1.893269 0.312501 11 6 0 -0.834095 -0.650149 1.319585 12 1 0 1.282904 -2.386582 0.975521 13 1 0 3.308853 -1.937325 -0.387446 14 1 0 -1.103470 -0.007854 2.173549 15 16 0 -1.983352 -0.288008 -0.097538 16 8 0 -1.521414 1.312295 -0.335347 17 1 0 -0.193465 2.818936 -0.268425 18 1 0 -0.966316 -1.690719 1.655623 19 8 0 -1.687750 -1.279093 -1.121692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395873 0.000000 3 C 2.415312 1.399310 0.000000 4 C 2.801699 2.438005 1.410662 0.000000 5 C 2.428821 2.811451 2.431587 1.402313 0.000000 6 C 1.400961 2.423698 2.790036 2.418166 1.395556 7 H 4.531111 3.311308 2.183396 2.853832 4.210129 8 H 1.088439 2.156901 3.402807 3.889682 3.411814 9 H 2.159322 1.088778 2.162409 3.425432 3.900219 10 C 3.792650 2.532748 1.495374 2.476319 3.768392 11 C 4.269857 3.766560 2.476339 1.483155 2.523961 12 H 3.414562 3.899604 3.420409 2.164056 1.088162 13 H 2.159461 3.408300 3.879190 3.404819 2.154541 14 H 4.882543 4.190636 2.829320 2.171708 3.322272 15 S 4.885195 4.205069 3.020244 2.649501 3.680288 16 O 4.533306 3.465814 2.393224 2.868120 4.127805 17 H 4.067192 2.694382 2.192992 3.431966 4.601137 18 H 4.840980 4.597665 3.426747 2.171226 2.674003 19 O 4.772376 4.435988 3.568753 3.046122 3.581517 6 7 8 9 10 6 C 0.000000 7 H 4.885636 0.000000 8 H 2.160183 5.445831 0.000000 9 H 3.411623 3.548919 2.487657 0.000000 10 C 4.270317 1.106250 4.673743 2.766675 0.000000 11 C 3.782633 2.816372 5.354578 4.633459 2.774844 12 H 2.158420 4.961592 4.308888 4.988368 4.635149 13 H 1.089615 5.966373 2.483190 4.308130 5.356115 14 H 4.534072 2.363066 5.961825 4.933208 2.760003 15 S 4.665460 3.132019 5.874978 4.853728 2.744652 16 O 4.797956 2.066544 5.431371 3.786070 1.444274 17 H 4.842049 1.804278 4.759158 2.475713 1.106821 18 H 4.054225 3.876070 5.907588 5.550742 3.873765 19 O 4.396352 4.353877 5.660423 5.158748 3.722984 11 12 13 14 15 11 C 0.000000 12 H 2.759578 0.000000 13 H 4.662060 2.482736 0.000000 14 H 1.101980 3.576088 5.454370 0.000000 15 S 1.860155 4.027890 5.550832 2.451635 0.000000 16 O 2.657517 4.823305 5.821876 2.865664 1.682531 17 H 3.868686 5.551980 5.907827 3.844748 3.589707 18 H 1.101449 2.450664 4.744683 1.766096 2.464860 19 O 2.661603 3.801266 5.092979 3.579951 1.455514 16 17 18 19 16 O 0.000000 17 H 2.009452 0.000000 18 H 3.645571 4.963491 0.000000 19 O 2.713171 4.444637 2.898859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079001 0.8572906 0.7076896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491839693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708219200385E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001686600 0.000280933 0.001888724 2 6 0.000014697 -0.000631698 -0.000556945 3 6 -0.000966314 -0.001328773 -0.002597099 4 6 -0.000449114 -0.001303629 -0.002178870 5 6 0.000466796 -0.000654647 -0.000702061 6 6 0.001866245 0.000199293 0.001705126 7 1 0.000145663 0.000109109 -0.000238516 8 1 0.000224285 0.000090791 0.000345960 9 1 -0.000009730 -0.000051444 -0.000047844 10 6 -0.000343602 -0.000454431 -0.002691292 11 6 0.000239769 -0.001557906 -0.000346444 12 1 0.000048057 -0.000060808 -0.000071416 13 1 0.000249773 0.000087703 0.000308845 14 1 0.000218694 -0.000285111 0.000088829 15 16 -0.003426542 0.000429327 0.005965995 16 8 -0.002621626 0.000506452 0.000063405 17 1 -0.000007120 -0.000131632 -0.000349350 18 1 0.000049668 -0.000170950 -0.000167260 19 8 0.002613801 0.004927420 -0.000419786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965995 RMS 0.001497134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004553837 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.57250 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852930 0.150613 -0.685400 2 6 0 1.940268 1.180804 -0.451776 3 6 0 0.759099 0.911758 0.248244 4 6 0 0.515560 -0.377751 0.765919 5 6 0 1.464612 -1.392189 0.575726 6 6 0 2.612398 -1.131165 -0.174271 7 1 0 -0.659185 2.166962 1.333014 8 1 0 3.747373 0.339839 -1.276065 9 1 0 2.127911 2.178086 -0.846381 10 6 0 -0.370075 1.891158 0.301281 11 6 0 -0.832823 -0.656125 1.318157 12 1 0 1.285237 -2.389697 0.971823 13 1 0 3.322189 -1.933769 -0.372356 14 1 0 -1.093409 -0.019412 2.178936 15 16 0 -1.988735 -0.287381 -0.088545 16 8 0 -1.530081 1.313651 -0.334352 17 1 0 -0.193850 2.812635 -0.286405 18 1 0 -0.963794 -1.698982 1.648570 19 8 0 -1.680399 -1.263893 -1.123671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396003 0.000000 3 C 2.415607 1.399134 0.000000 4 C 2.801570 2.437554 1.410721 0.000000 5 C 2.428602 2.811104 2.431700 1.402126 0.000000 6 C 1.400737 2.423627 2.790478 2.418330 1.395722 7 H 4.524887 3.303807 2.182611 2.859578 4.213259 8 H 1.088449 2.156920 3.402997 3.889634 3.411752 9 H 2.159216 1.088804 2.162276 3.425127 3.899900 10 C 3.793520 2.531676 1.495684 2.479554 3.771175 11 C 4.271983 3.767892 2.477335 1.483440 2.524123 12 H 3.414268 3.899254 3.420525 2.163961 1.088159 13 H 2.159363 3.408310 3.879638 3.405000 2.154707 14 H 4.879233 4.190986 2.833096 2.171129 3.316363 15 S 4.897938 4.210056 3.016945 2.647597 3.686118 16 O 4.548261 3.474876 2.396098 2.873341 4.137391 17 H 4.065517 2.691595 2.192555 3.433542 4.601556 18 H 4.841053 4.597630 3.427133 2.170993 2.672502 19 O 4.769065 4.420093 3.544963 3.029527 3.577081 6 7 8 9 10 6 C 0.000000 7 H 4.883933 0.000000 8 H 2.160087 5.437226 0.000000 9 H 3.411393 3.538049 2.487255 0.000000 10 C 4.272672 1.106401 4.674183 2.763945 0.000000 11 C 3.784514 2.828461 5.357250 4.635075 2.781515 12 H 2.158423 4.967331 4.308768 4.988046 4.638470 13 H 1.089593 5.964529 2.483297 4.307940 5.358793 14 H 4.528419 2.384190 5.958126 4.935427 2.774721 15 S 4.678648 3.132464 5.891227 4.857944 2.741908 16 O 4.812783 2.065602 5.448547 3.793459 1.443316 17 H 4.841608 1.804424 4.756826 2.471195 1.107046 18 H 4.053925 3.890744 5.908077 5.551133 3.880309 19 O 4.398532 4.341537 5.661792 5.140753 3.701592 11 12 13 14 15 11 C 0.000000 12 H 2.758876 0.000000 13 H 4.664153 2.482712 0.000000 14 H 1.101930 3.568379 5.447142 0.000000 15 S 1.857664 4.032742 5.567500 2.452526 0.000000 16 O 2.664015 4.831863 5.838810 2.878256 1.683475 17 H 3.874946 5.552936 5.907476 3.861036 3.587598 18 H 1.101761 2.448104 4.744356 1.766082 2.461847 19 O 2.655239 3.801779 5.102851 3.577779 1.456068 16 17 18 19 16 O 0.000000 17 H 2.008673 0.000000 18 H 3.650838 4.969068 0.000000 19 O 2.699880 4.419154 2.896229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162330 0.8555862 0.7063869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3670195048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715328874563E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001633201 0.000251888 0.001764241 2 6 0.000068951 -0.000638947 -0.000620904 3 6 -0.000759828 -0.001174321 -0.002323511 4 6 -0.000252448 -0.001099338 -0.001802629 5 6 0.000513842 -0.000555884 -0.000599542 6 6 0.001769685 0.000174365 0.001602673 7 1 0.000147689 0.000099907 -0.000224197 8 1 0.000207710 0.000082597 0.000326550 9 1 -0.000012304 -0.000058549 -0.000072537 10 6 -0.000298220 -0.000482598 -0.002427492 11 6 0.000308185 -0.001181462 -0.000273880 12 1 0.000044515 -0.000054095 -0.000070222 13 1 0.000225890 0.000078365 0.000284884 14 1 0.000189606 -0.000205707 0.000060030 15 16 -0.003065408 0.000215767 0.004910774 16 8 -0.002600920 0.000363997 0.000543525 17 1 -0.000020661 -0.000137662 -0.000326914 18 1 0.000045326 -0.000125574 -0.000115283 19 8 0.001855189 0.004447249 -0.000635567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910774 RMS 0.001311037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005019670 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83802 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860816 0.151656 -0.677055 2 6 0 1.940645 1.177882 -0.454915 3 6 0 0.755673 0.906296 0.237404 4 6 0 0.514621 -0.382671 0.757721 5 6 0 1.467107 -1.394751 0.573188 6 6 0 2.620899 -1.130297 -0.166631 7 1 0 -0.650759 2.173253 1.322131 8 1 0 3.760525 0.344393 -1.258523 9 1 0 2.127171 2.174790 -0.851079 10 6 0 -0.371278 1.888796 0.289901 11 6 0 -0.831192 -0.661283 1.316748 12 1 0 1.287755 -2.392719 0.968132 13 1 0 3.335866 -1.930226 -0.356628 14 1 0 -1.083567 -0.028746 2.183028 15 16 0 -1.994091 -0.287068 -0.080187 16 8 0 -1.539604 1.314789 -0.331615 17 1 0 -0.194771 2.805559 -0.305427 18 1 0 -0.961188 -1.705787 1.643074 19 8 0 -1.674726 -1.248591 -1.126565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.416059 1.399008 0.000000 4 C 2.801556 2.437079 1.410770 0.000000 5 C 2.428355 2.810636 2.431812 1.401995 0.000000 6 C 1.400534 2.423539 2.791061 2.418631 1.395888 7 H 4.518269 3.296063 2.181711 2.865207 4.216269 8 H 1.088453 2.156955 3.403332 3.889698 3.411679 9 H 2.159072 1.088836 2.162146 3.424786 3.899467 10 C 3.794614 2.530838 1.496022 2.482586 3.773804 11 C 4.273996 3.768873 2.477989 1.483695 2.524488 12 H 3.413942 3.898784 3.420611 2.163864 1.088158 13 H 2.159301 3.408319 3.880223 3.405309 2.154891 14 H 4.875528 4.190531 2.835941 2.170477 3.311116 15 S 4.911094 4.215287 3.014330 2.646671 3.692391 16 O 4.564636 3.485123 2.399781 2.878865 4.147359 17 H 4.064224 2.689179 2.192079 3.434869 4.601783 18 H 4.841570 4.597579 3.427316 2.170829 2.671706 19 O 4.768007 4.405654 3.522895 3.015558 3.575141 6 7 8 9 10 6 C 0.000000 7 H 4.881966 0.000000 8 H 2.160020 5.428068 0.000000 9 H 3.411134 3.527001 2.486807 0.000000 10 C 4.275099 1.106581 4.674890 2.761499 0.000000 11 C 3.786466 2.840278 5.359783 4.636237 2.787264 12 H 2.158395 4.973053 4.308639 4.987613 4.641526 13 H 1.089571 5.962378 2.483474 4.307736 5.361516 14 H 4.522983 2.403594 5.953884 4.936619 2.787158 15 S 4.692189 3.134360 5.907861 4.862080 2.739502 16 O 4.828608 2.064432 5.467376 3.801932 1.442481 17 H 4.841304 1.804627 4.755008 2.467189 1.107260 18 H 4.054327 3.904653 5.909067 5.551363 3.885884 19 O 4.403165 4.330546 5.665418 5.123460 3.680835 11 12 13 14 15 11 C 0.000000 12 H 2.758504 0.000000 13 H 4.666346 2.482669 0.000000 14 H 1.101924 3.561954 5.440301 0.000000 15 S 1.855748 4.037729 5.584338 2.453146 0.000000 16 O 2.669046 4.840343 5.856703 2.887297 1.683959 17 H 3.880139 5.553551 5.907257 3.875003 3.585055 18 H 1.101987 2.446460 4.744877 1.766067 2.459529 19 O 2.650709 3.804350 5.115023 3.576436 1.456512 16 17 18 19 16 O 0.000000 17 H 2.007898 0.000000 18 H 3.654838 4.973559 0.000000 19 O 2.687214 4.393252 2.896389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246718 0.8534792 0.7048864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3664263756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721646078333E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530487 0.000224647 0.001621718 2 6 0.000117117 -0.000616421 -0.000648567 3 6 -0.000599399 -0.001033462 -0.002101836 4 6 -0.000128446 -0.000929585 -0.001541879 5 6 0.000540427 -0.000456916 -0.000466420 6 6 0.001648938 0.000163937 0.001520765 7 1 0.000152284 0.000094988 -0.000213018 8 1 0.000187028 0.000073314 0.000301999 9 1 -0.000010153 -0.000061084 -0.000084592 10 6 -0.000232631 -0.000455828 -0.002184259 11 6 0.000331288 -0.000916336 -0.000270564 12 1 0.000044434 -0.000044568 -0.000057267 13 1 0.000203060 0.000071925 0.000265889 14 1 0.000162807 -0.000148196 0.000035569 15 16 -0.002678434 0.000015754 0.004039037 16 8 -0.002487363 0.000297872 0.000948157 17 1 -0.000028906 -0.000139413 -0.000303985 18 1 0.000041980 -0.000094079 -0.000080547 19 8 0.001205481 0.003953452 -0.000780200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039037 RMS 0.001152047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005771501 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.10356 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869021 0.152660 -0.668529 2 6 0 1.941284 1.174796 -0.458505 3 6 0 0.752631 0.900920 0.226388 4 6 0 0.514110 -0.387314 0.749776 5 6 0 1.470012 -1.397090 0.571106 6 6 0 2.629733 -1.129363 -0.158487 7 1 0 -0.641051 2.180202 1.311079 8 1 0 3.773962 0.348857 -1.240647 9 1 0 2.126528 2.171107 -0.856861 10 6 0 -0.372214 1.886376 0.278430 11 6 0 -0.829318 -0.665858 1.315125 12 1 0 1.290626 -2.395447 0.965045 13 1 0 3.349793 -1.926629 -0.340140 14 1 0 -1.074070 -0.036350 2.185847 15 16 0 -1.999311 -0.287082 -0.072484 16 8 0 -1.549721 1.315856 -0.327065 17 1 0 -0.196082 2.797880 -0.325401 18 1 0 -0.958449 -1.711512 1.638651 19 8 0 -1.670821 -1.233468 -1.130265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.416584 1.398922 0.000000 4 C 2.801565 2.436587 1.410807 0.000000 5 C 2.428094 2.810123 2.431937 1.401898 0.000000 6 C 1.400351 2.423453 2.791719 2.418974 1.396042 7 H 4.511139 3.287966 2.180702 2.870818 4.219142 8 H 1.088453 2.156996 3.403735 3.889777 3.411592 9 H 2.158910 1.088869 2.162035 3.424426 3.898990 10 C 3.795801 2.530156 1.496364 2.485438 3.776321 11 C 4.275811 3.769616 2.478448 1.483915 2.524913 12 H 3.413611 3.898267 3.420685 2.163773 1.088156 13 H 2.159264 3.408335 3.880881 3.405657 2.155077 14 H 4.871463 4.189491 2.838096 2.169745 3.306261 15 S 4.924358 4.220709 3.012284 2.646402 3.698990 16 O 4.582019 3.496325 2.404018 2.884401 4.157592 17 H 4.063223 2.687089 2.191571 3.435963 4.601887 18 H 4.842286 4.597531 3.427401 2.170720 2.671317 19 O 4.769141 4.392982 3.502747 3.004072 3.575788 6 7 8 9 10 6 C 0.000000 7 H 4.879638 0.000000 8 H 2.159969 5.418253 0.000000 9 H 3.410871 3.515614 2.486348 0.000000 10 C 4.277530 1.106783 4.675718 2.759288 0.000000 11 C 3.788324 2.852283 5.362071 4.637124 2.792414 12 H 2.158355 4.978722 4.308507 4.987132 4.644403 13 H 1.089549 5.959817 2.483680 4.307530 5.364230 14 H 4.517603 2.421946 5.949173 4.937080 2.797805 15 S 4.705835 3.137930 5.924500 4.866260 2.737609 16 O 4.845136 2.063078 5.487378 3.811423 1.441749 17 H 4.841108 1.804880 4.753592 2.463698 1.107463 18 H 4.055077 3.918352 5.910261 5.551521 3.890844 19 O 4.410210 4.321310 5.671119 5.107419 3.661178 11 12 13 14 15 11 C 0.000000 12 H 2.758296 0.000000 13 H 4.668448 2.482633 0.000000 14 H 1.101971 3.556330 5.433629 0.000000 15 S 1.854135 4.042939 5.601131 2.453365 0.000000 16 O 2.672631 4.848802 5.875296 2.892996 1.684147 17 H 3.884558 5.553935 5.907150 3.887170 3.582261 18 H 1.102151 2.445373 4.745823 1.766058 2.457718 19 O 2.647686 3.809289 5.129457 3.575724 1.456863 16 17 18 19 16 O 0.000000 17 H 2.007171 0.000000 18 H 3.657676 4.977280 0.000000 19 O 2.675602 4.367427 2.898774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330623 0.8510588 0.7032093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485494792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727284571336E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402600 0.000198389 0.001467929 2 6 0.000156195 -0.000579434 -0.000652379 3 6 -0.000472670 -0.000905571 -0.001908771 4 6 -0.000048178 -0.000785908 -0.001346528 5 6 0.000554146 -0.000361272 -0.000326782 6 6 0.001521356 0.000161491 0.001449514 7 1 0.000156127 0.000091552 -0.000205101 8 1 0.000165072 0.000063855 0.000273954 9 1 -0.000006020 -0.000060787 -0.000089002 10 6 -0.000165060 -0.000404252 -0.001963707 11 6 0.000332181 -0.000739935 -0.000297008 12 1 0.000045721 -0.000034261 -0.000039357 13 1 0.000181795 0.000067674 0.000250123 14 1 0.000138902 -0.000109860 0.000016491 15 16 -0.002318642 -0.000129675 0.003301909 16 8 -0.002318567 0.000269955 0.001270447 17 1 -0.000034506 -0.000139320 -0.000281014 18 1 0.000039789 -0.000073286 -0.000060089 19 8 0.000669757 0.003470643 -0.000860630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470643 RMS 0.001016345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006831616 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.36912 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877368 0.153612 -0.659984 2 6 0 1.942178 1.171615 -0.462478 3 6 0 0.749945 0.895668 0.215229 4 6 0 0.513931 -0.391674 0.741996 5 6 0 1.473319 -1.399139 0.569623 6 6 0 2.638804 -1.128324 -0.149826 7 1 0 -0.630042 2.187908 1.299850 8 1 0 3.787387 0.353137 -1.222816 9 1 0 2.126093 2.167151 -0.863467 10 6 0 -0.372814 1.884017 0.266925 11 6 0 -0.827275 -0.670086 1.313135 12 1 0 1.293958 -2.397739 0.962952 13 1 0 3.363896 -1.922918 -0.322838 14 1 0 -1.065016 -0.042801 2.187516 15 16 0 -2.004352 -0.287368 -0.065464 16 8 0 -1.560199 1.316937 -0.320728 17 1 0 -0.197695 2.789708 -0.346229 18 1 0 -0.955538 -1.716557 1.634767 19 8 0 -1.668683 -1.218749 -1.134624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396394 0.000000 3 C 2.417141 1.398876 0.000000 4 C 2.801556 2.436087 1.410828 0.000000 5 C 2.427822 2.809597 2.432078 1.401828 0.000000 6 C 1.400191 2.423378 2.792418 2.419315 1.396174 7 H 4.503469 3.279477 2.179599 2.876477 4.221879 8 H 1.088451 2.157038 3.404169 3.889825 3.411483 9 H 2.158740 1.088903 2.161952 3.424057 3.898498 10 C 3.796991 2.529572 1.496694 2.488128 3.778749 11 C 4.277388 3.770217 2.478832 1.484098 2.525284 12 H 3.413283 3.897734 3.420756 2.163691 1.088155 13 H 2.159248 3.408359 3.881583 3.406006 2.155253 14 H 4.867157 4.188137 2.839846 2.168943 3.301571 15 S 4.937519 4.226269 3.010733 2.646624 3.705882 16 O 4.600045 3.508256 2.408627 2.889766 4.167976 17 H 4.062444 2.685293 2.191037 3.436836 4.601903 18 H 4.842993 4.597470 3.427460 2.170644 2.671073 19 O 4.772340 4.382230 3.484627 2.994922 3.578990 6 7 8 9 10 6 C 0.000000 7 H 4.876916 0.000000 8 H 2.159926 5.407763 0.000000 9 H 3.410618 3.503805 2.485895 0.000000 10 C 4.279921 1.107001 4.676558 2.757261 0.000000 11 C 3.789979 2.864823 5.364059 4.637876 2.797237 12 H 2.158309 4.984319 4.308374 4.986630 4.647151 13 H 1.089528 5.956807 2.483894 4.307331 5.366896 14 H 4.512185 2.439922 5.944152 4.937161 2.807212 15 S 4.719451 3.143216 5.940871 4.870528 2.736295 16 O 4.862112 2.061566 5.508116 3.821802 1.441109 17 H 4.841000 1.805177 4.752490 2.460712 1.107656 18 H 4.055870 3.932297 5.911408 5.551649 3.895470 19 O 4.419553 4.314018 5.678670 5.092952 3.642906 11 12 13 14 15 11 C 0.000000 12 H 2.758086 0.000000 13 H 4.670322 2.482611 0.000000 14 H 1.102066 3.551063 5.426968 0.000000 15 S 1.852706 4.048475 5.617771 2.453177 0.000000 16 O 2.674873 4.857248 5.894351 2.895752 1.684110 17 H 3.888449 5.554151 5.907142 3.898104 3.579279 18 H 1.102269 2.444500 4.746822 1.766062 2.456292 19 O 2.645850 3.816685 5.146037 3.575455 1.457136 16 17 18 19 16 O 0.000000 17 H 2.006520 0.000000 18 H 3.659461 4.980471 0.000000 19 O 2.665314 4.342016 2.902742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412900 0.8483936 0.7013769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144583284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732339596209E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001265782 0.000174467 0.001310778 2 6 0.000183296 -0.000537467 -0.000641102 3 6 -0.000372177 -0.000792327 -0.001731072 4 6 0.000006000 -0.000665346 -0.001187769 5 6 0.000560080 -0.000273017 -0.000194298 6 6 0.001396487 0.000163677 0.001381427 7 1 0.000157470 0.000087990 -0.000199925 8 1 0.000143754 0.000055056 0.000244222 9 1 -0.000001920 -0.000058958 -0.000089173 10 6 -0.000105634 -0.000346386 -0.001765685 11 6 0.000320262 -0.000628087 -0.000334536 12 1 0.000047408 -0.000024367 -0.000020680 13 1 0.000162288 0.000064984 0.000235907 14 1 0.000117788 -0.000086271 0.000002504 15 16 -0.002005578 -0.000213301 0.002679578 16 8 -0.002118415 0.000260179 0.001507265 17 1 -0.000038623 -0.000138646 -0.000258063 18 1 0.000038014 -0.000060350 -0.000050367 19 8 0.000243719 0.003018170 -0.000889011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018170 RMS 0.000901043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008181240 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.63469 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885716 0.154512 -0.651563 2 6 0 1.943295 1.168378 -0.466775 3 6 0 0.747591 0.890558 0.204004 4 6 0 0.514025 -0.395759 0.734365 5 6 0 1.477025 -1.400856 0.568830 6 6 0 2.648044 -1.127147 -0.140670 7 1 0 -0.617831 2.196383 1.288418 8 1 0 3.800561 0.357188 -1.205364 9 1 0 2.125876 2.162998 -0.870724 10 6 0 -0.373060 1.881776 0.255430 11 6 0 -0.825126 -0.674178 1.310682 12 1 0 1.297828 -2.399515 0.962080 13 1 0 3.378117 -1.919042 -0.304746 14 1 0 -1.056480 -0.048655 2.188200 15 16 0 -2.009206 -0.287841 -0.059134 16 8 0 -1.570827 1.318080 -0.312724 17 1 0 -0.199554 2.781111 -0.367786 18 1 0 -0.952455 -1.721282 1.630921 19 8 0 -1.668237 -1.204591 -1.139488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.417713 1.398870 0.000000 4 C 2.801519 2.435585 1.410831 0.000000 5 C 2.427538 2.809066 2.432232 1.401782 0.000000 6 C 1.400053 2.423314 2.793144 2.419639 1.396278 7 H 4.495287 3.270606 2.178419 2.882234 4.224496 8 H 1.088446 2.157077 3.404619 3.889832 3.411349 9 H 2.158565 1.088934 2.161901 3.423683 3.897997 10 C 3.798118 2.529035 1.497003 2.490675 3.781100 11 C 4.278723 3.770745 2.479228 1.484245 2.525530 12 H 3.412959 3.897194 3.420822 2.163618 1.088153 13 H 2.159251 3.408391 3.882312 3.406342 2.155412 14 H 4.862760 4.186730 2.841448 2.168088 3.296885 15 S 4.950445 4.231904 3.009617 2.647259 3.713079 16 O 4.618384 3.520681 2.413471 2.894865 4.178415 17 H 4.061827 2.683749 2.190483 3.437503 4.601849 18 H 4.843541 4.597373 3.427529 2.170574 2.670784 19 O 4.777417 4.373407 3.468550 2.987942 3.584626 6 7 8 9 10 6 C 0.000000 7 H 4.873816 0.000000 8 H 2.159889 5.396645 0.000000 9 H 3.410379 3.491552 2.485458 0.000000 10 C 4.282241 1.107229 4.677328 2.755357 0.000000 11 C 3.791373 2.878123 5.365741 4.638589 2.801932 12 H 2.158255 4.989843 4.308237 4.986117 4.649804 13 H 1.089507 5.953360 2.484109 4.307143 5.369483 14 H 4.506693 2.458093 5.939009 4.937187 2.815889 15 S 4.732976 3.150110 5.956786 4.874853 2.735537 16 O 4.879304 2.059921 5.529188 3.832866 1.440554 17 H 4.840958 1.805512 4.751616 2.458178 1.107838 18 H 4.056492 3.946820 5.912336 5.551755 3.899962 19 O 4.431017 4.308678 5.687815 5.080175 3.626147 11 12 13 14 15 11 C 0.000000 12 H 2.757760 0.000000 13 H 4.671888 2.482601 0.000000 14 H 1.102198 3.545797 5.420219 0.000000 15 S 1.851405 4.054445 5.634216 2.452633 0.000000 16 O 2.675932 4.865678 5.913634 2.896056 1.683884 17 H 3.891994 5.554240 5.907211 3.908319 3.576111 18 H 1.102358 2.443588 4.747607 1.766086 2.455150 19 O 2.644902 3.826482 5.164583 3.575463 1.457345 16 17 18 19 16 O 0.000000 17 H 2.005961 0.000000 18 H 3.660309 4.983295 0.000000 19 O 2.656482 4.317218 2.907658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492796 0.8455393 0.6994129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654930337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736891120750E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129776 0.000154167 0.001157193 2 6 0.000197302 -0.000495476 -0.000620339 3 6 -0.000293220 -0.000694766 -0.001563253 4 6 0.000044017 -0.000566573 -0.001050868 5 6 0.000560414 -0.000195267 -0.000076370 6 6 0.001278705 0.000168798 0.001312176 7 1 0.000155654 0.000083501 -0.000196581 8 1 0.000124102 0.000047429 0.000214476 9 1 0.000001092 -0.000056402 -0.000087087 10 6 -0.000058603 -0.000292224 -0.001588662 11 6 0.000300620 -0.000560169 -0.000372019 12 1 0.000049034 -0.000015478 -0.000003545 13 1 0.000144599 0.000063378 0.000222178 14 1 0.000099355 -0.000073005 -0.000007108 15 16 -0.001741953 -0.000244182 0.002161573 16 8 -0.001902226 0.000257278 0.001660436 17 1 -0.000041712 -0.000137810 -0.000235167 18 1 0.000036067 -0.000052875 -0.000047679 19 8 -0.000083022 0.002609678 -0.000879356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609678 RMS 0.000803113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009791654 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.90029 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893958 0.155372 -0.643380 2 6 0 1.944575 1.165109 -0.471345 3 6 0 0.745535 0.885585 0.192807 4 6 0 0.514350 -0.399597 0.726902 5 6 0 1.481130 -1.402225 0.568770 6 6 0 2.657401 -1.125800 -0.131069 7 1 0 -0.604598 2.205568 1.276748 8 1 0 3.813307 0.361006 -1.188554 9 1 0 2.125822 2.158693 -0.878513 10 6 0 -0.372966 1.879668 0.243983 11 6 0 -0.822923 -0.678303 1.307723 12 1 0 1.302285 -2.400747 0.962528 13 1 0 3.392408 -1.914952 -0.285943 14 1 0 -1.048502 -0.054386 2.188082 15 16 0 -2.013888 -0.288408 -0.053473 16 8 0 -1.581411 1.319303 -0.303252 17 1 0 -0.201618 2.772126 -0.389928 18 1 0 -0.949231 -1.725986 1.626712 19 8 0 -1.669353 -1.191074 -1.144713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.418293 1.398904 0.000000 4 C 2.801464 2.435087 1.410814 0.000000 5 C 2.427241 2.808528 2.432390 1.401760 0.000000 6 C 1.399937 2.423257 2.793886 2.419949 1.396352 7 H 4.486657 3.261391 2.177187 2.888124 4.227016 8 H 1.088441 2.157111 3.405080 3.889808 3.411191 9 H 2.158383 1.088965 2.161880 3.423310 3.897486 10 C 3.799132 2.528495 1.497286 2.493109 3.783382 11 C 4.279839 3.771246 2.479686 1.484361 2.525623 12 H 3.412639 3.896647 3.420879 2.163553 1.088153 13 H 2.159271 3.408426 3.883058 3.406666 2.155552 14 H 4.858413 4.185479 2.843103 2.167193 3.292094 15 S 4.963052 4.237542 3.008875 2.648270 3.720608 16 O 4.636739 3.533357 2.418442 2.899663 4.188829 17 H 4.061309 2.682401 2.189913 3.437986 4.601733 18 H 4.843855 4.597216 3.427625 2.170492 2.670340 19 O 4.784146 4.366406 3.454440 2.982941 3.592513 6 7 8 9 10 6 C 0.000000 7 H 4.870380 0.000000 8 H 2.159858 5.384980 0.000000 9 H 3.410154 3.478870 2.485037 0.000000 10 C 4.284464 1.107461 4.677968 2.753506 0.000000 11 C 3.792497 2.892290 5.367140 4.639318 2.806639 12 H 2.158190 4.995305 4.308093 4.985593 4.652389 13 H 1.089486 5.949516 2.484321 4.306967 5.371964 14 H 4.501124 2.476888 5.933921 4.937414 2.824259 15 S 4.746387 3.158403 5.972132 4.879160 2.735262 16 O 4.896499 2.058163 5.550232 3.844357 1.440075 17 H 4.840953 1.805877 4.750887 2.456011 1.108009 18 H 4.056824 3.962116 5.912955 5.551832 3.904454 19 O 4.444383 4.305155 5.698284 5.069039 3.610893 11 12 13 14 15 11 C 0.000000 12 H 2.757259 0.000000 13 H 4.673123 2.482597 0.000000 14 H 1.102357 3.540282 5.413334 0.000000 15 S 1.850208 4.060941 5.650462 2.451796 0.000000 16 O 2.676000 4.874082 5.932923 2.894436 1.683496 17 H 3.895318 5.554231 5.907329 3.918229 3.572730 18 H 1.102427 2.442492 4.748030 1.766136 2.454210 19 O 2.644583 3.838542 5.184873 3.575617 1.457503 16 17 18 19 16 O 0.000000 17 H 2.005502 0.000000 18 H 3.660355 4.985858 0.000000 19 O 2.649109 4.293122 2.912989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569906 0.8425430 0.6973436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2033569224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741004625869E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999864 0.000138111 0.001012253 2 6 0.000199338 -0.000455599 -0.000593498 3 6 -0.000232141 -0.000612625 -0.001404033 4 6 0.000071128 -0.000487489 -0.000928861 5 6 0.000555732 -0.000129585 0.000023290 6 6 0.001169157 0.000175529 0.001240060 7 1 0.000150710 0.000077842 -0.000194073 8 1 0.000106519 0.000041136 0.000186019 9 1 0.000002710 -0.000053579 -0.000083777 10 6 -0.000024711 -0.000246223 -0.001430461 11 6 0.000276694 -0.000520080 -0.000402574 12 1 0.000050312 -0.000007839 0.000010949 13 1 0.000128641 0.000062502 0.000208440 14 1 0.000083512 -0.000066380 -0.000013220 15 16 -0.001522335 -0.000237377 0.001738725 16 8 -0.001680710 0.000254702 0.001736826 17 1 -0.000043950 -0.000136761 -0.000212476 18 1 0.000033725 -0.000048884 -0.000048908 19 8 -0.000324195 0.002252597 -0.000844679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252597 RMS 0.000719370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011623981 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.16591 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902018 0.156212 -0.635516 2 6 0 1.945953 1.161819 -0.476146 3 6 0 0.743738 0.880727 0.181727 4 6 0 0.514875 -0.403235 0.719639 5 6 0 1.485623 -1.403249 0.569443 6 6 0 2.666838 -1.124258 -0.121082 7 1 0 -0.590560 2.215361 1.264803 8 1 0 3.825510 0.364620 -1.172564 9 1 0 2.125840 2.154269 -0.886750 10 6 0 -0.372569 1.877676 0.232605 11 6 0 -0.820707 -0.682592 1.304256 12 1 0 1.307356 -2.401442 0.964300 13 1 0 3.406733 -1.910601 -0.266534 14 1 0 -1.041089 -0.060358 2.187343 15 16 0 -2.018420 -0.288989 -0.048425 16 8 0 -1.591783 1.320600 -0.292563 17 1 0 -0.203852 2.762779 -0.412506 18 1 0 -0.945914 -1.730891 1.621856 19 8 0 -1.671873 -1.178197 -1.150185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396676 0.000000 3 C 2.418880 1.398975 0.000000 4 C 2.801406 2.434601 1.410775 0.000000 5 C 2.426936 2.807977 2.432543 1.401764 0.000000 6 C 1.399842 2.423200 2.794633 2.420255 1.396398 7 H 4.477657 3.251885 2.175926 2.894172 4.229469 8 H 1.088435 2.157141 3.405552 3.889773 3.411014 9 H 2.158195 1.088995 2.161888 3.422940 3.896962 10 C 3.799998 2.527908 1.497543 2.495458 3.785605 11 C 4.280770 3.771750 2.480227 1.484452 2.525561 12 H 3.412324 3.896091 3.420924 2.163497 1.088155 13 H 2.159306 3.408458 3.883812 3.406984 2.155673 14 H 4.854228 4.184533 2.844951 2.166274 3.287132 15 S 4.975297 4.243117 3.008441 2.649633 3.728492 16 O 4.654853 3.546053 2.423447 2.904163 4.199147 17 H 4.060831 2.681190 2.189328 3.438308 4.601558 18 H 4.843911 4.596987 3.427746 2.170385 2.669700 19 O 4.792286 4.361040 3.442141 2.979711 3.602437 6 7 8 9 10 6 C 0.000000 7 H 4.866660 0.000000 8 H 2.159836 5.372865 0.000000 9 H 3.409937 3.465796 2.484635 0.000000 10 C 4.286572 1.107694 4.678429 2.751636 0.000000 11 C 3.793367 2.907345 5.368298 4.640090 2.811448 12 H 2.158111 5.000725 4.307944 4.985058 4.654930 13 H 1.089466 5.945327 2.484531 4.306800 5.374319 14 H 4.495490 2.496588 5.929027 4.938022 2.832649 15 S 4.759684 3.167825 5.986852 4.883358 2.735368 16 O 4.913511 2.056315 5.570938 3.856005 1.439659 17 H 4.840955 1.806261 4.750222 2.454109 1.108170 18 H 4.056824 3.978274 5.913242 5.551869 3.909028 19 O 4.459415 4.303212 5.709816 5.059382 3.597034 11 12 13 14 15 11 C 0.000000 12 H 2.756568 0.000000 13 H 4.674039 2.482592 0.000000 14 H 1.102536 3.534360 5.406296 0.000000 15 S 1.849104 4.068028 5.666523 2.450736 0.000000 16 O 2.675288 4.882448 5.952017 2.891408 1.682973 17 H 3.898508 5.554144 5.907462 3.928140 3.569103 18 H 1.102487 2.441156 4.748037 1.766214 2.453404 19 O 2.644691 3.852685 5.206678 3.575828 1.457621 16 17 18 19 16 O 0.000000 17 H 2.005148 0.000000 18 H 3.659746 4.988222 0.000000 19 O 2.643088 4.269724 2.918339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644121 0.8394442 0.6951966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1300303117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744732119063E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878801 0.000125949 0.000879166 2 6 0.000191872 -0.000418480 -0.000562529 3 6 -0.000185503 -0.000544093 -0.001253876 4 6 0.000090319 -0.000425167 -0.000818558 5 6 0.000545730 -0.000076016 0.000103529 6 6 0.001067417 0.000182747 0.001164804 7 1 0.000143084 0.000071097 -0.000191574 8 1 0.000091033 0.000036091 0.000159736 9 1 0.000003093 -0.000050707 -0.000079748 10 6 -0.000002703 -0.000209456 -0.001288740 11 6 0.000251025 -0.000496004 -0.000422700 12 1 0.000051027 -0.000001478 0.000022408 13 1 0.000114213 0.000062049 0.000194537 14 1 0.000070105 -0.000063666 -0.000016721 15 16 -0.001338481 -0.000208129 0.001400213 16 8 -0.001462121 0.000248965 0.001747283 17 1 -0.000045434 -0.000135297 -0.000190241 18 1 0.000031030 -0.000046827 -0.000051785 19 8 -0.000494505 0.001948422 -0.000795204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948422 RMS 0.000646782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013631113 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.43155 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909843 0.157055 -0.628017 2 6 0 1.947364 1.158515 -0.481137 3 6 0 0.742159 0.875955 0.170835 4 6 0 0.515575 -0.406723 0.712606 5 6 0 1.490489 -1.403948 0.570822 6 6 0 2.676325 -1.122501 -0.110770 7 1 0 -0.575944 2.225639 1.252547 8 1 0 3.837102 0.368073 -1.157490 9 1 0 2.125833 2.149743 -0.895372 10 6 0 -0.371917 1.875766 0.221306 11 6 0 -0.818509 -0.687136 1.300313 12 1 0 1.313039 -2.401633 0.967336 13 1 0 3.421069 -1.905950 -0.246630 14 1 0 -1.034216 -0.066834 2.186146 15 