Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6480. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.48734 0.56962 0. C -1.85412 1.76708 -0.59844 C -2.73905 -0.60902 -1.67646 C -1.93776 -0.65344 -0.54334 H -0.75324 0.55786 0.8083 H -1.54402 -1.59375 -0.17056 H -2.94398 -1.50849 -2.25993 H -1.43642 2.70776 -0.23448 O -1.40688 0.10653 -2.89776 O 0.70011 1.43113 -2.09679 S -0.66123 1.31706 -2.51838 C -3.61934 0.56852 -1.90932 C -3.11119 1.85885 -1.37 C -3.73595 3.03159 -1.55357 H -3.37456 3.96651 -1.15334 H -4.65719 3.13893 -2.10555 C -4.79009 0.43087 -2.54623 H -5.47695 1.24833 -2.71627 H -5.14656 -0.51012 -2.94078 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487342 0.569620 0.000000 2 6 0 -1.854118 1.767078 -0.598438 3 6 0 -2.739046 -0.609020 -1.676462 4 6 0 -1.937758 -0.653438 -0.543336 5 1 0 -0.753238 0.557863 0.808297 6 1 0 -1.544023 -1.593748 -0.170558 7 1 0 -2.943976 -1.508492 -2.259925 8 1 0 -1.436422 2.707763 -0.234475 9 8 0 -1.406882 0.106531 -2.897759 10 8 0 0.700106 1.431126 -2.096788 11 16 0 -0.661231 1.317055 -2.518376 12 6 0 -3.619344 0.568517 -1.909317 13 6 0 -3.111193 1.858850 -1.370001 14 6 0 -3.735950 3.031592 -1.553566 15 1 0 -3.374563 3.966512 -1.153339 16 1 0 -4.657190 3.138927 -2.105550 17 6 0 -4.790088 0.430865 -2.546232 18 1 0 -5.476950 1.248328 -2.716267 19 1 0 -5.146556 -0.510125 -2.940776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388005 0.000000 3 C 2.401350 2.755191 0.000000 4 C 1.412076 2.422587 1.388528 0.000000 5 H 1.091967 2.157091 3.388079 2.167314 0.000000 6 H 2.170821 3.402116 2.159981 1.085437 2.492575 7 H 3.398175 3.831147 1.091547 2.165703 4.299203 8 H 2.151564 1.091708 3.844113 3.412390 2.485193 9 O 2.935632 2.871291 1.943770 2.530354 3.790225 10 O 3.150181 2.980265 4.020776 3.703640 3.363676 11 S 2.753786 2.304704 2.955655 3.068085 3.413443 12 C 2.861979 2.504191 1.488536 2.487330 3.949697 13 C 2.485138 1.477826 2.514517 2.893426 3.463741 14 C 3.678466 2.460194 3.776636 4.222974 4.538095 15 H 4.053476 2.730783 4.648982 4.876520 4.726336 16 H 4.591581 3.465627 4.232080 4.921164 5.513006 17 C 4.172611 3.768194 2.458584 3.650081 5.250252 18 H 4.873984 4.228382 3.468004 4.567737 5.934033 19 H 4.817038 4.638141 2.721098 4.008072 5.873448 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303331 4.914466 0.000000 9 O 3.216735 2.319006 3.722951 0.000000 10 O 4.230407 4.684795 3.108499 2.614480 0.000000 11 S 3.842440 3.641626 2.784097 1.471494 1.429681 12 C 3.464914 2.212016 3.485200 2.466868 4.408729 13 C 3.976823 3.486964 2.194295 2.882593 3.903481 14 C 5.301983 4.662459 2.670711 3.973335 4.747123 15 H 5.935758 5.602286 2.486996 4.670570 4.890931 16 H 5.986169 4.955546 3.749689 4.515254 5.622925 17 C 4.503312 2.692806 4.666429 3.416847 5.598638 18 H 5.479594 3.771507 4.961362 4.231087 6.210732 19 H 4.671894 2.512300 5.607492 3.790419 6.218057 11 12 13 14 15 11 S 0.000000 12 C 3.111542 0.000000 13 C 2.759460 1.487965 0.000000 14 C 3.650259 2.491364 1.341395 0.000000 15 H 4.030523 3.489669 2.135075 1.079286 0.000000 16 H 4.411046 2.778964 2.137694 1.079301 1.799093 17 C 4.222981 1.339870 2.498269 2.976638 4.055202 18 H 4.820273 2.136355 2.789619 2.750088 3.775089 19 H 4.861599 2.135358 3.496009 4.056836 5.135676 16 17 18 19 16 H 0.000000 17 C 2.746900 0.000000 18 H 2.149266 1.081174 0.000000 19 H 3.775270 1.080831 1.803253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5589934 0.9421916 0.8589636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7639355060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644064756176E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85087 -0.77493 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349619 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827419 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828594 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624172 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628716 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008056 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900574 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400743 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838101 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841805 Mulliken charges: 1 1 C 0.003053 2 C -0.349619 3 C 0.122846 4 C -0.353728 5 H 0.146573 6 H 0.172581 7 H 0.145130 8 H 0.171406 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.400743 15 H 0.161325 16 H 0.161899 17 C -0.327593 18 H 0.160330 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149626 2 C -0.178213 3 C 0.267976 4 C -0.181147 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.077519 17 C -0.009068 APT charges: 1 1 C 0.003053 2 C -0.349619 3 C 0.122846 4 C -0.353728 5 H 0.146573 6 H 0.172581 7 H 0.145130 8 H 0.171406 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.400743 15 H 0.161325 16 H 0.161899 17 C -0.327593 18 H 0.160330 19 H 0.158195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149626 2 C -0.178213 3 C 0.267976 4 C -0.181147 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008056 13 C 0.099426 14 C -0.077519 17 C -0.009068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4734 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477639355060D+02 E-N=-6.237552493807D+02 KE=-3.449016002524D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.261 15.576 98.087 20.912 3.371 65.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003614 -0.000047656 0.000025684 2 6 0.000018772 0.000034782 -0.000008973 3 6 -0.000003617 0.000000363 -0.000009312 4 6 -0.000004584 0.000009568 0.000006865 5 1 -0.000000124 -0.000000851 0.000001068 6 1 0.000001791 -0.000000546 -0.000001071 7 1 0.000004901 0.000006145 -0.000001980 8 1 -0.000006001 0.000008606 0.000013149 9 8 -0.000007528 -0.000018153 0.000007051 10 8 -0.000002360 0.000000217 0.000018738 11 16 0.000000599 0.000011005 -0.000049951 12 6 0.000008289 -0.000005715 0.000008992 13 6 -0.000014387 0.000004294 -0.000009395 14 6 0.000001163 -0.000002465 0.000000251 15 1 0.000000031 0.000000104 0.000000007 16 1 -0.000000300 0.000000059 -0.000000474 17 6 -0.000000027 0.000000266 -0.000000275 18 1 -0.000000142 0.000000148 -0.000000176 19 1 -0.000000091 -0.000000172 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049951 RMS 0.000012645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519845 -0.377247 1.746869 2 6 0 0.163518 0.824057 1.132234 3 6 0 -0.713182 -1.542275 0.051480 4 6 0 0.073047 -1.592955 1.206087 5 1 0 1.244190 -0.381705 2.564075 6 1 0 0.450390 -2.537950 1.583154 7 1 0 -0.921811 -2.445822 -0.525252 8 1 0 0.576715 1.763034 1.505718 9 8 0 0.586378 -0.844505 -1.135929 10 8 0 2.706366 0.486643 -0.348357 11 16 0 1.341500 0.376817 -0.765037 12 6 0 -1.611331 -0.372353 -0.163807 13 6 0 -1.103313 0.917468 0.376667 14 6 0 -1.729257 2.089655 0.194964 15 1 0 -1.366783 3.024670 0.593862 16 1 0 -2.652457 2.196641 -0.353553 17 6 0 -2.783015 -0.512689 -0.797494 18 1 0 -3.473670 0.303187 -0.961460 19 1 0 -3.137373 -1.453316 -1.194837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395663 0.000000 3 C 2.398331 2.745207 0.000000 4 C 1.403574 2.419832 1.397799 0.000000 5 H 1.092026 2.161453 3.389891 2.163986 0.000000 6 H 2.168010 3.404220 2.165940 1.085165 2.498343 7 H 3.394100 3.823259 1.092036 2.171327 4.300708 8 H 2.154574 1.091742 3.834542 3.406776 2.483052 9 O 2.921179 2.847363 1.893589 2.511717 3.786414 10 O 3.149151 2.961768 3.996209 3.698025 3.372572 11 S 2.748346 2.277565 2.927684 3.061748 3.415818 12 C 2.862275 2.502242 1.490549 2.490704 3.949105 13 C 2.487646 1.477995 2.511630 2.893784 3.461701 14 C 3.681368 2.462277 3.774110 4.222828 4.534500 15 H 4.057317 2.733928 4.645251 4.875488 4.722532 16 H 4.593492 3.467170 4.231351 4.921574 5.508564 17 C 4.171452 3.767333 2.462725 3.652178 5.247446 18 H 4.873007 4.228948 3.471609 4.568678 5.929307 19 H 4.815268 4.636548 2.727256 4.011326 5.871616 6 7 8 9 10 6 H 0.000000 7 H 2.517300 0.000000 8 H 4.303536 4.907636 0.000000 9 O 3.206191 2.282932 3.711826 0.000000 10 O 4.238906 4.668438 3.098738 2.624229 0.000000 11 S 3.847589 3.625930 2.768181 1.483037 1.431273 12 C 3.463001 2.214803 3.483496 2.449055 4.406182 13 C 3.976118 3.486850 2.193680 2.871855 3.901913 14 C 5.300250 4.662749 2.672501 3.967711 4.747588 15 H 5.934943 5.601490 2.490058 4.666640 4.890797 16 H 5.982879 4.957527 3.751328 4.511179 5.625042 17 C 4.497119 2.697258 4.665993 3.402566 5.597651 18 H 5.472236 3.776150 4.962232 4.222751 6.213083 19 H 4.665374 2.518358 5.606457 3.773651 6.215244 11 12 13 14 15 11 S 0.000000 12 C 3.105148 0.000000 13 C 2.751891 1.487896 0.000000 14 C 3.644854 2.490804 1.341209 0.000000 15 H 4.023994 3.489073 2.134687 1.079240 0.000000 16 H 4.408262 2.778431 2.137604 1.079174 1.798940 17 C 4.219467 1.339439 2.499080 2.977847 4.056413 18 H 4.819737 2.135629 2.790434 2.751684 3.776833 19 H 4.857409 2.135488 3.496805 4.057952 5.136807 16 17 18 19 16 H 0.000000 17 C 2.748562 0.000000 18 H 2.151537 1.081453 0.000000 19 H 3.776915 1.080847 1.803569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5652289 0.9463033 0.8608785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1010649873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= 3.793013 -1.780887 3.302578 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603969391432E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078156 -0.001407399 0.000083800 2 6 0.001979081 0.000200257 -0.003542404 3 6 0.003625323 0.002009516 -0.004350208 4 6 0.000989982 0.000643071 0.000837991 5 1 -0.000229667 0.000058188 0.000108017 6 1 -0.000270594 0.000021762 0.000086379 7 1 0.000144143 0.000029540 -0.000136776 8 1 0.000051440 -0.000035310 -0.000061126 9 8 -0.004097128 -0.002991695 0.003426920 10 8 -0.000211869 -0.000490734 0.000293903 11 16 -0.001916278 0.001762977 0.003069944 12 6 -0.000037053 0.000191827 -0.000277798 13 6 0.000032123 0.000193329 -0.000084387 14 6 -0.000088664 0.000052632 0.000178374 15 1 0.000006790 0.000009337 -0.000002962 16 1 -0.000034249 0.000001541 0.000058592 17 6 -0.000004526 -0.000189722 0.000230096 18 1 -0.000044339 -0.000052355 0.000097694 19 1 0.000027329 -0.000006763 -0.000016052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350208 RMS 0.001397160 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 = 0.000005735 at pt 43 Maximum DWI gradient std dev = 0.037763818 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.30314 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519914 -0.382594 1.746809 2 6 0 0.173459 0.823683 1.115436 3 6 0 -0.694676 -1.532625 0.031347 4 6 0 0.077043 -1.589946 1.208892 5 1 0 1.233305 -0.378499 2.573394 6 1 0 0.435988 -2.540049 1.589874 7 1 0 -0.910901 -2.442197 -0.534447 8 1 0 0.580384 1.760587 1.501027 9 8 0 0.571741 -0.854765 -1.123038 10 8 0 2.705820 0.484898 -0.347172 11 16 0 1.337620 0.379648 -0.759624 12 6 0 -1.611362 -0.371074 -0.165023 13 6 0 -1.103208 0.918262 0.376443 14 6 0 -1.729795 2.090008 0.195707 15 1 0 -1.366308 3.025132 0.593335 16 1 0 -2.654409 2.196798 -0.350225 17 6 0 -2.783314 -0.513609 -0.796554 18 1 0 -3.476909 0.301025 -0.955836 19 1 0 -3.135940 -1.453870 -1.196333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404908 0.000000 3 C 2.395956 2.735159 0.000000 4 C 1.393983 2.417362 1.409059 0.000000 5 H 1.091873 2.166600 3.392804 2.160188 0.000000 6 H 2.164783 3.407155 2.173087 1.084750 2.505059 7 H 3.390181 3.816271 1.092794 2.177521 4.302923 8 H 2.158075 1.091813 3.825046 3.400701 2.480315 9 O 2.908892 2.826054 1.842800 2.494617 3.785248 10 O 3.148887 2.943951 3.972034 3.692802 3.382819 11 S 2.744424 2.251286 2.900457 3.056699 3.419748 12 C 2.863140 2.500521 1.492674 2.494795 3.948558 13 C 2.490914 1.478152 2.508553 2.894318 3.459404 14 C 3.685223 2.464114 3.771200 4.222946 4.530660 15 H 4.062134 2.736759 4.641128 4.874538 4.718403 16 H 4.596427 3.468494 4.230218 4.922511 5.504001 17 C 4.170992 3.766505 2.467027 3.655401 5.244810 18 H 4.873009 4.229483 3.475287 4.570820 5.924806 19 H 4.814040 4.635045 2.733710 4.015829 5.870056 6 7 8 9 10 6 H 0.000000 7 H 2.517226 0.000000 8 H 4.303976 4.902089 0.000000 9 O 3.196639 2.250469 3.704842 0.000000 10 O 4.249069 4.656569 3.092038 2.636467 0.000000 11 S 3.854570 3.615157 2.755166 1.497469 1.432888 12 C 3.460601 2.217357 3.481874 2.432629 4.404989 13 C 3.975104 3.487032 2.192870 2.863131 3.901297 14 C 5.298277 4.663110 2.673819 3.963311 4.748240 15 H 5.934021 5.600981 2.492507 4.664287 4.890764 16 H 5.979319 4.959238 3.752506 4.507474 5.626960 17 C 4.490590 2.700756 4.665330 3.388122 5.597281 18 H 5.464714 3.779846 4.962673 4.213712 6.215338 19 H 4.658476 2.523030 5.605314 3.756487 6.213377 11 12 13 14 15 11 S 0.000000 12 C 3.100585 0.000000 13 C 2.745613 1.487882 0.000000 14 C 3.639646 2.490195 