16 0 -2.022824 -0.289523 -0.043914 16 8 0 -1.601805 1.321952 -0.280920 17 1 0 -0.206233 2.753080 -0.435386 18 1 0 -0.942553 -1.736153 1.616183 19 8 0 -1.675630 -1.165901 -1.155820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419471 1.399081 0.000000 4 C 2.801364 2.434134 1.410716 0.000000 5 C 2.426626 2.807412 2.432683 1.401791 0.000000 6 C 1.399764 2.423136 2.795376 2.420564 1.396420 7 H 4.468364 3.242144 2.174659 2.900392 4.231878 8 H 1.088429 2.157165 3.406034 3.889744 3.410823 9 H 2.157998 1.089026 2.161918 3.422579 3.896422 10 C 3.800693 2.527239 1.497776 2.497753 3.787775 11 C 4.281557 3.772272 2.480858 1.484523 2.525361 12 H 3.412011 3.895522 3.420951 2.163448 1.088158 13 H 2.159351 3.408481 3.884564 3.407303 2.155777 14 H 4.850283 4.183981 2.847075 2.165340 3.281963 15 S 4.987165 4.248572 3.008252 2.651325 3.736737 16 O 4.672519 3.558567 2.428407 2.908386 4.209308 17 H 4.060343 2.680058 2.188732 3.438495 4.601326 18 H 4.843721 4.596680 3.427885 2.170247 2.668864 19 O 4.801599 4.357085 3.431456 2.978044 3.614175 6 7 8 9 10 6 C 0.000000 7 H 4.862708 0.000000 8 H 2.159823 5.360392 0.000000 9 H 3.409725 3.452378 2.484249 0.000000 10 C 4.288550 1.107924 4.678681 2.749689 0.000000 11 C 3.794017 2.923247 5.369262 4.640912 2.816410 12 H 2.158018 5.006121 4.307790 4.984511 4.657444 13 H 1.089447 5.940847 2.484740 4.306641 5.376531 14 H 4.489808 2.517350 5.924423 4.939118 2.841290 15 S 4.772873 3.178098 6.000934 4.887367 2.735746 16 O 4.930183 2.054400 5.591061 3.867567 1.439293 17 H 4.840935 1.806654 4.749553 2.452374 1.108321 18 H 4.056503 3.995301 5.913217 5.551855 3.913728 19 O 4.475883 4.302567 5.722175 5.050985 3.584394 11 12 13 14 15 11 C 0.000000 12 H 2.755698 0.000000 13 H 4.674672 2.482580 0.000000 14 H 1.102726 3.527945 5.399103 0.000000 15 S 1.848084 4.075735 5.682420 2.449510 0.000000 16 O 2.674002 4.890762 5.970745 2.887438 1.682344 17 H 3.901618 5.553998 5.907581 3.938261 3.565204 18 H 1.102542 2.439583 4.747641 1.766320 2.452681 19 O 2.645083 3.868716 5.229783 3.576045 1.457710 16 17 18 19 16 O 0.000000 17 H 2.004896 0.000000 18 H 3.658637 4.990423 0.000000 19 O 2.638241 4.246948 2.923455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715551 0.8362759 0.6929984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0475905813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 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) = -0.748114067665E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767813 0.000116931 0.000759518 2 6 0.000178129 -0.000384078 -0.000528577 3 6 -0.000150125 -0.000486663 -0.001113527 4 6 0.000103394 -0.000375988 -0.000718479 5 6 0.000530193 -0.000033612 0.000164766 6 6 0.000972342 0.000189244 0.001086920 7 1 0.000133421 0.000063535 -0.000188554 8 1 0.000077499 0.000032071 0.000136115 9 1 0.000002608 -0.000047885 -0.000075232 10 6 0.000009546 -0.000181116 -0.001161307 11 6 0.000225395 -0.000479724 -0.000431459 12 1 0.000051023 0.000003688 0.000030860 13 1 0.000101056 0.000061747 0.000180481 14 1 0.000058897 -0.000062981 -0.000018414 15 16 -0.001182303 -0.000168957 0.001133563 16 8 -0.001252916 0.000238860 0.001704988 17 1 -0.000046268 -0.000133253 -0.000168737 18 1 0.000028146 -0.000045571 -0.000054865 19 8 -0.000607851 0.001693752 -0.000738059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704988 RMS 0.000582768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015776886 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69722 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917407 0.157925 -0.620899 2 6 0 1.948754 1.155197 -0.486283 3 6 0 0.740758 0.871238 0.160182 4 6 0 0.516428 -0.410109 0.705823 5 6 0 1.495698 -1.404347 0.572859 6 6 0 2.685837 -1.120514 -0.100193 7 1 0 -0.560954 2.236284 1.239944 8 1 0 3.848061 0.371414 -1.143366 9 1 0 2.125723 2.145130 -0.904323 10 6 0 -0.371064 1.873899 0.210082 11 6 0 -0.816345 -0.691992 1.295941 12 1 0 1.319313 -2.401366 0.971535 13 1 0 3.435391 -1.900968 -0.226336 14 1 0 -1.027840 -0.073982 2.184633 15 16 0 -2.027121 -0.289972 -0.039849 16 8 0 -1.611378 1.323332 -0.268577 17 1 0 -0.208748 2.743036 -0.458460 18 1 0 -0.939186 -1.741869 1.609612 19 8 0 -1.680464 -1.154093 -1.161560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420063 1.399215 0.000000 4 C 2.801349 2.433692 1.410638 0.000000 5 C 2.426315 2.806832 2.432802 1.401841 0.000000 6 C 1.399702 2.423060 2.796105 2.420883 1.396421 7 H 4.458846 3.232219 2.173405 2.906791 4.234267 8 H 1.088424 2.157184 3.406522 3.889738 3.410626 9 H 2.157795 1.089056 2.161966 3.422229 3.895868 10 C 3.801202 2.526462 1.497988 2.500019 3.789896 11 C 4.282235 3.772823 2.481573 1.484581 2.525043 12 H 3.411703 3.894941 3.420958 2.163407 1.088164 13 H 2.159405 3.408491 3.885302 3.407628 2.155865 14 H 4.846624 4.183871 2.849523 2.164399 3.276573 15 S 4.998658 4.253868 3.008251 2.653319 3.745330 16 O 4.689584 3.570742 2.433262 2.912358 4.219262 17 H 4.059807 2.678959 2.188129 3.438569 4.601037 18 H 4.843315 4.596298 3.428030 2.170076 2.667853 19 O 4.811873 4.354313 3.422175 2.977745 3.627512 6 7 8 9 10 6 C 0.000000 7 H 4.858571 0.000000 8 H 2.159821 5.347646 0.000000 9 H 3.409514 3.438666 2.483880 0.000000 10 C 4.290388 1.108151 4.678707 2.747619 0.000000 11 C 3.794483 2.939925 5.370077 4.641786 2.821553 12 H 2.157909 5.011511 4.307631 4.983951 4.659944 13 H 1.089428 5.936128 2.484948 4.306485 5.378586 14 H 4.484090 2.539242 5.920166 4.940755 2.850342 15 S 4.785960 3.188963 6.014395 4.891129 2.736298 16 O 4.946392 2.052440 5.610426 3.878846 1.438964 17 H 4.840868 1.807048 4.748830 2.450722 1.108464 18 H 4.055898 4.013155 5.912917 5.551783 3.918574 19 O 4.493575 4.302927 5.735163 5.043620 3.572767 11 12 13 14 15 11 C 0.000000 12 H 2.754674 0.000000 13 H 4.675063 2.482555 0.000000 14 H 1.102924 3.521001 5.391761 0.000000 15 S 1.847142 4.084054 5.698169 2.448169 0.000000 16 O 2.672325 4.899000 5.988971 2.882922 1.681638 17 H 3.904678 5.553803 5.907657 3.948727 3.561018 18 H 1.102597 2.437806 4.746888 1.766453 2.452004 19 O 2.645666 3.886444 5.253993 3.576250 1.457777 16 17 18 19 16 O 0.000000 17 H 2.004741 0.000000 18 H 3.657169 4.992477 0.000000 19 O 2.634354 4.224679 2.928202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784439 0.8330647 0.6907721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9580264932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751181935949E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667320 0.000109995 0.000653717 2 6 0.000161106 -0.000352017 -0.000492274 3 6 -0.000123126 -0.000437599 -0.000983609 4 6 0.000111646 -0.000336526 -0.000627843 5 6 0.000509035 -0.000000883 0.000208450 6 6 0.000882826 0.000194044 0.001007113 7 1 0.000122414 0.000055489 -0.000184802 8 1 0.000065720 0.000028821 0.000115334 9 1 0.000001667 -0.000045136 -0.000070334 10 6 0.000014349 -0.000159515 -0.001046280 11 6 0.000200898 -0.000465826 -0.000429601 12 1 0.000050213 0.000007790 0.000036549 13 1 0.000088923 0.000061357 0.000166343 14 1 0.000049598 -0.000063102 -0.000018959 15 16 -0.001047089 -0.000128667 0.000925604 16 8 -0.001057869 0.000224692 0.001623748 17 1 -0.000046565 -0.000130588 -0.000148202 18 1 0.000025251 -0.000044360 -0.000057340 19 8 -0.000676317 0.001482031 -0.000677614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623748 RMS 0.000525336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018050646 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96290 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924698 0.158838 -0.614155 2 6 0 1.950087 1.151870 -0.491546 3 6 0 0.739503 0.866550 0.149799 4 6 0 0.517416 -0.413434 0.699301 5 6 0 1.501218 -1.404477 0.575494 6 6 0 2.695352 -1.118293 -0.089406 7 1 0 -0.545763 2.247196 1.226961 8 1 0 3.858397 0.374687 -1.130171 9 1 0 2.125456 2.140441 -0.913547 10 6 0 -0.370059 1.872039 0.198917 11 6 0 -0.814224 -0.697191 1.291192 12 1 0 1.326132 -2.400686 0.976777 13 1 0 3.449678 -1.895640 -0.205750 14 1 0 -1.021908 -0.081901 2.182916 15 16 0 -2.031328 -0.290316 -0.036142 16 8 0 -1.620436 1.324708 -0.255755 17 1 0 -0.211389 2.732645 -0.481654 18 1 0 -0.935841 -1.748086 1.602124 19 8 0 -1.686230 -1.142662 -1.167370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420653 1.399373 0.000000 4 C 2.801369 2.433277 1.410544 0.000000 5 C 2.426008 2.806237 2.432897 1.401913 0.000000 6 C 1.399652 2.422969 2.796814 2.421216 1.396405 7 H 4.449162 3.222153 2.172181 2.913370 4.236656 8 H 1.088419 2.157198 3.407015 3.889763 3.410426 9 H 2.157584 1.089087 2.162028 3.421892 3.895299 10 C 3.801522 2.525561 1.498181 2.502275 3.791971 11 C 4.282835 3.773406 2.482364 1.484628 2.524629 12 H 3.411399 3.894348 3.420944 2.163374 1.088171 13 H 2.159463 3.408485 3.886021 3.407963 2.155940 14 H 4.843270 4.184219 2.852313 2.163457 3.270960 15 S 5.009794 4.258986 3.008392 2.655585 3.754242 16 O 4.705948 3.582472 2.437969 2.916107 4.228965 17 H 4.059197 2.677859 2.187519 3.438549 4.600691 18 H 4.842728 4.595844 3.428170 2.169872 2.666701 19 O 4.822925 4.352518 3.414095 2.978638 3.642244 6 7 8 9 10 6 C 0.000000 7 H 4.854293 0.000000 8 H 2.159828 5.334696 0.000000 9 H 3.409301 3.424701 2.483524 0.000000 10 C 4.292081 1.108372 4.678501 2.745398 0.000000 11 C 3.794799 2.957298 5.370783 4.642709 2.826887 12 H 2.157786 5.016910 4.307470 4.983380 4.662436 13 H 1.089409 5.931214 2.485154 4.306331 5.380479 14 H 4.478346 2.562275 5.916282 4.942953 2.859902 15 S 4.798946 3.200204 6.027271 4.894617 2.736942 16 O 4.962051 2.050452 5.628921 3.889707 1.438659 17 H 4.840736 1.807438 4.748020 2.449099 1.108601 18 H 4.055055 4.031772 5.912387 5.551647 3.923570 19 O 4.512300 4.304023 5.748618 5.037076 3.561947 11 12 13 14 15 11 C 0.000000 12 H 2.753521 0.000000 13 H 4.675252 2.482517 0.000000 14 H 1.103125 3.513521 5.384279 0.000000 15 S 1.846268 4.092945 5.713778 2.446750 0.000000 16 O 2.670411 4.907133 6.006596 2.878176 1.680883 17 H 3.907706 5.553565 5.907670 3.959614 3.556537 18 H 1.102656 2.435871 4.745836 1.766607 2.451347 19 O 2.646387 3.905676 5.279132 3.576443 1.457827 16 17 18 19 16 O 0.000000 17 H 2.004677 0.000000 18 H 3.655468 4.994388 0.000000 19 O 2.631213 4.202780 2.932528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851092 0.8298318 0.6885366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8631138262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753960712685E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577155 0.000104391 0.000561330 2 6 0.000143452 -0.000321919 -0.000454123 3 6 -0.000102287 -0.000394607 -0.000864303 4 6 0.000115925 -0.000303650 -0.000546196 5 6 0.000482707 0.000023700 0.000236441 6 6 0.000797840 0.000196251 0.000926277 7 1 0.000110701 0.000047274 -0.000180363 8 1 0.000055499 0.000026110 0.000097357 9 1 0.000000622 -0.000042445 -0.000065100 10 6 0.000013831 -0.000142748 -0.000942147 11 6 0.000178098 -0.000450966 -0.000418757 12 1 0.000048580 0.000010964 0.000039824 13 1 0.000077623 0.000060685 0.000152217 14 1 0.000041900 -0.000063269 -0.000018857 15 16 -0.000927764 -0.000092552 0.000763701 16 8 -0.000880087 0.000207583 0.001516574 17 1 -0.000046459 -0.000127390 -0.000128793 18 1 0.000022479 -0.000042743 -0.000058836 19 8 -0.000709815 0.001305329 -0.000616244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516574 RMS 0.000473058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020481370 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.22860 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931721 0.159810 -0.607762 2 6 0 1.951345 1.148536 -0.496890 3 6 0 0.738367 0.861873 0.139703 4 6 0 0.518522 -0.416725 0.693039 5 6 0 1.507006 -1.404365 0.578657 6 6 0 2.704845 -1.115841 -0.078459 7 1 0 -0.530505 2.258303 1.213559 8 1 0 3.868141 0.377928 -1.117848 9 1 0 2.125010 2.135686 -0.922984 10 6 0 -0.368945 1.870155 0.187788 11 6 0 -0.812149 -0.702742 1.286121 12 1 0 1.333434 -2.399642 0.982926 13 1 0 3.463900 -1.889963 -0.184964 14 1 0 -1.016368 -0.090633 2.181080 15 16 0 -2.035459 -0.290554 -0.032713 16 8 0 -1.628945 1.326054 -0.242630 17 1 0 -0.214159 2.721899 -0.504931 18 1 0 -0.932530 -1.754820 1.593744 19 8 0 -1.692797 -1.131505 -1.173221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421239 1.399551 0.000000 4 C 2.801429 2.432890 1.410434 0.000000 5 C 2.425706 2.805628 2.432966 1.402005 0.000000 6 C 1.399614 2.422860 2.797496 2.421566 1.396377 7 H 4.439357 3.211978 2.170995 2.920132 4.239067 8 H 1.088415 2.157205 3.407510 3.889824 3.410229 9 H 2.157367 1.089119 2.162101 3.421569 3.894717 10 C 3.801654 2.524532 1.498360 2.504535 3.794002 11 C 4.283381 3.774024 2.483223 1.484668 2.524135 12 H 3.411100 3.893744 3.420908 2.163349 1.088180 13 H 2.159524 3.408460 3.886714 3.408309 2.156005 14 H 4.840224 4.185019 2.855448 2.162519 3.265129 15 S 5.020596 4.263924 3.008641 2.658092 3.763430 16 O 4.721559 3.593695 2.442501 2.919652 4.238383 17 H 4.058501 2.676741 2.186905 3.438446 4.600286 18 H 4.841990 4.595320 3.428296 2.169636 2.665437 19 O 4.834605 4.351526 3.407034 2.980565 3.658178 6 7 8 9 10 6 C 0.000000 7 H 4.849913 0.000000 8 H 2.159845 5.321594 0.000000 9 H 3.409085 3.410515 2.483182 0.000000 10 C 4.293628 1.108588 4.678068 2.743015 0.000000 11 C 3.794994 2.975294 5.371409 4.643675 2.832413 12 H 2.157650 5.022342 4.307306 4.982799 4.664922 13 H 1.089391 5.926150 2.485359 4.306176 5.382205 14 H 4.472583 2.586438 5.912775 4.945702 2.870028 15 S 4.811826 3.211658 6.039609 4.897828 2.737618 16 O 4.977102 2.048449 5.646496 3.900073 1.438370 17 H 4.840528 1.807818 4.747109 2.447473 1.108732 18 H 4.054017 4.051089 5.911666 5.551442 3.928713 19 O 4.531888 4.305629 5.762420 5.031183 3.551745 11 12 13 14 15 11 C 0.000000 12 H 2.752258 0.000000 13 H 4.675274 2.482463 0.000000 14 H 1.103328 3.505519 5.376668 0.000000 15 S 1.845455 4.102342 5.729244 2.445279 0.000000 16 O 2.668379 4.915129 6.023551 2.873433 1.680101 17 H 3.910707 5.553282 5.907602 3.970961 3.551760 18 H 1.102720 2.433822 4.744540 1.766779 2.450691 19 O 2.647214 3.926221 5.305039 3.576633 1.457867 16 17 18 19 16 O 0.000000 17 H 2.004696 0.000000 18 H 3.653635 4.996149 0.000000 19 O 2.628626 4.181113 2.936430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915826 0.8265943 0.6863062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7643648309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756470986444E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496958 0.000099209 0.000481513 2 6 0.000126709 -0.000293317 -0.000414460 3 6 -0.000085718 -0.000355682 -0.000755657 4 6 0.000116990 -0.000275282 -0.000473102 5 6 0.000451559 0.000041644 0.000250897 6 6 0.000716899 0.000195529 0.000845111 7 1 0.000098812 0.000039145 -0.000175465 8 1 0.000046655 0.000023760 0.000082016 9 1 -0.000000275 -0.000039777 -0.000059579 10 6 0.000009689 -0.000129061 -0.000847742 11 6 0.000157167 -0.000433299 -0.000400835 12 1 0.000046167 0.000013332 0.000041056 13 1 0.000067028 0.000059591 0.000138208 14 1 0.000035516 -0.000063037 -0.000018458 15 16 -0.000820724 -0.000063110 0.000636728 16 8 -0.000721078 0.000188957 0.001394719 17 1 -0.000046085 -0.000123846 -0.000110580 18 1 0.000019906 -0.000040502 -0.000059238 19 8 -0.000716176 0.001155744 -0.000555132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394719 RMS 0.000424957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023136169 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.49431 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938488 0.160848 -0.601684 2 6 0 1.952525 1.145203 -0.502275 3 6 0 0.737330 0.857197 0.129896 4 6 0 0.519729 -0.419999 0.687030 5 6 0 1.513014 -1.404040 0.582276 6 6 0 2.714293 -1.113167 -0.067400 7 1 0 -0.515278 2.269569 1.199692 8 1 0 3.877342 0.381161 -1.106316 9 1 0 2.124388 2.130881 -0.932567 10 6 0 -0.367757 1.868225 0.176659 11 6 0 -0.810121 -0.708638 1.280773 12 1 0 1.341144 -2.398276 0.989844 13 1 0 3.478022 -1.883951 -0.164066 14 1 0 -1.011171 -0.100182 2.179185 15 16 0 -2.039520 -0.290689 -0.029492 16 8 0 -1.636899 1.327347 -0.229330 17 1 0 -0.217064 2.710781 -0.528296 18 1 0 -0.929260 -1.762056 1.584518 19 8 0 -1.700049 -1.120537 -1.179092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.421819 1.399745 0.000000 4 C 2.801529 2.432531 1.410312 0.000000 5 C 2.425410 2.805006 2.433008 1.402114 0.000000 6 C 1.399584 2.422734 2.798150 2.421933 1.396338 7 H 4.429464 3.201709 2.169858 2.927087 4.241529 8 H 1.088411 2.157208 3.408006 3.889925 3.410034 9 H 2.157144 1.089151 2.162181 3.421259 3.894123 10 C 3.801606 2.523375 1.498526 2.506807 3.795990 11 C 4.283891 3.774679 2.484143 1.484704 2.523576 12 H 3.410804 3.893129 3.420850 2.163331 1.088190 13 H 2.159585 3.408416 3.887377 3.408668 2.156061 14 H 4.837476 4.186252 2.858919 2.161588 3.259090 15 S 5.031089 4.268692 3.008978 2.660805 3.772838 16 O 4.736405 3.604391 2.446844 2.923009 4.247485 17 H 4.057715 2.675599 2.186288 3.438265 4.599814 18 H 4.841128 4.594730 3.428402 2.169371 2.664088 19 O 4.846790 4.351201 3.400838 2.983384 3.675128 6 7 8 9 10 6 C 0.000000 7 H 4.845467 0.000000 8 H 2.159871 5.308377 0.000000 9 H 3.408863 3.396115 2.482852 0.000000 10 C 4.295031 1.108800 4.677419 2.740467 0.000000 11 C 3.795091 2.993864 5.371980 4.644684 2.838129 12 H 2.157501 5.027834 4.307141 4.982208 4.667403 13 H 1.089373 5.920980 2.485563 4.306018 5.383765 14 H 4.466807 2.611711 5.909633 4.948977 2.880750 15 S 4.824588 3.223218 6.051462 4.900784 2.738284 16 O 4.991513 2.046441 5.663146 3.909922 1.438087 17 H 4.840233 1.808187 4.746093 2.445837 1.108860 18 H 4.052823 4.071053 5.910786 5.551166 3.933992 19 O 4.552179 4.307565 5.776477 5.025815 3.541999 11 12 13 14 15 11 C 0.000000 12 H 2.750902 0.000000 13 H 4.675157 2.482395 0.000000 14 H 1.103532 3.497021 5.368939 0.000000 15 S 1.844694 4.112160 5.744551 2.443778 0.000000 16 O 2.666310 4.922946 6.039793 2.868854 1.679310 17 H 3.913677 5.552948 5.907443 3.982784 3.546685 18 H 1.102790 2.431697 4.743052 1.766964 2.450026 19 O 2.648126 3.947880 5.331557 3.576828 1.457899 16 17 18 19 16 O 0.000000 17 H 2.004793 0.000000 18 H 3.651741 4.997747 0.000000 19 O 2.626437 4.159540 2.939933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978936 0.8233665 0.6840911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6630358699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758730436358E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426008 0.000094188 0.000413085 2 6 0.000112056 -0.000265959 -0.000373783 3 6 -0.000072292 -0.000319602 -0.000657276 4 6 0.000115290 -0.000249662 -0.000408144 5 6 0.000416538 0.000054106 0.000253836 6 6 0.000639547 0.000191549 0.000764512 7 1 0.000087141 0.000031265 -0.000170444 8 1 0.000039022 0.000021649 0.000069074 9 1 -0.000000873 -0.000037094 -0.000053826 10 6 0.000003186 -0.000117045 -0.000762165 11 6 0.000138063 -0.000412029 -0.000377664 12 1 0.000043065 0.000014992 0.000040608 13 1 0.000057070 0.000057990 0.000124422 14 1 0.000030195 -0.000062176 -0.000017990 15 16 -0.000723506 -0.000040940 0.000535563 16 8 -0.000581003 0.000170137 0.001267170 17 1 -0.000045583 -0.000120212 -0.000093535 18 1 0.000017563 -0.000037576 -0.000058575 19 8 -0.000701488 0.001026418 -0.000494868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267170 RMS 0.000380384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026136342 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.76003 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945019 0.161958 -0.595877 2 6 0 1.953636 1.141878 -0.507658 3 6 0 0.736378 0.852521 0.120373 4 6 0 0.521020 -0.423266 0.681258 5 6 0 1.519190 -1.403525 0.586273 6 6 0 2.723668 -1.110288 -0.056275 7 1 0 -0.500139 2.280993 1.185299 8 1 0 3.886056 0.384408 -1.095473 9 1 0 2.123620 2.126044 -0.942218 10 6 0 -0.366526 1.866236 0.165485 11 6 0 -0.808138 -0.714858 1.275192 12 1 0 1.349174 -2.396632 0.997388 13 1 0 3.492001 -1.877630 -0.143142 14 1 0 -1.006272 -0.110520 2.177271 15 16 0 -2.043518 -0.290737 -0.026425 16 8 0 -1.644307 1.328571 -0.215940 17 1 0 -0.220123 2.699259 -0.551791 18 1 0 -0.926031 -1.769763 1.574509 19 8 0 -1.707879 -1.109692 -1.184961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422393 1.399953 0.000000 4 C 2.801666 2.432198 1.410178 0.000000 5 C 2.425119 2.804372 2.433023 1.402239 0.000000 6 C 1.399562 2.422590 2.798775 2.422316 1.396290 7 H 4.419504 3.191348 2.168773 2.934253 4.244078 8 H 1.088407 2.157205 3.408501 3.890062 3.409843 9 H 2.156915 1.089183 2.162268 3.420962 3.893517 10 C 3.801390 2.522096 1.498683 2.509099 3.797936 11 C 4.284378 3.775370 2.485119 1.484737 2.522960 12 H 3.410512 3.892504 3.420770 2.163319 1.088201 13 H 2.159647 3.408352 3.888010 3.409038 2.156109 14 H 4.835008 4.187888 2.862710 2.160668 3.252860 15 S 5.041301 4.273314 3.009387 2.663688 3.782405 16 O 4.750500 3.614575 2.450998 2.926181 4.256244 17 H 4.056842 2.674437 2.185667 3.438003 4.599265 18 H 4.840160 4.594078 3.428482 2.169080 2.662676 19 O 4.859380 4.351436 3.395375 2.986962 3.692909 6 7 8 9 10 6 C 0.000000 7 H 4.840995 0.000000 8 H 2.159906 5.295061 0.000000 9 H 3.408635 3.381487 2.482531 0.000000 10 C 4.296297 1.109007 4.676567 2.737761 0.000000 11 C 3.795105 3.012984 5.372513 4.645733 2.844032 12 H 2.157341 5.033433 4.306973 4.981609 4.669874 13 H 1.089355 5.915749 2.485766 4.305856 5.385166 14 H 4.461023 2.638089 5.906834 4.952743 2.892079 15 S 4.837212 3.234824 6.062882 4.903524 2.738917 16 O 5.005271 2.044431 5.678903 3.919275 1.437809 17 H 4.839844 1.808546 4.744979 2.444205 1.108985 18 H 4.051502 4.091637 5.909775 5.550819 3.939401 19 O 4.573023 4.309700 5.790721 5.020886 3.532574 11 12 13 14 15 11 C 0.000000 12 H 2.749460 0.000000 13 H 4.674923 2.482313 0.000000 14 H 1.103734 3.488060 5.361106 0.000000 15 S 1.843977 4.122299 5.759672 2.442260 0.000000 16 O 2.664255 4.930541 6.055302 2.864530 1.678524 17 H 3.916609 5.552545 5.907180 3.995081 3.541307 18 H 1.102866 2.429525 4.741409 1.767158 2.449344 19 O 2.649109 3.970445 5.358532 3.577038 1.457925 16 17 18 19 16 O 0.000000 17 H 2.004964 0.000000 18 H 3.649836 4.999161 0.000000 19 O 2.624532 4.137926 2.943068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040683 0.8201611 0.6818983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5601717783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760754835737E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363534 0.000089064 0.000354785 2 6 0.000099846 -0.000239637 -0.000332589 3 6 -0.000061170 -0.000285474 -0.000568668 4 6 0.000111273 -0.000225825 -0.000350789 5 6 0.000378508 0.000062075 0.000247293 6 6 0.000565700 0.000184386 0.000685240 7 1 0.000075945 0.000023694 -0.000165693 8 1 0.000032445 0.000019705 0.000058262 9 1 -0.000001116 -0.000034364 -0.000047922 10 6 -0.000004860 -0.000105690 -0.000684697 11 6 0.000120636 -0.000387085 -0.000350809 12 1 0.000039395 0.000016020 0.000038819 13 1 0.000047730 0.000055846 0.000110974 14 1 0.000025736 -0.000060601 -0.000017580 15 16 -0.000634470 -0.000025539 0.000453204 16 8 -0.000458963 0.000152213 0.001140526 17 1 -0.000045087 -0.000116781 -0.000077542 18 1 0.000015446 -0.000034012 -0.000056950 19 8 -0.000670529 0.000912005 -0.000435864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140526 RMS 0.000338909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029661186 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02576 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951339 0.163142 -0.590291 2 6 0 1.954700 1.138574 -0.512991 3 6 0 0.735502 0.847848 0.111123 4 6 0 0.522376 -0.426524 0.675701 5 6 0 1.525479 -1.402846 0.590567 6 6 0 2.732941 -1.107226 -0.045132 7 1 0 -0.485120 2.292615 1.170297 8 1 0 3.894347 0.387682 -1.085207 9 1 0 2.122751 2.121199 -0.951851 10 6 0 -0.365273 1.864182 0.154211 11 6 0 -0.806199 -0.721375 1.269412 12 1 0 1.357428 -2.394749 1.005410 13 1 0 3.505789 -1.871039 -0.122278 14 1 0 -1.001634 -0.121598 2.175361 15 16 0 -2.047454 -0.290711 -0.023470 16 8 0 -1.651196 1.329714 -0.202498 17 1 0 -0.223358 2.687288 -0.575501 18 1 0 -0.922838 -1.777894 1.563786 19 8 0 -1.716182 -1.098924 -1.190802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.422960 1.400173 0.000000 4 C 2.801839 2.431887 1.410033 0.000000 5 C 2.424834 2.803727 2.433013 1.402379 0.000000 6 C 1.399547 2.422431 2.799373 2.422716 1.396233 7 H 4.409487 3.180879 2.167745 2.941664 4.246766 8 H 1.088404 2.157197 3.408997 3.890233 3.409655 9 H 2.156681 1.089216 2.162359 3.420675 3.892901 10 C 3.801018 2.520703 1.498833 2.511416 3.799845 11 C 4.284852 3.776101 2.486149 1.484770 2.522291 12 H 3.410223 3.891869 3.420669 2.163315 1.088213 13 H 2.159709 3.408270 3.888613 3.409420 2.156150 14 H 4.832795 4.189891 2.866801 2.159761 3.246455 15 S 5.051257 4.277818 3.009863 2.666704 3.792062 16 O 4.763885 3.624283 2.454971 2.929167 4.264633 17 H 4.055889 2.673268 2.185041 3.437652 4.598624 18 H 4.839103 4.593367 3.428534 2.168765 2.661216 19 O 4.872286 4.352149 3.390529 2.991170 3.711335 6 7 8 9 10 6 C 0.000000 7 H 4.836538 0.000000 8 H 2.159947 5.281647 0.000000 9 H 3.408401 3.366584 2.482220 0.000000 10 C 4.297434 1.109211 4.675529 2.734904 0.000000 11 C 3.795051 3.032664 5.373022 4.646825 2.850122 12 H 2.157171 5.039201 4.306804 4.981002 4.672337 13 H 1.089338 5.910509 2.485967 4.305688 5.386413 14 H 4.455233 2.665589 5.904346 4.956952 2.904019 15 S 4.849674 3.246466 6.073920 4.906100 2.739501 16 O 5.018376 2.042419 5.693825 3.928187 1.437530 17 H 4.839352 1.808894 4.743783 2.442606 1.109109 18 H 4.050078 4.112843 5.908651 5.550403 3.944934 19 O 4.594270 4.311942 5.805099 5.016343 3.523353 11 12 13 14 15 11 C 0.000000 12 H 2.747937 0.000000 13 H 4.674587 2.482218 0.000000 14 H 1.103935 3.478674 5.353182 0.000000 15 S 1.843293 4.132650 5.774574 2.440737 0.000000 16 O 2.662238 4.937863 6.070070 2.860499 1.677751 17 H 3.919489 5.552050 5.906801 4.007842 3.535611 18 H 1.102948 2.427325 4.739644 1.767357 2.448644 19 O 2.650145 3.993693 5.385804 3.577262 1.457949 16 17 18 19 16 O 0.000000 17 H 2.005208 0.000000 18 H 3.647944 5.000368 0.000000 19 O 2.622834 4.116130 2.945871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101290 0.8169899 0.6797327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4566668050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762558746097E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308676 0.000083795 0.000305305 2 6 0.000090031 -0.000214274 -0.000291469 3 6 -0.000051863 -0.000252811 -0.000489184 4 6 0.000105325 -0.000203200 -0.000300416 5 6 0.000338503 0.000066335 0.000233212 6 6 0.000495412 0.000174270 0.000608068 7 1 0.000065360 0.000016391 -0.000161616 8 1 0.000026777 0.000017888 0.000049300 9 1 -0.000001015 -0.000031563 -0.000041969 10 6 -0.000013978 -0.000094360 -0.000614696 11 6 0.000104732 -0.000358876 -0.000321537 12 1 0.000035307 0.000016479 0.000036007 13 1 0.000039022 0.000053162 0.000097974 14 1 0.000021976 -0.000058320 -0.000017284 15 16 -0.000552574 -0.000015875 0.000384602 16 8 -0.000353340 0.000135975 0.001019180 17 1 -0.000044728 -0.000113859 -0.000062390 18 1 0.000013537 -0.000029923 -0.000054499 19 8 -0.000627162 0.000808766 -0.000378590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019180 RMS 0.000300267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033982770 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.29149 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957471 0.164401 -0.584872 2 6 0 1.955742 1.135307 -0.518224 3 6 0 0.734693 0.843187 0.102131 4 6 0 0.523778 -0.429769 0.670334 5 6 0 1.531819 -1.402027 0.595074 6 6 0 2.742077 -1.104010 -0.034015 7 1 0 -0.470227 2.304506 1.154576 8 1 0 3.902278 0.390996 -1.075394 9 1 0 2.121840 2.116376 -0.961369 10 6 0 -0.364021 1.862064 0.142765 11 6 0 -0.804303 -0.728155 1.263466 12 1 0 1.365802 -2.392670 1.013762 13 1 0 3.519332 -1.864227 -0.101562 14 1 0 -0.997223 -0.133352 2.173468 15 16 0 -2.051328 -0.290630 -0.020593 16 8 0 -1.657600 1.330769 -0.189009 17 1 0 -0.226805 2.674799 -0.599549 18 1 0 -0.919677 -1.786397 1.552428 19 8 0 -1.724855 -1.088206 -1.196592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423523 1.400405 0.000000 4 C 2.802042 2.431594 1.409878 0.000000 5 C 2.424552 2.803071 2.432979 1.402533 0.000000 6 C 1.399537 2.422255 2.799946 2.423130 1.396170 7 H 4.399414 3.170270 2.166778 2.949372 4.249661 8 H 1.088402 2.157184 3.409492 3.890435 3.409467 9 H 2.156440 1.089248 2.162456 3.420396 3.892274 10 C 3.800503 2.519203 1.498978 2.513764 3.801721 11 C 4.285318 3.776871 2.487232 1.484803 2.521571 12 H 3.409935 3.891225 3.420547 2.163315 1.088226 13 H 2.159770 3.408170 3.889189 3.409814 2.156185 14 H 4.830808 4.192220 2.871167 2.158870 3.239895 15 S 5.060981 4.282235 3.010401 2.669814 3.801736 16 O 4.776610 3.633569 2.458773 2.931957 4.272629 17 H 4.054864 2.672107 2.184407 3.437196 4.597868 18 H 4.837968 4.592601 3.428558 2.168430 2.659718 19 O 4.885428 4.353273 3.386198 2.995881 3.730212 6 7 8 9 10 6 C 0.000000 7 H 4.832145 0.000000 8 H 2.159995 5.268120 0.000000 9 H 3.408161 3.351332 2.481915 0.000000 10 C 4.298452 1.109412 4.674320 2.731902 0.000000 11 C 3.794936 3.052949 5.373516 4.647963 2.856405 12 H 2.156992 5.045226 4.306632 4.980385 4.674793 13 H 1.089319 5.905319 2.486167 4.305514 5.387519 14 H 4.449441 2.694257 5.902132 4.961556 2.916570 15 S 4.861944 3.258164 6.084624 4.908570 2.740033 16 O 5.030838 2.040402 5.707986 3.936735 1.437253 17 H 4.838748 1.809233 4.742522 2.441082 1.109233 18 H 4.048566 4.134704 5.907430 5.549921 3.950590 19 O 4.615768 4.314230 5.819567 5.012159 3.514234 11 12 13 14 15 11 C 0.000000 12 H 2.746329 0.000000 13 H 4.674161 2.482113 0.000000 14 H 1.104134 3.468909 5.345181 0.000000 15 S 1.842636 4.143096 5.789215 2.439217 0.000000 16 O 2.660257 4.944858 6.084099 2.856754 1.676997 17 H 3.922298 5.551434 5.906292 4.021055 3.529567 18 H 1.103035 2.425107 4.737777 1.767558 2.447927 19 O 2.651215 4.017394 5.413206 3.577499 1.457973 16 17 18 19 16 O 0.000000 17 H 2.005526 0.000000 18 H 3.646074 5.001334 0.000000 19 O 2.621295 4.093999 2.948371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160946 0.8138649 0.6775977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3533297904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764156060105E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260579 0.000078419 0.000263344 2 6 0.000082248 -0.000189888 -0.000251062 3 6 -0.000044079 -0.000221382 -0.000418134 4 6 0.000097831 -0.000181540 -0.000256332 5 6 0.000297616 0.000067544 0.000213487 6 6 0.000428899 0.000161593 0.000533757 7 1 0.000055424 0.000009217 -0.000158603 8 1 0.000021881 0.000016183 0.000041911 9 1 -0.000000630 -0.000028687 -0.000036081 10 6 -0.000023948 -0.000082734 -0.000551535 11 6 0.000090217 -0.000328115 -0.000290856 12 1 0.000030963 0.000016422 0.000032470 13 1 0.000030987 0.000049972 0.000085534 14 1 0.000018792 -0.000055405 -0.000017106 15 16 -0.000477200 -0.000010759 0.000326315 16 8 -0.000262114 0.000121968 0.000905700 17 1 -0.000044619 -0.000111749 -0.000047786 18 1 0.000011810 -0.000025459 -0.000051367 19 8 -0.000574656 0.000714401 -0.000323658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905700 RMS 0.000264323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039430586 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55722 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963439 0.165737 -0.579562 2 6 0 1.956790 1.132095 -0.523302 3 6 0 0.733945 0.838551 0.093380 4 6 0 0.525203 -0.432991 0.665130 5 6 0 1.538150 -1.401094 0.599709 6 6 0 2.751041 -1.100671 -0.022974 7 1 0 -0.455453 2.316772 1.137995 8 1 0 3.909913 0.394358 -1.065909 9 1 0 2.120950 2.111608 -0.970669 10 6 0 -0.362788 1.859883 0.131066 11 6 0 -0.802452 -0.735158 1.257387 12 1 0 1.374191 -2.390441 1.022292 13 1 0 3.532569 -1.857252 -0.081083 14 1 0 -0.993011 -0.145708 2.171598 15 16 0 -2.055137 -0.290511 -0.017769 16 8 0 -1.663557 1.331729 -0.175450 17 1 0 -0.230508 2.661700 -0.624094 18 1 0 -0.916543 -1.795210 1.540515 19 8 0 -1.733794 -1.077520 -1.202302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396551 0.000000 3 C 2.424082 1.400648 0.000000 4 C 2.802272 2.431317 1.409713 0.000000 5 C 2.424271 2.802402 2.432925 1.402699 0.000000 6 C 1.399533 2.422066 2.800499 2.423558 1.396098 7 H 4.389279 3.159475 2.165878 2.957446 4.252850 8 H 1.088399 2.157166 3.409989 3.890663 3.409280 9 H 2.156193 1.089281 2.162558 3.420122 3.891635 10 C 3.799856 2.517601 1.499121 2.516152 3.803572 11 C 4.285782 3.777685 2.488371 1.484838 2.520800 12 H 3.409647 3.890570 3.420406 2.163320 1.088240 13 H 2.159832 3.408053 3.889740 3.410219 2.156215 14 H 4.829014 4.194829 2.875784 2.157998 3.233204 15 S 5.070491 4.286599 3.010999 2.672977 3.811350 16 O 4.788730 3.642495 2.462420 2.934533 4.280202 17 H 4.053777 2.670978 2.183761 3.436613 4.596971 18 H 4.836765 4.591785 3.428557 2.168080 2.658188 19 O 4.898723 4.354750 3.382285 3.000964 3.749342 6 7 8 9 10 6 C 0.000000 7 H 4.827874 0.000000 8 H 2.160049 5.254453 0.000000 9 H 3.407914 3.335627 2.481614 0.000000 10 C 4.299365 1.109612 4.672952 2.728762 0.000000 11 C 3.794764 3.073912 5.374002 4.649149 2.862889 12 H 2.156804 5.051617 4.306457 4.979758 4.677246 13 H 1.089301 5.900249 2.486366 4.305332 5.388497 14 H 4.443650 2.724172 5.900151 4.966495 2.929734 15 S 4.873985 3.269970 6.095036 4.910998 2.740509 16 O 5.042667 2.038372 5.721464 3.945007 1.436975 17 H 4.838018 1.809567 4.741215 2.439686 1.109359 18 H 4.046980 4.157285 5.906126 5.549381 3.956373 19 O 4.637358 4.316522 5.834077 5.008317 3.505119 11 12 13 14 15 11 C 0.000000 12 H 2.744632 0.000000 13 H 4.673650 2.482000 0.000000 14 H 1.104331 3.458811 5.337118 0.000000 15 S 1.841997 4.153519 5.803545 2.437706 0.000000 16 O 2.658297 4.951469 6.097395 2.853259 1.676264 17 H 3.925014 5.550655 5.905635 4.034705 3.523131 18 H 1.103127 2.422873 4.735823 1.767758 2.447195 19 O 2.652297 4.041305 5.440559 3.577742 1.458000 16 17 18 19 16 O 0.000000 17 H 2.005925 0.000000 18 H 3.644216 5.002022 0.000000 19 O 2.619893 4.071358 2.950597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219802 0.8107987 0.6754972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2509458268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765560482297E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218457 0.000072975 0.000227665 2 6 0.000075931 -0.000166575 -0.000212062 3 6 -0.000037637 -0.000191116 -0.000354860 4 6 0.000089204 -0.000160842 -0.000217813 5 6 0.000256942 0.000066293 0.000189981 6 6 0.000366521 0.000146903 0.000463050 7 1 0.000046103 0.000001954 -0.000157009 8 1 0.000017634 0.000014582 0.000035830 9 1 -0.000000049 -0.000025748 -0.000030386 10 6 -0.000034704 -0.000070723 -0.000494550 11 6 0.000077004 -0.000295696 -0.000259595 12 1 0.000026532 0.000015909 0.000028489 13 1 0.000023686 0.000046337 0.000073769 14 1 0.000016085 -0.000051969 -0.000017019 15 16 -0.000408023 -0.000009029 0.000276063 16 8 -0.000183115 0.000110530 0.000801300 17 1 -0.000044856 -0.000110737 -0.000033365 18 1 0.000010239 -0.000020793 -0.000047710 19 8 -0.000515955 0.000627744 -0.000271778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801300 RMS 0.000231060 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 = 0.000000062 at pt 43 Maximum DWI gradient std dev = 0.046584645 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82296 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969264 0.167150 -0.574306 2 6 0 1.957875 1.128959 -0.528165 3 6 0 0.733251 0.833954 0.084856 4 6 0 0.526630 -0.436180 0.660064 5 6 0 1.544409 -1.400074 0.604388 6 6 0 2.759792 -1.097247 -0.012060 7 1 0 -0.440783 2.329537 1.120382 8 1 0 3.917306 0.397778 -1.056628 9 1 0 2.120148 2.106937 -0.979640 10 6 0 -0.361595 1.857642 0.119020 11 6 0 -0.800649 -0.742344 1.251205 12 1 0 1.382486 -2.388107 1.030851 13 1 0 3.545434 -1.850182 -0.060942 14 1 0 -0.988974 -0.158582 2.169754 15 16 0 -2.058876 -0.290374 -0.014978 16 8 0 -1.669104 1.332593 -0.161777 17 1 0 -0.234524 2.647874 -0.649322 18 1 0 -0.913432 -1.804270 1.528138 19 8 0 -1.742885 -1.066852 -1.207909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396465 0.000000 3 C 2.424639 1.400902 0.000000 4 C 2.802523 2.431051 1.409538 0.000000 5 C 2.423988 2.801721 2.432852 1.402877 0.000000 6 C 1.399534 2.421865 2.801035 2.423999 1.396019 7 H 4.379076 3.148437 2.165049 2.965969 4.256434 8 H 1.088397 2.157143 3.410490 3.890912 3.409089 9 H 2.155938 1.089313 2.162665 3.419850 3.890983 10 C 3.799090 2.515903 1.499264 2.518589 3.805410 11 C 4.286247 3.778543 2.489565 1.484875 2.519975 12 H 3.409359 3.889904 3.420247 2.163328 1.088255 13 H 2.159894 3.407921 3.890272 3.410635 2.156239 14 H 4.827381 4.197672 2.880622 2.157146 3.226406 15 S 5.079800 4.290939 3.011653 2.676151 3.820826 16 O 4.800302 3.651121 2.465924 2.936874 4.287323 17 H 4.052638 2.669905 2.183096 3.435875 4.595897 18 H 4.835503 4.590928 3.428536 2.167718 2.656627 19 O 4.912083 4.356519 3.378691 3.006288 3.768522 6 7 8 9 10 6 C 0.000000 7 H 4.823791 0.000000 8 H 2.160107 5.240611 0.000000 9 H 3.407661 3.319339 2.481315 0.000000 10 C 4.300187 1.109811 4.671439 2.725482 0.000000 11 C 3.794540 3.095654 5.374483 4.650390 2.869589 12 H 2.156607 5.058507 4.306279 4.979120 4.679705 13 H 1.089281 5.895380 2.486565 4.305141 5.389362 14 H 4.437865 2.755437 5.898360 4.971710 2.943514 15 S 4.885757 3.281951 6.105189 4.913442 2.740929 16 O 5.053876 2.036321 5.734336 3.953093 1.436699 17 H 4.837144 1.809898 4.739886 2.438484 1.109487 18 H 4.045327 4.180673 5.904749 5.548793 3.962290 19 O 4.658871 4.318780 5.848571 5.004804 3.495907 11 12 13 14 15 11 C 0.000000 12 H 2.742839 0.000000 13 H 4.673058 2.481879 0.000000 14 H 1.104525 3.448435 5.329012 0.000000 15 S 1.841368 4.163798 5.817509 2.436209 0.000000 16 O 2.656332 4.957638 6.109962 2.849951 1.675557 17 H 3.927604 5.549667 5.904810 4.048775 3.516241 18 H 1.103222 2.420619 4.733790 1.767955 2.446453 19 O 2.653367 4.065181 5.467674 3.577980 1.458030 16 17 18 19 16 O 0.000000 17 H 2.006411 0.000000 18 H 3.642357 5.002383 0.000000 19 O 2.618620 4.048006 2.952580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277976 0.8078052 0.6734355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1503316452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766785976041E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181585 0.000067614 0.000197093 2 6 0.000070564 -0.000144537 -0.000175234 3 6 -0.000032485 -0.000162136 -0.000298726 4 6 0.000079805 -0.000141120 -0.000184186 5 6 0.000217694 0.000063115 0.000164457 6 6 0.000308685 0.000130772 0.000396777 7 1 0.000037319 -0.000005683 -0.000157144 8 1 0.000013930 0.000013083 0.000030808 9 1 0.000000626 -0.000022780 -0.000025013 10 6 -0.000046214 -0.000058393 -0.000443048 11 6 0.000065045 -0.000262619 -0.000228500 12 1 0.000022187 0.000015006 0.000024332 13 1 0.000017195 0.000042340 0.000062796 14 1 0.000013779 -0.000048146 -0.000016983 15 16 -0.000344960 -0.000009640 0.000232416 16 8 -0.000114233 0.000101923 0.000706301 17 1 -0.000045517 -0.000111079 -0.000018699 18 1 0.000008806 -0.000016104 -0.000043687 19 8 -0.000453813 0.000548385 -0.000223761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706301 RMS 0.000200574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056127069 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08870 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974958 0.168637 -0.569052 2 6 0 1.959021 1.125924 -0.532756 3 6 0 0.732604 0.829415 0.076551 4 6 0 0.528035 -0.439321 0.655117 5 6 0 1.550530 -1.398994 0.609029 6 6 0 2.768287 -1.093777 -0.001327 7 1 0 -0.426208 2.342940 1.101539 8 1 0 3.924502 0.401263 -1.047440 9 1 0 2.119497 2.102406 -0.988169 10 6 0 -0.360467 1.855344 0.106526 11 6 0 -0.798896 -0.749670 1.244959 12 1 0 1.390582 -2.385718 1.039294 13 1 0 3.557859 -1.843092 -0.041244 14 1 0 -0.985091 -0.171883 2.167940 15 16 0 -2.062537 -0.290236 -0.012203 16 8 0 -1.674276 1.333357 -0.147939 17 1 0 -0.238922 2.633180 -0.675429 18 1 0 -0.910343 -1.813512 1.515396 19 8 0 -1.752008 -1.056190 -1.213389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396368 0.000000 3 C 2.425197 1.401168 0.000000 4 C 2.802791 2.430793 1.409354 0.000000 5 C 2.423703 2.801026 2.432764 1.403066 0.000000 6 C 1.399540 2.421652 2.801560 2.424452 1.395932 7 H 4.368798 3.137095 2.164302 2.975037 4.260531 8 H 1.088395 2.157116 3.410995 3.891179 3.408894 9 H 2.155675 1.089345 2.162778 3.419579 3.890318 10 C 3.798216 2.514112 1.499411 2.521086 3.807248 11 C 4.286712 3.779448 2.490819 1.484916 2.519094 12 H 3.409069 3.889227 3.420071 2.163340 1.088271 13 H 2.159956 3.407774 3.890789 3.411060 2.156258 14 H 4.825875 4.200697 2.885651 2.156317 3.219530 15 S 5.088910 4.295278 3.012359 2.679292 3.830083 16 O 4.811370 3.659502 2.469296 2.938955 4.293963 17 H 4.051457 2.668919 2.182408 3.434943 4.594605 18 H 4.834190 4.590038 3.428499 2.167350 2.655037 19 O 4.925402 4.358511 3.375315 3.011717 3.787543 6 7 8 9 10 6 C 0.000000 7 H 4.819973 0.000000 8 H 2.160169 5.226557 0.000000 9 H 3.407400 3.302325 2.481017 0.000000 10 C 4.300936 1.110010 4.669791 2.722062 0.000000 11 C 3.794264 3.118285 5.374964 4.651690 2.876517 12 H 2.156403 5.066044 4.306097 4.978472 4.682182 13 H 1.089261 5.890807 2.486763 4.304941 5.390134 14 H 4.432094 2.788171 5.896717 4.977136 2.957910 15 S 4.897210 3.294178 6.115106 4.915960 2.741286 16 O 5.064469 2.034238 5.746670 3.961078 1.436425 17 H 4.836107 1.810229 4.738559 2.437553 1.109620 18 H 4.043611 4.204968 5.903311 5.548169 3.968347 19 O 4.680126 4.320963 5.862975 5.001601 3.486487 11 12 13 14 15 11 C 0.000000 12 H 2.740943 0.000000 13 H 4.672388 2.481752 0.000000 14 H 1.104717 3.437837 5.320886 0.000000 15 S 1.840740 4.173814 5.831043 2.434732 0.000000 16 O 2.654328 4.963304 6.121801 2.846756 1.674880 17 H 3.930030 5.548413 5.903791 4.063237 3.508818 18 H 1.103320 2.418336 4.731683 1.768147 2.445706 19 O 2.654402 4.088777 5.494345 3.578204 1.458068 16 17 18 19 16 O 0.000000 17 H 2.006994 0.000000 18 H 3.640475 5.002358 0.000000 19 O 2.617472 4.023715 2.954353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335541 0.8048997 0.6714191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0523728207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767847157903E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149440 0.000062301 0.000170632 2 6 0.000065497 -0.000123986 -0.000141318 3 6 -0.000028526 -0.000134531 -0.000249298 4 6 0.000070072 -0.000122620 -0.000154844 5 6 0.000180887 0.000058568 0.000138635 6 6 0.000255971 0.000113981 0.000335719 7 1 0.000028972 -0.000014023 -0.000159250 8 1 0.000010688 0.000011682 0.000026627 9 1 0.000001293 -0.000019834 -0.000020092 10 6 -0.000058434 -0.000045894 -0.000396349 11 6 0.000054321 -0.000229919 -0.000198307 12 1 0.000018092 0.000013799 0.000020244 13 1 0.000011597 0.000038088 0.000052739 14 1 0.000011812 -0.000044092 -0.000016948 15 16 -0.000288045 -0.000011681 0.000194353 16 8 -0.000053559 0.000096269 0.000620548 17 1 -0.000046640 -0.000112981 -0.000003338 18 1 0.000007492 -0.000011573 -0.000039466 19 8 -0.000390931 0.000476446 -0.000180290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620548 RMS 0.000173065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069062282 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.35443 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980525 0.170197 -0.563761 2 6 0 1.960248 1.123013 -0.537016 3 6 0 0.731994 0.824951 0.068462 4 6 0 0.529393 -0.442400 0.650276 5 6 0 1.556455 -1.397883 0.613559 6 6 0 2.776480 -1.090305 0.009166 7 1 0 -0.411727 2.357112 1.081252 8 1 0 3.931532 0.404816 -1.038251 9 1 0 2.119049 2.098062 -0.996146 10 6 0 -0.359433 1.852985 0.093486 11 6 0 -0.797201 -0.757091 1.238688 12 1 0 1.398382 -2.383322 1.047490 13 1 0 3.569770 -1.836064 -0.022100 14 1 0 -0.981349 -0.185514 2.166161 15 16 0 -2.066110 -0.290114 -0.009430 16 8 0 -1.679097 1.334020 -0.133881 17 1 0 -0.243777 2.617461 -0.702605 18 1 0 -0.907277 -1.822866 1.502394 19 8 0 -1.761037 -1.045522 -1.218724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.425758 1.401446 0.000000 4 C 2.803071 2.430539 1.409160 0.000000 5 C 2.423413 2.800318 2.432664 1.403265 0.000000 6 C 1.399551 2.421430 2.802078 2.424913 1.395835 7 H 4.358446 3.125389 2.163646 2.984747 4.265263 8 H 1.088393 2.157083 3.411505 3.891458 3.408693 9 H 2.155403 1.089376 2.162897 3.419307 3.889639 10 C 3.797245 2.512232 1.499564 2.523651 3.809099 11 C 4.287179 3.780402 2.492133 1.484962 2.518153 12 H 3.408777 3.888538 3.419880 2.163353 1.088289 13 H 2.160020 3.407614 3.891295 3.411493 2.156271 14 H 4.824464 4.203855 2.890835 2.155514 3.212610 15 S 5.097813 4.299631 3.013109 2.682357 3.839042 16 O 4.821967 3.667680 2.472541 2.940749 4.300088 17 H 4.050247 2.668055 2.181688 3.433777 4.593050 18 H 4.832836 4.589127 3.428455 2.166982 2.653416 19 O 4.938558 4.360645 3.372049 3.017116 3.806201 6 7 8 9 10 6 C 0.000000 7 H 4.816505 0.000000 8 H 2.160234 5.212260 0.000000 9 H 3.407132 3.284436 2.480715 0.000000 10 C 4.301629 1.110208 4.668018 2.718498 0.000000 11 C 3.793936 3.141917 5.375443 4.653053 2.883683 12 H 2.156191 5.074382 4.305911 4.977812 4.684691 13 H 1.089240 5.886632 2.486961 4.304730 5.390832 14 H 4.426348 2.822489 5.895180 4.982708 2.972917 15 S 4.908292 3.306717 6.124794 4.918593 2.741571 16 O 5.074445 2.032115 5.758512 3.969028 1.436153 17 H 4.834883 1.810563 4.737263 2.436983 1.109757 18 H 4.041837 4.230266 5.901823 5.547525 3.974548 19 O 4.700934 4.323013 5.877192 4.998673 3.476741 11 12 13 14 15 11 C 0.000000 12 H 2.738936 0.000000 13 H 4.671639 2.481620 0.000000 14 H 1.104906 3.427084 5.312767 0.000000 15 S 1.840108 4.183456 5.844080 2.433279 0.000000 16 O 2.652251 4.968415 6.132907 2.843595 1.674240 17 H 3.932238 5.546832 5.902551 4.078051 3.500769 18 H 1.103419 2.416012 4.729504 1.768331 2.444960 19 O 2.655380 4.111856 5.520360 3.578404 1.458116 16 17 18 19 16 O 0.000000 17 H 2.007688 0.000000 18 H 3.638548 5.001875 0.000000 19 O 2.616452 3.998237 2.955952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392528 0.8020987 0.6694567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9580463735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768759590997E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121608 0.000057130 0.000147473 2 6 0.000060317 -0.000105221 -0.000111058 3 6 -0.000025752 -0.000108499 -0.000206227 4 6 0.000060401 -0.000105532 -0.000129336 5 6 0.000147538 0.000053179 0.000114051 6 6 0.000208921 0.000097298 0.000280693 7 1 0.000020959 -0.000023380 -0.000163472 8 1 0.000007844 0.000010368 0.000023104 9 1 0.000001857 -0.000016979 -0.000015739 10 6 -0.000071196 -0.000033439 -0.000353809 11 6 0.000044844 -0.000198651 -0.000169753 12 1 0.000014388 0.000012392 0.000016436 13 1 0.000006966 0.000033710 0.000043722 14 1 0.000010136 -0.000039970 -0.000016874 15 16 -0.000237473 -0.000014315 0.000161211 16 8 0.000000488 0.000093606 0.000543661 17 1 -0.000048220 -0.000116563 0.000013128 18 1 0.000006296 -0.000007372 -0.000035218 19 8 -0.000329923 0.000412238 -0.000141992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543661 RMS 0.000148822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086630283 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.62016 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985960 0.171822 -0.558405 2 6 0 1.961563 1.120249 -0.540894 3 6 0 0.731412 0.820580 0.060593 4 6 0 0.530685 -0.445402 0.645540 5 6 0 1.562129 -1.396766 0.617917 6 6 0 2.784325 -1.086873 0.019365 7 1 0 -0.397361 2.372157 1.059318 8 1 0 3.938406 0.408432 -1.028999 9 1 0 2.118839 2.093947 -1.003478 10 6 0 -0.358526 1.850554 0.079817 11 6 0 -0.795570 -0.764562 1.232438 12 1 0 1.405804 -2.380964 1.055332 13 1 0 3.581101 -1.829176 -0.003621 14 1 0 -0.977740 -0.199372 2.164428 15 16 0 -2.069581 -0.290026 -0.006651 16 8 0 -1.683586 1.334584 -0.119554 17 1 0 -0.249172 2.600553 -0.730998 18 1 0 -0.904241 -1.832266 1.489245 19 8 0 -1.769839 -1.034829 -1.223902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396141 0.000000 3 C 2.426320 1.401734 0.000000 4 C 2.803360 2.430288 1.408959 0.000000 5 C 2.423118 2.799599 2.432555 1.403472 0.000000 6 C 1.399567 2.421201 2.802593 2.425382 1.395730 7 H 4.348030 3.113274 2.163093 2.995183 4.270740 8 H 1.088392 2.157044 3.412021 3.891745 3.408484 9 H 2.155122 1.089407 2.163022 3.419033 3.888949 10 C 3.796189 2.510267 1.499727 2.526292 3.810978 11 C 4.287645 3.781402 2.493506 1.485013 2.517153 12 H 3.408483 3.887839 3.419677 2.163369 1.088308 13 H 2.160086 3.407443 3.891794 3.411932 2.156279 14 H 4.823124 4.207098 2.896140 2.154738 3.205680 15 S 5.106489 4.303999 3.013889 2.685307 3.847632 16 O 4.832107 3.675673 2.475655 2.942229 4.305671 17 H 4.049024 2.667356 2.180932 3.432328 4.591181 18 H 4.831450 4.588207 3.428411 2.166620 2.651764 19 O 4.951415 4.362822 3.368787 3.022358 3.824304 6 7 8 9 10 6 C 0.000000 7 H 4.813472 0.000000 8 H 2.160302 5.197707 0.000000 9 H 3.406859 3.265545 2.480410 0.000000 10 C 4.302284 1.110406 4.666135 2.714794 0.000000 11 C 3.793557 3.166631 5.375922 4.654479 2.891086 12 H 2.155973 5.083658 4.305721 4.977141 4.687241 13 H 1.089217 5.882958 2.487158 4.304511 5.391478 14 H 4.420644 2.858474 5.893717 4.988361 2.988516 15 S 4.918947 3.319613 6.134244 4.921367 2.741764 16 O 5.083796 2.029944 5.769891 3.976982 1.435882 17 H 4.833452 1.810899 4.736033 2.436877 1.109900 18 H 4.040010 4.256635 5.900298 5.546875 3.980886 19 O 4.721105 4.324852 5.891099 4.995962 3.466543 11 12 13 14 15 11 C 0.000000 12 H 2.736817 0.000000 13 H 4.670813 2.481485 0.000000 14 H 1.105094 3.416244 5.304690 0.000000 15 S 1.839464 4.192628 5.856551 2.431855 0.000000 16 O 2.650070 4.972925 6.143268 2.840390 1.673648 17 H 3.934163 5.544856 5.901065 4.093151 3.491993 18 H 1.103517 2.413640 4.727257 1.768507 2.444223 19 O 2.656285 4.134210 5.545505 3.578574 1.458176 16 17 18 19 16 O 0.000000 17 H 2.008503 0.000000 18 H 3.636558 5.000848 0.000000 19 O 2.615557 3.971320 2.957420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448916 0.7994196 0.6675594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8684001070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769539915336E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097820 0.000052126 0.000127052 2 6 0.000054745 -0.000088494 -0.000085051 3 6 -0.000024093 -0.000084310 -0.000169307 4 6 0.000051156 -0.000090075 -0.000107344 5 6 0.000118450 0.000047470 0.000091957 6 6 0.000168077 0.000081523 0.000232440 7 1 0.000013194 -0.000034001 -0.000169752 8 1 0.000005386 0.000009146 0.000020096 9 1 0.000002253 -0.000014306 -0.000012032 10 6 -0.000084245 -0.000021235 -0.000315049 11 6 0.000036653 -0.000169816 -0.000143581 12 1 0.000011193 0.000010895 0.000013081 13 1 0.000003341 0.000029373 0.000035854 14 1 0.000008715 -0.000035944 -0.000016724 15 16 -0.000193581 -0.000016896 0.000132658 16 8 0.000049140 0.000093886 0.000475241 17 1 -0.000050188 -0.000121770 0.000030965 18 1 0.000005218 -0.000003657 -0.000031132 19 8 -0.000273233 0.000356085 -0.000109372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475241 RMS 0.000128197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110160867 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.88589 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991246 0.173505 -0.552978 2 6 0 1.962962 1.117650 -0.544359 3 6 0 0.730846 0.816319 0.052956 4 6 0 0.531891 -0.448314 0.640916 5 6 0 1.567510 -1.395666 0.622063 6 6 0 2.791783 -1.083518 0.029218 7 1 0 -0.383152 2.388123 1.035564 8 1 0 3.945117 0.412103 -1.019661 9 1 0 2.118877 2.090095 -1.010099 10 6 0 -0.357784 1.848033 0.065465 11 6 0 -0.794011 -0.772041 1.226252 12 1 0 1.412790 -2.378679 1.062748 13 1 0 3.591797 -1.822498 0.014096 14 1 0 -0.974264 -0.213361 2.162750 15 16 0 -2.072936 -0.289984 -0.003863 16 8 0 -1.687744 1.335050 -0.104931 17 1 0 -0.255185 2.582309 -0.760683 18 1 0 -0.901245 -1.841649 1.476057 19 8 0 -1.778292 -1.024090 -1.228920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396013 0.000000 3 C 2.426885 1.402032 0.000000 4 C 2.803652 2.430038 1.408750 0.000000 5 C 2.422816 2.798871 2.432440 1.403687 0.000000 6 C 1.399587 2.420966 2.803107 2.425855 1.395617 7 H 4.337575 3.100727 2.162655 3.006398 4.277046 8 H 1.088390 2.156999 3.412541 3.892036 3.408269 9 H 2.154832 1.089437 2.163151 3.418756 3.888249 10 C 3.795065 2.508228 1.499902 2.529007 3.812892 11 C 4.288109 3.782446 2.494935 1.485071 2.516095 12 H 3.408187 3.887133 3.419465 2.163385 1.088328 13 H 2.160154 3.407264 3.892288 3.412376 2.156281 14 H 4.821837 4.210383 2.901530 2.153994 3.198778 15 S 5.114908 4.308369 3.014686 2.688110 3.855796 16 O 4.841785 3.683479 2.478627 2.943375 4.310686 17 H 4.047813 2.666871 2.180135 3.430546 4.588953 18 H 4.830043 4.587288 3.428372 2.166270 2.650087 19 O 4.963831 4.364935 3.365425 3.027334 3.841692 6 7 8 9 10 6 C 0.000000 7 H 4.810950 0.000000 8 H 2.160372 5.182906 0.000000 9 H 3.406582 3.245567 2.480101 0.000000 10 C 4.302916 1.110600 4.664156 2.710956 0.000000 11 C 3.793129 3.192460 5.376398 4.655965 2.898709 12 H 2.155748 5.093972 4.305528 4.976464 4.689841 13 H 1.089194 5.879876 2.487354 4.304283 5.392090 14 H 4.415003 2.896149 5.892305 4.994037 3.004663 15 S 4.929126 3.332872 6.143430 4.924285 2.741837 16 O 5.092508 2.027721 5.780804 3.984945 1.435612 17 H 4.831796 1.811239 4.734913 2.437346 1.110048 18 H 4.038139 4.284090 5.898748 5.546235 3.987340 19 O 4.740467 4.326373 5.904561 4.993391 3.455773 11 12 13 14 15 11 C 0.000000 12 H 2.734591 0.000000 13 H 4.669914 2.481347 0.000000 14 H 1.105280 3.405384 5.296693 0.000000 15 S 1.838807 4.201261 5.868401 2.430466 0.000000 16 O 2.647762 4.976804 6.152872 2.837078 1.673118 17 H 3.935722 5.542423 5.899312 4.108444 3.482393 18 H 1.103614 2.411220 4.724947 1.768673 2.443500 19 O 2.657106 4.155678 5.569596 3.578711 1.458250 16 17 18 19 16 O 0.000000 17 H 2.009451 0.000000 18 H 3.634491 4.999181 0.000000 19 O 2.614784 3.942742 2.958804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504647 0.7968780 0.6657399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7844684923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770205754447E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077908 0.000047384 0.000109099 2 6 0.000048794 -0.000074018 -0.000063639 3 6 -0.000023466 -0.000062277 -0.000138398 4 6 0.000042659 -0.000076442 -0.000088689 5 6 0.000094156 0.000041900 0.000073234 6 6 0.000133807 0.000067373 0.000191506 7 1 0.000005639 -0.000045958 -0.000177761 8 1 0.000003319 0.000008022 0.000017509 9 1 0.000002447 -0.000011902 -0.000009011 10 6 -0.000097117 -0.000009548 -0.000279973 11 6 0.000029758 -0.000144274 -0.000120519 12 1 0.000008572 0.000009425 0.000010288 13 1 0.000000703 0.000025261 0.000029216 14 1 0.000007510 -0.000032176 -0.000016483 15 16 -0.000156490 -0.000019037 0.000108281 16 8 0.000093021 0.000096724 0.000414934 17 1 -0.000052393 -0.000128310 0.000050160 18 1 0.000004270 -0.000000534 -0.000027404 19 8 -0.000223098 0.000308386 -0.000082349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414934 RMS 0.000111517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140594466 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.15160 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996360 0.175234 -0.547490 2 6 0 1.964428 1.115228 -0.547397 3 6 0 0.730286 0.812179 0.045567 4 6 0 0.533003 -0.451129 0.636418 5 6 0 1.572578 -1.394595 0.625982 6 6 0 2.798831 -1.080267 0.038691 7 1 0 -0.369168 2.404976 1.009889 8 1 0 3.951642 0.415813 -1.010252 9 1 0 2.119148 2.086527 -1.015987 10 6 0 -0.357243 1.845394 0.050419 11 6 0 -0.792531 -0.779492 1.220170 12 1 0 1.419315 -2.376490 1.069712 13 1 0 3.601832 -1.816079 0.030990 14 1 0 -0.970924 -0.227402 2.161139 15 16 0 -2.076165 -0.289992 -0.001064 16 8 0 -1.691562 1.335426 -0.090010 17 1 0 -0.261881 2.562618 -0.791627 18 1 0 -0.898299 -1.850967 1.462918 19 8 0 -1.786302 -1.013283 -1.233781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395877 0.000000 3 C 2.427449 1.402338 0.000000 4 C 2.803944 2.429788 1.408536 0.000000 5 C 2.422510 2.798138 2.432322 1.403907 0.000000 6 C 1.399611 2.420728 2.803619 2.426328 1.395495 7 H 4.327119 3.087760 2.162341 3.018398 4.284216 8 H 1.088388 2.156950 3.413062 3.892326 3.408047 9 H 2.154537 1.089466 2.163283 3.418479 3.887545 10 C 3.793889 2.506130 1.500093 2.531788 3.814842 11 C 4.288569 3.783528 2.496414 1.485136 2.514986 12 H 3.407890 3.886424 3.419247 2.163403 1.088350 13 H 2.160223 3.407078 3.892779 3.412821 2.156278 14 H 4.820595 4.213682 2.906973 2.153282 3.191936 15 S 5.123039 4.312716 3.015481 2.690744 3.863504 16 O 4.850974 3.691064 2.481435 2.944174 4.315121 17 H 4.046645 2.666653 2.179294 3.428384 4.586326 18 H 4.828624 4.586380 3.428341 2.165935 2.648391 19 O 4.975683 4.366882 3.361883 3.031969 3.858263 6 7 8 9 10 6 C 0.000000 7 H 4.808987 0.000000 8 H 2.160442 5.167895 0.000000 9 H 3.406303 3.224485 2.479788 0.000000 10 C 4.303538 1.110791 4.662104 2.707006 0.000000 11 C 3.792656 3.219362 5.376869 4.657504 2.906514 12 H 2.155519 5.105357 4.305333 4.975784 4.692487 13 H 1.089169 5.877448 2.487548 4.304049 5.392684 14 H 4.409446 2.935455 5.890934 4.999694 3.021295 15 S 4.938795 3.346449 6.152323 4.927328 2.741755 16 O 5.100565 2.025449 5.791225 3.992881 1.435338 17 H 4.829906 1.811580 4.733956 2.438504 1.110200 18 H 4.036232 4.312571 5.897185 5.545612 3.993868 19 O 4.758898 4.327449 5.917455 4.990871 3.444331 11 12 13 14 15 11 C 0.000000 12 H 2.732271 0.000000 13 H 4.668949 2.481206 0.000000 14 H 1.105464 3.394560 5.288812 0.000000 15 S 1.838135 4.209325 5.879593 2.429114 0.000000 16 O 2.645318 4.980044 6.161708 2.833623 1.672667 17 H 3.936828 5.539476 5.897284 4.123806 3.471887 18 H 1.103708 2.408759 4.722586 1.768828 2.442796 19 O 2.657840 4.176170 5.592505 3.578817 1.458342 16 17 18 19 16 O 0.000000 17 H 2.010536 0.000000 18 H 3.632347 4.996772 0.000000 19 O 2.614119 3.912342 2.960143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559653 0.7944853 0.6640099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7071306464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770775370892E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061818 0.000042980 0.000093668 2 6 0.000042643 -0.000061866 -0.000046796 3 6 -0.000023666 -0.000042620 -0.000113410 4 6 0.000035244 -0.000064941 -0.000073286 5 6 0.000074726 0.000036867 0.000058323 6 6 0.000106274 0.000055488 0.000158057 7 1 -0.000001676 -0.000059035 -0.000186861 8 1 0.000001653 0.000007014 0.000015301 9 1 0.000002449 -0.000009837 -0.000006665 10 6 -0.000109154 0.000001234 -0.000248809 11 6 0.000024164 -0.000122721 -0.000101073 12 1 0.000006534 0.000008091 0.000008084 13 1 -0.000001036 0.000021551 0.000023826 14 1 0.000006536 -0.000028827 -0.000016204 15 16 -0.000126371 -0.000020335 0.000088093 16 8 0.000132130 0.000101480 0.000362443 17 1 -0.000054591 -0.000135602 0.000070312 18 1 0.000003467 0.000001962 -0.000024133 19 8 -0.000181142 0.000269117 -0.000060870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362443 RMS 0.000098944 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177710914 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41732 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001286 0.177002 -0.541966 2 6 0 1.965936 1.112985 -0.550022 3 6 0 0.729725 0.808164 0.038435 4 6 0 0.534017 -0.453846 0.632062 5 6 0 1.577336 -1.393560 0.629685 6 6 0 2.805467 -1.077129 0.047776 7 1 0 -0.355497 2.422590 0.982279 8 1 0 3.957954 0.419550 -1.000815 9 1 0 2.119614 2.083247 -1.021161 10 6 0 -0.356934 1.842599 0.034719 11 6 0 -0.791135 -0.786894 1.214214 12 1 0 1.425396 -2.374404 1.076243 13 1 0 3.611216 -1.809935 0.047046 14 1 0 -0.967722 -0.241443 2.159599 15 16 0 -2.079265 -0.290050 0.001743 16 8 0 -1.695015 1.335719 -0.074827 17 1 0 -0.269298 2.541422 -0.823682 18 1 0 -0.895417 -1.860188 1.449878 19 8 0 -1.793828 -1.002388 -1.238491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395736 0.000000 3 C 2.428007 1.402646 0.000000 4 C 2.804234 2.429542 1.408320 0.000000 5 C 2.422202 2.797407 2.432202 1.404130 0.000000 6 C 1.399638 2.420490 2.804126 2.426800 1.395368 7 H 4.316709 3.074420 2.162156 3.031134 4.292221 8 H 1.088387 2.156896 3.413579 3.892615 3.407820 9 H 2.154239 1.089494 2.163417 3.418202 3.886842 10 C 3.792680 2.503994 1.500299 2.534615 3.816819 11 C 4.289023 3.784641 2.497935 1.485210 2.513836 12 H 3.407594 3.885717 3.419026 2.163421 1.088372 13 H 2.160293 3.406889 3.893264 3.413264 2.156270 14 H 4.819396 4.216974 2.912445 2.152604 3.185173 15 S 5.130863 4.317013 3.016263 2.693209 3.870759 16 O 4.859639 3.698376 2.484051 2.944626 4.318979 17 H 4.045561 2.666757 2.178411 3.425804 4.583275 18 H 4.827202 4.585488 3.428318 2.165618 2.646690 19 O 4.986906 4.368595 3.358119 3.036237 3.873996 6 7 8 9 10 6 C 0.000000 7 H 4.807601 0.000000 8 H 2.160513 5.152736 0.000000 9 H 3.406024 3.202358 2.479475 0.000000 10 C 4.304157 1.110973 4.660006 2.702977 0.000000 11 C 3.792144 3.247209 5.377332 4.659085 2.914442 12 H 2.155287 5.117769 4.305136 4.975107 4.695166 13 H 1.089144 5.875690 2.487738 4.303813 5.393271 14 H 4.403990 2.976235 5.889602 5.005304 3.038323 15 S 4.947951 3.360245 6.160898 4.930462 2.741478 16 O 5.107955 2.023134 5.801110 4.000718 1.435057 17 H 4.827787 1.811917 4.733220 2.440455 1.110353 18 H 4.034305 4.341930 5.895618 5.545009 4.000409 19 O 4.776357 4.327943 5.929704 4.988327 3.432154 11 12 13 14 15 11 C 0.000000 12 H 2.729877 0.000000 13 H 4.667931 2.481064 0.000000 14 H 1.105646 3.383813 5.281071 0.000000 15 S 1.837449 4.216838 5.890133 2.427804 0.000000 16 O 2.642747 4.982663 6.169771 2.830027 1.672314 17 H 3.937387 5.535977 5.894986 4.139094 3.460425 18 H 1.103799 2.406282 4.720191 1.768973 2.442114 19 O 2.658494 4.195691 5.614199 3.578897 1.458451 16 17 18 19 16 O 0.000000 17 H 2.011759 0.000000 18 H 3.630138 4.993523 0.000000 19 O 2.613546 3.880058 2.961468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613903 0.7922446 0.6623768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6369034399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771267097100E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049347 0.000039274 0.000080901 2 6 0.000036896 -0.000052041 -0.000034134 3 6 -0.000024542 -0.000025760 -0.000094024 4 6 0.000029031 -0.000055507 -0.000061102 5 6 0.000060093 0.000032554 0.000047063 6 6 0.000085098 0.000046041 0.000131998 7 1 -0.000008656 -0.000072726 -0.000196093 8 1 0.000000402 0.000006154 0.000013472 9 1 0.000002311 -0.000008145 -0.000004914 10 6 -0.000119689 0.000010748 -0.000222142 11 6 0.000019817 -0.000105499 -0.000085562 12 1 0.000005038 0.000006963 0.000006437 13 1 -0.000002036 0.000018389 0.000019638 14 1 0.000005772 -0.000026015 -0.000015938 15 16 -0.000103014 -0.000020823 0.000072055 16 8 0.000166089 0.000107248 0.000317529 17 1 -0.000056499 -0.000142823 0.000090570 18 1 0.000002820 0.000003863 -0.000021454 19 8 -0.000148278 0.000238102 -0.000044301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317529 RMS 0.000090305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219473850 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68304 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006018 0.178809 -0.536426 2 6 0 1.967464 1.110919 -0.552262 3 6 0 0.729163 0.804269 0.031565 4 6 0 0.534945 -0.456475 0.627852 5 6 0 1.581812 -1.392558 0.633197 6 6 0 2.811722 -1.074094 0.056491 7 1 0 -0.342230 2.440759 0.952808 8 1 0 3.964040 0.423311 -0.991391 9 1 0 2.120227 2.080250 -1.025675 10 6 0 -0.356874 1.839604 0.018442 11 6 0 -0.789818 -0.794242 1.208381 12 1 0 1.431082 -2.372413 1.082385 13 1 0 3.620001 -1.804047 0.062308 14 1 0 -0.964649 -0.255474 2.158127 15 16 0 -2.082243 -0.290147 0.004558 16 8 0 -1.698069 1.335940 -0.059453 17 1 0 -0.277441 2.518729 -0.856601 18 1 0 -0.892606 -1.869305 1.436942 19 8 0 -1.800901 -0.991398 -1.243058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395591 0.000000 3 C 2.428556 1.402953 0.000000 4 C 2.804520 2.429301 1.408103 