1.340994 0.000000 15 H 4.017501 3.488463 2.134283 1.079208 0.000000 16 H 4.405217 2.777808 2.137505 1.079054 1.798791 17 C 4.216795 1.338887 2.499787 2.978809 4.057387 18 H 4.819167 2.134799 2.791130 2.752983 3.778271 19 H 4.854404 2.135506 3.497519 4.058828 5.137701 16 17 18 19 16 H 0.000000 17 C 2.749934 0.000000 18 H 2.153423 1.081699 0.000000 19 H 3.778247 1.080860 1.803817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704960 0.9498794 0.8624754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3853316476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000148 0.000001 0.000107 Rot= 1.000000 -0.000002 0.000040 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468018195539E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179116 -0.002532871 0.000174618 2 6 0.004559454 0.000005266 -0.007845616 3 6 0.008482531 0.004534153 -0.009520404 4 6 0.001945597 0.001225435 0.001452521 5 1 -0.000489350 0.000137138 0.000313283 6 1 -0.000607429 -0.000018415 0.000234137 7 1 0.000369598 0.000124390 -0.000307864 8 1 0.000142737 -0.000108429 -0.000187462 9 8 -0.009205071 -0.006734314 0.007703097 10 8 -0.000349031 -0.001070415 0.000712771 11 16 -0.004503497 0.003900564 0.006843506 12 6 -0.000098292 0.000513082 -0.000547796 13 6 0.000004194 0.000370588 -0.000111803 14 6 -0.000213083 0.000142129 0.000363183 15 1 0.000020257 0.000023499 -0.000019848 16 1 -0.000080664 0.000003375 0.000125029 17 6 -0.000101623 -0.000402858 0.000457025 18 1 -0.000115336 -0.000097199 0.000212585 19 1 0.000059894 -0.000015118 -0.000050960 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520404 RMS 0.003121484 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 = 0.000004634 at pt 69 Maximum DWI gradient std dev = 0.012309936 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60625 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520151 -0.387929 1.747061 2 6 0 0.183272 0.823428 1.098695 3 6 0 -0.676315 -1.522877 0.011130 4 6 0 0.081097 -1.587117 1.211864 5 1 0 1.221881 -0.374969 2.583081 6 1 0 0.420856 -2.542199 1.596684 7 1 0 -0.901612 -2.439029 -0.542209 8 1 0 0.583883 1.758124 1.496486 9 8 0 0.556954 -0.865722 -1.110834 10 8 0 2.705430 0.483220 -0.345950 11 16 0 1.333973 0.382829 -0.754191 12 6 0 -1.611609 -0.369907 -0.166037 13 6 0 -1.103262 0.918980 0.376309 14 6 0 -1.730282 2.090340 0.196431 15 1 0 -1.365773 3.025624 0.592716 16 1 0 -2.656277 2.196927 -0.347073 17 6 0 -2.783633 -0.514456 -0.795651 18 1 0 -3.479990 0.298929 -0.950656 19 1 0 -3.134561 -1.454366 -1.197761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414655 0.000000 3 C 2.394388 2.725222 0.000000 4 C 1.384651 2.415362 1.421113 0.000000 5 H 1.091569 2.172156 3.396435 2.156601 0.000000 6 H 2.161794 3.410555 2.181005 1.084299 2.512272 7 H 3.386618 3.809615 1.093745 2.183631 4.305463 8 H 2.161572 1.091963 3.815672 3.394767 2.477462 9 O 2.897793 2.806222 1.792096 2.478260 3.785231 10 O 3.148816 2.926435 3.948181 3.687846 3.393616 11 S 2.740919 2.225180 2.873793 3.052173 3.424063 12 C 2.864380 2.499039 1.495160 2.499093 3.947954 13 C 2.494482 1.478561 2.505654 2.895061 3.456940 14 C 3.689270 2.465935 3.768357 4.223255 4.526489 15 H 4.067132 2.739566 4.637074 4.873824 4.713972 16 H 4.599628 3.469840 4.229126 4.923667 5.499142 17 C 4.170897 3.765768 2.471558 3.658879 5.242082 18 H 4.873457 4.230181 3.479167 4.573292 5.920222 19 H 4.813127 4.633581 2.740271 4.020494 5.868428 6 7 8 9 10 6 H 0.000000 7 H 2.516830 0.000000 8 H 4.304579 4.896843 0.000000 9 O 3.187436 2.219469 3.699109 0.000000 10 O 4.259844 4.646376 3.085599 2.649649 0.000000 11 S 3.862148 3.606336 2.742193 1.513219 1.434446 12 C 3.457883 2.219655 3.480328 2.416845 4.404205 13 C 3.973916 3.487199 2.192126 2.855358 3.900984 14 C 5.296085 4.663417 2.675045 3.959632 4.748953 15 H 5.933014 5.600529 2.494897 4.662781 4.890767 16 H 5.975472 4.960747 3.753651 4.504221 5.628917 17 C 4.483722 2.703741 4.664619 3.373758 5.597089 18 H 5.456881 3.783024 4.963146 4.204639 6.217641 19 H 4.651161 2.526929 5.604095 3.739163 6.211708 11 12 13 14 15 11 S 0.000000 12 C 3.096609 0.000000 13 C 2.739635 1.487879 0.000000 14 C 3.634409 2.489634 1.340744 0.000000 15 H 4.010879 3.487947 2.133939 1.079197 0.000000 16 H 4.402135 2.777183 2.137356 1.078993 1.798706 17 C 4.214441 1.338263 2.500375 2.979721 4.058332 18 H 4.818701 2.133967 2.791798 2.754350 3.779786 19 H 4.851786 2.135389 3.498091 4.059644 5.138553 16 17 18 19 16 H 0.000000 17 C 2.751189 0.000000 18 H 2.155276 1.081913 0.000000 19 H 3.779466 1.080867 1.804002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753158 0.9532363 0.8639046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6484704252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000043 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222823524638E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345128 -0.003658771 0.000421468 2 6 0.007316698 -0.000201387 -0.012370467 3 6 0.013600577 0.007246523 -0.014913241 4 6 0.002887676 0.001753261 0.002076982 5 1 -0.000787239 0.000236146 0.000562047 6 1 -0.000998292 -0.000071330 0.000394361 7 1 0.000533929 0.000201129 -0.000428151 8 1 0.000225538 -0.000165825 -0.000291715 9 8 -0.014613402 -0.011171086 0.011723065 10 8 -0.000388934 -0.001671926 0.001235975 11 16 -0.007040113 0.006680444 0.010792459 12 6 -0.000246681 0.000801996 -0.000716436 13 6 -0.000104712 0.000521263 -0.000126744 14 6 -0.000321766 0.000227735 0.000564383 15 1 0.000037519 0.000039066 -0.000041921 16 1 -0.000126281 0.000003825 0.000194173 17 6 -0.000228524 -0.000602478 0.000689722 18 1 -0.000182997 -0.000146131 0.000318855 19 1 0.000091877 -0.000022454 -0.000084815 ------------------------------------------------------------------- Cartesian Forces: Max 0.014913241 RMS 0.004943108 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 = 0.000002567 at pt 17 Maximum DWI gradient std dev = 0.006568868 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90940 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520534 -0.392947 1.747603 2 6 0 0.193181 0.823123 1.081964 3 6 0 -0.657946 -1.513058 -0.008987 4 6 0 0.084990 -1.584577 1.214707 5 1 0 1.209713 -0.371091 2.593247 6 1 0 0.404846 -2.544375 1.603522 7 1 0 -0.893484 -2.436030 -0.548902 8 1 0 0.587504 1.755658 1.491793 9 8 0 0.542178 -0.877265 -1.099200 10 8 0 2.705105 0.481518 -0.344645 11 16 0 1.330404 0.386338 -0.748722 12 6 0 -1.611972 -0.368820 -0.166917 13 6 0 -1.103421 0.919636 0.376162 14 6 0 -1.730713 2.090660 0.197196 15 1 0 -1.365131 3.026185 0.591951 16 1 0 -2.658199 2.196981 -0.343848 17 6 0 -2.783973 -0.515269 -0.794725 18 1 0 -3.483051 0.296761 -0.945640 19 1 0 -3.133132 -1.454824 -1.199176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424451 0.000000 3 C 2.393548 2.715204 0.000000 4 C 1.376103 2.413782 1.433351 0.000000 5 H 1.091127 2.177949 3.400567 2.153583 0.000000 6 H 2.159349 3.414216 2.189367 1.083835 2.520025 7 H 3.383426 3.802978 1.094926 2.189224 4.308190 8 H 2.164815 1.092278 3.806309 3.389169 2.474552 9 O 2.887788 2.787579 1.741579 2.462413 3.786288 10 O 3.148736 2.908895 3.924425 3.683114 3.405047 11 S 2.737665 2.198970 2.847533 3.048051 3.428851 12 C 2.865929 2.497801 1.498128 2.503323 3.947203 13 C 2.498190 1.479408 2.502955 2.895955 3.454277 14 C 3.693261 2.467961 3.765650 4.223679 4.521878 15 H 4.072067 2.742614 4.633138 4.873377 4.709192 16 H 4.602851 3.471425 4.228183 4.924871 5.493838 17 C 4.171111 3.765196 2.476481 3.662265 5.239148 18 H 4.874213 4.231184 3.483387 4.575746 5.915385 19 H 4.812522 4.632171 2.747088 4.024920 5.866622 6 7 8 9 10 6 H 0.000000 7 H 2.516015 0.000000 8 H 4.305361 4.891626 0.000000 9 O 3.178494 2.189453 3.694264 0.000000 10 O 4.271132 4.637203 3.078989 2.663437 0.000000 11 S 3.870244 3.598800 2.728891 1.529976 1.436016 12 C 3.454714 2.221597 3.478853 2.401673 4.403614 13 C 3.972487 3.487163 2.191528 2.848428 3.900818 14 C 5.293573 4.663532 2.676255 3.956672 4.749675 15 H 5.931883 5.599981 2.497347 4.662054 4.890743 16 H 5.971177 4.961961 3.754854 4.501551 5.630972 17 C 4.476319 2.706233 4.663919 3.359618 5.596976 18 H 5.448489 3.785684 4.963757 4.195759 6.220017 19 H 4.643224 2.530147 5.602825 3.721757 6.210045 11 12 13 14 15 11 S 0.000000 12 C 3.092949 0.000000 13 C 2.733729 1.487843 0.000000 14 C 3.629037 2.489120 1.340456 0.000000 15 H 4.004012 3.487531 2.133684 1.079208 0.000000 16 H 4.399011 2.776550 2.137138 1.079009 1.798700 17 C 4.212257 1.337602 2.500837 2.980625 4.059296 18 H 4.818314 2.133154 2.792449 2.755872 3.781471 19 H 4.849324 2.135157 3.498497 4.060430 5.139398 16 17 18 19 16 H 0.000000 17 C 2.752346 0.000000 18 H 2.157167 1.082071 0.000000 19 H 3.780586 1.080859 1.804100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797985 0.9564521 0.8652129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8984013045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126994224752E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554762 -0.004369434 0.000757777 2 6 0.009859150 -0.000447646 -0.016373255 3 6 0.018016552 0.009594011 -0.019437219 4 6 0.003556794 0.002036861 0.002454384 5 1 -0.001088754 0.000343029 0.000803954 6 1 -0.001388336 -0.000114001 0.000529367 7 1 0.000629549 0.000262447 -0.000494329 8 1 0.000321417 -0.000215774 -0.000415584 9 8 -0.019143280 -0.015406777 0.014765237 10 8 -0.000447990 -0.002294108 0.001754821 11 16 -0.009326107 0.009628057 0.014448686 12 6 -0.000371710 0.001018041 -0.000834423 13 6 -0.000203646 0.000623807 -0.000211688 14 6 -0.000383927 0.000304988 0.000801488 15 1 0.000059554 0.000055865 -0.000069651 16 1 -0.000173190 -0.000001244 0.000274302 17 6 -0.000348587 -0.000789099 0.000942831 18 1 -0.000249166 -0.000198583 0.000418393 19 1 0.000126914 -0.000030439 -0.000115094 ------------------------------------------------------------------- Cartesian Forces: Max 0.019437219 RMS 0.006532038 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 = 0.000006731 at pt 27 Maximum DWI gradient std dev = 0.005461997 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21256 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521040 -0.397438 1.748361 2 6 0 0.203377 0.822643 1.065095 3 6 0 -0.639551 -1.503234 -0.028820 4 6 0 0.088589 -1.582369 1.217216 5 1 0 1.196599 -0.366777 2.603937 6 1 0 0.387771 -2.546521 1.610341 7 1 0 -0.886245 -2.433042 -0.554764 8 1 0 0.591633 1.753172 1.486445 9 8 0 0.527598 -0.889304 -1.088124 10 8 0 2.704765 0.479694 -0.343248 11 16 0 1.326773 0.390186 -0.743109 12 6 0 -1.612349 -0.367788 -0.167736 13 6 0 -1.103614 0.920244 0.375904 14 6 0 -1.731087 2.090978 0.198063 15 1 0 -1.364334 3.026842 0.591005 16 1 0 -2.660305 2.196924 -0.340263 17 6 0 -2.784337 -0.516097 -0.793720 18 1 0 -3.486242 0.294386 -0.940497 19 1 0 -3.131557 -1.455287 -1.200622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434002 0.000000 3 C 2.393351 2.704973 0.000000 4 C 1.368645 2.412550 1.445357 0.000000 5 H 1.090564 2.183860 3.405053 2.151359 0.000000 6 H 2.157629 3.417975 2.197882 1.083349 2.528382 7 H 3.380609 3.796143 1.096366 2.194051 4.311042 8 H 2.167650 1.092778 3.796843 3.383987 2.471630 9 O 2.878823 2.769879 1.691529 2.446970 3.788391 10 O 3.148467 2.891018 3.900681 3.678523 3.417159 11 S 2.734407 2.172243 2.821644 3.044166 3.434044 12 C 2.867692 2.496769 1.501623 2.507287 3.946183 13 C 2.501884 1.480788 2.500480 2.896933 3.451309 14 C 3.696988 2.470338 3.763148 4.224142 4.516651 15 H 4.076740 2.746084 4.629372 4.873187 4.703927 16 H 4.605869 3.473378 4.227483 4.925974 5.487859 17 C 4.171543 3.764817 2.481858 3.665311 5.235859 18 H 4.875130 4.232581 3.488014 4.577920 5.910089 19 H 4.812173 4.630790 2.754181 4.028825 5.864508 6 7 8 9 10 6 H 0.000000 7 H 2.514691 0.000000 8 H 4.306305 4.886209 0.000000 9 O 3.169800 2.160221 3.689876 0.000000 10 O 4.282866 4.628620 3.071620 2.677508 0.000000 11 S 3.878749 3.592150 2.714604 1.547517 1.437624 12 C 3.450930 2.223127 3.477401 2.387146 4.403010 13 C 3.970707 3.486820 2.191103 2.842304 3.900642 14 C 5.290603 4.663396 2.677512 3.954493 4.750372 15 H 5.930539 5.599258 2.499971 4.662090 4.890640 16 H 5.966229 4.962850 3.756179 4.499647 5.633193 17 C 4.468154 2.708234 4.663250 3.345874 5.596853 18 H 5.439256 3.787828 4.964591 4.187342 6.222509 19 H 4.634434 2.532699 5.601489 3.704377 6.208212 11 12 13 14 15 11 S 0.000000 12 C 3.089338 0.000000 13 C 2.727623 1.487743 0.000000 14 C 3.623397 2.488661 1.340138 0.000000 15 H 3.996733 3.487221 2.133542 1.079238 0.000000 16 H 4.395836 2.775918 2.136843 1.079104 1.798768 17 C 4.210122 1.336940 2.501184 2.981578 4.060331 18 H 4.818013 2.132395 2.793122 2.757649 3.783426 19 H 4.846833 2.134831 3.498733 4.061235 5.140281 16 17 18 19 16 H 0.000000 17 C 2.753450 0.000000 18 H 2.159190 1.082172 0.000000 19 H 3.781658 1.080838 