0.000000 5 C 2.421895 2.796684 2.432081 1.404354 0.000000 6 C 1.399667 2.420255 2.804625 2.427266 1.395238 7 H 4.306391 3.060784 2.162099 3.044503 4.300978 8 H 1.088385 2.156839 3.414088 3.892899 3.407592 9 H 2.153942 1.089522 2.163549 3.417930 3.886147 10 C 3.791459 2.501845 1.500522 2.537460 3.818808 11 C 4.289470 3.785777 2.499487 1.485294 2.512658 12 H 3.407302 3.885020 3.418804 2.163441 1.088395 13 H 2.160365 3.406700 3.893739 3.413702 2.156259 14 H 4.818238 4.220252 2.917931 2.151959 3.178496 15 S 5.138383 4.321245 3.017031 2.695521 3.877601 16 O 4.867740 3.705351 2.486446 2.944740 4.322278 17 H 4.044607 2.667236 2.177490 3.422779 4.579791 18 H 4.825786 4.584612 3.428296 2.165321 2.645002 19 O 4.997518 4.370070 3.354147 3.040169 3.888960 6 7 8 9 10 6 C 0.000000 7 H 4.806765 0.000000 8 H 2.160583 5.137506 0.000000 9 H 3.405750 3.179317 2.479167 0.000000 10 C 4.304774 1.111144 4.657890 2.698910 0.000000 11 C 3.791604 3.275803 5.377788 4.660694 2.922420 12 H 2.155054 5.131087 4.304939 4.974439 4.697856 13 H 1.089119 5.874576 2.487925 4.303579 5.393853 14 H 4.398635 3.018257 5.888310 5.010854 3.055650 15 S 4.956628 3.374118 6.169155 4.933651 2.740973 16 O 5.114677 2.020791 5.810411 4.008362 1.434765 17 H 4.825458 1.812246 4.732770 2.443289 1.110504 18 H 4.032375 4.371950 5.894056 5.544423 4.006888 19 O 4.792907 4.327730 5.941320 4.985732 3.419235 11 12 13 14 15 11 C 0.000000 12 H 2.727434 0.000000 13 H 4.666873 2.480920 0.000000 14 H 1.105827 3.373156 5.273477 0.000000 15 S 1.836753 4.223860 5.900069 2.426536 0.000000 16 O 2.640075 4.984703 6.177072 2.826334 1.672078 17 H 3.937316 5.531906 5.892440 4.154160 3.447998 18 H 1.103887 2.403820 4.717785 1.769110 2.441454 19 O 2.659081 4.214333 5.634764 3.578961 1.458578 16 17 18 19 16 O 0.000000 17 H 2.013112 0.000000 18 H 3.627887 4.989349 0.000000 19 O 2.613043 3.845942 2.962789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667452 0.7901480 0.6608398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5737754963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771698654294E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040323 0.000036303 0.000071063 2 6 0.000031819 -0.000044278 -0.000024856 3 6 -0.000025651 -0.000011772 -0.000079945 4 6 0.000024130 -0.000048315 -0.000051939 5 6 0.000049545 0.000029124 0.000039000 6 6 0.000069747 0.000039135 0.000112635 7 1 -0.000015157 -0.000086317 -0.000204444 8 1 -0.000000456 0.000005475 0.000012041 9 1 0.000002101 -0.000006813 -0.000003648 10 6 -0.000128166 0.000018603 -0.000200690 11 6 0.000016592 -0.000092618 -0.000073969 12 1 0.000004004 0.000006061 0.000005260 13 1 -0.000002494 0.000015849 0.000016538 14 1 0.000005218 -0.000023831 -0.000015777 15 16 -0.000085891 -0.000020622 0.000060165 16 8 0.000194366 0.000113028 0.000279991 17 1 -0.000057857 -0.000149114 0.000109874 18 1 0.000002337 0.000005279 -0.000019425 19 8 -0.000124513 0.000214822 -0.000031875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279991 RMS 0.000085012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261966794 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94876 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010571 0.180666 -0.530879 2 6 0 1.968999 1.109029 -0.554152 3 6 0 0.728607 0.800482 0.024945 4 6 0 0.535804 -0.459033 0.623776 5 6 0 1.586051 -1.391585 0.636546 6 6 0 2.817646 -1.071136 0.064875 7 1 0 -0.329455 2.459229 0.921617 8 1 0 3.969911 0.427115 -0.981997 9 1 0 2.120949 2.077526 -1.029589 10 6 0 -0.357066 1.836365 0.001687 11 6 0 -0.788573 -0.801544 1.202648 12 1 0 1.436444 -2.370510 1.088186 13 1 0 3.628274 -1.798368 0.076862 14 1 0 -0.961684 -0.269518 2.156710 15 16 0 -2.085120 -0.290264 0.007387 16 8 0 -1.700686 1.336100 -0.043991 17 1 0 -0.286282 2.494602 -0.890086 18 1 0 -0.889865 -1.878331 1.424062 19 8 0 -1.807625 -0.980317 -1.247479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395446 0.000000 3 C 2.429089 1.403256 0.000000 4 C 2.804802 2.429070 1.407889 0.000000 5 C 2.421593 2.795975 2.431958 1.404576 0.000000 6 C 1.399697 2.420023 2.805108 2.427724 1.395106 7 H 4.296204 3.046937 2.162164 3.058371 4.310359 8 H 1.088383 2.156781 3.414584 3.893180 3.407365 9 H 2.153652 1.089548 2.163676 3.417664 3.885466 10 C 3.790243 2.499711 1.500760 2.540289 3.820787 11 C 4.289912 3.786929 2.501061 1.485389 2.511465 12 H 3.407014 3.884337 3.418582 2.163463 1.088419 13 H 2.160435 3.406512 3.894199 3.414133 2.156246 14 H 4.817116 4.223513 2.923423 2.151341 3.171889 15 S 5.145637 4.325417 3.017797 2.697714 3.884102 16 O 4.875247 3.711929 2.488595 2.944538 4.325047 17 H 4.043831 2.668138 2.176539 3.419293 4.575880 18 H 4.824382 4.583749 3.428268 2.165040 2.643343 19 O 5.007635 4.371379 3.350042 3.043845 3.903296 6 7 8 9 10 6 C 0.000000 7 H 4.806426 0.000000 8 H 2.160651 5.122283 0.000000 9 H 3.405482 3.155532 2.478867 0.000000 10 C 4.305386 1.111302 4.655787 2.694855 0.000000 11 C 3.791044 3.304906 5.378237 4.662321 2.930371 12 H 2.154821 5.145145 4.304743 4.973785 4.700527 13 H 1.089095 5.874041 2.488105 4.303349 5.394430 14 H 4.393369 3.061246 5.887053 5.016347 3.073180 15 S 4.964895 3.387903 6.177128 4.936878 2.740211 16 O 5.120738 2.018437 5.819088 4.015720 1.434457 17 H 4.822946 1.812563 4.732666 2.447074 1.110650 18 H 4.030457 4.402378 5.892505 5.543844 4.013228 19 O 4.808706 4.326711 5.952416 4.983128 3.405618 11 12 13 14 15 11 C 0.000000 12 H 2.724969 0.000000 13 H 4.665789 2.480775 0.000000 14 H 1.106008 3.362577 5.266010 0.000000 15 S 1.836053 4.230480 5.909491 2.425310 0.000000 16 O 2.637343 4.986218 6.183633 2.822626 1.671972 17 H 3.936548 5.527265 5.889679 4.168872 3.434641 18 H 1.103972 2.401409 4.715392 1.769240 2.440811 19 O 2.659614 4.232251 5.654386 3.579015 1.458721 16 17 18 19 16 O 0.000000 17 H 2.014583 0.000000 18 H 3.625628 4.984189 0.000000 19 O 2.612586 3.810154 2.964092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720460 0.7881779 0.6593892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5171823438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772086500496E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034329 0.000034336 0.000064187 2 6 0.000027801 -0.000038311 -0.000018118 3 6 -0.000026754 -0.000000722 -0.000070552 4 6 0.000020440 -0.000043128 -0.000045557 5 6 0.000042492 0.000026519 0.000033430 6 6 0.000059239 0.000034450 0.000099147 7 1 -0.000021040 -0.000099111 -0.000211143 8 1 -0.000000988 0.000004992 0.000011026 9 1 0.000001882 -0.000005791 -0.000002742 10 6 -0.000134305 0.000024489 -0.000184978 11 6 0.000014319 -0.000083800 -0.000065998 12 1 0.000003339 0.000005367 0.000004449 13 1 -0.000002589 0.000013921 0.000014371 14 1 0.000004864 -0.000022306 -0.000015801 15 16 -0.000074209 -0.000019889 0.000052333 16 8 0.000216727 0.000117989 0.000249548 17 1 -0.000058504 -0.000153845 0.000127249 18 1 0.000002007 0.000006340 -0.000018039 19 8 -0.000109052 0.000198501 -0.000022811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249548 RMS 0.000082210 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300547566 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 12.21448 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820332 0.158460 -0.748018 2 6 0 1.980093 1.183199 -0.479159 3 6 0 0.805992 1.011822 0.374690 4 6 0 0.531292 -0.326035 0.904022 5 6 0 1.470046 -1.393685 0.560473 6 6 0 2.556625 -1.162980 -0.211497 7 1 0 -0.847619 2.051246 1.313041 8 1 0 3.703050 0.286476 -1.370854 9 1 0 2.154163 2.181281 -0.882368 10 6 0 -0.070791 2.040141 0.556344 11 6 0 -0.625278 -0.610792 1.580020 12 1 0 1.256400 -2.385559 0.957891 13 1 0 3.260912 -1.957650 -0.457906 14 1 0 -1.205084 0.141090 2.102430 15 16 0 -2.028628 -0.270993 -0.276208 16 8 0 -1.741607 1.136402 -0.436828 17 1 0 0.006873 2.972557 0.010920 18 1 0 -0.860328 -1.616483 1.904227 19 8 0 -1.777455 -1.375442 -1.139731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352174 0.000000 3 C 2.458916 1.461829 0.000000 4 C 2.864206 2.507987 1.464757 0.000000 5 C 2.438151 2.825122 2.502388 1.462587 0.000000 6 C 1.450379 2.430758 2.852735 2.459031 1.352708 7 H 4.613509 3.458532 2.166872 2.778516 4.219653 8 H 1.087890 2.137244 3.459190 3.950984 3.396951 9 H 2.133925 1.090434 2.182978 3.480162 3.915379 10 C 3.687910 2.452090 1.363520 2.466206 3.763690 11 C 4.228916 3.774464 2.476737 1.369567 2.458206 12 H 3.439192 3.914700 3.476376 2.184107 1.089678 13 H 2.180870 3.392031 3.941778 3.459457 2.135967 14 H 4.932477 4.230360 2.790642 2.160877 3.448113 15 S 4.890752 4.269158 3.178735 2.819426 3.768447 16 O 4.675949 3.722235 2.676629 3.017063 4.208404 17 H 4.051010 2.708428 2.148349 3.457362 4.637559 18 H 4.871559 4.646153 3.467577 2.145291 2.699251 19 O 4.862708 4.593709 3.829712 3.257068 3.665690 6 7 8 9 10 6 C 0.000000 7 H 4.923854 0.000000 8 H 2.181586 5.570125 0.000000 9 H 3.434549 3.721212 2.495588 0.000000 10 C 4.213417 1.084515 4.585991 2.653344 0.000000 11 C 3.693095 2.684615 5.314806 4.645892 2.895309 12 H 2.133719 4.923237 4.306846 5.004853 4.637833 13 H 1.090063 6.007289 2.462734 4.305323 5.302007 14 H 4.604923 2.097525 6.014534 4.935173 2.698777 15 S 4.671657 3.051767 5.861839 4.886391 3.141275 16 O 4.879829 2.167532 5.589192 4.057992 2.143539 17 H 4.863474 1.809555 4.773475 2.456611 1.083014 18 H 4.044444 3.715090 5.930584 5.592430 3.976311 19 O 4.437455 4.315422 5.731607 5.307930 4.177987 11 12 13 14 15 11 C 0.000000 12 H 2.660367 0.000000 13 H 4.590167 2.491116 0.000000 14 H 1.083704 3.708480 5.559240 0.000000 15 S 2.351688 4.097048 5.554913 2.550677 0.000000 16 O 2.892499 4.830890 5.882074 2.779629 1.445317 17 H 3.962585 5.582784 5.925834 3.722964 3.840094 18 H 1.082485 2.442861 4.762425 1.801999 2.815948 19 O 3.051106 3.824216 5.117518 3.624787 1.424278 16 17 18 19 16 O 0.000000 17 H 2.574708 0.000000 18 H 3.719619 5.039438 0.000000 19 O 2.608585 4.838689 3.188245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487134 0.8073638 0.6867455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6957404072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= -0.012928 0.005899 0.008279 Rot= 0.999984 -0.005552 0.000731 -0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553588135449E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065287 -0.000144169 -0.000079101 2 6 0.000116212 0.000089919 0.000045525 3 6 0.000459646 -0.000007043 0.000172921 4 6 0.000348553 0.000119086 0.000083088 5 6 -0.000059798 -0.000032258 0.000013606 6 6 0.000048322 -0.000014676 -0.000109855 7 1 0.000146639 0.000059323 -0.000110367 8 1 -0.000004257 -0.000016280 -0.000018433 9 1 0.000020022 -0.000000785 -0.000010408 10 6 0.000881952 0.000840250 0.000971529 11 6 0.000620757 0.000088194 0.001214326 12 1 -0.000002107 -0.000008271 -0.000010315 13 1 -0.000004386 -0.000005179 -0.000012898 14 1 0.000072024 -0.000053222 -0.000004052 15 16 -0.001140734 -0.000566879 -0.001537007 16 8 -0.001660673 -0.000085086 -0.000836380 17 1 0.000208835 0.000091949 0.000213447 18 1 0.000089072 0.000012195 0.000135421 19 8 -0.000205367 -0.000367066 -0.000121046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660673 RMS 0.000469520 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 = 0.000002627 at pt 19 Maximum DWI gradient std dev = 0.070499436 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820765 0.158204 -0.749176 2 6 0 1.983132 1.183539 -0.479310 3 6 0 0.808608 1.015334 0.377298 4 6 0 0.532304 -0.325726 0.907201 5 6 0 1.470701 -1.394453 0.559744 6 6 0 2.556279 -1.164221 -0.212163 7 1 0 -0.847695 2.052773 1.307377 8 1 0 3.702776 0.284270 -1.373525 9 1 0 2.157430 2.181421 -0.883034 10 6 0 -0.054976 2.048593 0.567936 11 6 0 -0.613958 -0.609592 1.593955 12 1 0 1.256140 -2.386385 0.956692 13 1 0 3.260245 -1.958714 -0.459846 14 1 0 -1.204526 0.143553 2.101616 15 16 0 -2.033755 -0.272219 -0.283476 16 8 0 -1.757689 1.132553 -0.444162 17 1 0 0.031767 2.986523 0.033846 18 1 0 -0.850422 -1.614274 1.919547 19 8 0 -1.779393 -1.378825 -1.140925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351210 0.000000 3 C 2.460161 1.463413 0.000000 4 C 2.866152 2.511015 1.468190 0.000000 5 C 2.438583 2.826351 2.505739 1.464067 0.000000 6 C 1.451600 2.431428 2.855219 2.460188 1.351786 7 H 4.612635 3.458526 2.164409 2.778812 4.221053 8 H 1.087956 2.136699 3.460642 3.952936 3.396733 9 H 2.133386 1.090477 2.183465 3.483068 3.916641 10 C 3.684866 2.449270 1.360053 2.469290 3.765943 11 C 4.228131 3.776059 2.478776 1.366062 2.455891 12 H 3.439908 3.915989 3.479608 2.184651 1.089740 13 H 2.181329 3.391925 3.944147 3.460799 2.135514 14 H 4.932564 4.231301 2.790337 2.159497 3.449590 15 S 4.895764 4.277027 3.189583 2.829352 3.775135 16 O 4.690909 3.741334 2.697113 3.032627 4.220911 17 H 4.048583 2.705902 2.146399 3.461832 4.641126 18 H 4.872512 4.648795 3.470698 2.144092 2.699074 19 O 4.865940 4.600004 3.838586 3.263093 3.668191 6 7 8 9 10 6 C 0.000000 7 H 4.923930 0.000000 8 H 2.182050 5.569706 0.000000 9 H 3.435471 3.720918 2.495567 0.000000 10 C 4.213001 1.084064 4.582882 2.649094 0.000000 11 C 3.690538 2.687926 5.314049 4.648206 2.903640 12 H 2.133135 4.924959 4.306778 5.006172 4.641033 13 H 1.090016 6.007519 2.462036 4.305346 5.301465 14 H 4.605159 2.098396 6.014816 4.935969 2.702373 15 S 4.676448 3.056655 5.865635 4.893450 3.166487 16 O 4.892782 2.177794 5.603569 4.076873 2.182363 17 H 4.864397 1.807546 4.770658 2.450981 1.082815 18 H 4.043803 3.717794 5.931307 5.595439 3.984493 19 O 4.439223 4.317187 5.733600 5.314173 4.200121 11 12 13 14 15 11 C 0.000000 12 H 2.657134 0.000000 13 H 4.587775 2.491168 0.000000 14 H 1.083382 3.710298 5.560107 0.000000 15 S 2.377897 4.102576 5.558940 2.559131 0.000000 16 O 2.914981 4.840298 5.893712 2.786592 1.440630 17 H 3.972775 5.587385 5.926397 3.726469 3.871237 18 H 1.082271 2.441485 4.762115 1.802357 2.838080 19 O 3.070753 3.824871 5.118407 3.627971 1.422847 16 17 18 19 16 O 0.000000 17 H 2.620659 0.000000 18 H 3.735681 5.049897 0.000000 19 O 2.606332 4.869974 3.207010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395789 0.8037428 0.6844338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3033270668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 -0.000032 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) = -0.585322709935E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084138 -0.000131930 -0.000138794 2 6 0.000306561 0.000087257 0.000048874 3 6 0.000533983 0.000215816 0.000316363 4 6 0.000348037 0.000140124 0.000271985 5 6 0.000001085 -0.000062021 -0.000033683 6 6 0.000010825 -0.000095339 -0.000142066 7 1 0.000112523 0.000059374 -0.000098325 8 1 -0.000005721 -0.000024943 -0.000028941 9 1 0.000035874 0.000000219 -0.000007935 10 6 0.001668077 0.001156010 0.001451364 11 6 0.001197612 0.000186913 0.001786303 12 1 -0.000003571 -0.000008988 -0.000014372 13 1 -0.000008879 -0.000011008 -0.000022825 14 1 0.000063590 -0.000022856 0.000004454 15 16 -0.001774290 -0.000645002 -0.002449698 16 8 -0.002654744 -0.000390255 -0.001231279 17 1 0.000289035 0.000115463 0.000299023 18 1 0.000126340 0.000025260 0.000192120 19 8 -0.000330475 -0.000594094 -0.000202568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654744 RMS 0.000734757 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 = 0.000001789 at pt 14 Maximum DWI gradient std dev = 0.039617983 at pt 12 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53134 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821306 0.157765 -0.750383 2 6 0 1.986387 1.183906 -0.479142 3 6 0 0.811669 1.018665 0.380072 4 6 0 0.533735 -0.325132 0.910342 5 6 0 1.471343 -1.395055 0.559084 6 6 0 2.555944 -1.165463 -0.213043 7 1 0 -0.846571 2.055026 1.302839 8 1 0 3.702443 0.281942 -1.376447 9 1 0 2.161076 2.181570 -0.883330 10 6 0 -0.039666 2.056724 0.579423 11 6 0 -0.602787 -0.607925 1.607780 12 1 0 1.255744 -2.387057 0.955437 13 1 0 3.259285 -1.959999 -0.462162 14 1 0 -1.202920 0.146235 2.101903 15 16 0 -2.039084 -0.273656 -0.290915 16 8 0 -1.773899 1.129166 -0.451285 17 1 0 0.057031 3.000196 0.057306 18 1 0 -0.839763 -1.611507 1.935732 19 8 0 -1.781406 -1.382512 -1.142229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350417 0.000000 3 C 2.461244 1.464758 0.000000 4 C 2.867783 2.513575 1.471130 0.000000 5 C 2.438925 2.827405 2.508637 1.465342 0.000000 6 C 1.452612 2.432023 2.857393 2.461195 1.351019 7 H 4.611794 3.458317 2.162245 2.779289 4.222435 8 H 1.088016 2.136245 3.461892 3.954574 3.396529 9 H 2.132924 1.090513 2.183903 3.485549 3.917720 10 C 3.682335 2.446888 1.357232 2.472152 3.768068 11 C 4.227484 3.777528 2.480674 1.363111 2.453844 12 H 3.440483 3.917094 3.482411 2.185146 1.089792 13 H 2.181701 3.391857 3.946216 3.461962 2.135145 14 H 4.932552 4.232048 2.790055 2.158234 3.450731 15 S 4.901084 4.285363 3.201111 2.839906 3.781948 16 O 4.706272 3.760788 2.718185 3.048637 4.233690 17 H 4.046355 2.703535 2.144789 3.465938 4.644383 18 H 4.873291 4.651137 3.473487 2.143055 2.698745 19 O 4.869390 4.606783 3.847998 3.269706 3.670830 6 7 8 9 10 6 C 0.000000 7 H 4.924079 0.000000 8 H 2.182418 5.569195 0.000000 9 H 3.436253 3.720388 2.495509 0.000000 10 C 4.212800 1.083712 4.580246 2.645467 0.000000 11 C 3.688336 2.691417 5.313424 4.650360 2.911182 12 H 2.132641 4.926714 4.306690 5.007299 4.643992 13 H 1.089971 6.007804 2.461424 4.305350 5.301136 14 H 4.605278 2.099755 6.014975 4.936666 2.705749 15 S 4.681418 3.063478 5.869600 4.901064 3.191525 16 O 4.906080 2.189545 5.618188 4.096126 2.220426 17 H 4.865220 1.805879 4.767974 2.445802 1.082634 18 H 4.043145 3.720761 5.931890 5.598176 3.991948 19 O 4.441070 4.320757 5.735666 5.320984 4.222095 11 12 13 14 15 11 C 0.000000 12 H 2.654241 0.000000 13 H 4.585669 2.491213 0.000000 14 H 1.083086 3.711735 5.560749 0.000000 15 S 2.404107 4.108011 5.562895 2.569252 0.000000 16 O 2.937471 4.849889 5.905591 2.794806 1.436645 17 H 3.982194 5.591605 5.926872 3.730007 3.902956 18 H 1.082076 2.440001 4.761674 1.802541 2.861149 19 O 3.090578 3.825388 5.119038 3.632644 1.421512 16 17 18 19 16 O 0.000000 17 H 2.666782 0.000000 18 H 3.752566 5.059697 0.000000 19 O 2.604992 4.901721 3.226914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304516 0.8000189 0.6820430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9034950195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627934290299E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109872 -0.000149381 -0.000178105 2 6 0.000443328 0.000089953 0.000093148 3 6 0.000632015 0.000321442 0.000415838 4 6 0.000400517 0.000183148 0.000373689 5 6 0.000033790 -0.000057275 -0.000050806 6 6 -0.000008193 -0.000141247 -0.000187917 7 1 0.000110356 0.000065031 -0.000081741 8 1 -0.000006986 -0.000031107 -0.000037606 9 1 0.000049141 0.000000970 -0.000002185 10 6 0.002032020 0.001286480 0.001705769 11 6 0.001493906 0.000303267 0.002087220 12 1 -0.000005946 -0.000007844 -0.000017110 13 1 -0.000014656 -0.000016813 -0.000032509 14 1 0.000070880 -0.000003385 0.000018934 15 16 -0.002191484 -0.000767394 -0.003008146 16 8 -0.003223362 -0.000469762 -0.001407467 17 1 0.000333097 0.000126401 0.000346769 18 1 0.000153227 0.000040116 0.000229981 19 8 -0.000411522 -0.000772601 -0.000267756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223362 RMS 0.000888085 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 = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022552230 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821983 0.157141 -0.751644 2 6 0 1.989950 1.184306 -0.478603 3 6 0 0.815218 1.021862 0.383044 4 6 0 0.535609 -0.324229 0.913497 5 6 0 1.471988 -1.395479 0.558495 6 6 0 2.555595 -1.166736 -0.214177 7 1 0 -0.844234 2.057830 1.299561 8 1 0 3.702087 0.279471 -1.379616 9 1 0 2.165248 2.181767 -0.883104 10 6 0 -0.024883 2.064456 0.590773 11 6 0 -0.591764 -0.605688 1.621428 12 1 0 1.255209 -2.387550 0.954156 13 1 0 3.257964 -1.961554 -0.464946 14 1 0 -1.200264 0.149338 2.103202 15 16 0 -2.044625 -0.275301 -0.298544 16 8 0 -1.790286 1.126196 -0.458114 17 1 0 0.082194 3.013326 0.080933 18 1 0 -0.828532 -1.608058 1.952615 19 8 0 -1.783508 -1.386510 -1.143655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349777 0.000000 3 C 2.462187 1.465885 0.000000 4 C 2.869132 2.515696 1.473608 0.000000 5 C 2.439176 2.828277 2.511109 1.466428 0.000000 6 C 1.453439 2.432545 2.859291 2.462075 1.350389 7 H 4.610987 3.457963 2.160327 2.779787 4.223672 8 H 1.088070 2.135875 3.462965 3.955933 3.396333 9 H 2.132532 1.090541 2.184283 3.487623 3.918611 10 C 3.680296 2.444951 1.354963 2.474695 3.769989 11 C 4.226943 3.778817 2.482360 1.360645 2.452074 12 H 3.440928 3.918009 3.484802 2.185583 1.089837 13 H 2.182005 3.391826 3.948020 3.462969 2.134850 14 H 4.932410 4.232533 2.789697 2.157062 3.451595 15 S 4.906748 4.294260 3.213393 2.851148 3.788916 16 O 4.722102 3.780738 2.739906 3.065099 4.246737 17 H 4.044431 2.701468 2.143485 3.469585 4.647274 18 H 4.873931 4.653167 3.475909 2.142164 2.698361 19 O 4.873097 4.614149 3.858036 3.276983 3.673642 6 7 8 9 10 6 C 0.000000 7 H 4.924233 0.000000 8 H 2.182706 5.568625 0.000000 9 H 3.436904 3.719727 2.495421 0.000000 10 C 4.212768 1.083402 4.578090 2.642490 0.000000 11 C 3.686474 2.694748 5.312902 4.652279 2.917751 12 H 2.132227 4.928323 4.306588 5.008228 4.646616 13 H 1.089928 6.008074 2.460907 4.305345 5.300980 14 H 4.605299 2.101175 6.014981 4.937151 2.708622 15 S 4.686555 3.072194 5.873771 4.909371 3.216318 16 O 4.919729 2.202811 5.633140 4.115957 2.257685 17 H 4.865976 1.804521 4.765584 2.441305 1.082478 18 H 4.042533 3.723635 5.932372 5.600607 3.998477 19 O 4.442977 4.326085 5.737850 5.328524 4.243839 11 12 13 14 15 11 C 0.000000 12 H 2.651715 0.000000 13 H 4.583856 2.491254 0.000000 14 H 1.082794 3.712877 5.561209 0.000000 15 S 2.430278 4.113363 5.566739 2.581017 0.000000 16 O 2.959792 4.859625 5.917692 2.804053 1.433298 17 H 3.990565 5.595350 5.927304 3.733189 3.934772 18 H 1.081892 2.438546 4.761199 1.802582 2.884934 19 O 3.110566 3.825793 5.119351 3.638830 1.420275 16 17 18 19 16 O 0.000000 17 H 2.712566 0.000000 18 H 3.769977 5.068512 0.000000 19 O 2.604555 4.933459 3.247761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213913 0.7961863 0.6795693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4975923331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676047868956E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 0.000133607 -0.000166689 -0.000200876 2 6 0.000546718 0.000091352 0.000148532 3 6 0.000711532 0.000375652 0.000483072 4 6 0.000451673 0.000226271 0.000434736 5 6 0.000054541 -0.000038050 -0.000054701 6 6 -0.000025813 -0.000170718 -0.000232570 7 1 0.000110123 0.000068497 -0.000058591 8 1 -0.000007460 -0.000034843 -0.000042992 9 1 0.000060227 0.000002019 0.000005909 10 6 0.002163625 0.001291080 0.001794818 11 6 0.001622982 0.000414869 0.002183687 12 1 -0.000008177 -0.000005436 -0.000018124 13 1 -0.000020896 -0.000021737 -0.000041124 14 1 0.000078508 0.000013720 0.000033563 15 16 -0.002422932 -0.000856371 -0.003294135 16 8 -0.003500969 -0.000481338 -0.001437603 17 1 0.000345253 0.000122618 0.000362626 18 1 0.000167115 0.000053553 0.000247744 19 8 -0.000459658 -0.000884449 -0.000313971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500969 RMS 0.000959475 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 = 0.000000837 at pt 33 Maximum DWI gradient std dev = 0.015856956 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06273 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822801 0.156355 -0.752953 2 6 0 1.993865 1.184749 -0.477691 3 6 0 0.819255 1.024972 0.386229 4 6 0 0.537905 -0.323025 0.916714 5 6 0 1.472642 -1.395734 0.557976 6 6 0 2.555196 -1.168059 -0.215578 7 1 0 -0.840803 2.061025 1.297501 8 1 0 3.701748 0.276862 -1.382980 9 1 0 2.170023 2.182046 -0.882280 10 6 0 -0.010573 2.071775 0.601956 11 6 0 -0.580896 -0.602870 1.634824 12 1 0 1.254545 -2.387860 0.952880 13 1 0 3.256240 -1.963389 -0.468242 14 1 0 -1.196670 0.152946 2.105356 15 16 0 -2.050358 -0.277136 -0.306326 16 8 0 -1.806873 1.123521 -0.464632 17 1 0 0.106890 3.025739 0.104351 18 1 0 -0.816961 -1.603928 1.969899 19 8 0 -1.785702 -1.390757 -1.145209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349258 0.000000 3 C 2.463012 1.466832 0.000000 4 C 2.870251 2.517452 1.475692 0.000000 5 C 2.439353 2.828988 2.513211 1.467355 0.000000 6 C 1.454117 2.433002 2.860952 2.462850 1.349868 7 H 4.610219 3.457530 2.158614 2.780203 4.224702 8 H 1.088119 2.135572 3.463890 3.957064 3.396145 9 H 2.132198 1.090562 2.184608 3.489351 3.919335 10 C 3.678671 2.443405 1.353126 2.476887 3.771668 11 C 4.226470 3.779907 2.483804 1.358569 2.450562 12 H 3.441267 3.918757 3.486831 2.185961 1.089875 13 H 2.182257 3.391821 3.949597 3.463848 2.134614 14 H 4.932148 4.232761 2.789226 2.155961 3.452249 15 S 4.912745 4.303744 3.226421 2.863047 3.796025 16 O 4.738398 3.801254 2.762286 3.081979 4.259999 17 H 4.042834 2.699758 2.142426 3.472741 4.649783 18 H 4.874462 4.654906 3.477977 2.141395 2.697990 19 O 4.877060 4.622114 3.868701 3.284924 3.676638 6 7 8 9 10 6 C 0.000000 7 H 4.924348 0.000000 8 H 2.182935 5.568032 0.000000 9 H 3.437448 3.719028 2.495317 0.000000 10 C 4.212844 1.083135 4.576353 2.640098 0.000000 11 C 3.684901 2.697717 5.312448 4.653936 2.923322 12 H 2.131877 4.929688 4.306481 5.008986 4.648872 13 H 1.089886 6.008287 2.460477 4.305336 5.300937 14 H 4.605246 2.102388 6.014843 4.937392 2.710893 15 S 4.691812 3.082577 5.878164 4.918425 3.240846 16 O 4.933661 2.217503 5.648460 4.136497 2.294230 17 H 4.866672 1.803442 4.763558 2.437576 1.082338 18 H 4.041996 3.726200 5.932781 5.602731 4.004038 19 O 4.444908 4.332952 5.740174 5.336835 4.265302 11 12 13 14 15 11 C 0.000000 12 H 2.649543 0.000000 13 H 4.582304 2.491293 0.000000 14 H 1.082514 3.713805 5.561536 0.000000 15 S 2.456315 4.118633 5.570425 2.594218 0.000000 16 O 2.981805 4.869437 5.929935 2.814108 1.430449 17 H 3.997775 5.598586 5.927703 3.735804 3.966277 18 H 1.081720 2.437214 4.760746 1.802535 2.909097 19 O 3.130640 3.826133 5.119313 3.646389 1.419126 16 17 18 19 16 O 0.000000 17 H 2.757655 0.000000 18 H 3.787590 5.076178 0.000000 19 O 2.604847 4.964750 3.269219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124655 0.7922557 0.6770197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0881279028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726051929723E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154291 -0.000179851 -0.000210417 2 6 0.000623637 0.000092886 0.000204400 3 6 0.000771917 0.000397540 0.000525326 4 6 0.000495727 0.000264250 0.000469394 5 6 0.000066705 -0.000013938 -0.000050697 6 6 -0.000044004 -0.000188822 -0.000272657 7 1 0.000110613 0.000069251 -0.000034748 8 1 -0.000007077 -0.000036722 -0.000045411 9 1 0.000069456 0.000003336 0.000014971 10 6 0.002151248 0.001223275 0.001776150 11 6 0.001640083 0.000510308 0.002146525 12 1 -0.000009994 -0.000002598 -0.000017830 13 1 -0.000027088 -0.000025601 -0.000048505 14 1 0.000084672 0.000028072 0.000045486 15 16 -0.002518728 -0.000914315 -0.003380458 16 8 -0.003583452 -0.000465101 -0.001380242 17 1 0.000335450 0.000111314 0.000355035 18 1 0.000170081 0.000064449 0.000249694 19 8 -0.000483536 -0.000937732 -0.000346016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583452 RMS 0.000975594 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= -0.0002761692 Current lowest Hessian eigenvalue = 0.0000119375 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012434952 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32844 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823769 0.155428 -0.754299 2 6 0 1.998174 1.185246 -0.476399 3 6 0 0.823782 1.028036 0.389637 4 6 0 0.540612 -0.321528 0.920036 5 6 0 1.473307 -1.395829 0.557526 6 6 0 2.554713 -1.169444 -0.217257 7 1 0 -0.836376 2.064492 1.296603 8 1 0 3.701470 0.274120 -1.386478 9 1 0 2.175473 2.182437 -0.880792 10 6 0 0.003314 2.078689 0.612932 11 6 0 -0.570196 -0.599478 1.647903 12 1 0 1.253760 -2.387988 0.951635 13 1 0 3.254070 -1.965510 -0.472095 14 1 0 -1.192240 0.157113 2.108227 15 16 0 -2.056269 -0.279153 -0.314217 16 8 0 -1.823682 1.121040 -0.470835 17 1 0 0.130837 3.037335 0.127225 18 1 0 -0.805272 -1.599137 1.987297 19 8 0 -1.787989 -1.395190 -1.146904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348836 0.000000 3 C 2.463733 1.467627 0.000000 4 C 2.871183 2.518906 1.477441 0.000000 5 C 2.439473 2.829565 2.514994 1.468148 0.000000 6 C 1.454678 2.433404 2.862404 2.463534 1.349436 7 H 4.609489 3.457064 2.157071 2.780466 4.225482 8 H 1.088163 2.135325 3.464688 3.958009 3.395967 9 H 2.131913 1.090577 2.184880 3.490787 3.919922 10 C 3.677393 2.442202 1.351629 2.478719 3.773093 11 C 4.226044 3.780796 2.484996 1.356812 2.449286 12 H 3.441526 3.919366 3.488544 2.186283 1.089909 13 H 2.182470 3.391836 3.950974 3.464615 2.134425 14 H 4.931772 4.232740 2.788620 2.154917 3.452744 15 S 4.919075 4.313847 3.240193 2.875581 3.803263 16 O 4.755161 3.822400 2.785342 3.099260 4.273441 17 H 4.041579 2.698434 2.141569 3.475404 4.651918 18 H 4.874913 4.656382 3.479709 2.140732 2.697684 19 O 4.881277 4.630686 3.879991 3.293534 3.679828 6 7 8 9 10 6 C 0.000000 7 H 4.924389 0.000000 8 H 2.183118 5.567442 0.000000 9 H 3.437907 3.718359 2.495208 0.000000 10 C 4.212982 1.082907 4.574983 2.638228 0.000000 11 C 3.683577 2.700185 5.312040 4.655324 2.927910 12 H 2.131581 4.930745 4.306376 5.009603 4.650757 13 H 1.089846 6.008407 2.460123 4.305330 5.300967 14 H 4.605137 2.103204 6.014570 4.937373 2.712510 15 S 4.697145 3.094439 5.882807 4.928293 3.265104 16 O 4.947824 2.233543 5.664185 4.157868 2.330141 17 H 4.867323 1.802601 4.761941 2.434643 1.082209 18 H 4.041558 3.728298 5.933142 5.604558 4.008628 19 O 4.446826 4.341162 5.742660 5.345957 4.286447 11 12 13 14 15 11 C 0.000000 12 H 2.647711 0.000000 13 H 4.580987 2.491332 0.000000 14 H 1.082251 3.714587 5.561767 0.000000 15 S 2.482123 4.123816 5.573905 2.608660 0.000000 16 O 3.003408 4.879278 5.942252 2.824790 1.427994 17 H 4.003788 5.601316 5.928089 3.737724 3.997173 18 H 1.081558 2.436082 4.760367 1.802438 2.933312 19 O 3.150733 3.826454 5.118885 3.655193 1.418055 16 17 18 19 16 O 0.000000 17 H 2.801786 0.000000 18 H 3.805120 5.082622 0.000000 19 O 2.605716 4.995255 3.290979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037241 0.7882360 0.6743978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6769111876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775598764329E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171284 -0.000187038 -0.000209367 2 6 0.000679196 0.000094639 0.000254562 3 6 0.000812893 0.000400317 0.000548171 4 6 0.000529053 0.000293948 0.000486626 5 6 0.000072887 0.000009566 -0.000042721 6 6 -0.000063002 -0.000198881 -0.000305804 7 1 0.000109998 0.000067588 -0.000013062 8 1 -0.000005957 -0.000037191 -0.000045348 9 1 0.000076936 0.000004746 0.000023969 10 6 0.002055602 0.001118926 0.001688720 11 6 0.001585840 0.000583300 0.002026318 12 1 -0.000011342 0.000000188 -0.000016684 13 1 -0.000032885 -0.000028326 -0.000054522 14 1 0.000088398 0.000039672 0.000053877 15 16 -0.002518902 -0.000945536 -0.003322849 16 8 -0.003537537 -0.000442382 -0.001275178 17 1 0.000312148 0.000097217 0.000331612 18 1 0.000164654 0.000072161 0.000240002 19 8 -0.000489264 -0.000942914 -0.000368323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537537 RMS 0.000955446 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010542447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59415 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824897 0.154377 -0.755662 2 6 0 2.002912 1.185809 -0.474724 3 6 0 0.828803 1.031089 0.393275 4 6 0 0.543718 -0.319749 0.923494 5 6 0 1.473983 -1.395777 0.557144 6 6 0 2.554117 -1.170899 -0.219224 7 1 0 -0.831052 2.068149 1.296773 8 1 0 3.701297 0.271251 -1.390051 9 1 0 2.181662 2.182966 -0.878589 10 6 0 0.016822 2.085224 0.623653 11 6 0 -0.559682 -0.595534 1.660606 12 1 0 1.252858 -2.387940 0.950437 13 1 0 3.251418 -1.967919 -0.476541 14 1 0 -1.187067 0.161864 2.111691 15 16 0 -2.062349 -0.281351 -0.322163 16 8 0 -1.840730 1.118667 -0.476728 17 1 0 0.153844 3.048081 0.149269 18 1 0 -0.793667 -1.593731 2.004545 19 8 0 -1.790364 -1.399742 -1.148761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348494 0.000000 3 C 2.464361 1.468296 0.000000 4 C 2.871958 2.520113 1.478908 0.000000 5 C 2.439551 2.830036 2.516503 1.468823 0.000000 6 C 1.455145 2.433758 2.863672 2.464136 1.349077 7 H 4.608793 3.456599 2.155671 2.780537 4.225993 8 H 1.088202 2.135123 3.465376 3.958798 3.395804 9 H 2.131674 1.090587 2.185105 3.491983 3.920400 10 C 3.676406 2.441297 1.350402 2.480205 3.774269 11 C 4.225647 3.781495 2.485945 1.355316 2.448225 12 H 3.441724 3.919866 3.489988 2.186555 1.089937 13 H 2.182653 3.391868 3.952176 3.465286 2.134274 14 H 4.931291 4.232491 2.787874 2.153922 3.453122 15 S 4.925744 4.324602 3.254705 2.888723 3.810613 16 O 4.772393 3.844229 2.809089 3.116930 4.287032 17 H 4.040661 2.697495 2.140879 3.477601 4.653709 18 H 4.875309 4.657625 3.481132 2.140163 2.697478 19 O 4.885740 4.639864 3.891895 3.302812 3.683217 6 7 8 9 10 6 C 0.000000 7 H 4.924332 0.000000 8 H 2.183267 5.566871 0.000000 9 H 3.438298 3.717772 2.495102 0.000000 10 C 4.213151 1.082715 4.573932 2.636819 0.000000 11 C 3.682465 2.702078 5.311663 4.656451 2.931568 12 H 2.131331 4.931466 4.306279 5.010109 4.652287 13 H 1.089808 6.008415 2.459833 4.305330 5.301038 14 H 4.604985 2.103512 6.014172 4.937101 2.713471 15 S 4.702515 3.107602 5.887730 4.939038 3.289102 16 O 4.962167 2.250838 5.680347 4.180175 2.365496 17 H 4.867945 1.801959 4.760747 2.432480 1.082086 18 H 4.041236 3.729839 5.933476 5.606111 4.012289 19 O 4.448699 4.350538 5.745327 5.355910 4.307245 11 12 13 14 15 11 C 0.000000 12 H 2.646197 0.000000 13 H 4.579882 2.491370 0.000000 14 H 1.082009 3.715272 5.561931 0.000000 15 S 2.507607 4.128902 5.577137 2.624157 0.000000 16 O 3.024527 4.889109 5.954577 2.835959 1.425852 17 H 4.008640 5.603573 5.928479 3.738904 4.027267 18 H 1.081406 2.435195 4.760096 1.802320 2.957273 19 O 3.170784 3.826797 5.118034 3.665123 1.417053 16 17 18 19 16 O 0.000000 17 H 2.844792 0.000000 18 H 3.822323 5.087853 0.000000 19 O 2.607019 5.024734 3.312759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952047 0.7841362 0.6717053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2652918923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823223352540E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184542 -0.000188212 -0.000199951 2 6 0.000716965 0.000096225 0.000296194 3 6 0.000835559 0.000391882 0.000555637 4 6 0.000550402 0.000314409 0.000491142 5 6 0.000074730 0.000029835 -0.000033574 6 6 -0.000081807 -0.000202942 -0.000330625 7 1 0.000107802 0.000064340 0.000004795 8 1 -0.000004314 -0.000036612 -0.000043384 9 1 0.000082710 0.000006025 0.000032180 10 6 0.001915873 0.001001712 0.001559886 11 6 0.001488582 0.000631683 0.001859250 12 1 -0.000012289 0.000002662 -0.000015122 13 1 -0.000038025 -0.000029909 -0.000059054 14 1 0.000089578 0.000048462 0.000058885 15 16 -0.002454796 -0.000956125 -0.003164653 16 8 -0.003409672 -0.000421701 -0.001148710 17 1 0.000282063 0.000083221 0.000298975 18 1 0.000153470 0.000076537 0.000222577 19 8 -0.000481373 -0.000911492 -0.000384447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409672 RMS 0.000912470 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009163614 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85986 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826197 0.153221 -0.757023 2 6 0 2.008108 1.186447 -0.472663 3 6 0 0.834312 1.034159 0.397142 4 6 0 0.547208 -0.317699 0.927108 5 6 0 1.474664 -1.395589 0.556825 6 6 0 2.553385 -1.172431 -0.221480 7 1 0 -0.824927 2.071952 1.297885 8 1 0 3.701270 0.268265 -1.393634 9 1 0 2.188643 2.183648 -0.875636 10 6 0 0.029997 2.091418 0.634066 11 6 0 -0.549375 -0.591079 1.672884 12 1 0 1.251838 -2.387727 0.949291 13 1 0 3.248256 -1.970613 -0.481601 14 1 0 -1.181242 0.167191 2.115646 15 16 0 -2.068591 -0.283733 -0.330100 16 8 0 -1.858027 1.116326 -0.482320 17 1 0 0.175820 3.057996 0.170256 18 1 0 -0.782319 -1.587774 2.021405 19 8 0 -1.792821 -1.404348 -1.150805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348215 0.000000 3 C 2.464904 1.468859 0.000000 4 C 2.872604 2.521119 1.480140 0.000000 5 C 2.439601 2.830427 2.517782 1.469398 0.000000 6 C 1.455536 2.434075 2.864776 2.464663 1.348776 7 H 4.608132 3.456160 2.154397 2.780407 4.226243 8 H 1.088238 2.134958 3.465966 3.959458 3.395656 9 H 2.131473 1.090592 2.185292 3.492984 3.920798 10 C 3.675659 2.440645 1.349390 2.481376 3.775215 11 C 4.225271 3.782022 2.486666 1.354036 2.447357 12 H 3.441879 3.920282 3.491203 2.186781 1.089962 13 H 2.182811 3.391913 3.953222 3.465869 2.134153 14 H 4.930719 4.232042 2.786997 2.152970 3.453410 15 S 4.932762 4.336039 3.269949 2.902436 3.818052 16 O 4.790093 3.866783 2.833530 3.134976 4.300741 17 H 4.040057 2.696910 2.140328 3.479378 4.655197 18 H 4.875666 4.658665 3.482278 2.139677 2.697388 19 O 4.890441 4.649640 3.904392 3.312743 3.686806 6 7 8 9 10 6 C 0.000000 7 H 4.924173 0.000000 8 H 2.183390 5.566329 0.000000 9 H 3.438637 3.717294 2.495006 0.000000 10 C 4.213331 1.082557 4.573150 2.635804 0.000000 11 C 3.681535 2.703385 5.311308 4.657340 2.934384 12 H 2.131120 4.931856 4.306194 5.010532 4.653494 13 H 1.089772 6.008304 2.459593 4.305337 5.301132 14 H 4.604800 2.103285 6.013667 4.936598 2.713822 15 S 4.707892 3.121905 5.892971 4.950720 3.312859 16 O 4.976645 2.269283 5.696972 4.203500 2.400366 17 H 4.868550 1.801478 4.759953 2.431015 1.081969 18 H 4.041035 3.730803 5.933797 5.607414 4.015099 19 O 4.450498 4.360913 5.748185 5.366702 4.327679 11 12 13 14 15 11 C 0.000000 12 H 2.644976 0.000000 13 H 4.578965 2.491410 0.000000 14 H 1.081789 3.715894 5.562046 0.000000 15 S 2.532672 4.133870 5.580088 2.640529 0.000000 16 O 3.045113 4.898894 5.966852 2.847512 1.423964 17 H 4.012425 5.605409 5.928886 3.739374 4.056463 18 H 1.081263 2.434574 4.759952 1.802199 2.980704 19 O 3.190734 3.827190 5.116732 3.676066 1.416116 16 17 18 19 16 O 0.000000 17 H 2.886602 0.000000 18 H 3.839003 5.091951 0.000000 19 O 2.608624 5.053045 3.334318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869361 0.7799653 0.6689429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8542724713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868074326854E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194407 -0.000184236 -0.000184101 2 6 0.000739643 0.000097093 0.000328362 3 6 0.000841649 0.000376954 0.000550699 4 6 0.000559610 0.000325981 0.000485205 5 6 0.000073154 0.000045954 -0.000025319 6 6 -0.000098979 -0.000202218 -0.000346426 7 1 0.000104073 0.000060363 0.000018141 8 1 -0.000002338 -0.000035284 -0.000040064 9 1 0.000086827 0.000006975 0.000039176 10 6 0.001757377 0.000886320 0.001409136 11 6 0.001368127 0.000656274 0.001670637 12 1 -0.000012958 0.000004713 -0.000013506 13 1 -0.000042302 -0.000030404 -0.000061989 14 1 0.000088498 0.000054524 0.000061063 15 16 -0.002349869 -0.000951627 -0.002940180 16 8 -0.003232354 -0.000405703 -0.001017283 17 1 0.000250037 0.000070775 0.000262310 18 1 0.000138892 0.000077800 0.000200737 19 8 -0.000463493 -0.000854253 -0.000396599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232354 RMS 0.000856167 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008094638 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12557 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827681 0.151976 -0.758353 2 6 0 2.013783 1.187166 -0.470213 3 6 0 0.840299 1.037269 0.401228 4 6 0 0.551060 -0.315392 0.930878 5 6 0 1.475342 -1.395278 0.556558 6 6 0 2.552503 -1.174037 -0.224016 7 1 0 -0.818098 2.075894 1.299782 8 1 0 3.701431 0.265171 -1.397164 9 1 0 2.196456 2.184493 -0.871914 10 6 0 0.042883 2.097325 0.644116 11 6 0 -0.539297 -0.586164 1.684696 12 1 0 1.250690 -2.387359 0.948185 13 1 0 3.244574 -1.973578 -0.487272 14 1 0 -1.174850 0.173062 2.120002 15 16 0 -2.074991 -0.286307 -0.337963 16 8 0 -1.875577 1.113955 -0.487626 17 1 0 0.196756 3.067141 0.190027 18 1 0 -0.771365 -1.581345 2.037681 19 8 0 -1.795347 -1.408942 -1.153066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347988 0.000000 3 C 2.465372 1.469335 0.000000 4 C 2.873140 2.521962 1.481174 0.000000 5 C 2.439632 2.830758 2.518867 1.469886 0.000000 6 C 1.455867 2.434361 2.865736 2.465121 1.348524 7 H 4.607503 3.455759 2.153235 2.780096 4.226261 8 H 1.088270 2.134822 3.466472 3.960009 3.395525 9 H 2.131306 1.090594 2.185447 3.493825 3.921135 10 C 3.675105 2.440198 1.348550 2.482273 3.775961 11 C 4.224912 3.782400 2.487189 1.352937 2.446657 12 H 3.442004 3.920636 3.492228 2.186968 1.089984 13 H 2.182948 3.391967 3.954133 3.466374 2.134056 14 H 4.930073 4.231430 2.786011 2.152061 3.453631 15 S 4.940143 4.348183 3.285905 2.916668 3.825553 16 O 4.808256 3.890088 2.858658 3.153372 4.314537 17 H 4.039725 2.696630 2.139892 3.480793 4.656427 18 H 4.875996 4.659532 3.483185 2.139266 2.697413 19 O 4.895370 4.659994 3.917449 3.323297 3.690584 6 7 8 9 10 6 C 0.000000 7 H 4.923917 0.000000 8 H 2.183491 5.565822 0.000000 9 H 3.438934 3.716934 2.494921 0.000000 10 C 4.213508 1.082426 4.572590 2.635113 0.000000 11 C 3.680761 2.704153 5.310971 4.658020 2.936471 12 H 2.130943 4.931950 4.306124 5.010895 4.654422 13 H 1.089740 6.008086 2.459394 4.305352 5.301237 14 H 4.604590 2.102570 6.013073 4.935901 2.713651 15 S 4.713253 3.137194 5.898567 4.963388 3.336402 16 O 4.991221 2.288758 5.714080 4.227905 2.434820 17 H 4.869145 1.801126 4.759513 2.430142 1.081858 18 H 4.040949 3.731230 5.934112 5.608498 4.017169 19 O 4.452203 4.372135 5.751244 5.378319 4.347743 11 12 13 14 15 11 C 0.000000 12 H 2.644013 0.000000 13 H 4.578214 2.491450 0.000000 14 H 1.081593 3.716471 5.562126 0.000000 15 S 2.557229 4.138690 5.582737 2.657605 0.000000 16 O 3.065132 4.908594 5.979031 2.859374 1.422287 17 H 4.015277 5.606884 5.929316 3.739224 4.084755 18 H 1.081128 2.434208 4.759937 1.802089 3.003373 19 O 3.210533 3.827649 5.114969 3.687917 1.415240 16 17 18 19 16 O 0.000000 17 H 2.927236 0.000000 18 H 3.855010 5.095048 0.000000 19 O 2.610414 5.080128 3.355462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789407 0.7757327 0.6661107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4446237296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909721310654E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.76D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201500 -0.000176256 -0.000163461 2 6 0.000749523 0.000096748 0.000351090 3 6 0.000833267 0.000358433 0.000535620 4 6 0.000557169 0.000329634 0.000470092 5 6 0.000068667 0.000057931 -0.000019468 6 6 -0.000113166 -0.000197588 -0.000353057 7 1 0.000099157 0.000056318 0.000027008 8 1 -0.000000181 -0.000033448 -0.000035848 9 1 0.000089369 0.000007463 0.000044736 10 6 0.001596062 0.000780860 0.001250437 11 6 0.001238161 0.000660018 0.001477623 12 1 -0.000013482 0.000006324 -0.000012118 13 1 -0.000045567 -0.000029910 -0.000063270 14 1 0.000085631 0.000058068 0.000061069 15 16 -0.002221148 -0.000936380 -0.002676635 16 8 -0.003028355 -0.000394227 -0.000890405 17 1 0.000219184 0.000060362 0.000225393 18 1 0.000122845 0.000076466 0.000177091 19 8 -0.000438636 -0.000780817 -0.000405896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028355 RMS 0.000793214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007243280 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39128 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829364 0.150655 -0.759621 2 6 0 2.019952 1.187968 -0.467377 3 6 0 0.846741 1.040434 0.405514 4 6 0 0.555240 -0.312842 0.934787 5 6 0 1.476002 -1.394853 0.556324 6 6 0 2.551466 -1.175714 -0.226811 7 1 0 -0.810659 2.079995 1.302291 8 1 0 3.701823 0.261982 -1.400572 9 1 0 2.205127 2.185498 -0.867421 10 6 0 0.055530 2.103006 0.653750 11 6 0 -0.529468 -0.580848 1.696009 12 1 0 1.249394 -2.386849 0.947092 13 1 0 3.240379 -1.976796 -0.493521 14 1 0 -1.167971 0.179427 2.124687 15 16 0 -2.081545 -0.289082 -0.345682 16 8 0 -1.893379 1.111502 -0.492659 17 1 0 0.216717 3.075604 0.208487 18 1 0 -0.760905 -1.574531 2.053215 19 8 0 -1.797931 -1.413465 -1.155572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465774 1.469738 0.000000 4 C 2.873585 2.522672 1.482046 0.000000 5 C 2.439650 2.831043 2.519789 1.470301 0.000000 6 C 1.456149 2.434619 2.866572 2.465518 1.348312 7 H 4.606908 3.455401 2.152178 2.779642 4.226092 8 H 1.088300 2.134712 3.466905 3.960468 3.395412 9 H 2.131168 1.090593 2.185577 3.494537 3.921426 10 C 3.674703 2.439912 1.347848 2.482944 3.776539 11 C 4.224567 3.782656 2.487546 1.351990 2.446098 12 H 3.442106 3.920943 3.493094 2.187122 1.090003 13 H 2.183069 3.392028 3.954927 3.466811 2.133977 14 H 4.929375 4.230697 2.784951 2.151196 3.453797 15 S 4.947902 4.361050 3.302539 2.931348 3.833078 16 O 4.826883 3.914160 2.884445 3.172080 4.328384 17 H 4.039614 2.696594 2.139548 3.481907 4.657443 18 H 4.876304 4.660252 3.483890 2.138920 2.697540 19 O 4.900521 4.670899 3.931018 3.334424 3.694532 6 7 8 9 10 6 C 0.000000 7 H 4.923584 0.000000 8 H 2.183576 5.565351 0.000000 9 H 3.439198 3.716685 2.494848 0.000000 10 C 4.213679 1.082321 4.572205 2.634679 0.000000 11 C 3.680117 2.704472 5.310649 4.658525 2.937958 12 H 2.130795 4.931802 4.306069 5.011211 4.655121 13 H 1.089710 6.007779 2.459227 4.305374 5.301347 14 H 4.604364 2.101467 6.012417 4.935060 2.713073 15 S 4.718584 3.153330 5.904558 4.977078 3.359767 16 O 5.005865 2.309136 5.731691 4.253430 2.468923 17 H 4.869727 1.800874 4.759360 2.429741 1.081752 18 H 4.040963 3.731209 5.934422 5.609392 4.018625 19 O 4.453805 4.384069 5.754515 5.390736 4.367440 11 12 13 14 15 11 C 0.000000 12 H 2.643268 0.000000 13 H 4.577604 2.491491 0.000000 14 H 1.081420 3.717009 5.562181 0.000000 15 S 2.581195 4.143313 5.585079 2.675227 0.000000 16 O 3.084569 4.918166 5.991082 2.871494 1.420789 17 H 4.017357 5.608061 5.929763 3.738585 4.112203 18 H 1.081002 2.434065 4.760037 1.801994 3.025091 19 O 3.230133 3.828166 5.112750 3.700575 1.414425 16 17 18 19 16 O 0.000000 17 H 2.966784 0.000000 18 H 3.870238 5.097305 0.000000 19 O 2.612283 5.105997 3.376044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712373 0.7714485 0.6632088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0369657367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948016740585E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206591 -0.000165434 -0.000139406 2 6 0.000748636 0.000094890 0.000364844 3 6 0.000812789 0.000338116 0.000512322 4 6 0.000544146 0.000326669 0.000446843 5 6 0.000061540 0.000066193 -0.000016972 6 6 -0.000123345 -0.000189743 -0.000350911 7 1 0.000093485 0.000052588 0.000031938 8 1 0.000002068 -0.000031296 -0.000031089 9 1 0.000090450 0.000007423 0.000048793 10 6 0.001441458 0.000688758 0.001093657 11 6 0.001107904 0.000647083 0.001291232 12 1 -0.000014010 0.000007524 -0.000011156 13 1 -0.000047732 -0.000028568 -0.000062925 14 1 0.000081501 0.000059459 0.000059506 15 16 -0.002080512 -0.000913579 -0.002395518 16 8 -0.002813536 -0.000386067 -0.000772848 17 1 0.000191219 0.000051910 0.000190697 18 1 0.000106750 0.000073196 0.000153530 19 8 -0.000409403 -0.000699123 -0.000412535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813536 RMS 0.000728243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006573121 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65699 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831268 0.149275 -0.760788 2 6 0 2.026619 1.188850 -0.464165 3 6 0 0.853610 1.043667 0.409969 4 6 0 0.559703 -0.310068 0.938800 5 6 0 1.476622 -1.394325 0.556093 6 6 0 2.550282 -1.177453 -0.229836 7 1 0 -0.802693 2.084289 1.305239 8 1 0 3.702494 0.258710 -1.403785 9 1 0 2.214661 2.186653 -0.862176 10 6 0 0.067987 2.108521 0.662926 11 6 0 -0.519905 -0.575191 1.706797 12 1 0 1.247919 -2.386211 0.945964 13 1 0 3.235700 -1.980239 -0.500286 14 1 0 -1.160679 0.186225 2.129639 15 16 0 -2.088246 -0.292064 -0.353191 16 8 0 -1.911430 1.108922 -0.497428 17 1 0 0.235817 3.083484 0.225601 18 1 0 -0.751004 -1.567417 2.067896 19 8 0 -1.800557 -1.417863 -1.158348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347650 0.000000 3 C 2.466119 1.470081 0.000000 4 C 2.873953 2.523273 1.482782 0.000000 5 C 2.439661 2.831292 2.520576 1.470653 0.000000 6 C 1.456390 2.434855 2.867301 2.465861 1.348133 7 H 4.606346 3.455084 2.151219 2.779091 4.225785 8 H 1.088327 2.134620 3.467276 3.960852 3.395314 9 H 2.131054 1.090589 2.185688 3.495142 3.921682 10 C 3.674416 2.439748 1.347259 2.483438 3.776983 11 C 4.224238 3.782816 2.487771 1.351171 2.445653 12 H 3.442193 3.921211 3.493828 2.187250 1.090019 13 H 2.183176 3.392094 3.955619 3.467189 2.133913 14 H 4.928649 4.229887 2.783852 2.150377 3.453918 15 S 4.956060 4.374647 3.319805 2.946388 3.840581 16 O 4.845974 3.939000 2.910854 3.191048 4.342240 17 H 4.039668 2.696737 2.139279 3.482779 4.658283 18 H 4.876593 4.660850 3.484432 2.138629 2.697745 19 O 4.905893 4.682320 3.945041 3.346053 3.698616 6 7 8 9 10 6 C 0.000000 7 H 4.923195 0.000000 8 H 2.183647 5.564913 0.000000 9 H 3.439433 3.716530 2.494784 0.000000 10 C 4.213838 1.082237 4.571951 2.634436 0.000000 11 C 3.679580 2.704451 5.310345 4.658890 2.938979 12 H 2.130669 4.931476 4.306027 5.011491 4.655638 13 H 1.089682 6.007406 2.459086 4.305400 5.301455 14 H 4.604125 2.100104 6.011722 4.934126 2.712211 15 S 4.723883 3.170187 5.910987 4.991805 3.382993 16 O 5.020556 2.330289 5.749825 4.280090 2.502741 17 H 4.870293 1.800697 4.759422 2.429690 1.081653 18 H 4.041055 3.730854 5.934725 5.610128 4.019603 19 O 4.455303 4.396597 5.758013 5.403909 4.386785 11 12 13 14 15 11 C 0.000000 12 H 2.642699 0.000000 13 H 4.577110 2.491531 0.000000 14 H 1.081269 3.717507 5.562214 0.000000 15 S 2.604497 4.147680 5.587125 2.693248 0.000000 16 O 3.103416 4.927557 6.002988 2.883830 1.419448 17 H 4.018826 5.608996 5.930220 3.737602 4.138912 18 H 1.080884 2.434101 4.760230 1.801917 3.045718 19 O 3.249495 3.828711 5.110107 3.713947 1.413671 16 17 18 19 16 O 0.000000 17 H 3.005384 0.000000 18 H 3.884619 5.098896 0.000000 19 O 2.614145 5.130717 3.395964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638424 0.7671224 0.6602372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6318410725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982996632854E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210476 -0.000152850 -0.000113074 2 6 0.000738812 0.000091479 0.000370364 3 6 0.000782741 0.000317074 0.000482531 4 6 0.000522137 0.000318459 0.000416696 5 6 0.000051986 0.000071283 -0.000018226 6 6 -0.000128962 -0.000179322 -0.000340910 7 1 0.000087463 0.000049313 0.000033756 8 1 0.000004371 -0.000028981 -0.000026039 9 1 0.000090216 0.000006862 0.000051383 10 6 0.001298620 0.000610433 0.000945478 11 6 0.000983278 0.000622100 0.001117959 12 1 -0.000014635 0.000008370 -0.000010737 13 1 -0.000048769 -0.000026556 -0.000061092 14 1 0.000076563 0.000059152 0.000056885 15 16 -0.001935983 -0.000885354 -0.002113280 16 8 -0.002598730 -0.000379761 -0.000666355 17 1 0.000166845 0.000045100 0.000159616 18 1 0.000091535 0.000068683 0.000131302 19 8 -0.000377963 -0.000615484 -0.000416259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598730 RMS 0.000664367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006073767 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92270 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833418 0.147850 -0.761812 2 6 0 2.033781 1.189805 -0.460593 3 6 0 0.860867 1.046972 0.414550 4 6 0 0.564397 -0.307088 0.942867 5 6 0 1.477174 -1.393706 0.555826 6 6 0 2.548965 -1.179240 -0.233045 7 1 0 -0.794274 2.088817 1.308462 8 1 0 3.703498 0.255373 -1.406723 9 1 0 2.225051 2.187938 -0.856219 10 6 0 0.080302 2.113931 0.671613 11 6 0 -0.510620 -0.569250 1.717045 12 1 0 1.246217 -2.385462 0.944738 13 1 0 3.230585 -1.983873 -0.507476 14 1 0 -1.153043 0.193395 2.134806 15 16 0 -2.095088 -0.295261 -0.360430 16 8 0 -1.929723 1.106184 -0.501940 17 1 0 0.254197 3.090885 0.241387 18 1 0 -0.741698 -1.560077 2.081654 19 8 0 -1.803213 -1.422093 -1.161412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466416 1.470376 0.000000 4 C 2.874258 2.523783 1.483406 0.000000 5 C 2.439665 2.831510 2.521250 1.470952 0.000000 6 C 1.456597 2.435070 2.867939 2.466156 1.347980 7 H 4.605816 3.454805 2.150352 2.778490 4.225388 8 H 1.088352 2.134544 3.467595 3.961173 3.395229 9 H 2.130958 1.090584 2.185785 3.495660 3.921908 10 C 3.674211 2.439669 1.346761 2.483800 3.777324 11 C 4.223927 3.782904 2.487900 1.350460 2.445298 12 H 3.442265 3.921447 3.494453 2.187355 1.090034 13 H 2.183271 3.392163 3.956225 3.467515 2.133860 14 H 4.927915 4.229040 2.782752 2.149605 3.453999 15 S 4.964638 4.388966 3.337643 2.961686 3.848008 16 O 4.865536 3.964602 2.937831 3.210208 4.356060 17 H 4.039832 2.696999 2.139069 3.483464 4.658981 18 H 4.876860 4.661347 3.484846 2.138387 2.698003 19 O 4.911491 4.694218 3.959452 3.358095 3.702790 6 7 8 9 10 6 C 0.000000 7 H 4.922772 0.000000 8 H 2.183708 5.564504 0.000000 9 H 3.439644 3.716449 2.494728 0.000000 10 C 4.213986 1.082169 4.571791 2.634330 0.000000 11 C 3.679130 2.704204 5.310059 4.659149 2.939656 12 H 2.130562 4.931032 4.305997 5.011741 4.656017 13 H 1.089657 6.006990 2.458966 4.305430 5.301559 14 H 4.603880 2.098614 6.011012 4.933148 2.711186 15 S 4.729151 3.187656 5.917899 5.007563 3.406118 16 O 5.035286 2.352098 5.768508 4.307882 2.536332 17 H 4.870833 1.800578 4.759630 2.429880 1.081561 18 H 4.041204 3.730283 5.935015 5.610732 4.020227 19 O 4.456713 4.409617 5.761765 5.417783 4.405800 11 12 13 14 15 11 C 0.000000 12 H 2.642265 0.000000 13 H 4.576709 2.491569 0.000000 14 H 1.081138 3.717959 5.562225 0.000000 15 S 2.627073 4.151714 5.588902 2.711538 0.000000 16 O 3.121670 4.936706 6.014753 2.896350 1.418245 17 H 4.019838 5.609740 5.930670 3.736416 4.165010 18 H 1.080774 2.434265 4.760486 1.801858 3.065159 19 O 3.268586 3.829227 5.107089 3.727946 1.412980 16 17 18 19 16 O 0.000000 17 H 3.043202 0.000000 18 H 3.898115 5.099983 0.000000 19 O 2.615930 5.154391 3.415162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567725 0.7627646 0.6571966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2297617377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101480993633E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213824 -0.000139413 -0.000085445 2 6 0.000721722 0.000086681 0.000368580 3 6 0.000745617 0.000296011 0.000447940 4 6 0.000493097 0.000306312 0.000381210 5 6 0.000040308 0.000073754 -0.000023083 6 6 -0.000129922 -0.000166971 -0.000324382 7 1 0.000081412 0.000046473 0.000033346 8 1 0.000006708 -0.000026621 -0.000020888 9 1 0.000088829 0.000005847 0.000052614 10 6 0.001169637 0.000544520 0.000810009 11 6 0.000867715 0.000589474 0.000961060 12 1 -0.000015415 0.000008929 -0.000010895 13 1 -0.000048727 -0.000024074 -0.000058018 14 1 0.000071247 0.000057614 0.000053593 15 16 -0.001792737 -0.000853128 -0.001841988 16 8 -0.002391028 -0.000374066 -0.000570904 17 1 0.000146088 0.000039563 0.000132726 18 1 0.000077725 0.000063545 0.000111116 19 8 -0.000346099 -0.000534452 -0.000416591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391028 RMS 0.000603568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005743753 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.18841 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835842 0.146395 -0.762647 2 6 0 2.041427 1.190824 -0.456690 3 6 0 0.868470 1.050351 0.419209 4 6 0 0.569262 -0.303923 0.946925 5 6 0 1.477625 -1.393004 0.555479 6 6 0 2.547541 -1.181060 -0.236389 7 1 0 -0.785463 2.093613 1.311824 8 1 0 3.704896 0.251988 -1.409298 9 1 0 2.236267 2.189329 -0.849608 10 6 0 0.092519 2.119286 0.679794 11 6 0 -0.501624 -0.563072 1.726744 12 1 0 1.244235 -2.384621 0.943330 13 1 0 3.225102 -1.987658 -0.514982 14 1 0 -1.145119 0.200886 2.140141 15 16 0 -2.102062 -0.298676 -0.367352 16 8 0 -1.948252 1.103262 -0.506189 17 1 0 0.272006 3.097903 0.255904 18 1 0 -0.733000 -1.552571 2.094455 19 8 0 -1.805888 -1.426119 -1.164775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466672 1.470632 0.000000 4 C 2.874510 2.524217 1.483937 0.000000 5 C 2.439664 2.831700 2.521830 1.471208 0.000000 6 C 1.456777 2.435265 2.868498 2.466412 1.347848 7 H 4.605317 3.454559 2.149571 2.777879 4.224942 8 H 1.088376 2.134480 3.467871 3.961442 3.395156 9 H 2.130876 1.090578 2.185871 3.496104 3.922106 10 C 3.674065 2.439647 1.346338 2.484066 3.777586 11 C 4.223635 3.782941 2.487959 1.349842 2.445011 12 H 3.442326 3.921655 3.494987 2.187443 1.090047 13 H 2.183356 3.392231 3.956757 3.467798 2.133816 14 H 4.927190 4.228189 2.781680 2.148883 3.454045 15 S 4.973656 4.403986 3.355982 2.977134 3.855300 16 O 4.885583 3.990947 2.965314 3.229487 4.369797 17 H 4.040063 2.697331 2.138903 3.484005 4.659562 18 H 4.877105 4.661760 3.485163 2.138185 2.698291 19 O 4.917333 4.706550 3.974179 3.370451 3.706997 6 7 8 9 10 6 C 0.000000 7 H 4.922333 0.000000 8 H 2.183760 5.564118 0.000000 9 H 3.439833 3.716423 2.494677 0.000000 10 C 4.214120 1.082116 4.571692 2.634318 0.000000 11 C 3.678751 2.703831 5.309792 4.659329 2.940095 12 H 2.130470 4.930522 4.305974 5.011963 4.656295 13 H 1.089634 6.006549 2.458865 4.305461 5.301656 14 H 4.603630 2.097112 6.010306 4.932168 2.710097 15 S 4.734402 3.205638 5.925340 5.024325 3.429175 16 O 5.050057 2.374457 5.787777 4.336782 2.569749 17 H 4.871338 1.800501 4.759923 2.430223 1.081475 18 H 4.041387 3.729601 5.935287 5.611227 4.020607 19 O 4.458060 4.423045 5.765811 5.432294 4.424509 11 12 13 14 15 11 C 0.000000 12 H 2.641932 0.000000 13 H 4.576381 2.491603 0.000000 14 H 1.081025 3.718362 5.562215 0.000000 15 S 2.648876 4.155330 5.590450 2.729986 0.000000 16 O 3.139330 4.945545 6.026397 2.909015 1.417167 17 H 4.020524 5.610335 5.931102 3.735144 4.190632 18 H 1.080673 2.434514 4.760780 1.801816 3.083355 19 O 3.287375 3.829632 5.103764 3.742490 1.412350 16 17 18 19 16 O 0.000000 17 H 3.080410 0.000000 18 H 3.910708 5.100707 0.000000 19 O 2.617589 5.177137 3.433607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500439 0.7583847 0.6540883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8312422040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104366903614E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217058 -0.000125879 -0.000057442 2 6 0.000698896 0.000080832 0.000360656 3 6 0.000703762 0.000275362 0.000410189 4 6 0.000459087 0.000291438 0.000342162 5 6 0.000027034 0.000074118 -0.000030939 6 6 -0.000126596 -0.000153335 -0.000302953 7 1 0.000075537 0.000043953 0.000031497 8 1 0.000009073 -0.000024310 -0.000015771 9 1 0.000086477 0.000004483 0.000052671 10 6 0.001054687 0.000488934 0.000689265 11 6 0.000762901 0.000552893 0.000821571 12 1 -0.000016351 0.000009271 -0.000011580 13 1 -0.000047702 -0.000021319 -0.000054005 14 1 0.000065876 0.000055259 0.000049914 15 16 -0.001654007 -0.000817816 -0.001589783 16 8 -0.002194724 -0.000368057 -0.000485628 17 1 0.000128623 0.000034973 0.000110039 18 1 0.000065528 0.000058272 0.000093265 19 8 -0.000315158 -0.000459072 -0.000413129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194724 RMS 0.000546987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574714 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.45412 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838575 0.144922 -0.763243 2 6 0 2.049539 1.191895 -0.452486 3 6 0 0.876375 1.053800 0.423889 4 6 0 0.574240 -0.300593 0.950908 5 6 0 1.477942 -1.392233 0.555001 6 6 0 2.546043 -1.182897 -0.239813 7 1 0 -0.776309 2.098702 1.315212 8 1 0 3.706754 0.248570 -1.411418 9 1 0 2.248269 2.190797 -0.842416 10 6 0 0.104679 2.124627 0.687463 11 6 0 -0.492922 -0.556696 1.735888 12 1 0 1.241910 -2.383707 0.941650 13 1 0 3.219327 -1.991556 -0.522683 14 1 0 -1.136956 0.208655 2.145600 15 16 0 -2.109156 -0.302306 -0.373919 16 8 0 -1.967011 1.100143 -0.510167 17 1 0 0.289383 3.104623 0.269238 18 1 0 -0.724909 -1.544944 2.106293 19 8 0 -1.808572 -1.429922 -1.168435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466895 1.470856 0.000000 4 C 2.874719 2.524587 1.484391 0.000000 5 C 2.439658 2.831866 2.522330 1.471427 0.000000 6 C 1.456934 2.435442 2.868990 2.466634 1.347735 7 H 4.604847 3.454341 2.148870 2.777286 4.224476 8 H 1.088398 2.134426 3.468110 3.961667 3.395091 9 H 2.130806 1.090571 2.185951 3.496485 3.922279 10 C 3.673958 2.439662 1.345978 2.484267 3.777790 11 C 4.223362 3.782943 2.487974 1.349302 2.444774 12 H 3.442377 3.921837 3.495447 2.187518 1.090060 13 H 2.183432 3.392299 3.957224 3.468042 2.133780 14 H 4.926487 4.227359 2.780659 2.148212 3.454061 15 S 4.983134 4.419678 3.374747 2.992621 3.862396 16 O 4.906133 4.018011 2.993234 3.248808 4.383402 17 H 4.040325 2.697695 2.138773 3.484438 4.660047 18 H 4.877325 4.662102 3.485408 2.138016 2.698589 19 O 4.923443 4.719272 3.989150 3.383015 3.711176 6 7 8 9 10 6 C 0.000000 7 H 4.921892 0.000000 8 H 2.183806 5.563754 0.000000 9 H 3.440001 3.716438 2.494631 0.000000 10 C 4.214239 1.082073 4.571634 2.634366 0.000000 11 C 3.678427 2.703408 5.309545 4.659452 2.940376 12 H 2.130390 4.929985 4.305957 5.012159 4.656499 13 H 1.089613 6.006096 2.458780 4.305491 5.301740 14 H 4.603378 2.095684 6.009617 4.931214 2.709017 15 S 4.739652 3.224048 5.933353 5.042044 3.452188 16 O 5.064880 2.397269 5.807670 4.366749 2.603033 17 H 4.871803 1.800455 4.760258 2.430655 1.081397 18 H 4.041586 3.728889 5.935539 5.611633 4.020827 19 O 4.459376 4.436808 5.770199 5.447371 4.442939 11 12 13 14 15 11 C 0.000000 12 H 2.641671 0.000000 13 H 4.576108 2.491633 0.000000 14 H 1.080928 3.718715 5.562182 0.000000 15 S 2.669871 4.158437 5.591818 2.748496 0.000000 16 O 3.156392 4.954004 6.037952 2.921787 1.416203 17 H 4.020985 5.610812 5.931504 3.733873 4.215899 18 H 1.080580 2.434809 4.761090 1.801787 3.100281 19 O 3.305836 3.829831 5.100216 3.757504 1.411781 16 17 18 19 16 O 0.000000 17 H 3.117166 0.000000 18 H 3.922392 5.101180 0.000000 19 O 2.619093 5.199078 3.451290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436730 0.7539919 0.6509140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4368131745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106981589117E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220335 -0.000112857 -0.000029931 2 6 0.000671759 0.000074332 0.000347917 3 6 0.000659230 0.000255408 0.000370908 4 6 0.000422183 0.000274817 0.000301400 5 6 0.000012797 0.000072878 -0.000040898 6 6 -0.000119628 -0.000139026 -0.000278318 7 1 0.000069965 0.000041636 0.000028833 8 1 0.000011412 -0.000022117 -0.000010824 9 1 0.000083353 0.000002905 0.000051762 10 6 0.000952830 0.000441565 0.000583633 11 6 0.000669264 0.000515077 0.000699109 12 1 -0.000017392 0.000009486 -0.000012685 13 1 -0.000045855 -0.000018476 -0.000049405 14 1 0.000060671 0.000052414 0.000046044 15 16 -0.001521736 -0.000780125 -0.001361460 16 8 -0.002012030 -0.000361216 -0.000409415 17 1 0.000113958 0.000031071 0.000091231 18 1 0.000054965 0.000053194 0.000077789 19 8 -0.000286081 -0.000390967 -0.000405690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012030 RMS 0.000495156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556394 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.71984 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841648 0.143444 -0.763553 2 6 0 2.058092 1.193004 -0.448020 3 6 0 0.884535 1.057313 0.428535 4 6 0 0.579272 -0.297119 0.954748 5 6 0 1.478091 -1.391401 0.554343 6 6 0 2.544505 -1.184734 -0.243261 7 1 0 -0.766856 2.104094 1.318542 8 1 0 3.709138 0.245139 -1.412994 9 1 0 2.261001 2.192312 -0.834724 10 6 0 0.116810 2.129981 0.694625 11 6 0 -0.484517 -0.550151 1.744476 12 1 0 1.239180 -2.382738 0.939605 13 1 0 3.213347 -1.995525 -0.530462 14 1 0 -1.128594 0.216671 2.151142 15 16 0 -2.116355 -0.306147 -0.380108 16 8 0 -1.985991 1.096818 -0.513852 17 1 0 0.306449 3.111113 0.281487 18 1 0 -0.717414 -1.537226 2.117182 19 8 0 -1.811262 -1.433489 -1.172382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467088 