1.804113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840626 0.9596036 0.8664365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1419535198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557923852466E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741562 -0.004451456 0.001053680 2 6 0.011902974 -0.000786590 -0.019329577 3 6 0.020908230 0.011092540 -0.022153818 4 6 0.003772042 0.002043981 0.002420582 5 1 -0.001358157 0.000444886 0.000997263 6 1 -0.001722854 -0.000132988 0.000615630 7 1 0.000657773 0.000306298 -0.000509291 8 1 0.000437377 -0.000251086 -0.000567647 9 8 -0.021762846 -0.018585256 0.016271718 10 8 -0.000597852 -0.002932632 0.002190908 11 16 -0.011263650 0.012271439 0.017415841 12 6 -0.000386810 0.001144999 -0.000930214 13 6 -0.000217307 0.000672489 -0.000411289 14 6 -0.000385799 0.000364604 0.001079707 15 1 0.000086276 0.000072257 -0.000100800 16 1 -0.000221464 -0.000012885 0.000369610 17 6 -0.000442444 -0.000967314 0.001215317 18 1 -0.000311512 -0.000253324 0.000512216 19 1 0.000164461 -0.000039962 -0.000139836 ------------------------------------------------------------------- Cartesian Forces: Max 0.022153818 RMS 0.007616335 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 = 0.000009394 at pt 28 Maximum DWI gradient std dev = 0.004708467 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.51572 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521629 -0.401301 1.749248 2 6 0 0.214078 0.821884 1.047833 3 6 0 -0.621250 -1.493519 -0.048162 4 6 0 0.091814 -1.580467 1.219281 5 1 0 1.182263 -0.361906 2.615215 6 1 0 0.369378 -2.548558 1.617142 7 1 0 -0.879741 -2.430006 -0.559956 8 1 0 0.596643 1.750644 1.479940 9 8 0 0.513478 -0.901763 -1.077691 10 8 0 2.704320 0.477631 -0.341744 11 16 0 1.322932 0.394430 -0.737220 12 6 0 -1.612649 -0.366789 -0.168558 13 6 0 -1.103748 0.920818 0.375445 14 6 0 -1.731396 2.091301 0.199103 15 1 0 -1.363314 3.027612 0.589839 16 1 0 -2.662730 2.196722 -0.335989 17 6 0 -2.784725 -0.516994 -0.792568 18 1 0 -3.489716 0.291665 -0.934927 19 1 0 -3.129743 -1.455805 -1.202135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443175 0.000000 3 C 2.393699 2.694451 0.000000 4 C 1.362365 2.411562 1.456857 0.000000 5 H 1.089903 2.189846 3.409808 2.150024 0.000000 6 H 2.156697 3.421712 2.206285 1.082837 2.537396 7 H 3.378151 3.788959 1.098070 2.198027 4.314002 8 H 2.170028 1.093466 3.787209 3.379215 2.468738 9 O 2.870908 2.752898 1.642472 2.431978 3.791605 10 O 3.147842 2.872410 3.876988 3.673928 3.430027 11 S 2.730897 2.144455 2.796247 3.040356 3.439571 12 C 2.869549 2.495893 1.505619 2.510838 3.944737 13 C 2.505431 1.482754 2.498253 2.897905 3.447868 14 C 3.700289 2.473182 3.760917 4.224540 4.510569 15 H 4.081015 2.750120 4.625833 4.873191 4.697972 16 H 4.608479 3.475797 4.227099 4.926818 5.480890 17 C 4.172073 3.764637 2.487643 3.667832 5.232020 18 H 4.876052 4.234449 3.493040 4.579612 5.904071 19 H 4.811981 4.629402 2.761451 4.032025 5.861926 6 7 8 9 10 6 H 0.000000 7 H 2.512790 0.000000 8 H 4.307390 4.880443 0.000000 9 O 3.161459 2.131815 3.685601 0.000000 10 O 4.294998 4.620332 3.062907 2.691493 0.000000 11 S 3.887604 3.586172 2.698631 1.565647 1.439290 12 C 3.446342 2.224233 3.475923 2.373423 4.402188 13 C 3.968436 3.486140 2.190856 2.837045 3.900276 14 C 5.287001 4.663015 2.678872 3.953239 4.751003 15 H 5.928848 5.598344 2.502870 4.662938 4.890388 16 H 5.960377 4.963449 3.757672 4.498781 5.635649 17 C 4.458961 2.709739 4.662631 3.332790 5.596619 18 H 5.428861 3.789467 4.965735 4.179739 6.225153 19 H 4.624531 2.534555 5.600071 3.687209 6.206025 11 12 13 14 15 11 S 0.000000 12 C 3.085525 0.000000 13 C 2.721008 1.487565 0.000000 14 C 3.617319 2.488269 1.339802 0.000000 15 H 3.988815 3.487017 2.133523 1.079276 0.000000 16 H 4.392579 2.775301 2.136468 1.079268 1.798893 17 C 4.207922 1.336306 2.501448 2.982636 4.061488 18 H 4.817803 2.131728 2.793877 2.759783 3.785749 19 H 4.844155 2.134435 3.498821 4.062118 5.141251 16 17 18 19 16 H 0.000000 17 C 2.754560 0.000000 18 H 2.161452 1.082223 0.000000 19 H 3.782759 1.080809 1.804059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882134 0.9627633 0.8676063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3843409976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103335348741E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836734 -0.003948380 0.001191424 2 6 0.013269018 -0.001206290 -0.021014264 3 6 0.021692676 0.011416148 -0.022557208 4 6 0.003513646 0.001860253 0.002019344 5 1 -0.001568459 0.000531416 0.001111969 6 1 -0.001960629 -0.000120685 0.000646659 7 1 0.000620490 0.000323383 -0.000476611 8 1 0.000566506 -0.000267988 -0.000738447 9 8 -0.021844869 -0.020153800 0.015914000 10 8 -0.000871245 -0.003578793 0.002505248 11 16 -0.012765710 0.014335197 0.019449848 12 6 -0.000261003 0.001183745 -0.001011315 13 6 -0.000085499 0.000673452 -0.000723220 14 6 -0.000325805 0.000396027 0.001393616 15 1 0.000116844 0.000085681 -0.000130980 16 1 -0.000268849 -0.000029612 0.000479968 17 6 -0.000499543 -0.001141273 0.001498014 18 1 -0.000365140 -0.000306842 0.000597762 19 1 0.000200838 -0.000051637 -0.000155806 ------------------------------------------------------------------- Cartesian Forces: Max 0.022557208 RMS 0.008045980 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 = 0.000010598 at pt 19 Maximum DWI gradient std dev = 0.004270486 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.81887 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522244 -0.404496 1.750158 2 6 0 0.225561 0.820755 1.029794 3 6 0 -0.603342 -1.484117 -0.066735 4 6 0 0.094604 -1.578794 1.220868 5 1 0 1.166298 -0.356296 2.627169 6 1 0 0.349317 -2.550378 1.624012 7 1 0 -0.873963 -2.426971 -0.564542 8 1 0 0.602946 1.748045 1.471733 9 8 0 0.500229 -0.914582 -1.068140 10 8 0 2.703665 0.475168 -0.340087 11 16 0 1.318715 0.399199 -0.730883 12 6 0 -1.612788 -0.365803 -0.169438 13 6 0 -1.103701 0.921376 0.374680 14 6 0 -1.731624 2.091630 0.200419 15 1 0 -1.361967 3.028506 0.588409 16 1 0 -2.665632 2.196338 -0.330582 17 6 0 -2.785142 -0.518030 -0.791182 18 1 0 -3.493635 0.288437 -0.928597 19 1 0 -3.127597 -1.456442 -1.203732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451959 0.000000 3 C 2.394500 2.683634 0.000000 4 C 1.357203 2.410704 1.467656 0.000000 5 H 1.089163 2.195915 3.414781 2.149583 0.000000 6 H 2.156531 3.425339 2.214294 1.082303 2.547111 7 H 3.376039 3.781347 1.100009 2.201185 4.317103 8 H 2.171973 1.094348 3.777418 3.374789 2.465898 9 O 2.864171 2.736451 1.595322 2.417699 3.796135 10 O 3.146670 2.852544 3.853547 3.669134 3.443754 11 S 2.726877 2.114871 2.771693 3.036484 3.445361 12 C 2.871360 2.495116 1.510018 2.513858 3.942641 13 C 2.508700 1.485341 2.496318 2.898761 3.443697 14 C 3.703007 2.476602 3.759037 4.224741 4.503267 15 H 4.084779 2.754856 4.622607 4.873276 4.691008 16 H 4.610463 3.478771 4.227104 4.927222 5.472469 17 C 4.172542 3.764656 2.493672 3.669674 5.227348 18 H 4.876799 4.236871 3.498363 4.580634 5.896959 19 H 4.811798 4.627951 2.768644 4.034382 5.858640 6 7 8 9 10 6 H 0.000000 7 H 2.510262 0.000000 8 H 4.308591 4.874263 0.000000 9 O 3.153774 2.104599 3.681181 0.000000 10 O 4.307502 4.612182 3.052201 2.704921 0.000000 11 S 3.896829 3.580886 2.680155 1.584198 1.441034 12 C 3.440739 2.224945 3.474373 2.360861 4.400923 13 C 3.965497 3.485161 2.190788 2.832855 3.899492 14 C 5.282535 4.662457 2.680393 3.953191 4.751514 15 H 5.926628 5.597292 2.506137 4.664748 4.889888 16 H 5.953291 4.963849 3.759376 4.499388 5.638428 17 C 4.448420 2.710725 4.662083 3.320787 5.596154 18 H 5.416915 3.790601 4.967294 4.173449 6.227981 19 H 4.613216 2.535618 5.598553 3.670575 6.203275 11 12 13 14 15 11 S 0.000000 12 C 3.081259 0.000000 13 C 2.713493 1.487301 0.000000 14 C 3.610570 2.487949 1.339458 0.000000 15 H 3.979930 3.486915 2.133631 1.079314 0.000000 16 H 4.389188 2.774710 2.136013 1.079489 1.799053 17 C 4.205543 1.335722 2.501673 2.983872 4.062833 18 H 4.817684 2.131183 2.794803 2.762402 3.788574 19 H 4.841145 2.133988 3.498794 4.063151 5.142371 16 17 18 19 16 H 0.000000 17 C 2.755762 0.000000 18 H 2.164092 1.082235 0.000000 19 H 3.783993 1.080783 1.803964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923333 0.9660015 0.8687460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6284143296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151121086672E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000792754 -0.003039172 0.001099852 2 6 0.013846642 -0.001636538 -0.021385796 3 6 0.020090772 0.010416944 -0.020568016 4 6 0.002855471 0.001600083 0.001428292 5 1 -0.001698360 0.000594789 0.001128815 6 1 -0.002071759 -0.000074408 0.000629839 7 1 0.000520690 0.000302236 -0.000400538 8 1 0.000692567 -0.000264509 -0.000904435 9 8 -0.019194272 -0.019882690 0.013616361 10 8 -0.001262828 -0.004219678 0.002693387 11 16 -0.013724906 0.015717036 0.020387628 12 6 -0.000012947 0.001143032 -0.001071517 13 6 0.000223943 0.000638622 -0.001122544 14 6 -0.000206881 0.000388362 0.001733926 15 1 0.000150096 0.000093240 -0.000154847 16 1 -0.000311230 -0.000048850 0.000601600 17 6 -0.000516785 -0.001308756 0.001778262 18 1 -0.000403180 -0.000354048 0.000667583 19 1 0.000230212 -0.000065694 -0.000157851 ------------------------------------------------------------------- Cartesian Forces: Max 0.021385796 RMS 0.007794041 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= -0.0014183538 Current lowest Hessian eigenvalue = 0.0001626063 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010718 at pt 19 Maximum DWI gradient std dev = 0.004576694 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 2.12194 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522801 -0.406980 1.750946 2 6 0 0.238172 0.819160 1.010468 3 6 0 -0.586402 -1.475402 -0.084085 4 6 0 0.096853 -1.577239 1.222008 5 1 0 1.148160 -0.349670 2.639865 6 1 0 0.327153 -2.551807 1.631164 7 1 0 -0.869081 -2.424124 -0.568455 8 1 0 0.611056 1.745352 1.461161 9 8 0 0.488537 -0.927693 -1.059949 10 8 0 2.702656 0.472058 -0.338197 11 16 0 1.313915 0.404732 -0.723891 12 6 0 -1.612669 -0.364811 -0.170435 13 6 0 -1.103288 0.921939 0.373451 14 6 0 -1.731733 2.091955 0.202170 15 1 0 -1.360122 3.029536 0.586667 16 1 0 -2.669239 2.195711 -0.323374 17 6 0 -2.785595 -0.519300 -0.789426 18 1 0 -3.498190 0.284483 -0.921106 19 1 0 -3.125016 -1.457301 -1.205377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460391 0.000000 3 C 2.395662 2.672636 0.000000 4 C 1.353039 2.409866 1.477527 0.000000 5 H 1.088364 2.202085 3.419924 2.149998 0.000000 6 H 2.157060 3.428790 2.221556 1.081771 2.557525 7 H 3.374289 3.773315 1.102087 2.203633 4.320410 8 H 2.173545 1.095444 3.767618 3.370640 2.463117 9 O 2.858923 2.720442 1.551705 2.404715 3.802346 10 O 3.144677 2.830735 3.830806 3.663887 3.458403 11 S 2.722050 2.082540 2.748719 3.032486 3.451297 12 C 2.872928 2.494380 1.514626 2.516216 3.939568 13 C 2.511511 1.488580 2.494745 2.899358 3.438407 14 C 3.704903 2.480701 3.757627 4.224545 4.494182 15 H 4.087859 2.760419 4.619850 4.873276 4.682535 16 H 4.611499 3.482393 4.227593 4.926929 5.461894 17 C 4.172720 3.764872 2.499617 3.670642 5.221421 18 H 4.877126 4.239960 3.503757 4.580751 5.888228 19 H 4.811402 4.626368 2.775281 4.035718 5.854295 6 7 8 9 10 6 H 0.000000 7 H 2.507111 0.000000 8 H 4.309881 4.867718 0.000000 9 O 3.147361 2.079423 3.676435 0.000000 10 O 4.320319 4.604150 3.038710 2.717085 0.000000 11 S 3.906546 3.576599 2.658143 1.602978 1.442877 12 C 3.433893 2.225334 3.472729 2.350135 4.398923 13 C 3.961680 3.483988 2.190913 2.830137 3.897954 14 C 5.276889 4.661866 2.682135 3.954847 4.751828 15 H 5.923619 5.596234 2.509862 4.667820 4.888991 16 H 5.944536 4.964223 3.761345 4.502193 5.641671 17 C 4.436163 2.711127 4.661655 3.310575 5.595293 18 H 5.402950 3.791191 4.969430 4.169250 6.231008 19 H 4.600150 2.535677 5.596931 3.655051 6.199693 11 12 13 14 15 11 S 0.000000 12 C 3.076264 0.000000 13 C 2.704539 1.486945 0.000000 14 C 3.602815 2.487712 1.339111 0.000000 15 H 3.969588 3.486916 2.133868 1.079348 0.000000 16 H 4.385605 2.774168 2.135477 1.079758 1.799229 17 C 4.202869 1.335205 2.501921 2.985388 4.064461 18 H 4.817645 2.130793 2.796030 2.765696 3.792101 19 H 4.837675 2.133502 3.498694 4.064436 5.143732 16 17 18 19 16 H 0.000000 17 C 2.757178 0.000000 18 H 2.167311 1.082219 0.000000 19 H 3.785520 1.080772 1.803851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964696 0.9693901 0.8698721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8736173040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195147156845E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589529 -0.001923387 0.000759041 2 6 0.013536795 -0.001968476 -0.020435887 3 6 0.016255615 0.008179167 -0.016532975 4 6 0.001891734 0.001346369 0.000861241 5 1 -0.001725771 0.000627848 0.001034582 6 1 -0.002032195 0.000004249 0.000580750 7 1 0.000368379 0.000237283 -0.000288979 8 1 0.000791000 -0.000239175 -0.001029997 9 8 -0.014107376 -0.017850264 0.009651796 10 8 -0.001732144 -0.004835022 0.002770875 11 16 -0.013992294 0.016384446 0.020047515 12 6 0.000310599 0.001028051 -0.001101497 13 6 0.000707678 0.000580039 -0.001577336 14 6 -0.000032814 0.000332001 0.002088823 15 1 0.000184173 0.000091902 -0.000166080 16 1 -0.000342171 -0.000067560 0.000727100 17 6 -0.000498421 -0.001457233 0.002040425 18 1 -0.000417020 -0.000388179 0.000709031 19 1 0.000244705 -0.000082061 -0.000138429 ------------------------------------------------------------------- Cartesian Forces: Max 0.020435887 RMS 0.006958837 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 = 0.000009797 at pt 29 Maximum DWI gradient std dev = 0.005448204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30291 NET REACTION COORDINATE UP TO THIS POINT = 2.42485 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523152 -0.408636 1.751379 2 6 0 0.252215 0.817030 0.989395 3 6 0 -0.571423 -1.468024 -0.099446 4 6 0 0.098310 -1.575675 1.222798 5 1 0 1.127346 -0.341663 2.653145 6 1 0 0.302598 -2.552527 1.638973 7 1 0 -0.865481 -2.421830 -0.571475 8 1 0 0.621544 1.742593 1.447527 9 8 0 0.479561 -0.940933 -1.053920 10 8 0 2.701080 0.467903 -0.335936 11 16 0 1.308300 0.411384 -0.716071 12 6 0 -1.612156 -0.363815 -0.171629 13 6 0 -1.102206 0.922530 0.371490 14 6 0 -1.731643 2.092246 0.204626 15 1 0 -1.357496 3.030691 0.584610 16 1 0 -2.673854 2.194763 -0.313328 17 6 0 -2.786097 -0.520942 -0.787086 18 1 0 -3.503565 0.279529 -0.912003 19 1 0 -3.121931 -1.458548 -1.206875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468429 0.000000 3 C 2.397070 2.661846 0.000000 4 C 1.349766 2.408984 1.486088 0.000000 5 H 1.087528 2.208277 3.425092 2.151184 0.000000 6 H 2.158135 3.431968 2.227590 1.081284 2.568399 7 H 3.372966 3.765073 1.104096 2.205512 4.323960 8 H 2.174809 1.096794 3.758239 3.366777 2.460381 9 O 2.855686 2.705043 1.514402 2.394096 3.810654 10 O 3.141429 2.806302 3.809595 3.657906 3.473707 11 S 2.716100 2.046577 2.728691 3.028480 3.457085 12 C 2.873935 2.493642 1.519083 2.517682 3.935061 13 C 2.513541 1.492446 2.493644 2.899482 3.431477 14 C 3.705530 2.485504 3.756873 4.223630 4.482518 15 H 4.089885 2.766823 4.617822 4.872911 4.671835 16 H 4.611024 3.486705 4.228708 4.925523 5.448168 17 C 4.172235 3.765288 2.504914 3.670408 5.213671 18 H 4.876641 4.243832 3.508796 4.579592 5.877201 19 H 4.810428 4.624578 2.780573 4.035714 5.848380 6 7 8 9 10 6 H 0.000000 7 H 2.503511 0.000000 8 H 4.311199 4.861074 0.000000 9 O 3.143283 2.057899 3.671337 0.000000 10 O 4.333126 4.596346 3.021596 2.726805 0.000000 11 S 3.916942 3.573980 2.631522 1.621638 1.444830 12 C 3.425641 2.225495 3.471028 2.342388 4.395765 13 C 3.956768 3.482811 2.191273 2.829537 3.895141 14 C 5.269668 4.661487 2.684129 3.958982 4.751813 15 H 5.919452 5.595409 2.514045 4.672617 4.887465 16 H 5.933591 4.964855 3.763604 4.508336 5.645570 17 C 4.421893 2.710836 4.661449 3.303349 5.593787 18 H 5.386548 3.791146 4.972371 4.168329 6.234177 19 H 4.585089 2.534406 5.595245 3.641712 6.194934 11 12 13 14 15 11 S 0.000000 12 C 3.070246 0.000000 13 C 2.693436 1.486509 0.000000 14 C 3.593638 2.487586 1.338756 0.000000 15 H 3.957146 3.487036 2.134229 1.079375 0.000000 16 H 4.381802 2.773734 2.134860 1.080069 1.799407 17 C 4.199804 1.334772 2.502279 2.987327 4.066515 18 H 4.817657 2.130605 2.797737 2.769931 3.796624 19 H 4.833682 2.132979 3.498580 4.066126 5.145475 16 17 18 19 16 H 0.000000 17 C 2.759003 0.000000 18 H 2.171395 1.082182 0.000000 19 H 3.787596 1.080793 1.803747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005964 0.9729906 0.8709930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1138868739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000379 -0.000001 0.000224 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232479464265E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237700 -0.000787871 0.000210407 2 6 0.012224927 -0.002057438 -0.018119206 3 6 0.011063638 0.005178021 -0.011397786 4 6 0.000722732 0.001140555 0.000497209 5 1 -0.001624674 0.000621886 0.000825436 6 1 -0.001827895 0.000105788 0.000517492 7 1 0.000194160 0.000140052 -0.000161769 8 1 0.000826429 -0.000190298 -0.001065173 9 8 -0.007633287 -0.014527733 0.004901534 10 8 -0.002198025 -0.005387399 0.002758512 11 16 -0.013375006 0.016266721 0.018175731 12 6 0.000654957 0.000832430 -0.001103784 13 6 0.001301564 0.000506356 -0.002041144 14 6 0.000185795 0.000224577 0.002435789 15 1 0.000215015 0.000078684 -0.000156158 16 1 -0.000351225 -0.000081676 0.000841717 17 6 -0.000454212 -0.001562238 0.002263305 18 1 -0.000396849 -0.000400296 0.000705990 19 1 0.000234256 -0.000100119 -0.000088103 ------------------------------------------------------------------- Cartesian Forces: Max 0.018175731 RMS 0.005782437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007794 at pt 33 Maximum DWI gradient std dev = 0.006714028 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 2.72738 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523034 -0.409228 1.751098 2 6 0 0.267468 0.814481 0.966844 3 6 0 -0.559643 -1.462845 -0.111871 4 6 0 0.098464 -1.573960 1.223439 5 1 0 1.104109 -0.332042 2.666141 6 1 0 0.276155 -2.552017 1.647897 7 1 0 -0.863568 -2.420589 -0.573341 8 1 0 0.634537 1.739977 1.430774 9 8 0 0.474845 -0.953930 -1.050968 10 8 0 2.698673 0.462140 -0.333127 11 16 0 1.301773 0.419498 -0.707588 12 6 0 -1.611042 -0.362885 -0.173137 13 6 0 -1.100046 0.923163 0.368419 14 6 0 -1.731212 2.092444 0.208179 15 1 0 -1.353724 3.031871 0.582458 16 1 0 -2.679736 2.193442 -0.299145 17 6 0 -2.786660 -0.523117 -0.783868 18 1 0 -3.509760 0.273374 -0.901008 19 1 0 -3.118480 -1.460439 -1.207644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475747 0.000000 3 C 2.398532 2.652161 0.000000 4 C 1.347326 2.408123 1.492818 0.000000 5 H 1.086697 2.214067 3.429889 2.152921 0.000000 6 H 2.159432 3.434707 2.231958 1.080894 2.578878 7 H 3.372129 3.757272 1.105711 2.206967 4.327588 8 H 2.175804 1.098414 3.750186 3.363413 2.457620 9 O 2.854925 2.691069 1.486965 2.387264 3.820945 10 O 3.136349 2.779357 3.790930 3.650985 3.488406 11 S 2.708941 2.007367 2.713479 3.025012 3.462071 12 C 2.873867 2.492900 1.522861 2.517845 3.928676 13 C 2.514250 1.496670 2.493141 2.898812 3.422479 14 C 3.704131 2.490680 3.757005 4.221491 4.467522 15 H 4.090122 2.773596 4.616831 4.871693 4.658175 16 H 4.608158 3.491458 4.230639 4.922396 5.430330 17 C 4.170503 3.765881 2.508839 3.668446 5.203571 18 H 4.874735 4.248426 3.512888 4.576593 5.863350 19 H 4.808307 4.622586 2.783589 4.033829 5.840355 6 7 8 9 10 6 H 0.000000 7 H 2.500028 0.000000 8 H 4.312400 4.855009 0.000000 9 O 3.142807 2.042196 3.666290 0.000000 10 O 4.344904 4.588833 3.000812 2.732391 0.000000 11 S 3.928117 3.573908 2.600281 1.639520 1.446848 12 C 3.416135 2.225540 3.469465 2.338984 4.390889 13 C 3.950679 3.481883 2.191932 2.831682 3.890370 14 C 5.260544 4.661657 2.686213 3.966426 4.751293 15 H 5.913668 5.595127 2.518296 4.679568 4.885052 16 H 5.920106 4.966179 3.765987 4.519135 5.650296 17 C 4.405763 2.709798 4.661633 3.300660 5.591313 18 H 5.367766 3.790401 4.976277 4.172031 6.237208 19 H 4.568282 2.531572 5.593662 3.632228 6.188728 11 12 13 14 15 11 S 0.000000 12 C 3.063047 0.000000 13 C 2.679591 1.486041 0.000000 14 C 3.582789 2.487666 1.338382 0.000000 15 H 3.942128 3.487335 2.134670 1.079400 0.000000 16 H 4.377913 2.773589 2.134168 1.080406 1.799582 17 C 4.196383 1.334445 2.502830 2.989864 4.069163 18 H 4.817636 2.130669 2.800070 2.775346 3.802429 19 H 4.829374 2.132416 3.498515 4.068420 5.147784 16 17 18 19 16 H 0.000000 17 C 2.761536 0.000000 18 H 2.176658 1.082125 0.000000 19 H 3.790609 1.080862 1.803672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045364 0.9768050 0.8721122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3368472832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262081975956E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207353 0.000172104 -0.000401353 2 6 0.009884600 -0.001748459 -0.014482542 3 6 0.006255442 0.002374598 -0.006765793 4 6 -0.000483873 0.001006034 0.000397530 5 1 -0.001379399 0.000567225 0.000533815 6 1 -0.001484668 0.000202708 0.000452180 7 1 0.000059303 0.000045048 -0.000060289 8 1 0.000757164 -0.000119442 -0.000955997 9 8 -0.001716778 -0.010845183 0.000969711 10 8 -0.002533836 -0.005809960 0.002663807 11 16 -0.011721867 0.015216484 0.014590745 12 6 0.000969499 0.000556075 -0.001113370 13 6 0.001822709 0.000422154 -0.002418797 14 6 0.000408612 0.000087858 0.002722047 15 1 0.000233326 0.000052268 -0.000114099 16 1 -0.000323477 -0.000084464 0.000915889 17 6 -0.000392160 -0.001595402 0.002419229 18 1 -0.000337296 -0.000381175 0.000648999 19 1 0.000190050 -0.000118470 -0.000001712 ------------------------------------------------------------------- Cartesian Forces: Max 0.015216484 RMS 0.004568192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005157 at pt 33 Maximum DWI gradient std dev = 0.007477137 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30207 NET REACTION COORDINATE UP TO THIS POINT = 3.02944 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522076 -0.408515 1.749773 2 6 0 0.282631 0.812091 0.944568 3 6 0 -0.551310 -1.460239 -0.121265 4 6 0 0.096645 -1.571919 1.224207 5 1 0 1.080189 -0.321134 2.677193 6 1 0 0.249327 -2.549726 1.658172 7 1 0 -0.862975 -2.420662 -0.574318 8 1 0 0.648760 1.738010 1.412664 9 8 0 0.475301 -0.966313 -1.051103 10 8 0 2.695234 0.454113 -0.329624 11 16 0 1.294617 0.429128 -0.699351 12 6 0 -1.609053 -0.362185 -0.175195 13 6 0 -1.096543 0.923816 0.363906 14 6 0 -1.730300 2.092491 0.213257 15 1 0 -1.348583 3.032814 0.581023 16 1 0 -2.686781 2.191922 -0.279938 17 6 0 -2.787281 -0.525977 -0.779434 18 1 0 -3.516383 0.266106 -0.888226 19 1 0 -3.115234 -1.463305 -1.206493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481745 0.000000 3 C 2.399805 2.644795 0.000000 4 C 1.345631 2.407550 1.497536 0.000000 5 H 1.085925 2.218623 3.433761 2.154760 0.000000 6 H 2.160456 3.436882 2.234815 1.080622 2.587539 7 H 3.371721 3.751016 1.106709 2.208150 4.330845 8 H 2.176524 1.100222 3.744582 3.360949 2.454636 9 O 2.856263 2.680028 1.470541 2.384780 3.831754 10 O 3.128999 2.751793 3.774679 3.643057 3.500047 11 S 2.701235 1.968056 2.703948 3.023145 3.465534 12 C 2.872170 2.492241 1.525598 2.516185 3.920437 13 C 2.513097 1.500590 2.493268 2.896982 3.411650 14 C 3.699879 2.495221 3.758165 4.217540 4.449203 15 H 4.087552 2.779322 4.616966 4.868874 4.641318 16 H 4.602039 3.495820 4.233638 4.916952 5.408340 17 C 4.166837 3.766559 2.511095 3.664096 5.191103 18 H 4.870658 4.253204 3.515701 4.571070 5.846840 19 H 4.804386 4.620604 2.784140 4.029425 5.830021 6 7 8 9 10 6 H 0.000000 7 H 2.497575 0.000000 8 H 4.313293 4.850565 0.000000 9 O 3.146178 2.033086 3.662458 0.000000 10 O 4.353946 4.580945 2.978592 2.732443 0.000000 11 S 3.940066 3.576609 2.567277 1.655978 1.448810 12 C 3.405899 2.225591 3.468405 2.340239 4.383729 13 C 3.943600 3.481429 2.192918 2.836465 3.883192 14 C 5.249464 4.662732 2.687780 3.977381 4.750195 15 H 5.905787 5.595626 2.521413 4.688647 4.881745 16 H 5.904255 4.968788 3.767861 4.535186 5.655841 17 C 4.388447 2.708294 4.662328 3.303353 5.587564 18 H 5.347300 3.789173 4.980865 4.180781 6.239517 19 H 4.550482 2.527617 5.592500 3.628097 6.181176 11 12 13 14 15 11 S 0.000000 12 C 3.054867 0.000000 13 C 2.663246 1.485630 0.000000 14 C 3.570679 2.488178 1.337962 0.000000 15 H 3.924926 3.487941 2.135073 1.079430 0.000000 16 H 4.374344 2.774155 2.133422 1.080733 1.799758 17 C 4.192914 1.334224 2.503542 2.993161 4.072553 18 H 4.817465 2.130979 2.802864 2.781913 3.809558 19 H 4.825482 2.131812 3.498516 4.071537 5.150860 16 17 18 19 16 H 0.000000 17 C 2.765243 0.000000 18 H 2.183351 1.082045 0.000000 19 H 3.795097 1.080980 1.803629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079661 0.9807472 0.8732528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5331952807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284565677131E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642091 0.000788790 -0.000821562 2 6 0.006840054 -0.001020674 -0.010007500 3 6 0.003325757 0.000641816 -0.003888182 4 6 -0.001448285 0.000954457 0.000429596 5 1 -0.001026069 0.000461759 0.000252548 6 1 -0.001096796 0.000257183 0.000378041 7 1 0.000018170 -0.000013037 -0.000026248 8 1 0.000570813 -0.000040071 -0.000699130 9 8 0.001959902 -0.007677021 -0.000862940 10 8 -0.002617109 -0.006016345 0.002454492 11 16 -0.009142910 0.013155374 0.009653826 12 6 0.001209658 0.000258192 -0.001190199 13 6 0.001982061 0.000336053 -0.002549088 