1.471053 0.000000 4 C 2.874891 2.524903 1.484780 0.000000 5 C 2.439649 2.832010 2.522763 1.471615 0.000000 6 C 1.457070 2.435603 2.869423 2.466826 1.347636 7 H 4.604407 3.454150 2.148244 2.776729 4.224010 8 H 1.088418 2.134379 3.468319 3.961856 3.395033 9 H 2.130745 1.090563 2.186025 3.496811 3.922429 10 C 3.673875 2.439701 1.345668 2.484422 3.777949 11 C 4.223110 3.782921 2.487960 1.348830 2.444575 12 H 3.442418 3.921996 3.495843 2.187582 1.090071 13 H 2.183502 3.392363 3.957633 3.468254 2.133748 14 H 4.925813 4.226563 2.779702 2.147590 3.454051 15 S 4.993091 4.435998 3.393858 3.008044 3.869240 16 O 4.927206 4.045762 3.021518 3.268091 4.396832 17 H 4.040595 2.698069 2.138668 3.484790 4.660453 18 H 4.877521 4.662387 3.485599 2.137876 2.698884 19 O 4.929850 4.732342 4.004292 3.395684 3.715265 6 7 8 9 10 6 C 0.000000 7 H 4.921456 0.000000 8 H 2.183845 5.563409 0.000000 9 H 3.440151 3.716484 2.494590 0.000000 10 C 4.214342 1.082038 4.571598 2.634455 0.000000 11 C 3.678148 2.702988 5.309317 4.659532 2.940559 12 H 2.130319 4.929445 4.305944 5.012329 4.656648 13 H 1.089594 6.005639 2.458708 4.305521 5.301810 14 H 4.603125 2.094384 6.008954 4.930305 2.707994 15 S 4.744920 3.242810 5.941981 5.060655 3.475169 16 O 5.079773 2.420447 5.828233 4.397727 2.636212 17 H 4.872223 1.800431 4.760606 2.431131 1.081326 18 H 4.041789 3.728200 5.935767 5.611965 4.020946 19 O 4.460701 4.450840 5.774989 5.462945 4.461110 11 12 13 14 15 11 C 0.000000 12 H 2.641463 0.000000 13 H 4.575877 2.491659 0.000000 14 H 1.080846 3.719019 5.562127 0.000000 15 S 2.690036 4.160949 5.593061 2.766990 0.000000 16 O 3.172850 4.962013 6.049460 2.934617 1.415342 17 H 4.021295 5.611195 5.931869 3.732660 4.240915 18 H 1.080494 2.435127 4.761401 1.801770 3.115935 19 O 3.323944 3.829721 5.096532 3.772913 1.411269 16 17 18 19 16 O 0.000000 17 H 3.153606 0.000000 18 H 3.933168 5.101483 0.000000 19 O 2.620428 5.220330 3.468212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376757 0.7495948 0.6476763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0470189074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109349961240E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223529 -0.000100794 -0.000003739 2 6 0.000641601 0.000067593 0.000331793 3 6 0.000613741 0.000236310 0.000331558 4 6 0.000384204 0.000257303 0.000260630 5 6 -0.000001621 0.000070504 -0.000051905 6 6 -0.000109894 -0.000124584 -0.000252123 7 1 0.000064734 0.000039421 0.000025773 8 1 0.000013659 -0.000020094 -0.000006157 9 1 0.000079658 0.000001240 0.000050133 10 6 0.000862606 0.000400552 0.000492368 11 6 0.000586468 0.000477800 0.000592508 12 1 -0.000018454 0.000009650 -0.000014070 13 1 -0.000043370 -0.000015687 -0.000044532 14 1 0.000055766 0.000049308 0.000042115 15 16 -0.001397071 -0.000740548 -0.001159044 16 8 -0.001843666 -0.000353315 -0.000341204 17 1 0.000101590 0.000027675 0.000075803 18 1 0.000045928 0.000048490 0.000064542 19 8 -0.000259407 -0.000330824 -0.000394450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843666 RMS 0.000448182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668187 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.98555 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845092 0.141971 -0.763536 2 6 0 2.067061 1.194140 -0.443328 3 6 0 0.892908 1.060881 0.433096 4 6 0 0.584307 -0.293521 0.958385 5 6 0 1.478043 -1.390518 0.553460 6 6 0 2.542966 -1.186557 -0.246684 7 1 0 -0.757142 2.109782 1.321744 8 1 0 3.712108 0.241707 -1.413945 9 1 0 2.274408 2.193845 -0.826610 10 6 0 0.128932 2.135368 0.701289 11 6 0 -0.476409 -0.543459 1.752510 12 1 0 1.235992 -2.381731 0.937111 13 1 0 3.207243 -1.999531 -0.538209 14 1 0 -1.120069 0.224910 2.156723 15 16 0 -2.123645 -0.310188 -0.385907 16 8 0 -2.005181 1.093286 -0.517223 17 1 0 0.323300 3.117429 0.292754 18 1 0 -0.710500 -1.529434 2.127147 19 8 0 -1.813953 -1.436817 -1.176596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875033 2.525172 1.485116 0.000000 5 C 2.439636 2.832135 2.523139 1.471778 0.000000 6 C 1.457190 2.435749 2.869804 2.466992 1.347550 7 H 4.603995 3.453984 2.147685 2.776217 4.223555 8 H 1.088438 2.134340 3.468501 3.962014 3.394980 9 H 2.130692 1.090555 2.186095 3.497090 3.922557 10 C 3.673809 2.439755 1.345402 2.484545 3.778072 11 C 4.222875 3.782882 2.487929 1.348415 2.444405 12 H 3.442452 3.922134 3.496186 2.187639 1.090082 13 H 2.183565 3.392426 3.957993 3.468437 2.133722 14 H 4.925170 4.225810 2.778815 2.147017 3.454019 15 S 5.003538 4.452900 3.413237 3.023310 3.875782 16 O 4.948820 4.074161 3.050094 3.287264 4.410045 17 H 4.040859 2.698437 2.138583 3.485078 4.660793 18 H 4.877692 4.662622 3.485751 2.137759 2.699168 19 O 4.936587 4.745723 4.019540 3.408361 3.719204 6 7 8 9 10 6 C 0.000000 7 H 4.921030 0.000000 8 H 2.183880 5.563083 0.000000 9 H 3.440285 3.716556 2.494551 0.000000 10 C 4.214428 1.082010 4.571577 2.634571 0.000000 11 C 3.677904 2.702602 5.309106 4.659581 2.940683 12 H 2.130256 4.928916 4.305932 5.012476 4.656755 13 H 1.089576 6.005183 2.458649 4.305550 5.301862 14 H 4.602872 2.093239 6.008318 4.929448 2.707054 15 S 4.750228 3.261849 5.951257 5.080085 3.498120 16 O 5.094754 2.443904 5.849504 4.429654 2.669297 17 H 4.872598 1.800424 4.760948 2.431627 1.081260 18 H 4.041989 3.727566 5.935970 5.612234 4.021006 19 O 4.462075 4.465078 5.780236 5.478951 4.479036 11 12 13 14 15 11 C 0.000000 12 H 2.641294 0.000000 13 H 4.575678 2.491681 0.000000 14 H 1.080776 3.719281 5.562052 0.000000 15 S 2.709359 4.162790 5.594232 2.785401 0.000000 16 O 3.188693 4.969510 6.060967 2.947454 1.414573 17 H 4.021507 5.611502 5.932193 3.731536 4.265756 18 H 1.080416 2.435451 4.761703 1.801762 3.130333 19 O 3.341673 3.829201 5.092798 3.788645 1.410813 16 17 18 19 16 O 0.000000 17 H 3.189834 0.000000 18 H 3.943039 5.101674 0.000000 19 O 2.621596 5.240992 3.484381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320666 0.7452016 0.6443783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6624060650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111496220622E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226330 -0.000089974 0.000020403 2 6 0.000609607 0.000060956 0.000313671 3 6 0.000568647 0.000218192 0.000293389 4 6 0.000346649 0.000239532 0.000221306 5 6 -0.000015441 0.000067420 -0.000062955 6 6 -0.000098350 -0.000110459 -0.000225769 7 1 0.000059833 0.000037241 0.000022562 8 1 0.000015724 -0.000018272 -0.000001861 9 1 0.000075587 -0.000000406 0.000048031 10 6 0.000782376 0.000364438 0.000414026 11 6 0.000513720 0.000442040 0.000500214 12 1 -0.000019425 0.000009840 -0.000015572 13 1 -0.000040446 -0.000013053 -0.000039663 14 1 0.000051220 0.000046083 0.000038217 15 16 -0.001280640 -0.000699622 -0.000982537 16 8 -0.001689323 -0.000344337 -0.000280142 17 1 0.000091055 0.000024656 0.000063202 18 1 0.000038257 0.000044235 0.000053292 19 8 -0.000235380 -0.000278510 -0.000379816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689323 RMS 0.000405899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888788 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.25126 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848933 0.140511 -0.763157 2 6 0 2.076420 1.195291 -0.438441 3 6 0 0.901452 1.064495 0.437526 4 6 0 0.589302 -0.289818 0.961765 5 6 0 1.477779 -1.389594 0.552316 6 6 0 2.541460 -1.188354 -0.250039 7 1 0 -0.747212 2.115752 1.324759 8 1 0 3.715716 0.238288 -1.414205 9 1 0 2.288431 2.195374 -0.818144 10 6 0 0.141054 2.140793 0.707465 11 6 0 -0.468599 -0.536640 1.759990 12 1 0 1.232303 -2.380696 0.934099 13 1 0 3.201092 -2.003542 -0.545832 14 1 0 -1.111413 0.233350 2.162301 15 16 0 -2.131009 -0.314414 -0.391316 16 8 0 -2.024568 1.089553 -0.520251 17 1 0 0.340005 3.123609 0.303131 18 1 0 -0.704147 -1.521584 2.136219 19 8 0 -1.816647 -1.439910 -1.181051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525400 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435882 2.870139 2.467135 1.347474 7 H 4.603611 3.453841 2.147188 2.775753 4.223115 8 H 1.088456 2.134306 3.468661 3.962145 3.394932 9 H 2.130645 1.090546 2.186162 3.497327 3.922666 10 C 3.673753 2.439818 1.345172 2.484645 3.778165 11 C 4.222656 3.782830 2.487888 1.348050 2.444257 12 H 3.442479 3.922255 3.496483 2.187690 1.090093 13 H 2.183623 3.392485 3.958307 3.468594 2.133698 14 H 4.924557 4.225100 2.777999 2.146491 3.453971 15 S 5.014484 4.470334 3.432811 3.038343 3.881985 16 O 4.970985 4.103166 3.078889 3.306260 4.423008 17 H 4.041109 2.698792 2.138512 3.485317 4.661075 18 H 4.877839 4.662813 3.485873 2.137661 2.699439 19 O 4.943684 4.759383 4.034836 3.420960 3.722948 6 7 8 9 10 6 C 0.000000 7 H 4.920617 0.000000 8 H 2.183911 5.562780 0.000000 9 H 3.440405 3.716652 2.494517 0.000000 10 C 4.214496 1.081987 4.571565 2.634708 0.000000 11 C 3.677690 2.702265 5.308909 4.659602 2.940771 12 H 2.130201 4.928402 4.305921 5.012603 4.656828 13 H 1.089560 6.004732 2.458600 4.305578 5.301895 14 H 4.602620 2.092261 6.007711 4.928644 2.706208 15 S 4.755596 3.281085 5.961206 5.100262 3.521027 16 O 5.109841 2.467547 5.871512 4.462459 2.702279 17 H 4.872928 1.800427 4.761276 2.432127 1.081200 18 H 4.042181 3.727001 5.936147 5.612447 4.021033 19 O 4.463537 4.479455 5.785996 5.495331 4.496724 11 12 13 14 15 11 C 0.000000 12 H 2.641156 0.000000 13 H 4.575505 2.491701 0.000000 14 H 1.080717 3.719506 5.561958 0.000000 15 S 2.727840 4.163906 5.595384 2.803673 0.000000 16 O 3.203911 4.976441 6.072512 2.960240 1.413887 17 H 4.021654 5.611746 5.932473 3.730512 4.290474 18 H 1.080344 2.435776 4.761992 1.801760 3.143506 19 O 3.358997 3.828190 5.089095 3.804624 1.410406 16 17 18 19 16 O 0.000000 17 H 3.225918 0.000000 18 H 3.952009 5.101791 0.000000 19 O 2.622607 5.261145 3.499801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268583 0.7408193 0.6410240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2835070908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113442999964E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228342 -0.000080501 0.000041930 2 6 0.000576797 0.000054661 0.000294778 3 6 0.000524949 0.000201094 0.000257349 4 6 0.000310674 0.000221990 0.000184541 5 6 -0.000027959 0.000063977 -0.000073219 6 6 -0.000085919 -0.000096990 -0.000200342 7 1 0.000055229 0.000035062 0.000019328 8 1 0.000017520 -0.000016664 0.000002002 9 1 0.000071313 -0.000001963 0.000045678 10 6 0.000710526 0.000332136 0.000346847 11 6 0.000450013 0.000408229 0.000420574 12 1 -0.000020207 0.000010111 -0.000017056 13 1 -0.000037273 -0.000010633 -0.000035001 14 1 0.000047048 0.000042819 0.000034412 15 16 -0.001172722 -0.000657843 -0.000830519 16 8 -0.001548063 -0.000334401 -0.000225558 17 1 0.000081962 0.000021928 0.000052894 18 1 0.000031775 0.000040430 0.000043782 19 8 -0.000214007 -0.000233442 -0.000362420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548063 RMS 0.000367974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209985 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.51697 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853189 0.139071 -0.762389 2 6 0 2.086144 1.196448 -0.433383 3 6 0 0.910132 1.068145 0.441789 4 6 0 0.594221 -0.286028 0.964850 5 6 0 1.477286 -1.388632 0.550884 6 6 0 2.540016 -1.190114 -0.253294 7 1 0 -0.737115 2.121977 1.327527 8 1 0 3.719997 0.234891 -1.413724 9 1 0 2.303019 2.196880 -0.809375 10 6 0 0.153174 2.146256 0.713157 11 6 0 -0.461083 -0.529713 1.766922 12 1 0 1.228090 -2.379642 0.930521 13 1 0 3.194960 -2.007532 -0.553263 14 1 0 -1.102658 0.241972 2.167834 15 16 0 -2.138435 -0.318810 -0.396342 16 8 0 -2.044132 1.085624 -0.522910 17 1 0 0.356609 3.129679 0.312696 18 1 0 -0.698335 -1.513685 2.144429 19 8 0 -1.819347 -1.442774 -1.185717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471526 0.000000 4 C 2.875239 2.525593 1.485657 0.000000 5 C 2.439605 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870434 2.467259 1.347407 7 H 4.603255 3.453723 2.146746 2.775334 4.222692 8 H 1.088473 2.134277 3.468801 3.962252 3.394887 9 H 2.130604 1.090537 2.186227 3.497527 3.922759 10 C 3.673705 2.439889 1.344972 2.484728 3.778232 11 C 4.222450 3.782768 2.487842 1.347727 2.444129 12 H 3.442500 3.922360 3.496740 2.187736 1.090103 13 H 2.183677 3.392541 3.958580 3.468730 2.133678 14 H 4.923974 4.224430 2.777250 2.146008 3.453911 15 S 5.025928 4.488256 3.452516 3.053085 3.887826 16 O 4.993703 4.132732 3.107834 3.325021 4.435692 17 H 4.041344 2.699131 2.138452 3.485515 4.661307 18 H 4.877963 4.662966 3.485971 2.137581 2.699695 19 O 4.951165 4.773296 4.050129 3.433411 3.726460 6 7 8 9 10 6 C 0.000000 7 H 4.920217 0.000000 8 H 2.183939 5.562500 0.000000 9 H 3.440512 3.716770 2.494487 0.000000 10 C 4.214547 1.081968 4.571560 2.634862 0.000000 11 C 3.677499 2.701984 5.308724 4.659600 2.940840 12 H 2.130151 4.927902 4.305910 5.012710 4.656870 13 H 1.089544 6.004285 2.458560 4.305606 5.301909 14 H 4.602369 2.091448 6.007129 4.927887 2.705457 15 S 4.761044 3.300433 5.971840 5.121114 3.543868 16 O 5.125046 2.491273 5.894275 4.496074 2.735133 17 H 4.873215 1.800438 4.761587 2.432627 1.081146 18 H 4.042363 3.726509 5.936298 5.612609 4.021041 19 O 4.465120 4.493893 5.792312 5.512043 4.514166 11 12 13 14 15 11 C 0.000000 12 H 2.641043 0.000000 13 H 4.575354 2.491718 0.000000 14 H 1.080669 3.719702 5.561848 0.000000 15 S 2.745487 4.164262 5.596562 2.821756 0.000000 16 O 3.218492 4.982767 6.084129 2.972915 1.413275 17 H 4.021758 5.611934 5.932712 3.729591 4.315096 18 H 1.080278 2.436097 4.762266 1.801764 3.155492 19 O 3.375891 3.826624 5.085492 3.820774 1.410045 16 17 18 19 16 O 0.000000 17 H 3.261894 0.000000 18 H 3.960085 5.101860 0.000000 19 O 2.623478 5.280848 3.514480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220607 0.7364541 0.6376178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9108228588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115210899206E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229217 -0.000072357 0.000060524 2 6 0.000544007 0.000048850 0.000276076 3 6 0.000483311 0.000185021 0.000224056 4 6 0.000277051 0.000205011 0.000151063 5 6 -0.000038638 0.000060435 -0.000082118 6 6 -0.000073385 -0.000084394 -0.000176589 7 1 0.000050869 0.000032868 0.000016110 8 1 0.000018970 -0.000015269 0.000005391 9 1 0.000066975 -0.000003397 0.000043261 10 6 0.000645628 0.000302858 0.000289054 11 6 0.000394308 0.000376465 0.000352012 12 1 -0.000020719 0.000010495 -0.000018407 13 1 -0.000034023 -0.000008450 -0.000030687 14 1 0.000043234 0.000039567 0.000030742 15 16 -0.001073336 -0.000615714 -0.000700728 16 8 -0.001418617 -0.000323667 -0.000176918 17 1 0.000073987 0.000019433 0.000044400 18 1 0.000026314 0.000037036 0.000035754 19 8 -0.000195153 -0.000194791 -0.000342994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418617 RMS 0.000333990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623333 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.78268 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857870 0.137653 -0.761217 2 6 0 2.096212 1.197604 -0.428170 3 6 0 0.918919 1.071820 0.445859 4 6 0 0.599040 -0.282165 0.967611 5 6 0 1.476563 -1.387636 0.549150 6 6 0 2.538661 -1.191829 -0.256426 7 1 0 -0.726911 2.128422 1.329983 8 1 0 3.724973 0.231520 -1.412471 9 1 0 2.318130 2.198351 -0.800336 10 6 0 0.165277 2.151749 0.718363 11 6 0 -0.453858 -0.522693 1.773309 12 1 0 1.223347 -2.378570 0.926348 13 1 0 3.188902 -2.011481 -0.560455 14 1 0 -1.093833 0.250750 2.173279 15 16 0 -2.145911 -0.323355 -0.400996 16 8 0 -2.063850 1.081511 -0.525172 17 1 0 0.373134 3.135654 0.321508 18 1 0 -0.693044 -1.505748 2.151811 19 8 0 -1.822056 -1.445417 -1.190563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875311 2.525756 1.485874 0.000000 5 C 2.439587 2.832417 2.523997 1.472149 0.000000 6 C 1.457474 2.436112 2.870693 2.467364 1.347348 7 H 4.602927 3.453628 2.146355 2.774958 4.222282 8 H 1.088490 2.134252 3.468925 3.962338 3.394846 9 H 2.130569 1.090528 2.186290 3.497694 3.922837 10 C 3.673663 2.439967 1.344798 2.484796 3.778274 11 C 4.222254 3.782695 2.487793 1.347441 2.444016 12 H 3.442517 3.922451 3.496961 2.187779 1.090112 13 H 2.183727 3.392594 3.958817 3.468848 2.133661 14 H 4.923416 4.223796 2.776564 2.145566 3.453844 15 S 5.037868 4.506624 3.472299 3.067497 3.893301 16 O 5.016963 4.162812 3.136863 3.343501 4.448076 17 H 4.041562 2.699455 2.138400 3.485681 4.661495 18 H 4.878062 4.663084 3.486051 2.137514 2.699937 19 O 4.959048 4.787444 4.065378 3.445660 3.729722 6 7 8 9 10 6 C 0.000000 7 H 4.919830 0.000000 8 H 2.183964 5.562245 0.000000 9 H 3.440609 3.716910 2.494462 0.000000 10 C 4.214580 1.081953 4.571562 2.635032 0.000000 11 C 3.677328 2.701761 5.308546 4.659576 2.940898 12 H 2.130108 4.927414 4.305900 5.012802 4.656883 13 H 1.089530 6.003844 2.458528 4.305632 5.301902 14 H 4.602121 2.090797 6.006569 4.927172 2.704799 15 S 4.766589 3.319798 5.983164 5.142581 3.566609 16 O 5.140371 2.514961 5.917792 4.530430 2.767815 17 H 4.873461 1.800454 4.761881 2.433122 1.081095 18 H 4.042532 3.726090 5.936420 5.612725 4.021041 19 O 4.466852 4.508306 5.799215 5.529056 4.531346 11 12 13 14 15 11 C 0.000000 12 H 2.640954 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080629 3.719877 5.561727 0.000000 15 S 2.762314 4.163851 5.597805 2.839605 0.000000 16 O 3.232423 4.988461 6.095839 2.985421 1.412729 17 H 4.021833 5.612073 5.932909 3.728769 4.339625 18 H 1.080218 2.436418 4.762525 1.801771 3.166339 19 O 3.392333 3.824470 5.082043 3.837021 1.409724 16 17 18 19 16 O 0.000000 17 H 3.297766 0.000000 18 H 3.967274 5.101897 0.000000 19 O 2.624228 5.300134 3.528424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176811 0.7321112 0.6341646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5448073301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116818294800E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228715 -0.000065429 0.000076096 2 6 0.000511854 0.000043572 0.000258224 3 6 0.000444112 0.000169930 0.000193826 4 6 0.000246248 0.000188778 0.000121246 5 6 -0.000047171 0.000056970 -0.000089322 6 6 -0.000061331 -0.000072768 -0.000154950 7 1 0.000046718 0.000030661 0.000012923 8 1 0.000020029 -0.000014072 0.000008305 9 1 0.000062676 -0.000004704 0.000040918 10 6 0.000586447 0.000276026 0.000238975 11 6 0.000345616 0.000346685 0.000293084 12 1 -0.000020914 0.000011002 -0.000019558 13 1 -0.000030828 -0.000006498 -0.000026794 14 1 0.000039747 0.000036361 0.000027254 15 16 -0.000982297 -0.000573708 -0.000590532 16 8 -0.001299629 -0.000312294 -0.000133750 17 1 0.000066887 0.000017136 0.000037337 18 1 0.000021723 0.000034001 0.000028985 19 8 -0.000178602 -0.000161650 -0.000322268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299629 RMS 0.000303503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143466 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.04839 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862981 0.136261 -0.759633 2 6 0 2.106608 1.198754 -0.422806 3 6 0 0.927786 1.075512 0.449717 4 6 0 0.603741 -0.278244 0.970031 5 6 0 1.475614 -1.386609 0.547108 6 6 0 2.537414 -1.193494 -0.259424 7 1 0 -0.716669 2.135048 1.332048 8 1 0 3.730654 0.228180 -1.410432 9 1 0 2.333732 2.199778 -0.791038 10 6 0 0.177341 2.157261 0.723075 11 6 0 -0.446919 -0.515600 1.779157 12 1 0 1.218085 -2.377479 0.921571 13 1 0 3.182956 -2.015373 -0.567381 14 1 0 -1.084968 0.259661 2.178599 15 16 0 -2.153432 -0.328031 -0.405296 16 8 0 -2.083693 1.077225 -0.527013 17 1 0 0.389581 3.141539 0.329606 18 1 0 -0.688248 -1.497786 2.158395 19 8 0 -1.824780 -1.447846 -1.195560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875364 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524211 1.472243 0.000000 6 C 1.457550 2.436214 2.870918 2.467455 1.347296 7 H 4.602626 3.453556 2.146009 2.774620 4.221884 8 H 1.088506 2.134232 3.469034 3.962405 3.394807 9 H 2.130538 1.090518 2.186351 3.497831 3.922904 10 C 3.673626 2.440051 1.344646 2.484852 3.778292 11 C 4.222063 3.782612 2.487742 1.347186 2.443918 12 H 3.442530 3.922532 3.497151 2.187819 1.090122 13 H 2.183775 3.392644 3.959021 3.468948 2.133647 14 H 4.922879 4.223193 2.775936 2.145161 3.453773 15 S 5.050299 4.525408 3.492117 3.081559 3.898414 16 O 5.040745 4.193358 3.165914 3.361658 4.460144 17 H 4.041763 2.699763 2.138354 3.485818 4.661641 18 H 4.878137 4.663169 3.486116 2.137458 2.700167 19 O 4.967347 4.801817 4.080550 3.457668 3.732726 6 7 8 9 10 6 C 0.000000 7 H 4.919454 0.000000 8 H 2.183987 5.562016 0.000000 9 H 3.440697 3.717072 2.494441 0.000000 10 C 4.214595 1.081940 4.571568 2.635217 0.000000 11 C 3.677172 2.701593 5.308371 4.659528 2.940952 12 H 2.130069 4.926932 4.305891 5.012881 4.656867 13 H 1.089517 6.003407 2.458503 4.305659 5.301874 14 H 4.601876 2.090304 6.006026 4.926490 2.704230 15 S 4.772247 3.339073 5.995176 5.164616 3.589205 16 O 5.155812 2.538474 5.942049 4.565466 2.800263 17 H 4.873669 1.800473 4.762159 2.433614 1.081049 18 H 4.042689 3.725740 5.936512 5.612798 4.021039 19 O 4.468756 4.522592 5.806728 5.546352 4.548235 11 12 13 14 15 11 C 0.000000 12 H 2.640887 0.000000 13 H 4.575101 2.491750 0.000000 14 H 1.080597 3.720037 5.561597 0.000000 15 S 2.778346 4.162684 5.599146 2.857185 0.000000 16 O 3.245697 4.993507 6.107650 2.997699 1.412240 17 H 4.021890 5.612165 5.933066 3.728041 4.364047 18 H 1.080162 2.436739 4.762769 1.801781 3.176098 19 O 3.408303 3.821713 5.078792 3.853290 1.409438 16 17 18 19 16 O 0.000000 17 H 3.333508 0.000000 18 H 3.973584 5.101914 0.000000 19 O 2.624876 5.319021 3.541640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137249 0.7277943 0.6306693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1858581869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118281349844E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226748 -0.000059554 0.000088753 2 6 0.000480746 0.000038827 0.000241629 3 6 0.000407512 0.000155761 0.000166700 4 6 0.000218444 0.000173384 0.000095153 5 6 -0.000053466 0.000053672 -0.000094750 6 6 -0.000050123 -0.000062141 -0.000135580 7 1 0.000042748 0.000028444 0.000009769 8 1 0.000020689 -0.000013052 0.000010774 9 1 0.000058483 -0.000005903 0.000038739 10 6 0.000531988 0.000251237 0.000195192 11 6 0.000303065 0.000318762 0.000242564 12 1 -0.000020783 0.000011621 -0.000020480 13 1 -0.000027778 -0.000004754 -0.000023344 14 1 0.000036556 0.000033224 0.000023954 15 16 -0.000899233 -0.000532273 -0.000497239 16 8 -0.001189812 -0.000300390 -0.000095596 17 1 0.000060466 0.000015008 0.000031385 18 1 0.000017873 0.000031273 0.000023279 19 8 -0.000164120 -0.000133149 -0.000300902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189812 RMS 0.000276083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786761 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.31410 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868522 0.134895 -0.757632 2 6 0 2.117321 1.199895 -0.417289 3 6 0 0.936712 1.079211 0.453353 4 6 0 0.608318 -0.274278 0.972104 5 6 0 1.474452 -1.385551 0.544757 6 6 0 2.536290 -1.195106 -0.262283 7 1 0 -0.706466 2.141808 1.333634 8 1 0 3.737039 0.224873 -1.407600 9 1 0 2.349805 2.201159 -0.781473 10 6 0 0.189334 2.162774 0.727272 11 6 0 -0.440256 -0.508452 1.784478 12 1 0 1.212327 -2.376364 0.916192 13 1 0 3.177155 -2.019195 -0.574035 14 1 0 -1.076088 0.268676 2.183757 15 16 0 -2.160993 -0.332817 -0.409258 16 8 0 -2.103628 1.072778 -0.528408 17 1 0 0.405937 3.147331 0.337010 18 1 0 -0.683922 -1.489812 2.164213 19 8 0 -1.827529 -1.450067 -1.200680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875400 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871115 2.467531 1.347250 7 H 4.602350 3.453506 2.145703 2.774317 4.221492 8 H 1.088521 2.134215 3.469131 3.962453 3.394770 9 H 2.130512 1.090508 2.186411 3.497942 3.922960 10 C 3.673592 2.440140 1.344512 2.484897 3.778287 11 C 4.221875 3.782516 2.487691 1.346958 2.443833 12 H 3.442541 3.922604 3.497311 2.187858 1.090131 13 H 2.183819 3.392692 3.959195 3.469035 2.133634 14 H 4.922358 4.222614 2.775361 2.144791 3.453700 15 S 5.063214 4.544584 3.511937 3.095266 3.903185 16 O 5.065021 4.224324 3.194928 3.379460 4.471882 17 H 4.041947 2.700057 2.138312 3.485931 4.661749 18 H 4.878186 4.663221 3.486169 2.137412 2.700386 19 O 4.976072 4.816414 4.095620 3.469412 3.735478 6 7 8 9 10 6 C 0.000000 7 H 4.919086 0.000000 8 H 2.184008 5.561811 0.000000 9 H 3.440778 3.717256 2.494426 0.000000 10 C 4.214591 1.081930 4.571580 2.635416 0.000000 11 C 3.677030 2.701482 5.308194 4.659457 2.941006 12 H 2.130036 4.926450 4.305882 5.012948 4.656821 13 H 1.089504 6.002971 2.458484 4.305685 5.301823 14 H 4.601635 2.089965 6.005494 4.925832 2.703747 15 S 4.778034 3.358138 6.007869 5.187184 3.611609 16 O 5.171359 2.561657 5.967019 4.601125 2.832402 17 H 4.873840 1.800493 4.762422 2.434105 1.081006 18 H 4.042833 3.725458 5.936572 5.612827 4.021039 19 O 4.470851 4.536640 5.814865 5.563929 4.564796 11 12 13 14 15 11 C 0.000000 12 H 2.640842 0.000000 13 H 4.574996 2.491765 0.000000 14 H 1.080571 3.720189 5.561461 0.000000 15 S 2.793611 4.160792 5.600611 2.874464 0.000000 16 O 3.258303 4.997901 6.119563 3.009695 1.411803 17 H 4.021935 5.612213 5.933181 3.727403 4.388334 18 H 1.080111 2.437066 4.762999 1.801793 3.184829 19 O 3.423790 3.818363 5.075771 3.869517 1.409182 16 17 18 19 16 O 0.000000 17 H 3.369070 0.000000 18 H 3.979026 5.101917 0.000000 19 O 2.625439 5.337503 3.554142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101956 0.7235062 0.6271371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8343165192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119614167448E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223385 -0.000054562 0.000098783 2 6 0.000450915 0.000034580 0.000226468 3 6 0.000373488 0.000142437 0.000142530 4 6 0.000193607 0.000158840 0.000072635 5 6 -0.000057605 0.000050568 -0.000098506 6 6 -0.000039944 -0.000052460 -0.000118459 7 1 0.000038943 0.000026236 0.000006640 8 1 0.000020961 -0.000012185 0.000012845 9 1 0.000054431 -0.000007018 0.000036773 10 6 0.000481480 0.000228180 0.000156523 11 6 0.000265899 0.000292555 0.000199347 12 1 -0.000020340 0.000012332 -0.000021164 13 1 -0.000024926 -0.000003191 -0.000020324 14 1 0.000033633 0.000030177 0.000020879 15 16 -0.000823651 -0.000491798 -0.000418305 16 8 -0.001088043 -0.000288045 -0.000061999 17 1 0.000054589 0.000013036 0.000026303 18 1 0.000014660 0.000028807 0.000018480 19 8 -0.000151483 -0.000108488 -0.000279448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088043 RMS 0.000251338 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008569970 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.57981 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874490 0.133557 -0.755212 2 6 0 2.128343 1.201027 -0.411607 3 6 0 0.945679 1.082908 0.456757 4 6 0 0.612767 -0.270278 0.973828 5 6 0 1.473095 -1.384462 0.542102 6 6 0 2.535301 -1.196661 -0.265003 7 1 0 -0.696390 2.148656 1.334639 8 1 0 3.744124 0.221602 -1.403974 9 1 0 2.366335 2.202494 -0.771621 10 6 0 0.201219 2.168269 0.730926 11 6 0 -0.433858 -0.501267 1.789283 12 1 0 1.206102 -2.375222 0.910221 13 1 0 3.171519 -2.022938 -0.580420 14 1 0 -1.067215 0.277769 2.188726 15 16 0 -2.168596 -0.337696 -0.412901 16 8 0 -2.123618 1.068184 -0.529335 17 1 0 0.422171 3.153023 0.343720 18 1 0 -0.680035 -1.481837 2.169300 19 8 0 -1.830311 -1.452085 -1.205901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471973 0.000000 4 C 2.875422 2.526092 1.486373 0.000000 5 C 2.439531 2.832607 2.524553 1.472398 0.000000 6 C 1.457680 2.436393 2.871284 2.467595 1.347208 7 H 4.602096 3.453476 2.145434 2.774044 4.221102 8 H 1.088535 2.134201 3.469217 3.962485 3.394735 9 H 2.130491 1.090498 2.186470 3.498027 3.923009 10 C 3.673559 2.440235 1.344395 2.484931 3.778256 11 C 4.221685 3.782406 2.487641 1.346754 2.443760 12 H 3.442551 3.922667 3.497444 2.187895 1.090139 13 H 2.183861 3.392737 3.959341 3.469108 2.133624 14 H 4.921849 4.222052 2.774834 2.144451 3.453629 15 S 5.076610 4.564138 3.531732 3.108625 3.907642 16 O 5.089758 4.255665 3.223845 3.396879 4.483280 17 H 4.042115 2.700339 2.138274 3.486023 4.661820 18 H 4.878208 4.663243 3.486211 2.137374 2.700597 19 O 4.985232 4.831237 4.110565 3.480879 3.737992 6 7 8 9 10 6 C 0.000000 7 H 4.918722 0.000000 8 H 2.184028 5.561628 0.000000 9 H 3.440852 3.717461 2.494415 0.000000 10 C 4.214566 1.081922 4.571596 2.635630 0.000000 11 C 3.676897 2.701428 5.308010 4.659360 2.941065 12 H 2.130007 4.925960 4.305874 5.013005 4.656742 13 H 1.089493 6.002530 2.458471 4.305712 5.301747 14 H 4.601396 2.089783 6.004967 4.925189 2.703348 15 S 4.783967 3.376867 6.021237 5.210264 3.633761 16 O 5.186995 2.584338 5.992670 4.637353 2.864143 17 H 4.873973 1.800514 4.762671 2.434597 1.080967 18 H 4.042962 3.725240 5.936597 5.612814 4.021045 19 O 4.473153 4.550325 5.823641 5.581791 4.580979 11 12 13 14 15 11 C 0.000000 12 H 2.640820 0.000000 13 H 4.574901 2.491782 0.000000 14 H 1.080551 3.720337 5.561320 0.000000 15 S 2.808147 4.158216 5.602226 2.891419 0.000000 16 O 3.270238 5.001640 6.131568 3.021358 1.411409 17 H 4.021974 5.612216 5.933255 3.726849 4.412445 18 H 1.080063 2.437402 4.763215 1.801805 3.192591 19 O 3.438788 3.814441 5.073008 3.885641 1.408953 16 17 18 19 16 O 0.000000 17 H 3.404383 0.000000 18 H 3.983613 5.101915 0.000000 19 O 2.625933 5.355560 3.565951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070969 0.7192483 0.6235729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4904759043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120829038879E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218797 -0.000050286 0.000106550 2 6 0.000422456 0.000030786 0.000212781 3 6 0.000341932 0.000129895 0.000121023 4 6 0.000171578 0.000145131 0.000053401 5 6 -0.000059793 0.000047638 -0.000100800 6 6 -0.000030814 -0.000043656 -0.000103418 7 1 0.000035314 0.000024048 0.000003542 8 1 0.000020889 -0.000011452 0.000014579 9 1 0.000050526 -0.000008087 0.000035037 10 6 0.000434331 0.000206627 0.000122027 11 6 0.000233475 0.000267933 0.000162492 12 1 -0.000019625 0.000013107 -0.000021639 13 1 -0.000022291 -0.000001781 -0.000017702 14 1 0.000030954 0.000027243 0.000018046 15 16 -0.000754960 -0.000452618 -0.000351467 16 8 -0.000993419 -0.000275314 -0.000032497 17 1 0.000049151 0.000011206 0.000021906 18 1 0.000011994 0.000026565 0.000014454 19 8 -0.000140494 -0.000086984 -0.000258316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993419 RMS 0.000228928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518599 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.84553 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880885 0.132248 -0.752369 2 6 0 2.139672 1.202148 -0.405744 3 6 0 0.954669 1.086593 0.459923 4 6 0 0.617090 -0.266257 0.975206 5 6 0 1.471561 -1.383342 0.539149 6 6 0 2.534459 -1.198156 -0.267589 7 1 0 -0.686536 2.155541 1.334948 8 1 0 3.751906 0.218370 -1.399550 9 1 0 2.383318 2.203785 -0.761447 10 6 0 0.212948 2.173723 0.733997 11 6 0 -0.427711 -0.494064 1.793587 12 1 0 1.199446 -2.374049 0.903667 13 1 0 3.166068 -2.026593 -0.586547 14 1 0 -1.058363 0.286910 2.193483 15 16 0 -2.176245 -0.342647 -0.416241 16 8 0 -2.143624 1.063455 -0.529770 17 1 0 0.438242 3.158601 0.349721 18 1 0 -0.676555 -1.473878 2.173690 19 8 0 -1.833140 -1.453898 -1.211205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472062 0.000000 4 C 2.875429 2.526161 1.486499 0.000000 5 C 2.439514 2.832658 2.524685 1.472463 0.000000 6 C 1.457738 2.436473 2.871427 2.467647 1.347172 7 H 4.601858 3.453464 2.145197 2.773799 4.220707 8 H 1.088548 2.134190 3.469292 3.962499 3.394703 9 H 2.130474 1.090488 2.186527 3.498089 3.923051 10 C 3.673526 2.440335 1.344291 2.484958 3.778199 11 C 4.221489 3.782280 2.487591 1.346571 2.443699 12 H 3.442560 3.922724 3.497551 2.187931 1.090147 13 H 2.183901 3.392779 3.959459 3.469170 2.133616 14 H 4.921345 4.221501 2.774350 2.144140 3.453560 15 S 5.090489 4.584064 3.551481 3.121648 3.911816 16 O 5.114918 4.287335 