14 6 0.000540029 -0.000019181 0.002859462 15 1 0.000224445 0.000016920 -0.000031778 16 1 -0.000249604 -0.000066948 0.000906189 17 6 -0.000314217 -0.001551591 0.002480806 18 1 -0.000249843 -0.000330693 0.000553914 19 1 0.000116034 -0.000134984 0.000107754 ------------------------------------------------------------------- Cartesian Forces: Max 0.013155374 RMS 0.003447737 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 = 0.000003180 at pt 33 Maximum DWI gradient std dev = 0.007828988 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30198 NET REACTION COORDINATE UP TO THIS POINT = 3.33142 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519855 -0.406408 1.747459 2 6 0 0.295732 0.810879 0.925156 3 6 0 -0.544861 -1.459535 -0.129011 4 6 0 0.092353 -1.569265 1.225241 5 1 0 1.057832 -0.309895 2.685066 6 1 0 0.223119 -2.545423 1.669511 7 1 0 -0.862019 -2.421740 -0.575648 8 1 0 0.661542 1.737369 1.396511 9 8 0 0.480626 -0.978036 -1.052925 10 8 0 2.690694 0.442984 -0.325363 11 16 0 1.287445 0.440005 -0.692852 12 6 0 -1.605839 -0.361854 -0.178303 13 6 0 -1.091972 0.924470 0.357901 14 6 0 -1.728968 2.092442 0.220292 15 1 0 -1.342331 3.033116 0.582109 16 1 0 -2.694383 2.190866 -0.255960 17 6 0 -2.787960 -0.529736 -0.773363 18 1 0 -3.522915 0.257930 -0.873618 19 1 0 -3.113126 -1.467593 -1.201743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486001 0.000000 3 C 2.400799 2.640576 0.000000 4 C 1.344510 2.407592 1.500694 0.000000 5 H 1.085284 2.221309 3.436470 2.156213 0.000000 6 H 2.160906 3.438619 2.236878 1.080444 2.593393 7 H 3.371641 3.747348 1.107208 2.209240 4.333356 8 H 2.176928 1.101988 3.742034 3.359634 2.451266 9 O 2.858399 2.673426 1.461876 2.385446 3.840854 10 O 3.119390 2.726717 3.758583 3.633854 3.506529 11 S 2.694573 1.933647 2.698798 3.023986 3.467766 12 C 2.868644 2.491766 1.527419 2.512297 3.911103 13 C 2.509999 1.503464 2.493972 2.893721 3.400149 14 C 3.692383 2.497729 3.760408 4.211322 4.428610 15 H 4.081189 2.781955 4.617961 4.863523 4.621572 16 H 4.592477 3.498598 4.238159 4.909017 5.383545 17 C 4.160696 3.767144 2.512213 3.656671 5.176792 18 H 4.863679 4.257159 3.517518 4.562238 5.828370 19 H 4.798172 4.619031 2.783308 4.021900 5.817597 6 7 8 9 10 6 H 0.000000 7 H 2.496710 0.000000 8 H 4.313821 4.848591 0.000000 9 O 3.151931 2.028489 3.661406 0.000000 10 O 4.358787 4.570673 2.959348 2.726361 0.000000 11 S 3.953015 3.580993 2.537783 1.670763 1.450574 12 C 3.395213 2.225821 3.468111 2.344777 4.373738 13 C 3.935726 3.481596 2.194157 2.843066 3.873918 14 C 5.236475 4.665079 2.687770 3.991393 4.748880 15 H 5.895182 5.597013 2.521452 4.699558 4.878277 16 H 5.886569 4.973519 3.768097 4.556070 5.662064 17 C 4.370037 2.707032 4.663388 3.311010 5.582342 18 H 5.325322 3.788111 4.985168 4.193817 6.240494 19 H 4.531704 2.523861 5.592032 3.629995 6.172736 11 12 13 14 15 11 S 0.000000 12 C 3.046117 0.000000 13 C 2.645829 1.485330 0.000000 14 C 3.558529 2.489500 1.337482 0.000000 15 H 3.907105 3.489053 2.135260 1.079475 0.000000 16 H 4.371652 2.776210 2.132676 1.080985 1.799942 17 C 4.189965 1.334051 2.504166 2.997438 4.076894 18 H 4.817197 2.131378 2.805423 2.789322 3.817819 19 H 4.823165 2.131197 3.498502 4.075773 5.155019 16 17 18 19 16 H 0.000000 17 C 2.770945 0.000000 18 H 2.191850 1.081955 0.000000 19 H 3.801865 1.081119 1.803614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105601 0.9846795 0.8744570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7049912847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300971810403E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966586 0.001028201 -0.000851217 2 6 0.003809188 -0.000144382 -0.005690346 3 6 0.002103800 -0.000002289 -0.002519130 4 6 -0.001911735 0.000948831 0.000392783 5 1 -0.000664046 0.000323077 0.000072505 6 1 -0.000761202 0.000259634 0.000278268 7 1 0.000054120 -0.000028814 -0.000051081 8 1 0.000325404 0.000023506 -0.000389537 9 8 0.003462183 -0.005133520 -0.000944125 10 8 -0.002404818 -0.005918526 0.002063381 11 16 -0.006103736 0.010266013 0.004550587 12 6 0.001315518 0.000050597 -0.001336977 13 6 0.001610903 0.000280580 -0.002289697 14 6 0.000459623 -0.000042556 0.002768309 15 1 0.000176020 -0.000016677 0.000084920 16 1 -0.000144336 -0.000026474 0.000779855 17 6 -0.000234348 -0.001455518 0.002420780 18 1 -0.000162007 -0.000266016 0.000454904 19 1 0.000036054 -0.000145666 0.000205816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266013 RMS 0.002451949 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 = 0.000002012 at pt 33 Maximum DWI gradient std dev = 0.009029920 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 = 0.30170 NET REACTION COORDINATE UP TO THIS POINT = 3.63313 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515952 -0.402983 1.744839 2 6 0 0.304870 0.811750 0.910875 3 6 0 -0.538475 -1.459530 -0.136544 4 6 0 0.085706 -1.565688 1.226326 5 1 0 1.038457 -0.299690 2.689929 6 1 0 0.198055 -2.539359 1.680663 7 1 0 -0.858611 -2.423021 -0.578908 8 1 0 0.670063 1.738578 1.385251 9 8 0 0.490203 -0.988598 -1.054746 10 8 0 2.685318 0.427988 -0.320614 11 16 0 1.281179 0.451330 -0.689564 12 6 0 -1.601194 -0.361800 -0.183109 13 6 0 -1.087439 0.925218 0.351013 14 6 0 -1.727858 2.092536 0.229492 15 1 0 -1.336422 3.032354 0.588602 16 1 0 -2.701508 2.191443 -0.229775 17 6 0 -2.788782 -0.534681 -0.765292 18 1 0 -3.529160 0.248872 -0.856741 19 1 0 -3.113002 -1.473791 -1.191951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488499 0.000000 3 C 2.401606 2.639513 0.000000 4 C 1.343819 2.408268 1.502760 0.000000 5 H 1.084839 2.222270 3.438153 2.156993 0.000000 6 H 2.160851 3.440046 2.238470 1.080314 2.596345 7 H 3.371910 3.746583 1.107469 2.210345 4.335055 8 H 2.177002 1.103362 3.742234 3.359301 2.447945 9 O 2.860295 2.671940 1.457069 2.387455 3.846786 10 O 3.108497 2.707465 3.740247 3.622948 3.507853 11 S 2.691049 1.909054 2.695989 3.027896 3.470435 12 C 2.863737 2.491405 1.528578 2.506289 3.902046 13 C 2.505540 1.504940 2.495215 2.889127 3.389744 14 C 3.682198 2.497335 3.763747 4.203011 4.407834 15 H 4.070592 2.780069 4.619478 4.855011 4.599799 16 H 4.580633 3.498992 4.244645 4.899472 5.358895 17 C 4.152033 3.767373 2.512878 3.645848 5.161544 18 H 4.853460 4.259235 3.518738 4.549621 5.808865 19 H 4.789642 4.618162 2.782494 4.011015 5.803629 6 7 8 9 10 6 H 0.000000 7 H 2.497146 0.000000 8 H 4.314024 4.849090 0.000000 9 O 3.157954 2.025658 3.663799 0.000000 10 O 4.358524 4.555700 2.947689 2.713705 0.000000 11 S 3.966781 3.585086 2.517008 1.682971 1.451990 12 C 3.384185 2.226369 3.468422 2.350865 4.360832 13 C 3.927309 3.482502 2.195453 2.850930 3.864197 14 C 5.222020 4.668979 2.685347 4.007799 4.748627 15 H 5.881429 5.599331 2.516841 4.712240 4.876862 16 H 5.868366 4.981109 3.765751 4.580421 5.668855 17 C 4.350015 2.706683 4.664349 3.322885 5.575863 18 H 5.301394 3.787881 4.987908 4.210204 6.240132 19 H 4.511146 2.521733 5.592214 3.638313 6.164130 11 12 13 14 15 11 S 0.000000 12 C 3.037392 0.000000 13 C 2.630157 1.485142 0.000000 14 C 3.548595 2.491997 1.336988 0.000000 15 H 3.891945 3.490835 2.135056 1.079556 0.000000 16 H 4.370492 2.780633 2.132102 1.081065 1.800092 17 C 4.188381 1.333863 2.504398 3.002903 4.082416 18 H 4.817500 2.131608 2.806798 2.797086 3.826864 19 H 4.823620 2.130692 3.498412 4.081399 5.160616 16 17 18 19 16 H 0.000000 17 C 2.779595 0.000000 18 H 2.202652 1.081886 0.000000 19 H 3.811700 1.081242 1.803642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121120 0.9882470 0.8756550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8496097661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312584548092E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128648 0.000994966 -0.000562121 2 6 0.001603319 0.000449076 -0.002668731 3 6 0.001620800 -0.000009896 -0.001822118 4 6 -0.001810836 0.000916930 0.000232868 5 1 -0.000398325 0.000196600 0.000013127 6 1 -0.000504183 0.000222055 0.000165329 7 1 0.000099955 -0.000015991 -0.000084194 8 1 0.000126757 0.000051948 -0.000166302 9 8 0.003670243 -0.003051750 -0.000451293 10 8 -0.001928476 -0.005439566 0.001486630 11 16 -0.003312676 0.007085725 0.000933941 12 6 0.001194655 0.000005992 -0.001423910 13 6 0.000896059 0.000298330 -0.001697844 14 6 0.000135285 -0.000004442 0.002446304 15 1 0.000092133 -0.000036224 0.000198775 16 1 -0.000060952 0.000017616 0.000558471 17 6 -0.000179707 -0.001325580 0.002214980 18 1 -0.000100722 -0.000212609 0.000372983 19 1 -0.000014680 -0.000143180 0.000253105 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085725 RMS 0.001697877 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 = 0.000000947 at pt 33 Maximum DWI gradient std dev = 0.009973835 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 = 0.30116 NET REACTION COORDINATE UP TO THIS POINT = 3.93428 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510267 -0.398510 1.742848 2 6 0 0.309564 0.814594 0.901734 3 6 0 -0.531495 -1.458944 -0.144297 4 6 0 0.077957 -1.561169 1.226947 5 1 0 1.021488 -0.291125 2.693347 6 1 0 0.175579 -2.532357 1.689642 7 1 0 -0.852124 -2.423421 -0.584620 8 1 0 0.673720 1.741470 1.378639 9 8 0 0.502800 -0.996776 -1.055797 10 8 0 2.680075 0.409510 -0.316188 11 16 0 1.276852 0.461637 -0.689513 12 6 0 -1.595667 -0.361577 -0.189602 13 6 0 -1.084413 0.926364 0.344467 14 6 0 -1.728335 2.092968 0.240360 15 1 0 -1.333721 3.030511 0.602334 16 1 0 -2.707705 2.194035 -0.205840 17 6 0 -2.789939 -0.540873 -0.755473 18 1 0 -3.535607 0.238652 -0.837566 19 1 0 -3.114599 -1.481955 -1.177648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489757 0.000000 3 C 2.402313 2.640177 0.000000 4 C 1.343437 2.409077 1.504059 0.000000 5 H 1.084586 2.222460 3.439154 2.157218 0.000000 6 H 2.160591 3.441051 2.239532 1.080196 2.597327 7 H 3.372460 3.747467 1.107656 2.211403 4.336148 8 H 2.176896 1.104150 3.743599 3.359370 2.445576 9 O 2.861886 2.674010 1.454029 2.389550 3.850073 10 O 3.098482 2.695691 3.719523 3.610521 3.507007 11 S 2.691447 1.895334 2.693699 3.033466 3.474998 12 C 2.858442 2.490842 1.529291 2.499330 3.894337 13 C 2.500753 1.505393 2.496859 2.884041 3.381470 14 C 3.671004 2.494932 3.767820 4.193896 4.388915 15 H 4.057000 2.774944 4.621281 4.844223 4.577403 16 H 4.568809 3.497640 4.252521 4.890229 5.337433 17 C 4.141647 3.767033 2.513356 3.632605 5.146233 18 H 4.840827 4.259367 3.519537 4.534248 5.789225 19 H 4.779414 4.617667 2.782223 3.997594 5.788773 6 7 8 9 10 6 H 0.000000 7 H 2.498061 0.000000 8 H 4.313985 4.850660 0.000000 9 O 3.162676 2.023152 3.667926 0.000000 10 O 4.353210 4.535855 2.944828 2.695401 0.000000 11 S 3.979596 3.587074 2.505792 1.691239 1.452971 12 C 3.373598 2.227128 3.468762 2.357400 4.346558 13 C 3.919162 3.483996 2.196575 2.859800 3.856808 14 C 5.207585 4.673982 2.681250 4.025482 4.751616 15 H 5.865640 5.602337 2.508804 4.726653 4.880971 16 H 5.851919 4.990747 3.761572 4.605545 5.676695 17 C 4.328844 2.707084 4.664811 3.337690 5.569313 18 H 5.276189 3.788363 4.988833 4.228787 6.239849 19 H 4.488871 2.521277 5.592533 3.651825 6.156134 11 12 13 14 15 11 S 0.000000 12 C 3.029679 0.000000 13 C 2.619285 1.485060 0.000000 14 C 3.543593 2.495448 1.336577 0.000000 15 H 3.883693 3.493142 2.134498 1.079691 0.000000 16 H 4.371708 2.787121 2.131878 1.080960 1.800186 17 C 4.189053 1.333657 2.504291 3.009287 4.088887 18 H 4.819896 2.131548 2.806867 2.804753 3.836156 19 H 4.827076 2.130407 3.498355 4.088098 5.167418 16 17 18 19 16 H 0.000000 17 C 2.790803 0.000000 18 H 2.215405 1.081859 0.000000 19 H 3.823986 1.081328 1.803716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130113 0.9908833 0.8765753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9574942359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000443 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320903838647E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122832 0.000870475 -0.000257952 2 6 0.000499401 0.000614101 -0.001255221 3 6 0.001280653 0.000186838 -0.001361756 4 6 -0.001361547 0.000824041 0.000031064 5 1 -0.000262525 0.000123259 0.000014181 6 1 -0.000316055 0.000164119 0.000075655 7 1 0.000110256 0.000006266 -0.000091210 8 1 0.000029799 0.000054090 -0.000075051 9 8 0.003143983 -0.001544825 -0.000155241 10 8 -0.001292228 -0.004627251 0.000889638 11 16 -0.001272924 0.004357076 -0.000455515 12 6 0.000856548 0.000074158 -0.001300494 13 6 0.000275454 0.000363941 -0.001093437 14 6 -0.000283555 0.000011285 0.002006693 15 1 0.000001783 -0.000043689 0.000247489 16 1 -0.000045377 0.000032671 0.000345267 17 6 -0.000150011 -0.001159509 0.001890773 18 1 -0.000070006 -0.000181826 0.000305402 19 1 -0.000020816 -0.000125220 0.000239717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627251 RMS 0.001190983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010269564 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 = 0.30158 NET REACTION COORDINATE UP TO THIS POINT = 4.23587 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503068 -0.393097 1.741629 2 6 0 0.311214 0.818676 0.895248 3 6 0 -0.524247 -1.457041 -0.152249 4 6 0 0.070621 -1.555856 1.226619 5 1 0 1.004606 -0.283063 2.696807 6 1 0 0.156877 -2.525066 1.695434 7 1 0 -0.843862 -2.422314 -0.591994 8 1 0 0.674340 1.745595 1.373699 9 8 0 0.516327 -1.002010 -1.056591 10 8 0 2.676244 0.388671 -0.312673 11 16 0 1.275077 0.469954 -0.690952 12 6 0 -1.590307 -0.360756 -0.196868 13 6 0 -1.083382 0.928242 0.338791 14 6 0 -1.731752 2.093495 0.252232 15 1 0 -1.336525 3.028076 0.621605 16 1 0 -2.714608 2.196951 -0.185318 17 6 0 -2.791618 -0.548159 -0.744467 18 1 0 -3.543144 0.226714 -0.816567 19 1 0 -3.116567 -1.491768 -1.160880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490491 0.000000 3 C 2.402942 2.640858 0.000000 4 C 1.343226 2.409584 1.504961 0.000000 5 H 1.084441 2.222665 3.439874 2.157263 0.000000 6 H 2.160387 3.441617 2.240210 1.080090 2.597685 7 H 3.373090 3.748346 1.107827 2.212324 4.336984 8 H 2.176858 1.104516 3.744597 3.359419 2.444411 9 O 2.863737 2.677058 1.451786 2.391328 3.852700 10 O 3.090957 2.690231 3.698044 3.597205 3.507502 11 S 2.694125 1.888563 2.690925 3.038372 3.480963 12 C 2.853251 2.489891 1.529809 2.492642 3.887540 13 C 2.496140 1.505505 2.498665 2.879358 3.374492 14 C 3.660036 2.492457 3.771999 4.185181 4.371685 15 H 4.042645 2.769724 4.623302 4.833067 4.555326 16 H 4.557951 3.496121 4.260332 4.882072 5.318803 17 C 4.130337 3.766228 2.513516 3.618431 5.130689 18 H 4.827045 4.258732 3.519955 4.517904 5.769376 19 H 4.767956 4.616871 2.781846 3.982766 5.772936 6 7 8 9 10 6 H 0.000000 7 H 2.498872 0.000000 8 H 4.313911 4.851840 0.000000 9 O 3.165840 2.020700 3.671595 0.000000 10 O 4.343911 4.513403 2.948341 2.674443 0.000000 11 S 3.989405 3.586769 2.500186 1.695898 1.453606 12 C 3.364179 2.227853 3.468720 2.363946 4.333418 13 C 3.912040 3.485679 2.197427 2.869152 3.853612 14 C 5.194310 4.679059 2.677312 4.043393 4.759829 15 H 5.849849 5.605558 2.500795 4.742467 4.893020 16 H 5.837816 5.000268 3.757555 4.629407 5.687475 17 C 4.307541 2.707298 4.664848 3.353492 5.564317 18 H 5.250961 3.788654 4.989131 4.248138 6.241868 19 H 4.465610 2.520860 5.592458 3.667242 6.149160 11 12 13 14 15 11 S 0.000000 12 C 3.024008 0.000000 13 C 2.613949 1.485065 0.000000 14 C 3.544927 2.499008 1.336297 0.000000 15 H 3.884232 3.495494 2.133862 1.079853 0.000000 16 H 4.376731 2.793930 2.131950 1.080814 1.800280 17 C 4.192545 1.333467 2.504253 3.015802 4.095474 18 H 4.825992 2.131365 2.806675 2.812178 3.845144 19 H 4.832777 2.130253 3.498472 4.094962 5.174437 16 17 18 19 16 H 0.000000 17 C 2.802536 0.000000 18 H 2.228628 1.081858 0.000000 19 H 3.836657 1.081383 1.803801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142672 0.9922460 0.8768977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0273917856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326961388176E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980355 0.000757003 -0.000117188 2 6 0.000087989 0.000577135 -0.000745725 3 6 0.000925157 0.000316703 -0.001008107 4 6 -0.000867212 0.000702622 -0.000130262 5 1 -0.000199205 0.000091259 0.000013123 6 1 -0.000184904 0.000113003 0.000021843 7 1 0.000089443 0.000021071 -0.000076246 8 1 -0.000002012 0.000050927 -0.000051815 9 8 0.002236902 -0.000620024 -0.000147610 10 8 -0.000658095 -0.003662411 0.000474394 11 16 0.000076661 0.002410375 -0.000490275 12 6 0.000460595 0.000133682 -0.001003151 13 6 -0.000063742 0.000405400 -0.000693184 14 6 -0.000612797 -0.000045531 0.001563034 15 1 -0.000064366 -0.000048783 0.000217126 16 1 -0.000063562 0.000012957 0.000218595 17 6 -0.000124511 -0.000953918 0.001520088 18 1 -0.000049029 -0.000160967 0.000240792 19 1 -0.000006956 -0.000100503 0.000194568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662411 RMS 0.000832610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012479813 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 = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 4.53788 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494958 -0.386576 1.740547 2 6 0 0.311278 0.823734 0.889247 3 6 0 -0.517442 -1.453864 -0.160257 4 6 0 0.064576 -1.549758 1.225071 5 1 0 0.986848 -0.274204 2.700328 6 1 0 0.142413 -2.517481 1.698215 7 1 0 -0.835484 -2.419870 -0.599921 8 1 0 0.673377 1.750985 1.368197 9 8 0 0.528469 -1.004274 -1.058146 10 8 0 2.674850 0.366461 -0.309724 11 16 0 1.276327 0.475999 -0.692284 12 6 0 -1.585992 -0.359368 -0.203818 13 6 0 -1.084023 0.930857 0.333703 14 6 0 -1.738882 2.093464 0.264709 15 1 0 -1.345504 3.025457 0.642828 16 1 0 -2.724626 2.197628 -0.165888 17 6 0 -2.793969 -0.556271 -0.732722 18 1 0 -3.552043 0.213064 -0.794701 19 1 0 -3.118164 -1.502822 -1.143121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491074 0.000000 3 C 2.403562 2.641153 0.000000 4 C 1.343106 2.409793 1.505681 0.000000 5 H 1.084326 2.223034 3.440557 2.157314 0.000000 6 H 2.160286 3.441899 2.240671 1.080006 2.597998 7 H 3.373744 3.748820 1.107981 2.213097 4.337789 8 H 2.177073 1.104674 3.745034 3.359468 2.444224 9 O 2.866244 2.679762 1.449920 2.392871 3.856065 10 O 3.085872 2.689444 3.677860 3.583437 3.510017 11 S 2.696894 1.885067 2.687942 3.041098 3.486605 12 C 2.848096 2.488806 1.530235 2.486590 3.880828 13 C 2.491590 1.505646 2.500382 2.875286 3.367729 14 C 3.649484 2.491067 3.775718 4.177059 4.355192 15 H 4.029176 2.766447 4.625468 4.822855 4.534418 16 H 4.547343 3.495369 4.266743 4.874148 5.300962 17 C 4.118603 3.765336 2.513159 3.604338 5.114682 18 H 4.813030 4.258385 3.519939 4.501883 5.749277 19 H 4.755648 4.615674 2.780678 3.967414 5.756103 6 7 8 9 10 6 H 0.000000 7 H 2.499448 0.000000 8 H 4.314005 4.852441 0.000000 9 O 3.168022 2.018477 3.674180 0.000000 10 O 4.331534 4.491136 2.956049 2.654431 0.000000 11 S 3.995143 3.585294 2.496942 1.698339 1.454035 12 C 3.355976 2.228414 3.468367 2.369964 4.323520 13 C 3.906031 3.487234 2.198009 2.877866 3.855084 14 C 5.182183 4.683363 2.674691 4.060394 4.774258 15 H 5.835401 5.608577 2.495260 4.758552 4.913335 16 H 5.824694 5.007847 3.754908 4.650906 5.703351 17 C 4.286974 2.706715 4.664738 3.368264 5.562226 18 H 5.226807 3.788135 4.989740 4.266367 6.247634 19 H 4.442306 2.519260 5.591937 3.681535 6.143922 11 12 13 14 15 11 S 0.000000 12 C 3.021474 0.000000 13 C 2.613579 1.485121 0.000000 14 C 3.552958 2.501854 1.336134 0.000000 15 H 3.893104 3.497382 2.133372 1.079969 0.000000 16 H 4.387337 2.799313 2.132106 1.080720 1.800361 17 C 4.199348 1.333311 2.504541 3.021451 4.101093 18 H 4.836608 2.131237 2.807070 2.818831 3.852903 19 H 4.840509 2.130100 3.498790 4.100935 5.180468 16 17 18 19 16 H 0.000000 17 C 2.812484 0.000000 18 H 2.240205 1.081846 0.000000 19 H 3.847491 1.081429 1.803860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168240 0.9921932 0.8763783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617322604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000585 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331331790839E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738417 0.000651506 -0.000108077 2 6 -0.000032600 0.000499707 -0.000556139 3 6 0.000582798 0.000328396 -0.000708753 4 6 -0.000476436 0.000584475 -0.000208271 5 1 -0.000149374 0.000073434 -0.000001007 6 1 -0.000098083 0.000077529 -0.000002969 7 1 0.000060618 0.000023727 -0.000054562 8 1 -0.000011031 0.000047122 -0.000047105 9 8 0.001295779 -0.000079531 -0.000257092 10 8 -0.000189083 -0.002724175 0.000323778 11 16 0.000888907 0.001161196 -0.000197697 12 6 0.000131576 0.000127265 -0.000673469 13 6 -0.000207733 0.000388624 -0.000461548 14 6 -0.000758383 -0.000157264 0.001160585 15 1 -0.000092792 -0.000048319 0.000154094 16 1 -0.000075010 -0.000019270 0.000156870 17 6 -0.000105420 -0.000725302 0.001157696 18 1 -0.000027557 -0.000135122 0.000177242 19 1 0.000002241 -0.000073995 0.000146425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724175 RMS 0.000585053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017209042 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 4.83971 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487209 -0.378900 1.738776 2 6 0 0.310625 0.829690 0.882607 3 6 0 -0.511812 -1.449877 -0.167857 4 6 0 0.060361 -1.542906 1.222382 5 1 0 0.969994 -0.264068 2.702752 6 1 0 0.132525 -2.509437 1.698723 7 1 0 -0.827979 -2.416702 -0.607367 8 1 0 0.671413 1.757768 1.361082 9 8 0 0.537201 -1.003408 -1.061257 10 8 0 2.676122 0.343938 -0.305922 11 16 0 1.280800 0.479742 -0.692970 12 6 0 -1.583380 -0.357875 -0.209585 13 6 0 -1.085933 0.933760 0.328949 14 6 0 -1.749532 2.092201 0.277251 15 1 0 -1.359800 3.022686 0.662900 16 1 0 -2.738691 2.194396 -0.145858 17 6 0 -2.797168 -0.564672 -0.720805 18 1 0 -3.561790 0.198798 -0.773476 19 1 0 -3.119800 -1.514329 -1.125316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491608 0.000000 3 C 2.404222 2.641268 0.000000 4 C 1.343046 2.409832 1.506254 0.000000 5 H 1.084213 2.223511 3.441263 2.157395 0.000000 6 H 2.160230 3.442024 2.240973 1.079949 2.598290 7 H 3.374425 3.749067 1.108099 2.213741 4.338598 8 H 2.177598 1.104734 3.745218 3.359624 2.444800 9 O 2.869267 2.681454 1.448422 2.394461 3.860272 10 O 3.081334 2.691493 3.660567 3.569047 3.511789 11 S 2.698228 1.883121 2.685634 3.041241 3.490097 12 C 2.843218 2.488061 1.530512 2.481272 3.874303 13 C 2.487059 1.505902 2.501631 2.871600 3.361037 14 C 3.639423 2.490911 3.778410 4.169291 4.339456 15 H 4.017429 2.765470 4.627425 4.813991 4.515716 16 H 4.536532 3.495495 4.270854 4.865614 5.283272 17 C 4.107454 3.764777 2.512407 3.591433 5.099276 18 H 4.799952 4.258665 3.519555 4.487422 5.730225 19 H 4.743705 4.614541 2.778935 3.952964 5.739658 6 7 8 9 10 6 H 0.000000 7 H 2.499844 0.000000 8 H 4.314329 4.852749 0.000000 9 O 3.170075 2.016714 3.675573 0.000000 10 O 4.316275 4.471099 2.965920 2.638343 0.000000 11 S 3.996738 3.583806 2.494761 1.699503 1.454363 12 C 3.348908 2.228818 3.468001 2.374641 4.318006 13 C 3.900837 3.488384 2.198307 2.884416 3.860571 14 C 5.170860 4.686365 2.673483 4.074745 4.794051 15 H 5.822744 5.611004 2.492650 4.772920 4.939937 16 H 5.811403 5.012588 3.753708 4.668551 5.724510 17 C 4.268411 2.705659 4.664658 3.380297 5.563686 18 H 5.205215 3.787104 4.990665 4.281336 6.257093 19 H 4.420753 2.516940 5.591251 3.693074 6.141439 11 12 13 14 15 11 S 0.000000 12 C 3.023043 0.000000 13 C 2.617608 1.485192 0.000000 14 C 3.567108 2.503495 1.336047 0.000000 15 H 3.908672 3.498488 2.133105 1.080009 0.000000 16 H 4.404052 2.802301 2.132194 1.080694 1.800415 17 C 4.209679 1.333189 2.505116 3.025331 4.104851 18 H 4.851400 2.131188 2.808092 2.823700 3.858275 19 H 4.850620 2.129914 3.499235 4.105105 5.184576 16 17 18 19 16 H 0.000000 17 C 2.818943 0.000000 18 H 2.248068 1.081807 0.000000 19 H 3.854766 1.081467 1.803871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212480 0.9907585 0.8749792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0679179253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334468436350E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454757 0.000538982 -0.000147523 2 6 -0.000053271 0.000411677 -0.000463922 3 6 0.000318968 0.000277136 -0.000463277 4 6 -0.000204303 0.000472398 -0.000211437 5 1 -0.000096562 0.000058921 -0.000015595 6 1 -0.000043618 0.000053727 -0.000009770 7 1 0.000038262 0.000019557 -0.000035099 8 1 -0.000012911 0.000041035 -0.000045704 9 8 0.000577070 0.000215262 -0.000349547 10 8 0.000031813 -0.001940997 0.000384273 11 16 0.001214475 0.000447999 -0.000024625 12 6 -0.000074908 0.000077109 -0.000402984 13 6 -0.000254838 0.000328480 -0.000315418 14 6 -0.000719654 -0.000254417 0.000817665 15 1 -0.000089958 -0.000041924 0.000097728 16 1 -0.000064932 -0.000042195 0.000119950 17 6 -0.000101364 -0.000511443 0.000837835 18 1 -0.000012291 -0.000102212 0.000121939 19 1 0.000002779 -0.000049095 0.000105511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940997 RMS 0.000428755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022993698 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 = 0.30164 NET REACTION COORDINATE UP TO THIS POINT = 5.14135 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481411 -0.370380 1.735745 2 6 0 0.309707 0.836248 0.874964 3 6 0 -0.507651 -1.445596 -0.174547 4 6 0 0.058465 -1.535563 1.218844 5 1 0 0.957027 -0.252891 2.702832 6 1 0 0.127568 -2.501040 1.697701 7 1 0 -0.821603 -2.413437 -0.613580 8 1 0 0.668795 1.765713 1.352070 9 8 0 0.541643 -0.999578 -1.066200 10 8 0 2.679042 0.322041 -0.299359 11 16 0 1.287820 0.481483 -0.693287 12 6 0 -1.582682 -0.356789 -0.213707 13 6 0 -1.088751 0.936379 0.324548 14 6 0 -1.762335 2.089594 0.289069 