3.252606 3.413888 4.494326 17 H 4.042266 2.700611 2.138237 3.486097 4.661854 18 H 4.878201 4.663232 3.486244 2.137342 2.700801 19 O 4.994839 4.846295 4.125365 3.492064 3.740289 6 7 8 9 10 6 C 0.000000 7 H 4.918355 0.000000 8 H 2.184046 5.561463 0.000000 9 H 3.440922 3.717687 2.494410 0.000000 10 C 4.214517 1.081917 4.571614 2.635861 0.000000 11 C 3.676771 2.701434 5.307813 4.659235 2.941132 12 H 2.129982 4.925455 4.305868 5.013055 4.656629 13 H 1.089482 6.002078 2.458463 4.305739 5.301642 14 H 4.601159 2.089766 6.004438 4.924550 2.703034 15 S 4.790066 3.395120 6.035281 5.233842 3.655600 16 O 5.202700 2.606325 6.018967 4.674102 2.895381 17 H 4.874067 1.800535 4.762906 2.435095 1.080930 18 H 4.043078 3.725087 5.936583 5.612758 4.021060 19 O 4.475683 4.563512 5.833069 5.599950 4.596728 11 12 13 14 15 11 C 0.000000 12 H 2.640822 0.000000 13 H 4.574815 2.491800 0.000000 14 H 1.080536 3.720487 5.561176 0.000000 15 S 2.821991 4.155001 5.604015 2.908034 0.000000 16 O 3.281495 5.004727 6.143651 3.032642 1.411056 17 H 4.022012 5.612174 5.933285 3.726379 4.436325 18 H 1.080018 2.437754 4.763418 1.801817 3.199452 19 O 3.453300 3.809978 5.070528 3.901613 1.408746 16 17 18 19 16 O 0.000000 17 H 3.439357 0.000000 18 H 3.987361 5.101911 0.000000 19 O 2.626370 5.373156 3.577093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044329 0.7150212 0.6199815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1546027987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121936739187E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213233 -0.000046623 0.000112461 2 6 0.000395368 0.000027410 0.000200505 3 6 0.000312670 0.000118100 0.000101861 4 6 0.000152102 0.000132190 0.000037076 5 6 -0.000060311 0.000044844 -0.000101906 6 6 -0.000022659 -0.000035619 -0.000090237 7 1 0.000031883 0.000021898 0.000000479 8 1 0.000020519 -0.000010832 0.000016048 9 1 0.000046770 -0.000009133 0.000033541 10 6 0.000390128 0.000186394 0.000090952 11 6 0.000205253 0.000244794 0.000131182 12 1 -0.000018677 0.000013932 -0.000021939 13 1 -0.000019873 -0.000000500 -0.000015432 14 1 0.000028503 0.000024434 0.000015465 15 16 -0.000692559 -0.000414970 -0.000294730 16 8 -0.000905248 -0.000262247 -0.000006640 17 1 0.000044076 0.000009507 0.000018056 18 1 0.000009798 0.000024511 0.000011089 19 8 -0.000130977 -0.000068091 -0.000237832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905248 RMS 0.000208570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658818 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.11124 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887709 0.130972 -0.749096 2 6 0 2.151306 1.203258 -0.399679 3 6 0 0.963664 1.090255 0.462843 4 6 0 0.621291 -0.262226 0.976242 5 6 0 1.469871 -1.382193 0.535900 6 6 0 2.533778 -1.199590 -0.270043 7 1 0 -0.677004 2.162410 1.334434 8 1 0 3.760387 0.215183 -1.394314 9 1 0 2.400753 2.205034 -0.750908 10 6 0 0.224469 2.179111 0.736434 11 6 0 -0.421797 -0.486863 1.797406 12 1 0 1.192392 -2.372840 0.896537 13 1 0 3.160820 -2.030152 -0.592430 14 1 0 -1.049544 0.296069 2.198013 15 16 0 -2.183946 -0.347654 -0.419290 16 8 0 -2.163602 1.058609 -0.529686 17 1 0 0.454098 3.164048 0.354980 18 1 0 -0.673445 -1.465949 2.177419 19 8 0 -1.836028 -1.455503 -1.216575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875421 2.526212 1.486608 0.000000 5 C 2.439497 2.832705 2.524794 1.472520 0.000000 6 C 1.457791 2.436548 2.871545 2.467688 1.347139 7 H 4.601632 3.453470 2.144989 2.773577 4.220301 8 H 1.088561 2.134182 3.469358 3.962497 3.394672 9 H 2.130461 1.090478 2.186584 3.498129 3.923088 10 C 3.673489 2.440439 1.344198 2.484976 3.778112 11 C 4.221282 3.782136 2.487541 1.346404 2.443650 12 H 3.442569 3.922775 3.497633 2.187967 1.090154 13 H 2.183939 3.392818 3.959551 3.469222 2.133609 14 H 4.920840 4.220952 2.773905 2.143853 3.453497 15 S 5.104854 4.604359 3.571161 3.134351 3.915742 16 O 5.140466 4.319289 3.281145 3.430459 4.505010 17 H 4.042400 2.700875 2.138202 3.486155 4.661849 18 H 4.878162 4.663188 3.486270 2.137315 2.701001 19 O 5.004910 4.861600 4.140001 3.502965 3.742394 6 7 8 9 10 6 C 0.000000 7 H 4.917978 0.000000 8 H 2.184065 5.561313 0.000000 9 H 3.440987 3.717937 2.494411 0.000000 10 C 4.214442 1.081914 4.571632 2.636109 0.000000 11 C 3.676649 2.701503 5.307600 4.659078 2.941214 12 H 2.129962 4.924925 4.305863 5.013097 4.656476 13 H 1.089472 6.001606 2.458460 4.305766 5.301503 14 H 4.600923 2.089924 6.003898 4.923904 2.702808 15 S 4.796351 3.412747 6.050004 5.257913 3.677051 16 O 5.218453 2.627412 6.045874 4.711323 2.925999 17 H 4.874121 1.800556 4.763127 2.435603 1.080896 18 H 4.043179 3.725000 5.936527 5.612657 4.021089 19 O 4.478461 4.576054 5.843170 5.618424 4.611974 11 12 13 14 15 11 C 0.000000 12 H 2.640849 0.000000 13 H 4.574736 2.491820 0.000000 14 H 1.080525 3.720644 5.561029 0.000000 15 S 2.835187 4.151197 5.606005 2.924298 0.000000 16 O 3.292070 5.007160 6.155798 3.043506 1.410736 17 H 4.022056 5.612084 5.933266 3.725991 4.459913 18 H 1.079976 2.438126 4.763610 1.801828 3.205479 19 O 3.467332 3.805007 5.068359 3.917393 1.408559 16 17 18 19 16 O 0.000000 17 H 3.473883 0.000000 18 H 3.990286 5.101913 0.000000 19 O 2.626762 5.390242 3.587604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022099 0.7108252 0.6163675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8269633074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122946832009E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206975 -0.000043479 0.000116928 2 6 0.000369605 0.000024423 0.000189561 3 6 0.000285529 0.000107036 0.000084700 4 6 0.000134905 0.000119963 0.000023257 5 6 -0.000059434 0.000042146 -0.000102100 6 6 -0.000015367 -0.000028257 -0.000078666 7 1 0.000028684 0.000019794 -0.000002555 8 1 0.000019891 -0.000010316 0.000017316 9 1 0.000043145 -0.000010182 0.000032269 10 6 0.000348569 0.000167332 0.000062722 11 6 0.000180761 0.000223045 0.000104695 12 1 -0.000017544 0.000014794 -0.000022112 13 1 -0.000017649 0.000000673 -0.000013465 14 1 0.000026270 0.000021763 0.000013140 15 16 -0.000635857 -0.000379031 -0.000246398 16 8 -0.000823032 -0.000248903 0.000015985 17 1 0.000039321 0.000007939 0.000014649 18 1 0.000008007 0.000022619 0.000008292 19 8 -0.000122781 -0.000051360 -0.000218219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823032 RMS 0.000190040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022576 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37695 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894968 0.129732 -0.745379 2 6 0 2.163246 1.204357 -0.393388 3 6 0 0.972645 1.093882 0.465505 4 6 0 0.625372 -0.258201 0.976936 5 6 0 1.468047 -1.381017 0.532356 6 6 0 2.533270 -1.200959 -0.272370 7 1 0 -0.667905 2.169207 1.332955 8 1 0 3.769575 0.212049 -1.388244 9 1 0 2.418639 2.206246 -0.739958 10 6 0 0.235721 2.184405 0.738174 11 6 0 -0.416097 -0.479686 1.800760 12 1 0 1.184977 -2.371596 0.888830 13 1 0 3.155797 -2.033605 -0.598084 14 1 0 -1.040762 0.305216 2.202306 15 16 0 -2.191704 -0.352698 -0.422059 16 8 0 -2.183506 1.053661 -0.529055 17 1 0 0.469673 3.169342 0.359447 18 1 0 -0.670662 -1.458070 2.180526 19 8 0 -1.838992 -1.456893 -1.222000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468026 1.472220 0.000000 4 C 2.875400 2.526246 1.486704 0.000000 5 C 2.439482 2.832748 2.524880 1.472572 0.000000 6 C 1.457841 2.436618 2.871638 2.467718 1.347110 7 H 4.601412 3.453493 2.144807 2.773378 4.219874 8 H 1.088573 2.134177 3.469414 3.962477 3.394643 9 H 2.130453 1.090467 2.186640 3.498147 3.923120 10 C 3.673446 2.440549 1.344115 2.484987 3.777992 11 C 4.221061 3.781969 2.487493 1.346253 2.443613 12 H 3.442579 3.922822 3.497689 2.188004 1.090160 13 H 2.183976 3.392853 3.959615 3.469264 2.133604 14 H 4.920326 4.220396 2.773496 2.143589 3.453438 15 S 5.119717 4.625022 3.590748 3.146750 3.919455 16 O 5.166366 4.351479 3.309390 3.446562 4.515318 17 H 4.042515 2.701132 2.138168 3.486199 4.661804 18 H 4.878089 4.663108 3.486289 2.137292 2.701199 19 O 5.015468 4.877166 4.154447 3.513584 3.744333 6 7 8 9 10 6 C 0.000000 7 H 4.917581 0.000000 8 H 2.184082 5.561171 0.000000 9 H 3.441050 3.718212 2.494419 0.000000 10 C 4.214335 1.081913 4.571649 2.636377 0.000000 11 C 3.676529 2.701644 5.307362 4.658884 2.941315 12 H 2.129946 4.924359 4.305861 5.013134 4.656279 13 H 1.089463 6.001103 2.458462 4.305794 5.301324 14 H 4.600683 2.090276 6.003339 4.923240 2.702674 15 S 4.802847 3.429584 6.065419 5.282473 3.698031 16 O 5.234231 2.647371 6.073360 4.748966 2.955861 17 H 4.874131 1.800576 4.763335 2.436127 1.080864 18 H 4.043264 3.724985 5.936424 5.612506 4.021136 19 O 4.481515 4.587792 5.853976 5.637231 4.626637 11 12 13 14 15 11 C 0.000000 12 H 2.640905 0.000000 13 H 4.574663 2.491843 0.000000 14 H 1.080517 3.720814 5.560879 0.000000 15 S 2.847776 4.146849 5.608226 2.940206 0.000000 16 O 3.301958 5.008939 6.167992 3.053911 1.410447 17 H 4.022110 5.611943 5.933193 3.725690 4.483129 18 H 1.079936 2.438526 4.763791 1.801839 3.210741 19 O 3.480896 3.799562 5.066535 3.932946 1.408388 16 17 18 19 16 O 0.000000 17 H 3.507835 0.000000 18 H 3.992407 5.101924 0.000000 19 O 2.627117 5.406751 3.597524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004371 0.7066600 0.6127359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5078564542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867953955E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200292 -0.000040809 0.000120301 2 6 0.000345107 0.000021813 0.000179858 3 6 0.000260323 0.000096720 0.000069230 4 6 0.000119728 0.000108407 0.000011594 5 6 -0.000057426 0.000039506 -0.000101660 6 6 -0.000008807 -0.000021479 -0.000068453 7 1 0.000025772 0.000017744 -0.000005558 8 1 0.000019046 -0.000009894 0.000018456 9 1 0.000039638 -0.000011248 0.000031212 10 6 0.000309462 0.000149300 0.000036876 11 6 0.000159579 0.000202621 0.000082372 12 1 -0.000016261 0.000015690 -0.000022200 13 1 -0.000015603 0.000001744 -0.000011766 14 1 0.000024241 0.000019233 0.000011061 15 16 -0.000584307 -0.000344960 -0.000205071 16 8 -0.000746423 -0.000235331 0.000035769 17 1 0.000034848 0.000006496 0.000011604 18 1 0.000006570 0.000020866 0.000005987 19 8 -0.000115780 -0.000036419 -0.000199613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746423 RMS 0.000173163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013644054 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64265 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902670 0.128533 -0.741198 2 6 0 2.175490 1.205444 -0.386845 3 6 0 0.981588 1.097459 0.467893 4 6 0 0.629339 -0.254198 0.977289 5 6 0 1.466108 -1.379819 0.528515 6 6 0 2.532955 -1.202259 -0.274570 7 1 0 -0.659356 2.175871 1.330359 8 1 0 3.779486 0.208980 -1.381305 9 1 0 2.436976 2.207423 -0.728545 10 6 0 0.246635 2.189573 0.739144 11 6 0 -0.410588 -0.472557 1.803665 12 1 0 1.177233 -2.370320 0.880538 13 1 0 3.151024 -2.036940 -0.603519 14 1 0 -1.032017 0.314314 2.206359 15 16 0 -2.199528 -0.357760 -0.424553 16 8 0 -2.203286 1.048632 -0.527846 17 1 0 0.484889 3.174457 0.363057 18 1 0 -0.668163 -1.450260 2.183047 19 8 0 -1.842051 -1.458056 -1.227470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875363 2.526262 1.486788 0.000000 5 C 2.439469 2.832789 2.524944 1.472619 0.000000 6 C 1.457888 2.436683 2.871706 2.467737 1.347084 7 H 4.601192 3.453530 2.144649 2.773198 4.219418 8 H 1.088584 2.134173 3.469461 3.962439 3.394615 9 H 2.130449 1.090456 2.186696 3.498142 3.923148 10 C 3.673393 2.440664 1.344041 2.484992 3.777835 11 C 4.220819 3.781775 2.487446 1.346115 2.443588 12 H 3.442590 3.922864 3.497719 2.188041 1.090165 13 H 2.184012 3.392885 3.959651 3.469297 2.133600 14 H 4.919794 4.219825 2.773118 2.143344 3.453387 15 S 5.135092 4.646053 3.610210 3.158856 3.922988 16 O 5.192580 4.383851 3.337259 3.462161 4.525233 17 H 4.042610 2.701387 2.138135 3.486232 4.661716 18 H 4.877976 4.662990 3.486302 2.137272 2.701399 19 O 5.026540 4.893008 4.168674 3.523919 3.746135 6 7 8 9 10 6 C 0.000000 7 H 4.917155 0.000000 8 H 2.184101 5.561034 0.000000 9 H 3.441110 3.718515 2.494434 0.000000 10 C 4.214190 1.081916 4.571661 2.636669 0.000000 11 C 3.676407 2.701866 5.307094 4.658648 2.941442 12 H 2.129935 4.923744 4.305861 5.013166 4.656031 13 H 1.089453 6.000555 2.458469 4.305823 5.301097 14 H 4.600439 2.090849 6.002749 4.922544 2.702641 15 S 4.809581 3.445451 6.081544 5.307518 3.718442 16 O 5.250013 2.665954 6.101391 4.786973 2.984815 17 H 4.874093 1.800595 4.763530 2.436677 1.080834 18 H 4.043334 3.725048 5.936267 5.612300 4.021206 19 O 4.484878 4.598552 5.865523 5.656389 4.640623 11 12 13 14 15 11 C 0.000000 12 H 2.640993 0.000000 13 H 4.574594 2.491870 0.000000 14 H 1.080511 3.721001 5.560724 0.000000 15 S 2.859797 4.142001 5.610711 2.955751 0.000000 16 O 3.311152 5.010059 6.180220 3.063816 1.410186 17 H 4.022181 5.611744 5.933060 3.725478 4.505883 18 H 1.079898 2.438961 4.763962 1.801848 3.215309 19 O 3.494005 3.793679 5.065098 3.948244 1.408232 16 17 18 19 16 O 0.000000 17 H 3.541062 0.000000 18 H 3.993746 5.101951 0.000000 19 O 2.627442 5.422601 3.606896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991275 0.7025261 0.6090918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1976507920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124708061887E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193426 -0.000038585 0.000122886 2 6 0.000321803 0.000019584 0.000171333 3 6 0.000236913 0.000087224 0.000055189 4 6 0.000106312 0.000097469 0.000001736 5 6 -0.000054500 0.000036886 -0.000100824 6 6 -0.000002864 -0.000015205 -0.000059378 7 1 0.000023202 0.000015748 -0.000008551 8 1 0.000018007 -0.000009567 0.000019529 9 1 0.000036230 -0.000012342 0.000030359 10 6 0.000272694 0.000132156 0.000013055 11 6 0.000141340 0.000183465 0.000063641 12 1 -0.000014863 0.000016623 -0.000022245 13 1 -0.000013702 0.000002726 -0.000010287 14 1 0.000022412 0.000016851 0.000009219 15 16 -0.000537422 -0.000312866 -0.000169578 16 8 -0.000675188 -0.000221592 0.000053059 17 1 0.000030637 0.000005175 0.000008862 18 1 0.000005433 0.000019229 0.000004102 19 8 -0.000109868 -0.000022979 -0.000182108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675188 RMS 0.000157810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015573938 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90835 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910829 0.127383 -0.736527 2 6 0 2.188036 1.206520 -0.380023 3 6 0 0.990463 1.100967 0.469986 4 6 0 0.633193 -0.250235 0.977296 5 6 0 1.464078 -1.378606 0.524371 6 6 0 2.532855 -1.203487 -0.276643 7 1 0 -0.651482 2.182338 1.326478 8 1 0 3.790141 0.205991 -1.373447 9 1 0 2.455758 2.208569 -0.716614 10 6 0 0.257132 2.194576 0.739257 11 6 0 -0.405249 -0.465507 1.806140 12 1 0 1.169194 -2.369016 0.871646 13 1 0 3.146535 -2.040145 -0.608741 14 1 0 -1.023308 0.323325 2.210172 15 16 0 -2.207421 -0.362818 -0.426774 16 8 0 -2.222883 1.043547 -0.526023 17 1 0 0.499655 3.179360 0.365727 18 1 0 -0.665900 -1.442548 2.185021 19 8 0 -1.845226 -1.458977 -1.232975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468065 1.472357 0.000000 4 C 2.875311 2.526260 1.486860 0.000000 5 C 2.439458 2.832829 2.524985 1.472662 0.000000 6 C 1.457934 2.436744 2.871747 2.467745 1.347061 7 H 4.600966 3.453582 2.144511 2.773036 4.218921 8 H 1.088594 2.134172 3.469499 3.962380 3.394588 9 H 2.130451 1.090445 2.186753 3.498113 3.923174 10 C 3.673327 2.440785 1.343973 2.484992 3.777635 11 C 4.220550 3.781548 2.487400 1.345988 2.443576 12 H 3.442604 3.922904 3.497722 2.188080 1.090169 13 H 2.184047 3.392914 3.959657 3.469320 2.133598 14 H 4.919234 4.219227 2.772769 2.143117 3.453344 15 S 5.150993 4.667446 3.629505 3.170674 3.926374 16 O 5.219068 4.416343 3.364658 3.477213 4.534737 17 H 4.042684 2.701643 2.138102 3.486255 4.661581 18 H 4.877820 4.662828 3.486310 2.137254 2.701603 19 O 5.038160 4.909135 4.182645 3.533966 3.747829 6 7 8 9 10 6 C 0.000000 7 H 4.916687 0.000000 8 H 2.184119 5.560896 0.000000 9 H 3.441169 3.718851 2.494459 0.000000 10 C 4.214000 1.081923 4.571667 2.636989 0.000000 11 C 3.676282 2.702182 5.306786 4.658361 2.941603 12 H 2.129929 4.923064 4.305864 5.013193 4.655723 13 H 1.089445 5.999948 2.458481 4.305854 5.300812 14 H 4.600185 2.091673 6.002115 4.921800 2.702720 15 S 4.816584 3.460153 6.098400 5.333036 3.738170 16 O 5.265776 2.682891 6.129934 4.825275 3.012686 17 H 4.874002 1.800614 4.763712 2.437260 1.080806 18 H 4.043387 3.725199 5.936050 5.612031 4.021306 19 O 4.488590 4.608145 5.877858 5.675913 4.653822 11 12 13 14 15 11 C 0.000000 12 H 2.641116 0.000000 13 H 4.574528 2.491903 0.000000 14 H 1.080507 3.721212 5.560563 0.000000 15 S 2.871285 4.136696 5.613500 2.970926 0.000000 16 O 3.319642 5.010514 6.192467 3.073184 1.409948 17 H 4.022275 5.611481 5.932857 3.725363 4.528062 18 H 1.079862 2.439440 4.764126 1.801856 3.219251 19 O 3.506670 3.787390 5.064100 3.963258 1.408087 16 17 18 19 16 O 0.000000 17 H 3.573391 0.000000 18 H 3.994324 5.101999 0.000000 19 O 2.627743 5.437691 3.615768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982978 0.6984246 0.6054414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8968209010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474635020E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186601 -0.000036791 0.000124952 2 6 0.000299607 0.000017733 0.000163922 3 6 0.000215163 0.000078636 0.000042364 4 6 0.000094461 0.000087134 -0.000006609 5 6 -0.000050831 0.000034284 -0.000099793 6 6 0.000002556 -0.000009376 -0.000051241 7 1 0.000021046 0.000013798 -0.000011554 8 1 0.000016787 -0.000009327 0.000020589 9 1 0.000032907 -0.000013471 0.000029705 10 6 0.000238215 0.000115751 -0.000009031 11 6 0.000125702 0.000165533 0.000047989 12 1 -0.000013372 0.000017596 -0.000022284 13 1 -0.000011928 0.000003614 -0.000009007 14 1 0.000020765 0.000014620 0.000007591 15 16 -0.000494812 -0.000282827 -0.000138947 16 8 -0.000609153 -0.000207745 0.000068171 17 1 0.000026673 0.000003973 0.000006371 18 1 0.000004550 0.000017690 0.000002577 19 8 -0.000104936 -0.000010825 -0.000165767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609153 RMS 0.000143887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017872867 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.17405 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919458 0.126291 -0.731334 2 6 0 2.200876 1.207584 -0.372895 3 6 0 0.999237 1.104387 0.471756 4 6 0 0.636935 -0.246337 0.976953 5 6 0 1.461980 -1.377384 0.519917 6 6 0 2.532996 -1.204636 -0.278581 7 1 0 -0.644418 2.188535 1.321134 8 1 0 3.801566 0.203103 -1.364613 9 1 0 2.474969 2.209687 -0.704113 10 6 0 0.267121 2.199373 0.738415 11 6 0 -0.400057 -0.458568 1.808200 12 1 0 1.160896 -2.367693 0.862134 13 1 0 3.142372 -2.043201 -0.613751 14 1 0 -1.014631 0.332205 2.213746 15 16 0 -2.215386 -0.367849 -0.428720 16 8 0 -2.242232 1.038435 -0.523548 17 1 0 0.513862 3.184016 0.367360 18 1 0 -0.663823 -1.434967 2.186485 19 8 0 -1.848538 -1.459637 -1.238505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468066 1.472420 0.000000 4 C 2.875240 2.526239 1.486923 0.000000 5 C 2.439449 2.832868 2.525003 1.472701 0.000000 6 C 1.457980 2.436802 2.871761 2.467742 1.347040 7 H 4.600727 3.453650 2.144393 2.772892 4.218369 8 H 1.088603 2.134173 3.469526 3.962299 3.394563 9 H 2.130458 1.090433 2.186811 3.498057 3.923197 10 C 3.673245 2.440914 1.343911 2.484987 3.777383 11 C 4.220246 3.781281 2.487355 1.345871 2.443579 12 H 3.442621 3.922940 3.497695 2.188120 1.090172 13 H 2.184082 3.392938 3.959629 3.469333 2.133597 14 H 4.918634 4.218588 2.772446 2.142905 3.453310 15 S 5.167434 4.689186 3.648580 3.182203 3.929643 16 O 5.245782 4.448878 3.391475 3.491668 4.543807 17 H 4.042734 2.701902 2.138070 3.486269 4.661391 18 H 4.877612 4.662617 3.486313 2.137237 2.701815 19 O 5.050364 4.925556 4.196312 3.543717 3.749445 6 7 8 9 10 6 C 0.000000 7 H 4.916163 0.000000 8 H 2.184139 5.560751 0.000000 9 H 3.441227 3.719227 2.494494 0.000000 10 C 4.213757 1.081935 4.571665 2.637344 0.000000 11 C 3.676149 2.702610 5.306429 4.658012 2.941806 12 H 2.129928 4.922301 4.305872 5.013215 4.655345 13 H 1.089436 5.999263 2.458498 4.305886 5.300459 14 H 4.599917 2.092791 6.001422 4.920991 2.702926 15 S 4.823887 3.473474 6.116011 5.359007 3.757083 16 O 5.281494 2.697887 6.158950 4.863787 3.039273 17 H 4.873849 1.800634 4.763881 2.437890 1.080779 18 H 4.043421 3.725449 5.935762 5.611691 4.021442 19 O 4.492696 4.616364 5.891034 5.695808 4.666110 11 12 13 14 15 11 C 0.000000 12 H 2.641282 0.000000 13 H 4.574463 2.491943 0.000000 14 H 1.080505 3.721454 5.560393 0.000000 15 S 2.882267 4.130976 5.616637 2.985718 0.000000 16 O 3.327413 5.010300 6.204722 3.081971 1.409732 17 H 4.022398 5.611143 5.932574 3.725354 4.549536 18 H 1.079827 2.439976 4.764283 1.801861 3.222636 19 O 3.518899 3.780733 5.063600 3.977956 1.407953 16 17 18 19 16 O 0.000000 17 H 3.604621 0.000000 18 H 3.994167 5.102074 0.000000 19 O 2.628026 5.451903 3.624185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979690 0.6943581 0.6017922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6059861102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126174831469E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179983 -0.000035420 0.000126688 2 6 0.000278464 0.000016296 0.000157615 3 6 0.000194953 0.000071094 0.000030577 4 6 0.000083975 0.000077401 -0.000013679 5 6 -0.000046540 0.000031665 -0.000098760 6 6 0.000007519 -0.000003936 -0.000043866 7 1 0.000019381 0.000011880 -0.000014597 8 1 0.000015384 -0.000009181 0.000021690 9 1 0.000029651 -0.000014633 0.000029235 10 6 0.000206021 0.000099910 -0.000029623 11 6 0.000112363 0.000148796 0.000034944 12 1 -0.000011801 0.000018611 -0.000022337 13 1 -0.000010257 0.000004409 -0.000007887 14 1 0.000019294 0.000012542 0.000006161 15 16 -0.000456122 -0.000254913 -0.000112418 16 8 -0.000548188 -0.000193888 0.000081402 17 1 0.000022952 0.000002887 0.000004091 18 1 0.000003880 0.000016231 0.000001359 19 8 -0.000100911 0.000000250 -0.000150595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548188 RMS 0.000131328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020621953 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43973 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928570 0.125268 -0.725585 2 6 0 2.213992 1.208634 -0.365436 3 6 0 1.007867 1.107694 0.473174 4 6 0 0.640565 -0.242531 0.976250 5 6 0 1.459839 -1.376166 0.515145 6 6 0 2.533409 -1.205700 -0.280377 7 1 0 -0.638303 2.194381 1.314143 8 1 0 3.813786 0.200340 -1.354735 9 1 0 2.494581 2.210781 -0.690992 10 6 0 0.276502 2.203916 0.736510 11 6 0 -0.394992 -0.451783 1.809861 12 1 0 1.152381 -2.366362 0.851983 13 1 0 3.138586 -2.046090 -0.618542 14 1 0 -1.005985 0.340900 2.217083 15 16 0 -2.223419 -0.372823 -0.430383 16 8 0 -2.261255 1.033328 -0.520384 17 1 0 0.527390 3.188380 0.367846 18 1 0 -0.661879 -1.427555 2.187475 19 8 0 -1.852008 -1.460013 -1.244049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468053 1.472479 0.000000 4 C 2.875149 2.526198 1.486978 0.000000 5 C 2.439444 2.832907 2.524996 1.472737 0.000000 6 C 1.458025 2.436857 2.871744 2.467725 1.347022 7 H 4.600468 3.453733 2.144293 2.772763 4.217749 8 H 1.088611 2.134176 3.469543 3.962191 3.394538 9 H 2.130471 1.090420 2.186870 3.497972 3.923219 10 C 3.673140 2.441053 1.343853 2.484978 3.777072 11 C 4.219898 3.780966 2.487310 1.345761 2.443598 12 H 3.442643 3.922975 3.497635 2.188163 1.090174 13 H 2.184116 3.392958 3.959566 3.469336 2.133597 14 H 4.917979 4.217894 2.772146 2.142705 3.453288 15 S 5.184422 4.711247 3.667363 3.193430 3.932824 16 O 5.272662 4.481359 3.417579 3.505465 4.552419 17 H 4.042760 2.702170 2.138037 3.486275 4.661141 18 H 4.877345 4.662348 3.486311 2.137220 2.702039 19 O 5.063186 4.942267 4.209615 3.553155 3.751017 6 7 8 9 10 6 C 0.000000 7 H 4.915568 0.000000 8 H 2.184160 5.560594 0.000000 9 H 3.441287 3.719650 2.494540 0.000000 10 C 4.213451 1.081952 4.571652 2.637742 0.000000 11 C 3.676006 2.703168 5.306010 4.657590 2.942060 12 H 2.129934 4.921435 4.305885 5.013234 4.654883 13 H 1.089427 5.998480 2.458521 4.305920 5.300023 14 H 4.599629 2.094250 6.000653 4.920094 2.703276 15 S 4.831521 3.485183 6.134393 5.385392 3.775027 16 O 5.297136 2.710628 6.188387 4.902395 3.064355 17 H 4.873627 1.800654 4.764039 2.438581 1.080753 18 H 4.043437 3.725813 5.935391 5.611265 4.021621 19 O 4.497247 4.622988 5.905104 5.716068 4.677344 11 12 13 14 15 11 C 0.000000 12 H 2.641497 0.000000 13 H 4.574399 2.491993 0.000000 14 H 1.080503 3.721735 5.560212 0.000000 15 S 2.892762 4.124886 5.620171 3.000104 0.000000 16 O 3.334447 5.009411 6.216971 3.090128 1.409537 17 H 4.022559 5.610719 5.932199 3.725461 4.570151 18 H 1.079793 2.440581 4.764436 1.801865 3.225531 19 O 3.530693 3.773749 5.063672 3.992303 1.407828 16 17 18 19 16 O 0.000000 17 H 3.634520 0.000000 18 H 3.993301 5.102183 0.000000 19 O 2.628293 5.465098 3.632192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981647 0.6903313 0.5981536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3259386397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815600551E-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173721 -0.000034440 0.000128264 2 6 0.000258290 0.000015282 0.000152388 3 6 0.000176177 0.000064764 0.000019693 4 6 0.000074686 0.000068281 -0.000019698 5 6 -0.000041694 0.000029037 -0.000097851 6 6 0.000012060 0.000001133 -0.000037102 7 1 0.000018286 0.000009970 -0.000017718 8 1 0.000013791 -0.000009124 0.000022871 9 1 0.000026445 -0.000015818 0.000028941 10 6 0.000176152 0.000084440 -0.000048920 11 6 0.000101043 0.000133221 0.000024098 12 1 -0.000010171 0.000019658 -0.000022427 13 1 -0.000008675 0.000005101 -0.000006915 14 1 0.000017983 0.000010624 0.000004905 15 16 -0.000421094 -0.000229137 -0.000089355 16 8 -0.000492150 -0.000180126 0.000093037 17 1 0.000019477 0.000001914 0.000001995 18 1 0.000003384 0.000014836 0.000000402 19 8 -0.000097710 0.000010383 -0.000136610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492150 RMS 0.000120087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023913250 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.70540 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938171 0.124327 -0.719242 2 6 0 2.227357 1.209670 -0.357628 3 6 0 1.016302 1.110862 0.474204 4 6 0 0.644077 -0.238849 0.975178 5 6 0 1.457684 -1.374964 0.510051 6 6 0 2.534127 -1.206670 -0.282019 7 1 0 -0.633280 2.199788 1.305321 8 1 0 3.826818 0.197729 -1.343748 9 1 0 2.514544 2.211855 -0.677211 10 6 0 0.285167 2.208149 0.733433 11 6 0 -0.390036 -0.445198 1.811134 12 1 0 1.143699 -2.365038 0.841176 13 1 0 3.135234 -2.048789 -0.623101 14 1 0 -0.997374 0.349349 2.220184 15 16 0 -2.231512 -0.377711 -0.431755 16 8 0 -2.279861 1.028268 -0.516494 17 1 0 0.540100 3.192404 0.367066 18 1 0 -0.660015 -1.420363 2.188026 19 8 0 -1.855659 -1.460080 -1.249593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875034 2.526134 1.487025 0.000000 5 C 2.439442 2.832948 2.524962 1.472772 0.000000 6 C 1.458071 2.436909 2.871693 2.467693 1.347006 7 H 4.600180 3.453835 2.144210 2.772650 4.217041 8 H 1.088618 2.134182 3.469548 3.962052 3.394514 9 H 2.130492 1.090405 2.186932 3.497854 3.923240 10 C 3.673010 2.441204 1.343799 2.484965 3.776690 11 C 4.219494 3.780591 2.487266 1.345658 2.443635 12 H 3.442670 3.923007 3.497539 2.188210 1.090174 13 H 2.184150 3.392974 3.959462 3.469328 2.133599 14 H 4.917253 4.217127 2.771866 2.142517 3.453277 15 S 5.201953 4.733581 3.685770 3.204334 3.935947 16 O 5.299629 4.513664 3.442817 3.518534 4.560544 17 H 4.042759 2.702452 2.138005 3.486274 4.660821 18 H 4.877009 4.662011 3.486305 2.137203 2.702279 19 O 5.076655 4.959253 4.222485 3.562260 3.752577 6 7 8 9 10 6 C 0.000000 7 H 4.914883 0.000000 8 H 2.184183 5.560421 0.000000 9 H 3.441348 3.720131 2.494602 0.000000 10 C 4.213069 1.081975 4.571626 2.638191 0.000000 11 C 3.675848 2.703880 5.305516 4.657078 2.942378 12 H 2.129947 4.920439 4.305903 5.013249 4.654323 13 H 1.089417 5.997575 2.458549 4.305957 5.299489 14 H 4.599317 2.096107 5.999786 4.919085 2.703789 15 S 4.839515 3.495037 6.153554 5.412130 3.791834 16 O 5.312665 2.720790 6.218173 4.940954 3.087686 17 H 4.873326 1.800675 4.764187 2.439348 1.080729 18 H 4.043430 3.726309 5.934924 5.610741 4.021853 19 O 4.502293 4.627790 5.920113 5.736672 4.687370 11 12 13 14 15 11 C 0.000000 12 H 2.641770 0.000000 13 H 4.574334 2.492054 0.000000 14 H 1.080503 3.722064 5.560017 0.000000 15 S 2.902782 4.118480 5.624151 3.014050 0.000000 16 O 3.340717 5.007850 6.229197 3.097597 1.409360 17 H 4.022764 5.610194 5.931715 3.725699 4.589735 18 H 1.079761 2.441270 4.764585 1.801867 3.228000 19 O 3.542046 3.766486 5.064393 4.006251 1.407710 16 17 18 19 16 O 0.000000 17 H 3.662832 0.000000 18 H 3.991757 5.102332 0.000000 19 O 2.628547 5.477121 3.639831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989103 0.6863515 0.5945378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0576656327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403753038E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167892 -0.000033810 0.000129770 2 6 0.000239023 0.000014699 0.000148237 3 6 0.000158689 0.000059828 0.000009626 4 6 0.000066496 0.000059779 -0.000024851 5 6 -0.000036384 0.000026417 -0.000097169 6 6 0.000016228 0.000005851 -0.000030806 7 1 0.000017836 0.000008049 -0.000020946 8 1 0.000011997 -0.000009145 0.000024162 9 1 0.000023297 -0.000016996 0.000028813 10 6 0.000148695 0.000069120 -0.000067095 11 6 0.000091460 0.000118786 0.000015075 12 1 -0.000008488 0.000020721 -0.000022560 13 1 -0.000007169 0.000005680 -0.000006066 14 1 0.000016809 0.000008871 0.000003799 15 16 -0.000389528 -0.000205532 -0.000069202 16 8 -0.000440888 -0.000166510 0.000103337 17 1 0.000016250 0.000001040 0.000000047 18 1 0.000003033 0.000013493 -0.000000336 19 8 -0.000095248 0.000019660 -0.000123836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440888 RMS 0.000110133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027842136 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.97106 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948258 0.123483 -0.712277 2 6 0 2.240927 1.210690 -0.349456 3 6 0 1.024485 1.113859 0.474809 4 6 0 0.647466 -0.235326 0.973728 5 6 0 1.455550 -1.373792 0.504634 6 6 0 2.535185 -1.207539 -0.283488 7 1 0 -0.629482 2.204662 1.294496 8 1 0 3.840667 0.195302 -1.331591 9 1 0 2.534788 2.212911 -0.662742 10 6 0 0.293005 2.212013 0.729076 11 6 0 -0.385176 -0.438868 1.812030 12 1 0 1.134911 -2.363738 0.829707 13 1 0 3.132382 -2.051271 -0.627408 14 1 0 -0.988810 0.357486 2.223044 15 16 0 -2.239649 -0.382474 -0.432825 16 8 0 -2.297944 1.023301 -0.511844 17 1 0 0.551850 3.196035 0.364901 18 1 0 -0.658182 -1.413445 2.188172 19 8 0 -1.859508 -1.459814 -1.255120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467979 1.472591 0.000000 4 C 2.874891 2.526044 1.487065 0.000000 5 C 2.439444 2.832991 2.524899 1.472804 0.000000 6 C 1.458119 2.436960 2.871605 2.467645 1.346993 7 H 4.599855 3.453956 2.144142 2.772550 4.216228 8 H 1.088624 2.134190 3.469541 3.961877 3.394490 9 H 2.130521 1.090389 2.186997 3.497697 3.923259 10 C 3.672850 2.441369 1.343748 2.484948 3.776227 11 C 4.219022 3.780144 2.487220 1.345560 2.443694 12 H 3.442704 3.923039 3.497402 2.188259 1.090171 13 H 2.184184 3.392984 3.959313 3.469308 2.133603 14 H 4.916438 4.216268 2.771602 2.142339 3.453281 15 S 5.220006 4.756121 3.703698 3.214884 3.939040 16 O 5.326582 4.545639 3.467018 3.530794 4.568150 17 H 4.042729 2.702755 2.137972 3.486266 4.660421 18 H 4.876593 4.661596 3.486293 2.137184 2.702542 19 O 5.090787 4.976483 4.234838 3.571001 3.754163 6 7 8 9 10 6 C 0.000000 7 H 4.914089 0.000000 8 H 2.184208 5.560225 0.000000 9 H 3.441411 3.720679 2.494680 0.000000 10 C 4.212600 1.082006 4.571584 2.638702 0.000000 11 C 3.675672 2.704770 5.304930 4.656460 2.942769 12 H 2.129968 4.919288 4.305927 5.013260 4.653647 13 H 1.089408 5.996525 2.458583 4.305998 5.298840 14 H 4.598972 2.098423 5.998798 4.917937 2.704489 15 S 4.847893 3.502791 6.173479 5.439130 3.807324 16 O 5.328032 2.728047 6.248208 4.979281 3.109009 17 H 4.872935 1.800698 4.764326 2.440211 1.080705 18 H 4.043401 3.726953 5.934344 5.610100 4.022147 19 O 4.507885 4.630539 5.936096 5.757573 4.696026 11 12 13 14 15 11 C 0.000000 12 H 2.642111 0.000000 13 H 4.574267 2.492130 0.000000 14 H 1.080502 3.722450 5.559803 0.000000 15 S 2.912323 4.111818 5.628629 3.027504 0.000000 16 O 3.346193 5.005625 6.241377 3.104312 1.409200 17 H 4.023024 5.609552 5.931108 3.726082 4.608097 18 H 1.079729 2.442061 4.764733 1.801868 3.230103 19 O 3.552941 3.759006 5.065847 4.019741 1.407600 16 17 18 19 16 O 0.000000 17 H 3.689279 0.000000 18 H 3.989566 5.102529 0.000000 19 O 2.628791 5.487808 3.647135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002305 0.6824292 0.5909596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8023436555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945989561E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162583 -0.000033449 0.000131310 2 6 0.000220600 0.000014542 0.000145117 3 6 0.000142371 0.000056466 0.000000314 4 6 0.000059264 0.000051936 -0.000029291 5 6 -0.000030638 0.000023809 -0.000096785 6 6 0.000020024 0.000010204 -0.000024872 7 1 0.000018087 0.000006082 -0.000024299 8 1 0.000010002 -0.000009228 0.000025581 9 1 0.000020199 -0.000018132 0.000028825 10 6 0.000123746 0.000053736 -0.000084294 11 6 0.000083369 0.000105464 0.000007529 12 1 -0.000006773 0.000021763 -0.000022731 13 1 -0.000005730 0.000006130 -0.000005318 14 1 0.000015752 0.000007292 0.000002825 15 16 -0.000361253 -0.000184077 -0.000051539 16 8 -0.000394210 -0.000153156 0.000112560 17 1 0.000013279 0.000000255 -0.000001776 18 1 0.000002791 0.000012191 -0.000000896 19 8 -0.000093463 0.000028175 -0.000112260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394210 RMS 0.000101440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032500415 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.23671 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958813 0.122752 -0.704666 2 6 0 2.254640 1.211693 -0.340923 3 6 0 1.032352 1.116654 0.474955 4 6 0 0.650722 -0.232003 0.971895 5 6 0 1.453472 -1.372668 0.498905 6 6 0 2.536615 -1.208296 -0.284767 7 1 0 -0.627031 2.208905 1.281525 8 1 0 3.855313 0.193092 -1.318224 9 1 0 2.555209 2.213954 -0.647582 10 6 0 0.299906 2.215448 0.723345 11 6 0 -0.380407 -0.432852 1.812556 12 1 0 1.126093 -2.362479 0.817589 13 1 0 3.130099 -2.053509 -0.631435 14 1 0 -0.980315 0.365237 2.225651 15 16 0 -2.247807 -0.387074 -0.433581 16 8 0 -2.315384 1.018476 -0.506411 17 1 0 0.562492 3.199219 0.361245 18 1 0 -0.656333 -1.406863 2.187944 19 8 0 -1.863568 -1.459189 -1.260607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467914 1.472643 0.000000 4 C 2.874716 2.525926 1.487099 0.000000 5 C 2.439450 2.833037 2.524804 1.472835 0.000000 6 C 1.458169 2.437008 2.871477 2.467578 1.346981 7 H 4.599486 3.454099 2.144090 2.772464 4.215288 8 H 1.088629 2.134202 3.469519 3.961660 3.394466 9 H 2.130559 1.090371 2.187065 3.497496 3.923278 10 C 3.672653 2.441552 1.343698 2.484928 3.775668 11 C 4.218470 3.779613 2.487173 1.345466 2.443777 12 H 3.442745 3.923069 3.497220 2.188313 1.090166 13 H 2.184219 3.392988 3.959113 3.469274 2.133610 14 H 4.915515 4.215297 2.771352 2.142168 3.453301 15 S 5.238540 4.778773 3.721032 3.225040 3.942130 16 O 5.353390 4.577100 3.489994 3.542157 4.575206 17 H 4.042669 2.703084 2.137937 3.486253 4.659930 18 H 4.876084 4.661091 3.486276 2.137163 2.702832 19 O 5.105582 4.993904 4.246587 3.579345 3.755812 6 7 8 9 10 6 C 0.000000 7 H 4.913166 0.000000 8 H 2.184236 5.560000 0.000000 9 H 3.441479 3.721308 2.494777 0.000000 10 C 4.212028 1.082045 4.571525 2.639287 0.000000 11 C 3.675472 2.705864 5.304235 4.655717 2.943247 12 H 2.129999 4.917950 4.305958 5.013266 4.652836 13 H 1.089397 5.995300 2.458624 4.306042 5.298058 14 H 4.598587 2.101261 5.997665 4.916621 2.705397 15 S 4.856670 3.508221 6.194131 5.466270 3.821314 16 O 5.343177 2.732101 6.278359 5.017148 3.128064 17 H 4.872441 1.800723 4.764460 2.441188 1.080682 18 H 4.043346 3.727766 5.933634 5.609325 4.022510 19 O 4.514070 4.631024 5.953062 5.778700 4.703153 11 12 13 14 15 11 C 0.000000 12 H 2.642529 0.000000 13 H 4.574196 2.492222 0.000000 14 H 1.080502 3.722906 5.559567 0.000000 15 S 2.921371 4.104979 5.633651 3.040399 0.000000 16 O 3.350836 5.002759 6.253480 3.110193 1.409058 17 H 4.023345 5.608777 5.930360 3.726624 4.625044 18 H 1.079698 2.442973 4.764883 1.801867 3.231896 19 O 3.563351 3.751387 5.068115 4.032700 1.407495 16 17 18 19 16 O 0.000000 17 H 3.713575 0.000000 18 H 3.986763 5.102780 0.000000 19 O 2.629026 5.496994 3.654130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021458 0.6785780 0.5874366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5612998040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448884863E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157829 -0.000033230 0.000132921 2 6 0.000202977 0.000014784 0.000142975 3 6 0.000127060 0.000054792 -0.000008310 4 6 0.000052899 0.000044791 -0.000033169 5 6 -0.000024507 0.000021240 -0.000096730 6 6 0.000023477 0.000014152 -0.000019173 7 1 0.000019059 0.000004049 -0.000027770 8 1 0.000007811 -0.000009347 0.000027125 9 1 0.000017178 -0.000019171 0.000028943 10 6 0.000101403 0.000038108 -0.000100622 11 6 0.000076514 0.000093212 0.000001153 12 1 -0.000005047 0.000022727 -0.000022924 13 1 -0.000004358 0.000006440 -0.000004655 14 1 0.000014788 0.000005899 0.000001963 15 16 -0.000336127 -0.000164719 -0.000035987 16 8 -0.000351890 -0.000140176 0.000120946 17 1 0.000010579 -0.000000464 -0.000003494 18 1 0.000002636 0.000010924 -0.000001313 19 8 -0.000092283 0.000035990 -0.000101880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351890 RMS 0.000093985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037934166 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.50233 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969799 0.122149 -0.696404 2 6 0 2.268416 1.212677 -0.332040 3 6 0 1.039837 1.119216 0.474612 4 6 0 0.653834 -0.228917 0.969679 5 6 0 1.451493 -1.371606 0.492883 6 6 0 2.538448 -1.208932 -0.285833 7 1 0 -0.626015 2.212423 1.266314 8 1 0 3.870708 0.191135 -1.303630 9 1 0 2.575676 2.214989 -0.631754 10 6 0 0.305774 2.218394 0.716170 11 6 0 -0.375730 -0.427211 1.812716 12 1 0 1.117333 -2.361280 0.804856 13 1 0 3.128455 -2.055474 -0.635146 14 1 0 -0.971927 0.372527 2.227988 15 16 0 -2.255956 -0.391471 -0.434015 16 8 0 -2.332055 1.013846 -0.500186 17 1 0 0.571895 3.201904 0.356013 18 1 0 -0.654430 -1.400682 2.187371 19 8 0 -1.867848 -1.458189 -1.266032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467828 1.472695 0.000000 4 C 2.874504 2.525775 1.487128 0.000000 5 C 2.439460 2.833087 2.524676 1.472866 0.000000 6 C 1.458222 2.437056 2.871304 2.467490 1.346972 7 H 4.599064 3.454266 2.144051 2.772390 4.214202 8 H 1.088632 2.134216 3.469483 3.961396 3.394440 9 H 2.130608 1.090351 2.187137 3.497247 3.923297 10 C 3.672416 2.441756 1.343648 2.484903 3.775001 11 C 4.217825 3.778984 2.487124 1.345375 2.443887 12 H 3.442794 3.923098 3.496987 2.188372 1.090158 13 H 2.184255 3.392987 3.958857 3.469226 2.133619 14 H 4.914465 4.214192 2.771112 2.142002 3.453339 15 S 5.257487 4.801419 3.737650 3.234757 3.945247 16 O 5.379896 4.607834 3.511550 3.552534 4.581681 17 H 4.042576 2.703447 2.137902 3.486234 4.659337 18 H 4.875471 4.660484 3.486254 2.137139 2.703155 19 O 5.121013 5.011441 4.257639 3.587254 3.757566 6 7 8 9 10 6 C 0.000000 7 H 4.912093 0.000000 8 H 2.184266 5.559743 0.000000 9 H 3.441552 3.722028 2.494897 0.000000 10 C 4.211343 1.082093 4.571447 2.639956 0.000000 11 C 3.675245 2.707188 5.303414 4.654831 2.943822 12 H 2.130041 4.916398 4.305997 5.013267 4.651872 13 H 1.089387 5.993876 2.458671 4.306092 5.297125 14 H 4.598156 2.104683 5.996361 4.915107 2.706536 15 S 4.865851 3.511138 6.215438 5.493396 3.833638 16 O 5.358030 2.732705 6.308458 5.054293 3.144614 17 H 4.871835 1.800752 4.764590 2.442299 1.080660 18 H 4.043263 3.728764 5.932777 5.608398 4.022951 19 O 4.520881 4.629073 5.970989 5.799953 4.708611 11 12 13 14 15 11 C 0.000000 12 H 2.643036 0.000000 13 H 4.574121 2.492335 0.000000 14 H 1.080501 3.723441 5.559304 0.000000 15 S 2.929902 4.098051 5.639259 3.052651 0.000000 16 O 3.354605 4.999289 6.265470 3.115152 1.408932 17 H 4.023737 5.607850 5.929454 3.727338 4.640391 18 H 1.079669 2.444022 4.765037 1.801866 3.233427 19 O 3.573237 3.743723 5.071274 4.045042 1.407397 16 17 18 19 16 O 0.000000 17 H 3.735451 0.000000 18 H 3.983382 5.103092 0.000000 19 O 2.629252 5.504529 3.660830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046691 0.6748139 0.5839890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3359172758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918823971E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153623 -0.000032995 0.000134617 2 6 0.000186171 0.000015366 0.000141683 3 6 0.000112615 0.000054833 -0.000016272 4 6 0.000047297 0.000038370 -0.000036618 5 6 -0.000018038 0.000018726 -0.000096977 6 6 0.000026609 0.000017648 -0.000013632 7 1 0.000020712 0.000001941 -0.000031307 8 1 0.000005461 -0.000009469 0.000028763 9 1 0.000014267 -0.000020042 0.000029123 10 6 0.000081748 0.000022136 -0.000116137 11 6 0.000070661 0.000081988 -0.000004342 12 1 -0.000003346 0.000023538 -0.000023113 13 1 -0.000003049 0.000006599 -0.000004047 14 1 0.000013885 0.000004702 0.000001199 15 16 -0.000314004 -0.000147345 -0.000022227 16 8 -0.000313666 -0.000127703 0.000128707 17 1 0.000008160 -0.000001137 -0.000005119 18 1 0.000002544 0.000009692 -0.000001624 19 8 -0.000091651 0.000043152 -0.000092679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314004 RMS 0.000087737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044297984 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76795 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981161 0.121690 -0.687503 2 6 0 2.282157 1.213643 -0.322842 3 6 0 1.046877 1.121517 0.473760 4 6 0 0.656790 -0.226104 0.967085 5 6 0 1.449655 -1.370623 0.486604 6 6 0 2.540705 -1.209438 -0.286663 7 1 0 -0.626475 2.215131 1.248835 8 1 0 3.886774 0.189460 -1.287832 9 1 0 2.596034 2.216018 -0.615314 10 6 0 0.310541 2.220799 0.707523 11 6 0 -0.371156 -0.422002 1.812511 12 1 0 1.108731 -2.360160 0.791573 13 1 0 3.127513 -2.057142 -0.638503 14 1 0 -0.963696 0.379286 2.230022 15 16 0 -2.264059 -0.395627 -0.434122 16 8 0 -2.347828 1.009461 -0.493176 17 1 0 0.579953 3.204046 0.349164 18 1 0 -0.652451 -1.394960 2.186475 19 8 0 -1.872348 -1.456800 -1.271367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467720 1.472745 0.000000 4 C 2.874252 2.525589 1.487152 0.000000 5 C 2.439474 2.833142 2.524511 1.472895 0.000000 6 C 1.458278 2.437104 2.871082 2.467380 1.346964 7 H 4.598581 3.454460 2.144025 2.772325 4.212950 8 H 1.088634 2.134233 3.469431 3.961079 3.394412 9 H 2.130668 1.090328 2.187213 3.496944 3.923315 10 C 3.672134 2.441984 1.343599 2.484874 3.774215 11 C 4.217073 3.778246 2.487072 1.345287 2.444027 12 H 3.442853 3.923126 3.496699 2.188436 1.090146 13 H 2.184291 3.392979 3.958541 3.469162 2.133631 14 H 4.913268 4.212936 2.770878 2.141841 3.453397 15 S 5.276756 4.823921 3.753435 3.243991 3.948421 16 O 5.405925 4.637614 3.531507 3.561841 4.587553 17 H 4.042450 2.703848 2.137866 3.486210 4.658634 18 H 4.874742 4.659765 3.486225 2.137112 2.703517 19 O 5.137030 5.029004 4.267911 3.594693 3.759467 6 7 8 9 10 6 C 0.000000 7 H 4.910851 0.000000 8 H 2.184298 5.559447 0.000000 9 H 3.441631 3.722851 2.495041 0.000000 10 C 4.210530 1.082151 4.571348 2.640719 0.000000 11 C 3.674986 2.708762 5.302451 4.653784 2.944505 12 H 2.130094 4.914603 4.306044 5.013263 4.650738 13 H 1.089375 5.992228 2.458725 4.306148 5.296027 14 H 4.597670 2.108737 5.994864 4.913369 2.707924 15 S 4.875427 3.511422 6.237299 5.520329 3.844166 16 O 5.372514 2.729706 6.338308 5.090429 3.158472 17 H 4.871105 1.800786 4.764719 2.443563 1.080638 18 H 4.043151 3.729961 5.931759 5.607302 4.023477 19 O 4.528341 4.624575 5.989819 5.821206 4.712298 11 12 13 14 15 11 C 0.000000 12 H 2.643642 0.000000 13 H 4.574040 2.492471 0.000000 14 H 1.080500 3.724065 5.559011 0.000000 15 S 2.937880 4.091141 5.645480 3.064164 0.000000 16 O 3.357456 4.995271 6.277303 3.119094 1.408822 17 H 4.024204 5.606757 5.928377 3.728236 4.653987 18 H 1.079640 2.445225 4.765198 1.801866 3.234730 19 O 3.582553 3.736123 5.075385 4.056672 1.407304 16 17 18 19 16 O 0.000000 17 H 3.754682 0.000000 18 H 3.979457 5.103469 0.000000 19 O 2.629469 5.510298 3.667240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078023 0.6711545 0.5806373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1274898324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361890720E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149959 -0.000032553 0.000136416 2 6 0.000170213 0.000016188 0.000141058 3 6 0.000098938 0.000056435 -0.000023597 4 6 0.000042401 0.000032678 -0.000039751 5 6 -0.000011328 0.000016310 -0.000097459 6 6 0.000029469 0.000020629 -0.000008176 7 1 0.000022934 -0.000000225 -0.000034816 8 1 0.000003015 -0.000009548 0.000030439 9 1 0.000011507 -0.000020673 0.000029294 10 6 0.000064795 0.000005876 -0.000130835 11 6 0.000065557 0.000071722 -0.000009227 12 1 -0.000001703 0.000024117 -0.000023259 13 1 -0.000001812 0.000006604 -0.000003477 14 1 0.000013009 0.000003705 0.000000513 15 16 -0.000294732 -0.000131773 -0.000010002 16 8 -0.000279240 -0.000115927 0.000136015 17 1 0.000006025 -0.000001792 -0.000006670 18 1 0.000002496 0.000008502 -0.000001859 19 8 -0.000091503 0.000049725 -0.000084607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294732 RMS 0.000082649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051108558 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03355 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992825 0.121386 -0.677996 2 6 0 2.295759 1.214590 -0.313377 3 6 0 1.053421 1.123536 0.472389 4 6 0 0.659579 -0.223595 0.964126 5 6 0 1.448003 -1.369731 0.480114 6 6 0 2.543401 -1.209807 -0.287234 7 1 0 -0.628397 2.216968 1.229141 8 1 0 3.903401 0.188094 -1.270891 9 1 0 2.616109 2.217048 -0.598352 10 6 0 0.314175 2.222625 0.697421 11 6 0 -0.366709 -0.417272 1.811937 12 1 0 1.100395 -2.359134 0.777830 13 1 0 3.127325 -2.058492 -0.641460 14 1 0 -0.955686 0.385458 2.231712 15 16 0 -2.272081 -0.399511 -0.433906 16 8 0 -2.362590 1.005364 -0.485406 17 1 0 0.586604 3.205614 0.340702 18 1 0 -0.650384 -1.389750 2.185273 19 8 0 -1.877061 -1.455021 -1.276588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467586 1.472794 0.000000 4 C 2.873955 2.525366 1.487171 0.000000 5 C 2.439493 2.833201 2.524308 1.472924 0.000000 6 C 1.458338 2.437152 2.870811 2.467245 1.346958 7 H 4.598031 3.454680 2.144010 2.772267 4.211518 8 H 1.088634 2.134254 3.469361 3.960704 3.394381 9 H 2.130741 1.090302 2.187293 3.496583 3.923333 10 C 3.671804 2.442237 1.343547 2.484840 3.773302 11 C 4.216206 3.777389 2.487015 1.345200 2.444199 12 H 3.442920 3.923153 3.496354 2.188504 1.090131 13 H 2.184329 3.392964 3.958161 3.469081 2.133646 14 H 4.911912 4.211511 2.770647 2.141682 3.453477 15 S 5.296240 4.846134 3.768289 3.252702 3.951681 16 O 5.431296 4.666217 3.549713 3.570012 4.592812 17 H 4.042290 2.704294 2.137828 3.486181 4.657813 18 H 4.873891 4.658926 3.486190 2.137082 2.703922 19 O 5.153558 5.046486 4.277335 3.601631 3.761559 6 7 8 9 10 6 C 0.000000 7 H 4.909428 0.000000 8 H 2.184333 5.559109 0.000000 9 H 3.441717 3.723782 2.495212 0.000000 10 C 4.209582 1.082220 4.571226 2.641583 0.000000 11 C 3.674693 2.710600 5.301334 4.652563 2.945302 12 H 2.130160 4.912547 4.306097 5.013254 4.649422 13 H 1.089362 5.990339 2.458786 4.306210 5.294750 14 H 4.597126 2.113456 5.993155 4.911385 2.709571 15 S 4.885382 3.509043 6.259585 5.546876 3.852820 16 O 5.386557 2.723065 6.367697 5.125269 3.169523 17 H 4.870246 1.800825 4.764850 2.444990 1.080617 18 H 4.043010 3.731365 5.930567 5.606027 4.024093 19 O 4.536456 4.617504 6.009459 5.842317 4.714160 11 12 13 14 15 11 C 0.000000 12 H 2.644353 0.000000 13 H 4.573952 2.492632 0.000000 14 H 1.080500 3.724786 5.558686 0.000000 15 S 2.945263 4.084364 5.652334 3.074832 0.000000 16 O 3.359348 4.990779 6.288937 3.121921 1.408728 17 H 4.024753 5.605487 5.927117 3.729324 4.665728 18 H 1.079613 2.446595 4.765366 1.801868 3.235827 19 O 3.591250 3.728712 5.080496 4.067488 1.407216 16 17 18 19 16 O 0.000000 17 H 3.771114 0.000000 18 H 3.975015 5.103915 0.000000 19 O 2.629677 5.514235 3.673347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115342 0.6676164 0.5774009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370497261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783717095E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146767 -0.000031719 0.000138262 2 6 0.000155185 0.000017124 0.000140842 3 6 0.000085988 0.000059267 -0.000030315 4 6 0.000038139 0.000027712 -0.000042682 5 6 -0.000004452 0.000014021 -0.000098047 6 6 0.000032120 0.000023040 -0.000002742 7 1 0.000025533 -0.000002409 -0.000038156 8 1 0.000000564 -0.000009543 0.000032077 9 1 0.000008962 -0.000020999 0.000029397 10 6 0.000050472 -0.000010444 -0.000144648 11 6 0.000060972 0.000062331 -0.000013736 12 1 -0.000000161 0.000024388 -0.000023323 13 1 -0.000000655 0.000006465 -0.000002920 14 1 0.000012131 0.000002910 -0.000000105 15 16 -0.000278135 -0.000117784 0.000000964 16 8 -0.000248313 -0.000104980 0.000142961 17 1 0.000004181 -0.000002444 -0.000008135 18 1 0.000002473 0.000007364 -0.000002055 19 8 -0.000091770 0.000055702 -0.000077639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278135 RMS 0.000078644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058132441 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.29916 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004708 0.121247 -0.667937 2 6 0 2.309115 1.215520 -0.303708 3 6 0 1.059431 1.125260 0.470507 4 6 0 0.662192 -0.221410 0.960821 5 6 0 1.446578 -1.368938 0.473473 6 6 0 2.546539 -1.210034 -0.287526 7 1 0 -0.631702 2.217898 1.207368 8 1 0 3.920458 0.187055 -1.252907 9 1 0 2.635730 2.218082 -0.580988 10 6 0 0.316689 2.223850 0.685934 11 6 0 -0.362417 -0.413054 1.810985 12 1 0 1.092431 -2.358213 0.763742 13 1 0 3.127930 -2.059511 -0.643973 14 1 0 -0.947971 0.391001 2.233004 15 16 0 -2.279989 -0.403099 -0.433375 16 8 0 -2.376258 1.001584 -0.476923 17 1 0 0.591841 3.206593 0.330692 18 1 0 -0.648238 -1.385086 2.183769 19 8 0 -1.881974 -1.452860 -1.281673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467428 1.472842 0.000000 4 C 2.873612 2.525104 1.487187 0.000000 5 C 2.439515 2.833267 2.524068 1.472953 0.000000 6 C 1.458403 2.437200 2.870488 2.467086 1.346953 7 H 4.597412 3.454927 2.144004 2.772214 4.209898 8 H 1.088632 2.134279 3.469273 3.960269 3.394345 9 H 2.130827 1.090273 2.187377 3.496162 3.923351 10 C 3.671424 2.442516 1.343494 2.484800 3.772257 11 C 4.215218 3.776408 2.486955 1.345113 2.444405 12 H 3.442997 3.923179 3.495950 2.188578 1.090111 13 H 2.184368 3.392944 3.957717 3.468983 2.133664 14 H 4.910386 4.209910 2.770414 2.141523 3.453578 15 S 5.315823 4.867916 3.782143 3.260863 3.955063 16 O 5.455848 4.693451 3.566073 3.577010 4.597467 17 H 4.042097 2.704785 2.137787 3.486146 4.656871 18 H 4.872913 4.657963 3.486149 2.137047 2.704372 19 O 5.170507 5.063782 4.285872 3.608051 3.763886 6 7 8 9 10 6 C 0.000000 7 H 4.907815 0.000000 8 H 2.184369 5.558726 0.000000 9 H 3.441810 3.724827 2.495410 0.000000 10 C 4.208494 1.082301 4.571082 2.642551 0.000000 11 C 3.674364 2.712706 5.300055 4.651161 2.946216 12 H 2.130237 4.910217 4.306158 5.013238 4.647918 13 H 1.089349 5.988199 2.458853 4.306279 5.293290 14 H 4.596519 2.118845 5.991224 4.909143 2.711481 15 S 4.895691 3.504070 6.282154 5.572851 3.859592 16 O 5.400098 2.712882 6.396424 5.158558 3.177756 17 H 4.869254 1.800872 4.764985 2.446588 1.080596 18 H 4.042839 3.732978 5.929195 5.604565 4.024800 19 O 4.545220 4.607924 6.029790 5.863142 4.714212 11 12 13 14 15 11 C 0.000000 12 H 2.645174 0.000000 13 H 4.573857 2.492818 0.000000 14 H 1.080499 3.725607 5.558325 0.000000 15 S 2.952005 4.077840 5.659827 3.084550 0.000000 16 O 3.360250 4.985909 6.300341 3.123543 1.408651 17 H 4.025385 5.604033 5.925671 3.730599 4.675583 18 H 1.079587 2.448138 4.765546 1.801874 3.236720 19 O 3.599275 3.721622 5.086632 4.077394 1.407133 16 17 18 19 16 O 0.000000 17 H 3.784695 0.000000 18 H 3.970079 5.104430 0.000000 19 O 2.629874 5.516338 3.679129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158402 0.6642130 0.5742954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7651749728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189311674E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143954 -0.000030355 0.000140088 2 6 0.000141194 0.000018030 0.000140738 3 6 0.000073794 0.000062834 -0.000036463 4 6 0.000034473 0.000023423 -0.000045499 5 6 0.000002485 0.000011894 -0.000098574 6 6 0.000034642 0.000024853 0.000002682 7 1 0.000028271 -0.000004539 -0.000041156 8 1 -0.000001787 -0.000009417 0.000033594 9 1 0.000006689 -0.000020978 0.000029375 10 6 0.000038633 -0.000026420 -0.000157408 11 6 0.000056680 0.000053724 -0.000018080 12 1 0.000001244 0.000024304 -0.000023267 13 1 0.000000419 0.000006201 -0.000002348 14 1 0.000011222 0.000002310 -0.000000671 15 16 -0.000263975 -0.000105119 0.000010827 16 8 -0.000220593 -0.000095078 0.000149565 17 1 0.000002614 -0.000003104 -0.000009506 18 1 0.000002452 0.000006288 -0.000002246 19 8 -0.000092412 0.000061150 -0.000071650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263975 RMS 0.000075607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064843654 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56476 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016723 0.121276 -0.657391 2 6 0 2.322130 1.216434 -0.293907 3 6 0 1.064894 1.126688 0.468133 4 6 0 0.664628 -0.219556 0.957196 5 6 0 1.445421 -1.368250 0.466746 6 6 0 2.550119 -1.210119 -0.287517 7 1 0 -0.636253 2.217918 1.183729 8 1 0 3.937805 0.186350 -1.234005 9 1 0 2.654740 2.219126 -0.563357 10 6 0 0.318142 2.224477 0.673178 11 6 0 -0.358316 -0.409365 1.809638 12 1 0 1.084939 -2.357404 0.749440 13 1 0 3.129353 -2.060197 -0.645997 14 1 0 -0.940629 0.395897 2.233836 15 16 0 -2.287756 -0.406381 -0.432547 16 8 0 -2.388787 0.998139 -0.467789 17 1 0 0.595716 3.206990 0.319248 18 1 0 -0.646039 -1.380986 2.181958 19 8 0 -1.887075 -1.450337 -1.286606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873222 2.524804 1.487201 0.000000 5 C 2.439541 2.833338 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870116 2.466901 1.346950 7 H 4.596723 3.455200 2.144006 2.772163 4.208091 8 H 1.088627 2.134306 3.469167 3.959773 3.394305 9 H 2.130926 1.090240 2.187465 3.495682 3.923369 10 C 3.670995 2.442820 1.343437 2.484756 3.771081 11 C 4.214107 3.775303 2.486890 1.345028 2.444645 12 H 3.443083 3.923205 3.495487 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.908690 4.208130 2.770177 2.141364 3.453702 15 S 5.335399 4.889151 3.794969 3.268465 3.958602 16 O 5.479451 4.719177 3.580557 3.582835 4.601555 17 H 4.041872 2.705324 2.137744 3.486107 4.655810 18 H 4.871808 4.656879 3.486103 2.137009 2.704869 19 O 5.187785 5.080799 4.293516 3.613953 3.766498 6 7 8 9 10 6 C 0.000000 7 H 4.906013 0.000000 8 H 2.184408 5.558300 0.000000 9 H 3.441911 3.725982 2.495636 0.000000 10 C 4.207268 1.082393 4.570915 2.643622 0.000000 11 C 3.673998 2.715074 5.298612 4.649578 2.947246 12 H 2.130328 4.907615 4.306226 5.013216 4.646227 13 H 1.089335 5.985812 2.458927 4.306354 5.291649 14 H 4.595849 2.124884 5.989068 4.906641 2.713643 15 S 4.906329 3.496678 6.304861 5.598095 3.864550 16 O 5.413105 2.699398 6.424317 5.190097 3.183265 17 H 4.868132 1.800926 4.765125 2.448356 1.080576 18 H 4.042638 3.734791 5.927644 5.602918 4.025596 19 O 4.554621 4.595998 6.050680 5.883546 4.712535 11 12 13 14 15 11 C 0.000000 12 H 2.646103 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.080499 3.726530 5.557930 0.000000 15 S 2.958064 4.071689 5.667957 3.093218 0.000000 16 O 3.360143 4.980772 6.311501 3.123882 1.408590 17 H 4.026098 5.602400 5.924041 3.732056 4.683594 18 H 1.079561 2.449854 4.765736 1.801884 3.237395 19 O 3.606585 3.714985 5.093805 4.086300 1.407056 16 17 18 19 16 O 0.000000 17 H 3.795485 0.000000 18 H 3.964665 5.105013 0.000000 19 O 2.630059 5.516675 3.684551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206844 0.6609520 0.5713303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6118558483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_irc3.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582887080E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141421 -0.000028381 0.000141821 2 6 0.000128334 0.000018770 0.000140437 3 6 0.000062488 0.000066535 -0.000042076 4 6 0.000031373 0.000019729 -0.000048268 5 6 0.000009393 0.000009968 -0.000098864 6 6 0.000037109 0.000026079 0.000008115 7 1 0.000030883 -0.000006530 -0.000043640 8 1 -0.000003951 -0.000009151 0.000034902 9 1 0.000004716 -0.000020605 0.000029167 10 6 0.000029066 -0.000041517 -0.000168880 11 6 0.000052474 0.000045814 -0.000022434 12 1 0.000002489 0.000023851 -0.000023067 13 1 0.000001400 0.000005845 -0.000001750 14 1 0.000010265 0.000001875 -0.000001202 15 16 -0.000252001 -0.000093535 0.000019741 16 8 -0.000195834 -0.000086354 0.000155744 17 1 0.000001319 -0.000003759 -0.000010760 18 1 0.000002423 0.000005296 -0.000002451 19 8 -0.000093367 0.000066070 -0.000066533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252001 RMS 0.000073384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070764475 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.83038 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83038 2 -0.00761 -9.56476 3 -0.00757 -9.29916 4 -0.00753 -9.03355 5 -0.00748 -8.76795 6 -0.00744 -8.50233 7 -0.00739 -8.23671 8 -0.00733 -7.97106 9 -0.00727 -7.70540 10 -0.00721 -7.43973 11 -0.00714 -7.17405 12 -0.00706 -6.90835 13 -0.00698 -6.64265 14 -0.00689 -6.37695 15 -0.00679 -6.11124 16 -0.00667 -5.84553 17 -0.00655 -5.57981 18 -0.00642 -5.31410 19 -0.00627 -5.04839 20 -0.00611 -4.78268 21 -0.00594 -4.51697 22 -0.00574 -4.25126 23 -0.00553 -3.98555 24 -0.00529 -3.71984 25 -0.00503 -3.45412 26 -0.00474 -3.18841 27 -0.00442 -2.92270 28 -0.00407 -2.65699 29 -0.00369 -2.39128 30 -0.00327 -2.12557 31 -0.00282 -1.85986 32 -0.00235 -1.59415 33 -0.00185 -1.32844 34 -0.00135 -1.06273 35 -0.00087 -0.79703 36 -0.00045 -0.53134 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26568 40 -0.00079 0.53130 41 -0.00205 0.79696 42 -0.00414 1.06265 43 -0.00718 1.32835 44 -0.01123 1.59407 45 -0.01617 1.85979 46 -0.02181 2.12551 47 -0.02787 2.39123 48 -0.03407 2.65695 49 -0.04010 2.92266 50 -0.04567 3.18832 51 -0.05050 3.45384 52 -0.05441 3.71901 53 -0.05739 3.98353 54 -0.05961 4.24784 55 -0.06130 4.51233 56 -0.06261 4.77686 57 -0.06369 5.04177 58 -0.06461 5.30705 59 -0.06541 5.57250 60 -0.06612 5.83802 61 -0.06676 6.10356 62 -0.06732 6.36912 63 -0.06783 6.63469 64 -0.06828 6.90029 65 -0.06869 7.16591 66 -0.06906 7.43155 67 -0.06940 7.69722 68 -0.06971 7.96290 69 -0.06999 8.22860 70 -0.07024 8.49431 71 -0.07046 8.76003 72 -0.07067 9.02576 73 -0.07085 9.29149 74 -0.07101 9.55722 75 -0.07115 9.82296 76 -0.07127 10.08870 77 -0.07138 10.35443 78 -0.07147 10.62016 79 -0.07155 10.88589 80 -0.07161 11.15160 81 -0.07167 11.41732 82 -0.07172 11.68304 83 -0.07176 11.94876 84 -0.07180 12.21448 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016723 0.121276 -0.657391 2 6 0 2.322130 1.216434 -0.293907 3 6 0 1.064894 1.126688 0.468133 4 6 0 0.664628 -0.219556 0.957196 5 6 0 1.445421 -1.368250 0.466746 6 6 0 2.550119 -1.210119 -0.287517 7 1 0 -0.636253 2.217918 1.183729 8 1 0 3.937805 0.186350 -1.234005 9 1 0 2.654740 2.219126 -0.563357 10 6 0 0.318142 2.224477 0.673178 11 6 0 -0.358316 -0.409365 1.809638 12 1 0 1.084939 -2.357404 0.749440 13 1 0 3.129353 -2.060197 -0.645997 14 1 0 -0.940629 0.395897 2.233836 15 16 0 -2.287756 -0.406381 -0.432547 16 8 0 -2.388787 0.998139 -0.467789 17 1 0 0.595716 3.206990 0.319248 18 1 0 -0.646039 -1.380986 2.181958 19 8 0 -1.887075 -1.450337 -1.286606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873222 2.524804 1.487201 0.000000 5 C 2.439541 2.833338 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870116 2.466901 1.346950 7 H 4.596723 3.455200 2.144006 2.772163 4.208091 8 H 1.088627 2.134306 3.469167 3.959773 3.394305 9 H 2.130926 1.090240 2.187465 3.495682 3.923369 10 C 3.670995 2.442820 1.343437 2.484756 3.771081 11 C 4.214107 3.775303 2.486890 1.345028 2.444645 12 H 3.443083 3.923205 3.495487 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.908690 4.208130 2.770177 2.141364 3.453702 15 S 5.335399 4.889151 3.794969 3.268465 3.958602 16 O 5.479451 4.719177 3.580557 3.582835 4.601555 17 H 4.041872 2.705324 2.137744 3.486107 4.655810 18 H 4.871808 4.656879 3.486103 2.137009 2.704869 19 O 5.187785 5.080799 4.293516 3.613953 3.766498 6 7 8 9 10 6 C 0.000000 7 H 4.906013 0.000000 8 H 2.184408 5.558300 0.000000 9 H 3.441911 3.725982 2.495636 0.000000 10 C 4.207268 1.082393 4.570915 2.643622 0.000000 11 C 3.673998 2.715074 5.298612 4.649578 2.947246 12 H 2.130328 4.907615 4.306226 5.013216 4.646227 13 H 1.089335 5.985812 2.458927 4.306354 5.291649 14 H 4.595849 2.124884 5.989068 4.906641 2.713643 15 S 4.906329 3.496678 6.304861 5.598095 3.864550 16 O 5.413105 2.699398 6.424317 5.190097 3.183265 17 H 4.868132 1.800926 4.765125 2.448356 1.080576 18 H 4.042638 3.734791 5.927644 5.602918 4.025596 19 O 4.554621 4.595998 6.050680 5.883546 4.712535 11 12 13 14 15 11 C 0.000000 12 H 2.646103 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.080499 3.726530 5.557930 0.000000 15 S 2.958064 4.071689 5.667957 3.093218 0.000000 16 O 3.360143 4.980772 6.311501 3.123882 1.408590 17 H 4.026098 5.602400 5.924041 3.732056 4.683594 18 H 1.079561 2.449854 4.765736 1.801884 3.237395 19 O 3.606585 3.714985 5.093805 4.086300 1.407056 16 17 18 19 16 O 0.000000 17 H 3.795485 0.000000 18 H 3.964665 5.105013 0.000000 19 O 2.630059 5.516675 3.684551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206844 0.6609520 0.5713303 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834798 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317296 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834479 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855094 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582264 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839113 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.571773 Mulliken charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098515 5 C -0.194932 6 C -0.110235 7 H 0.165202 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428338 12 H 0.156048 13 H 0.146371 14 H 0.165521 15 S 1.144906 16 O -0.582264 17 H 0.156076 18 H 0.160887 19 O -0.571773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098515 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101931 15 S 1.144906 16 O -0.582264 19 O -0.571773 APT charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098515 5 C -0.194932 6 C -0.110235 7 H 0.165202 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428338 12 H 0.156048 13 H 0.146371 14 H 0.165521 15 S 1.144906 16 O -0.582264 17 H 0.156076 18 H 0.160887 19 O -0.571773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098515 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101931 15 S 1.144906 16 O -0.582264 19 O -0.571773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.2629 Z= 1.4870 Tot= 1.5154 N-N= 3.286118558483D+02 E-N=-5.858640076436D+02 KE=-3.419243378178D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 -17.859 120.048 -34.990 10.025 44.920 This type of calculation cannot be archived. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:00:30 2018.