15 1 0 -1.377067 3.019708 0.680025 16 1 0 -2.755517 2.187553 -0.125584 17 6 0 -2.801235 -0.572737 -0.709342 18 1 0 -3.571643 0.185321 -0.754141 19 1 0 -3.122126 -1.525326 -1.108360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492105 0.000000 3 C 2.404901 2.641280 0.000000 4 C 1.343027 2.409743 1.506691 0.000000 5 H 1.084100 2.224039 3.441967 2.157517 0.000000 6 H 2.160177 3.442029 2.241155 1.079919 2.598550 7 H 3.375093 3.749144 1.108166 2.214263 4.339363 8 H 2.178351 1.104753 3.745275 3.359862 2.445894 9 O 2.872353 2.681821 1.447410 2.396282 3.864672 10 O 3.074195 2.693917 3.646249 3.552894 3.508424 11 S 2.697436 1.882012 2.684482 3.039084 3.490323 12 C 2.839196 2.487907 1.530597 2.476908 3.868737 13 C 2.482843 1.506211 2.502115 2.868164 3.354968 14 C 3.630254 2.491487 3.779781 4.161917 4.325324 15 H 4.007641 2.765991 4.628727 4.806409 4.499961 16 H 4.526065 3.496100 4.272595 4.856703 5.266753 17 C 4.098190 3.764734 2.511655 3.580896 5.086233 18 H 4.789111 4.259409 3.519072 4.475689 5.714153 19 H 4.733742 4.613901 2.777380 3.941083 5.725711 6 7 8 9 10 6 H 0.000000 7 H 2.500123 0.000000 8 H 4.314808 4.852871 0.000000 9 O 3.172538 2.015516 3.675735 0.000000 10 O 4.297447 4.453773 2.975315 2.627393 0.000000 11 S 3.994803 3.582817 2.493175 1.699819 1.454682 12 C 3.343090 2.229113 3.467826 2.377536 4.316299 13 C 3.896258 3.488942 2.198309 2.887956 3.868195 14 C 5.160417 4.687968 2.673062 4.085101 4.816256 15 H 5.811906 5.612577 2.491927 4.783869 4.968764 16 H 5.798228 5.014705 3.753308 4.681220 5.748457 17 C 4.253245 2.704864 4.664640 3.388860 5.567957 18 H 5.187699 3.786294 4.991500 4.291909 6.268698 19 H 4.403011 2.515145 5.590683 3.701539 6.141726 11 12 13 14 15 11 S 0.000000 12 C 3.028610 0.000000 13 C 2.625073 1.485250 0.000000 14 C 3.585315 2.503967 1.335994 0.000000 15 H 3.928128 3.498823 2.133014 1.079995 0.000000 16 H 4.425102 2.803030 2.132173 1.080714 1.800448 17 C 4.222795 1.333100 2.505785 3.027234 4.106611 18 H 4.868859 2.131177 2.809343 2.826329 3.860925 19 H 4.862837 2.129735 3.499690 4.107249 5.186607 16 17 18 19 16 H 0.000000 17 C 2.821713 0.000000 18 H 2.251683 1.081752 0.000000 19 H 3.858202 1.081487 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274775 0.9883679 0.8729835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629977429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000650 -0.000004 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336748797541E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211478 0.000421957 -0.000177170 2 6 -0.000048282 0.000324673 -0.000389682 3 6 0.000159300 0.000211752 -0.000291252 4 6 -0.000026252 0.000364114 -0.000185185 5 1 -0.000049127 0.000045657 -0.000020508 6 1 -0.000010410 0.000037009 -0.000009960 7 1 0.000024177 0.000014421 -0.000020930 8 1 -0.000012214 0.000032649 -0.000042536 9 8 0.000158327 0.000329314 -0.000376868 10 8 0.000043669 -0.001358801 0.000498480 11 16 0.001161964 0.000098953 0.000013981 12 6 -0.000154439 0.000027296 -0.000215471 13 6 -0.000248444 0.000256125 -0.000212596 14 6 -0.000571459 -0.000277663 0.000541587 15 1 -0.000071378 -0.000032587 0.000057730 16 1 -0.000040032 -0.000048080 0.000090974 17 6 -0.000098386 -0.000345809 0.000585255 18 1 -0.000005949 -0.000070359 0.000080658 19 1 0.000000415 -0.000030621 0.000073493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358801 RMS 0.000325289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027882012 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30184 NET REACTION COORDINATE UP TO THIS POINT = 5.44319 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478371 -0.361539 1.731406 2 6 0 0.308664 0.843059 0.866598 3 6 0 -0.504664 -1.441374 -0.180251 4 6 0 0.059182 -1.528138 1.214619 5 1 0 0.949485 -0.241318 2.700247 6 1 0 0.127725 -2.492692 1.695395 7 1 0 -0.816192 -2.410404 -0.618435 8 1 0 0.665805 1.774328 1.341657 9 8 0 0.542351 -0.993528 -1.072795 10 8 0 2.681991 0.301109 -0.289036 11 16 0 1.296040 0.481830 -0.693593 12 6 0 -1.583487 -0.356289 -0.216196 13 6 0 -1.092126 0.938506 0.320593 14 6 0 -1.775524 2.086236 0.299391 15 1 0 -1.394618 3.016770 0.693502 16 1 0 -2.772877 2.178847 -0.106456 17 6 0 -2.805866 -0.580201 -0.698557 18 1 0 -3.581105 0.173203 -0.736871 19 1 0 -3.125163 -1.535375 -1.092653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492565 0.000000 3 C 2.405584 2.641218 0.000000 4 C 1.343035 2.409551 1.507021 0.000000 5 H 1.084000 2.224589 3.442667 2.157693 0.000000 6 H 2.160108 3.441930 2.241257 1.079911 2.598789 7 H 3.375722 3.749086 1.108185 2.214670 4.340070 8 H 2.179211 1.104759 3.745255 3.360121 2.447257 9 O 2.875247 2.681214 1.446873 2.398234 3.868776 10 O 3.062226 2.694788 3.633573 3.533590 3.497373 11 S 2.694526 1.881381 2.684170 3.034973 3.487290 12 C 2.836272 2.488195 1.530542 2.473625 3.864558 13 C 2.479308 1.506467 2.501956 2.865157 3.350062 14 C 3.622474 2.492198 3.780103 4.155417 4.313618 15 H 3.999788 2.766975 4.629310 4.800134 4.487425 16 H 4.516848 3.496721 4.272733 4.848457 5.252691 17 C 4.091301 3.765060 2.511134 3.573139 5.076354 18 H 4.780971 4.260296 3.518690 4.467053 5.701917 19 H 4.726379 4.613760 2.776388 3.932380 5.715194 6 7 8 9 10 6 H 0.000000 7 H 2.500312 0.000000 8 H 4.315335 4.852861 0.000000 9 O 3.175261 2.014849 3.675030 0.000000 10 O 4.274058 4.438253 2.982372 2.620768 0.000000 11 S 3.989988 3.582204 2.491985 1.699565 1.455056 12 C 3.338659 2.229333 3.467816 2.378869 4.316455 13 C 3.892459 3.488998 2.198065 2.888909 3.875807 14 C 5.151483 4.688550 2.672769 4.091502 4.837600 15 H 5.803059 5.613375 2.491809 4.791048 4.995892 16 H 5.786488 5.015174 3.753026 4.689191 5.771900 17 C 4.242002 2.704601 4.664631 3.394326 5.573239 18 H 5.174779 3.786000 4.992006 4.298487 6.280389 19 H 4.389869 2.514340 5.590299 3.707378 6.143413 11 12 13 14 15 11 S 0.000000 12 C 3.036779 0.000000 13 C 2.634476 1.485285 0.000000 14 C 3.604808 2.503725 1.335952 0.000000 15 H 3.948366 3.498679 2.133013 1.079957 0.000000 16 H 4.447549 2.802430 2.132075 1.080741 1.800457 17 C 4.237165 1.333049 2.506400 3.027770 4.107025 18 H 4.887092 2.131183 2.810504 2.827305 3.861679 19 H 4.876003 2.129598 3.500084 4.107966 5.187212 16 17 18 19 16 H 0.000000 17 C 2.822060 0.000000 18 H 2.252390 1.081703 0.000000 19 H 3.859033 1.081490 1.803803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348865 0.9857172 0.8708324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659112833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338421066567E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059797 0.000306873 -0.000172132 2 6 -0.000039763 0.000243717 -0.000304429 3 6 0.000081174 0.000153510 -0.000186273 4 6 0.000072595 0.000263309 -0.000155951 5 1 -0.000017816 0.000033058 -0.000018137 6 1 0.000007844 0.000024766 -0.000009600 7 1 0.000015865 0.000010749 -0.000012275 8 1 -0.000010672 0.000023339 -0.000035582 9 8 -0.000026914 0.000329706 -0.000342268 10 8 -0.000043221 -0.000940066 0.000524276 11 16 0.000930161 -0.000040251 0.000020806 12 6 -0.000153562 -0.000002657 -0.000101910 13 6 -0.000207370 0.000186638 -0.000138312 14 6 -0.000398263 -0.000231884 0.000326688 15 1 -0.000049764 -0.000022285 0.000030988 16 1 -0.000016132 -0.000041192 0.000064492 17 6 -0.000080687 -0.000231680 0.000405906 18 1 -0.000003080 -0.000046716 0.000053259 19 1 -0.000000597 -0.000018933 0.000050454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940066 RMS 0.000244125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032106469 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 5.74546 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477730 -0.352887 1.726150 2 6 0 0.307463 0.849848 0.858136 3 6 0 -0.502301 -1.437325 -0.185318 4 6 0 0.062305 -1.521014 1.209711 5 1 0 0.946609 -0.230076 2.695662 6 1 0 0.132486 -2.484858 1.691694 7 1 0 -0.811369 -2.407598 -0.622452 8 1 0 0.662544 1.783092 1.330850 9 8 0 0.540523 -0.985982 -1.080672 10 8 0 2.683912 0.280911 -0.275464 11 16 0 1.304368 0.481480 -0.693884 12 6 0 -1.585149 -0.356300 -0.217330 13 6 0 -1.095735 0.940248 0.317047 14 6 0 -1.787868 2.082855 0.307558 15 1 0 -1.410768 3.014286 0.703086 16 1 0 -2.789080 2.169937 -0.089970 17 6 0 -2.810734 -0.587266 -0.688029 18 1 0 -3.590130 0.162052 -0.720709 19 1 0 -3.128593 -1.544735 -1.077675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492987 0.000000 3 C 2.406278 2.641150 0.000000 4 C 1.343059 2.409294 1.507278 0.000000 5 H 1.083921 2.225140 3.443376 2.157909 0.000000 6 H 2.160019 3.441758 2.241306 1.079920 2.598998 7 H 3.376321 3.748984 1.108169 2.214984 4.340734 8 H 2.180097 1.104756 3.745225 3.360369 2.448724 9 O 2.878021 2.680217 1.446669 2.400168 3.872596 10 O 3.045554 2.693742 3.621107 3.510770 3.479500 11 S 2.689993 1.881031 2.684121 3.029254 3.481856 12 C 2.834183 2.488654 1.530425 2.471256 3.861509 13 C 2.476602 1.506623 2.501478 2.862816 3.346436 14 C 3.616376 2.492760 3.779852 4.150288 4.304655 15 H 3.993863 2.767878 4.629408 4.795369 4.478110 16 H 4.509432 3.497159 4.272095 4.841765 5.241677 17 C 4.086219 3.765511 2.510814 3.567584 5.068982 18 H 4.774910 4.261109 3.518429 4.460887 5.692747 19 H 4.720964 4.613878 2.775833 3.926134 5.707336 6 7 8 9 10 6 H 0.000000 7 H 2.500421 0.000000 8 H 4.315851 4.852802 0.000000 9 O 3.177914 2.014589 3.673976 0.000000 10 O 4.246053 4.423287 2.987092 2.616772 0.000000 11 S 3.982895 3.581650 2.491119 1.698973 1.455488 12 C 3.335476 2.229503 3.467849 2.379147 4.316746 13 C 3.889670 3.488781 2.197663 2.888135 3.882206 14 C 5.144666 4.688564 2.672359 4.094673 4.856308 15 H 5.796513 5.613658 2.491696 4.794943 5.019492 16 H 5.777282 5.014848 3.752610 4.693354 5.792794 17 C 4.233968 2.704694 4.664561 3.397656 5.578089 18 H 5.165626 3.786062 4.992184 4.302308 6.290944 19 H 4.380396 2.514217 5.590004 3.711418 6.145058 11 12 13 14 15 11 S 0.000000 12 C 3.046028 0.000000 13 C 2.644417 1.485302 0.000000 14 C 3.623425 2.503213 1.335922 0.000000 15 H 3.967189 3.498346 2.133051 1.079913 0.000000 16 H 4.468995 2.801347 2.131951 1.080757 1.800446 17 C 4.251626 1.333028 2.506930 3.027704 4.106858 18 H 4.904984 2.131204 2.811501 2.827537 3.861613 19 H 4.889170 2.129506 3.500415 4.108019 5.187168 16 17 18 19 16 H 0.000000 17 C 2.821402 0.000000 18 H 2.251914 1.081667 0.000000 19 H 3.858707 1.081483 1.803764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427961 0.9833249 0.8688307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864717259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000449 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339612413608E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003783 0.000196773 -0.000134988 2 6 -0.000029600 0.000165164 -0.000208048 3 6 0.000045911 0.000106286 -0.000123110 4 6 0.000100309 0.000171944 -0.000123666 5 1 -0.000003507 0.000021050 -0.000013521 6 1 0.000013826 0.000016027 -0.000009512 7 1 0.000010968 0.000008437 -0.000007895 8 1 -0.000008672 0.000014235 -0.000025524 9 8 -0.000076311 0.000274870 -0.000263652 10 8 -0.000133850 -0.000617081 0.000424608 11 16 0.000673550 -0.000069081 0.000044035 12 6 -0.000126299 -0.000017346 -0.000042770 13 6 -0.000148959 0.000123325 -0.000086527 14 6 -0.000241842 -0.000157867 0.000161064 15 1 -0.000030745 -0.000013134 0.000012887 16 1 -0.000000260 -0.000029073 0.000039720 17 6 -0.000049103 -0.000151921 0.000285841 18 1 0.000000640 -0.000031573 0.000036145 19 1 0.000000161 -0.000011036 0.000034915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673550 RMS 0.000172259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038816605 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 6.04811 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478467 -0.344997 1.720486 2 6 0 0.306032 0.856308 0.850257 3 6 0 -0.500109 -1.433412 -0.190346 4 6 0 0.067139 -1.514589 1.203992 5 1 0 0.946397 -0.220019 2.690110 6 1 0 0.140545 -2.478043 1.686314 7 1 0 -0.806648 -2.404803 -0.626678 8 1 0 0.658882 1.791438 1.320870 9 8 0 0.537248 -0.977142 -1.089507 10 8 0 2.684624 0.261131 -0.259928 11 16 0 1.312366 0.481147 -0.693824 12 6 0 -1.587245 -0.356755 -0.217364 13 6 0 -1.099281 0.941728 0.313655 14 6 0 -1.798591 2.079974 0.312595 15 1 0 -1.424632 3.012666 0.708017 16 1 0 -2.802995 2.161841 -0.077941 17 6 0 -2.815914 -0.594448 -0.676533 18 1 0 -3.599219 0.150972 -0.703523 19 1 0 -3.132507 -1.554096 -1.061800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493374 0.000000 3 C 2.406976 2.641124 0.000000 4 C 1.343094 2.409014 1.507494 0.000000 5 H 1.083859 2.225669 3.444085 2.158136 0.000000 6 H 2.159918 3.441551 2.241326 1.079939 2.599169 7 H 3.376907 3.748899 1.108131 2.215251 4.341374 8 H 2.180962 1.104738 3.745222 3.360600 2.450192 9 O 2.880820 2.679120 1.446645 2.402081 3.876357 10 O 3.025981 2.691551 3.608163 3.485322 3.457696 11 S 2.684547 1.880861 2.684043 3.022458 3.475136 12 C 2.832413 2.489144 1.530289 2.469376 3.858943 13 C 2.474696 1.506700 2.500863 2.861246 3.343949 14 C 3.612151 2.493167 3.779270 4.146857 4.298547 15 H 3.990085 2.768630 4.629191 4.792432 4.472217 16 H 4.504061 3.497430 4.271038 4.837061 5.233861 17 C 4.081773 3.765943 2.510616 3.563008 5.062555 18 H 4.769625 4.261774 3.518254 4.455883 5.684805 19 H 4.716160 4.614061 2.775521 3.920856 5.700355 6 7 8 9 10 6 H 0.000000 7 H 2.500494 0.000000 8 H 4.316329 4.852748 0.000000 9 O 3.180450 2.014568 3.672839 0.000000 10 O 4.214649 4.408026 2.990717 2.613952 0.000000 11 S 3.974295 3.580982 2.490561 1.698228 1.455941 12 C 3.333033 2.229657 3.467850 2.378862 4.316533 13 C 3.887956 3.488429 2.197186 2.886027 3.887177 14 C 5.140319 4.688221 2.671899 4.094874 4.871877 15 H 5.792645 5.613581 2.491589 4.795689 5.039230 16 H 5.771097 5.014056 3.752128 4.694007 5.810316 17 C 4.227485 2.704999 4.664362 3.400102 5.582248 18 H 5.158380 3.786338 4.992066 4.304879 6.300444 19 H 4.372492 2.514489 5.589664 3.714935 6.146305 11 12 13 14 15 11 S 0.000000 12 C 3.055624 0.000000 13 C 2.653901 1.485311 0.000000 14 C 3.639668 2.502633 1.335904 0.000000 15 H 3.983077 3.497967 2.133110 1.079870 0.000000 16 H 4.487788 2.800146 2.131822 1.080762 1.800422 17 C 4.266133 1.333027 2.507416 3.027516 4.106570 18 H 4.922680 2.131239 2.812408 2.827685 3.861421 19 H 4.902501 2.129444 3.500717 4.107890 5.186946 16 17 18 19 16 H 0.000000 17 C 2.820569 0.000000 18 H 2.251426 1.081641 0.000000 19 H 3.858076 1.081474 1.803730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508223 0.9813791 0.8670499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244908263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340376867237E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010563 0.000093033 -0.000081121 2 6 -0.000016170 0.000087500 -0.000111540 3 6 0.000024711 0.000067219 -0.000081769 4 6 0.000074971 0.000089644 -0.000084942 5 1 -0.000000005 0.000009863 -0.000008083 6 1 0.000010932 0.000009634 -0.000008732 7 1 0.000007404 0.000006874 -0.000006036 8 1 -0.000006030 0.000005986 -0.000014171 9 8 -0.000057894 0.000193986 -0.000158808 10 8 -0.000186151 -0.000335333 0.000242373 11 16 0.000444503 -0.000050747 0.000076711 12 6 -0.000105083 -0.000025628 -0.000020571 13 6 -0.000086257 0.000065112 -0.000051915 14 6 -0.000111103 -0.000081374 0.000036033 15 1 -0.000015207 -0.000006087 0.000000508 16 1 0.000008046 -0.000016010 0.000017696 17 6 -0.000006592 -0.000087308 0.000204473 18 1 0.000007161 -0.000022244 0.000025353 19 1 0.000002201 -0.000004121 0.000024542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444503 RMS 0.000106483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056334606 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 6.35068 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479187 -0.339485 1.714981 2 6 0 0.304227 0.861481 0.844225 3 6 0 -0.497892 -1.429697 -0.196349 4 6 0 0.072540 -1.510077 1.196941 5 1 0 0.946350 -0.213494 2.684791 6 1 0 0.149915 -2.473763 1.678213 7 1 0 -0.801661 -2.401648 -0.633245 8 1 0 0.654467 1.797903 1.314131 9 8 0 0.533467 -0.966692 -1.099015 10 8 0 2.684491 0.242823 -0.243954 11 16 0 1.319772 0.481777 -0.692652 12 6 0 -1.589703 -0.357812 -0.216195 13 6 0 -1.102203 0.942897 0.309833 14 6 0 -1.805809 2.078471 0.311209 15 1 0 -1.433898 3.012857 0.704452 16 1 0 -2.811996 2.156203 -0.075545 17 6 0 -2.822299 -0.602538 -0.660983 18 1 0 -3.609677 0.138801 -0.680431 19 1 0 -3.138270 -1.564450 -1.041051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.407577 2.641152 0.000000 4 C 1.343135 2.408812 1.507684 0.000000 5 H 1.083811 2.226112 3.444699 2.158326 0.000000 6 H 2.159841 3.441395 2.241363 1.079954 2.599294 7 H 3.377462 3.748855 1.108080 2.215560 4.341995 8 H 2.181704 1.104701 3.745248 3.360819 2.451452 9 O 2.883558 2.677862 1.446679 2.403983 3.880073 10 O 3.006639 2.689336 3.595435 3.459932 3.436117 11 S 2.679133 1.880823 2.684018 3.015565 3.468424 12 C 2.830208 2.489605 1.530158 2.467330 3.855919 13 C 2.473811 1.506735 2.500123 2.860780 3.342788 14 C 3.610858 2.493476 3.778294 4.146130 4.296670 15 H 3.989895 2.769303 4.628590 4.792582 4.471763 16 H 4.501814 3.497589 4.269468 4.835429 5.230686 17 C 4.076052 3.766187 2.510566 3.557471 5.054529 18 H 4.762937 4.262099 3.518200 4.449949 5.675052 19 H 4.709803 4.614130 2.775478 3.914188 5.691318 6 7 8 9 10 6 H 0.000000 7 H 2.500707 0.000000 8 H 4.316742 4.852711 0.000000 9 O 3.182981 2.014598 3.671634 0.000000 10 O 4.183138 4.392952 2.994478 2.611697 0.000000 11 S 3.965449 3.580243 2.490380 1.697489 1.456327 12 C 3.330511 2.229844 3.467751 2.378645 4.316279 13 C 3.887651 3.487937 2.196711 2.882152 3.890481 14 C 5.139688 4.687405 2.671615 4.090716 4.882684 15 H 5.793072 5.613022 2.491805 4.791641 5.053088 16 H 5.769330 5.012632 3.751792 4.689572 5.822436 17 C 4.219878 2.705650 4.663806 3.403769 5.586885 18 H 5.150071 3.786959 4.991375 4.308476 6.310142 19 H 4.362730 2.515342 5.589021 3.720528 6.148671 11 12 13 14 15 11 S 0.000000 12 C 3.065446 0.000000 13 C 2.661498 1.485330 0.000000 14 C 3.650538 2.502065 1.335886 0.000000 15 H 3.992614 3.497610 2.133185 1.079831 0.000000 16 H 4.500670 2.798938 2.131670 1.080756 1.800390 17 C 4.281762 1.333049 2.507904 3.027576 4.106477 18 H 4.941381 2.131299 2.813294 2.828358 3.861621 19 H 4.917577 2.129419 3.501035 4.107911 5.186850 16 17 18 19 16 H 0.000000 17 C 2.820195 0.000000 18 H 2.252131 1.081632 0.000000 19 H 3.857709 1.081464 1.803701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586272 0.9800128 0.8654224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735303598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755854857E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004311 0.000004257 -0.000028719 2 6 0.000000150 0.000018015 -0.000030474 3 6 0.000001312 0.000035524 -0.000050848 4 6 0.000026964 0.000023855 -0.000040946 5 1 -0.000000582 0.000000604 -0.000002583 6 1 0.000004050 0.000005037 -0.000006478 7 1 0.000003338 0.000006105 -0.000004525 8 1 -0.000002553 -0.000000231 -0.000003658 9 8 -0.000016004 0.000100136 -0.000047669 10 8 -0.000183815 -0.000085853 0.000052501 11 16 0.000238690 -0.000029034 0.000089331 12 6 -0.000120727 -0.000035431 -0.000029746 13 6 -0.000028265 0.000005794 -0.000028907 14 6 -0.000015995 -0.000009530 -0.000040712 15 1 -0.000003559 -0.000001611 -0.000006504 16 1 0.000006620 -0.000003305 0.000000009 17 6 0.000065641 -0.000020577 0.000144672 18 1 0.000021646 -0.000018205 0.000017805 19 1 0.000007401 0.000004451 0.000017450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238690 RMS 0.000056045 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 = 0.000000045 at pt 41 Maximum DWI gradient std dev = 0.123972239 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29887 NET REACTION COORDINATE UP TO THIS POINT = 6.64955 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000719 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520064 -0.368264 1.748218 2 6 0 0.142838 0.825349 1.165977 3 6 0 -0.750317 -1.560516 0.090684 4 6 0 0.066029 -1.598671 1.202329 5 1 0 1.263927 -0.387320 2.547606 6 1 0 0.476156 -2.534296 1.570818 7 1 0 -0.951548 -2.455912 -0.499510 8 1 0 0.565033 1.767741 1.520419 9 8 0 0.614451 -0.827183 -1.164501 10 8 0 2.708439 0.490858 -0.350132 11 16 0 1.350631 0.372543 -0.776627 12 6 0 -1.612764 -0.375363 -0.159739 13 6 0 -1.104480 0.915482 0.378418 14 6 0 -1.728051 2.088779 0.192991 15 1 0 -1.367750 3.023604 0.594548 16 1 0 -2.647330 2.196463 -0.362459 17 6 0 -2.782568 -0.510332 -0.799883 18 1 0 -3.465637 0.308719 -0.975987 19 1 0 -3.141146 -1.451685 -1.191627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380585 0.000000 3 C 2.404735 2.765200 0.000000 4 C 1.420579 2.425509 1.379722 0.000000 5 H 1.092116 2.153208 3.386744 2.170738 0.000000 6 H 2.173728 3.400325 2.154828 1.085994 2.486807 7 H 3.402382 3.839037 1.091127 2.160227 4.297944 8 H 2.148588 1.091779 3.853775 3.418029 2.487539 9 O 2.950161 2.895584 1.993955 2.549087 3.794080 10 O 3.151214 2.998796 4.045423 3.709258 3.354802 11 S 2.759253 2.331846 2.983777 3.074435 3.411076 12 C 2.861697 2.506267 1.486981 2.483961 3.950343 13 C 2.482639 1.477896 2.517694 2.893076 3.465836 14 C 3.675569 2.458289 3.779389 4.223124 4.541718 15 H 4.049638 2.727772 4.652876 4.877556 4.730176 16 H 4.589681 3.464262 4.233070 4.920765 5.517458 17 C 4.173773 3.769171 2.454799 3.647991 5.253088 18 H 4.874978 4.228003 3.464792 4.566822 5.938767 19 H 4.818812 4.639799 2.715185 4.004822 5.875322 6 7 8 9 10 6 H 0.000000 7 H 2.516097 0.000000 8 H 4.303251 4.921320 0.000000 9 O 3.227279 2.355276 3.734284 0.000000 10 O 4.221930 4.701199 3.118265 2.604845 0.000000 11 S 3.837306 3.657455 2.800030 1.460051 1.428125 12 C 3.466902 2.209375 3.486923 2.484789 4.411279 13 C 3.977587 3.487183 2.194946 2.893476 3.905053 14 C 5.303750 4.662267 2.668963 3.979062 4.746659 15 H 5.936611 5.603150 2.483965 4.674606 4.891067 16 H 5.989475 4.953691 3.748108 4.519394 5.620810 17 C 4.509539 2.688520 4.666889 3.431192 5.599626 18 H 5.486956 3.767076 4.960554 4.239449 6.208388 19 H 4.678464 2.506359 5.608535 3.807262 6.220870 11 12 13 14 15 11 S 0.000000 12 C 3.117952 0.000000 13 C 2.767035 1.488034 0.000000 14 C 3.655668 2.491928 1.341585 0.000000 15 H 4.037059 3.490266 2.135463 1.079334 0.000000 16 H 4.413832 2.779516 2.137802 1.079442 1.799264 17 C 4.226504 1.340314 2.497462 2.975430 4.053992 18 H 4.820814 2.137140 2.788841 2.748514 3.773368 19 H 4.865808 2.135231 3.495215 4.055723 5.134546 16 17 18 19 16 H 0.000000 17 C 2.745244 0.000000 18 H 2.147002 1.080944 0.000000 19 H 3.773639 1.080827 1.803002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527180 0.9380346 0.8570023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4261930561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= 0.008343 0.000049 -0.007844 Rot= 0.999999 -0.000733 0.000756 0.000747 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613011207577E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100939 0.000047152 0.000295541 2 6 -0.001661890 0.000467577 0.002327573 3 6 -0.002898804 -0.001173376 0.002449405 4 6 -0.000164409 -0.000286543 0.000260581 5 1 0.000063489 -0.000025523 -0.000133452 6 1 0.000107682 0.000077106 -0.000094473 7 1 -0.000292060 -0.000119498 0.000240285 8 1 -0.000128179 0.000031955 0.000160082 9 8 0.002409775 0.001026518 -0.003236190 10 8 0.000278905 0.000503065 -0.000121374 11 16 0.002368474 -0.000219972 -0.002319828 12 6 -0.000293679 -0.000333296 0.000446479 13 6 -0.000163580 -0.000155609 0.000246103 14 6 0.000117258 -0.000100229 -0.000175410 15 1 -0.000008361 -0.000008488 0.000008306 16 1 0.000044523 0.000000075 -0.000073393 17 6 0.000075796 0.000220702 -0.000194150 18 1 0.000074263 0.000031953 -0.000117394 19 1 -0.000030141 0.000016432 0.000031309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236190 RMS 0.000974298 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 = 0.000006750 at pt 16 Maximum DWI gradient std dev = 0.047633396 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.30307 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520332 -0.364970 1.749533 2 6 0 0.132062 0.826142 1.182773 3 6 0 -0.768619 -1.568798 0.109503 4 6 0 0.063213 -1.601193 1.201627 5 1 0 1.272594 -0.389696 2.540769 6 1 0 0.487110 -2.532851 1.565526 7 1 0 -0.970710 -2.462502 -0.482456 8 1 0 0.556314 1.769830 1.531239 9 8 0 0.627606 -0.820319 -1.180213 10 8 0 2.710097 0.493492 -0.350642 11 16 0 1.356009 0.371099 -0.782936 12 6 0 -1.614492 -0.377094 -0.156590 13 6 0 -1.105744 0.914225 0.380301 14 6 0 -1.727387 2.088232 0.191607 15 1 0 -1.368245 3.022974 0.594530 16 1 0 -2.643901 2.196477 -0.368530 17 6 0 -2.782456 -0.508797 -0.801481 18 1 0 -3.460610 0.312365 -0.985316 19 1 0 -3.143624 -1.450443 -1.190125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375034 0.000000 3 C 2.408380 2.774685 0.000000 4 C 1.427377 2.428384 1.373219 0.000000 5 H 1.092045 2.150170 3.386427 2.173391 0.000000 6 H 2.175929 3.399323 2.150873 1.086323 2.482175 7 H 3.406556 3.847633 1.090854 2.155686 4.297537 8 H 2.146234 1.091771 3.863058 3.422804 2.489129 9 O 2.966861 2.922346 2.042800 2.569331 3.800941 10 O 3.153214 3.017993 4.070164 3.715270 3.347639 11 S 2.766506 2.359900 3.012258 3.082166 3.410687 12 C 2.861979 2.508410 1.485417 2.481504 3.951097 13 C 2.480980 1.477797 2.520395 2.892812 3.467611 14 C 3.673904 2.456182 3.781513 4.223534 4.545170 15 H 4.047088 2.724522 4.656090 4.878581 4.733730 16 H 4.589071 3.462705 4.233496 4.920991 5.521887 17 C 4.175736 3.770112 2.451333 3.647411 5.256258 18 H 4.877098 4.227513 3.461823 4.567466 5.943852 19 H 4.821246 4.641509 2.709924 4.003374 5.877732 6 7 8 9 10 6 H 0.000000 7 H 2.514839 0.000000 8 H 4.303374 4.929442 0.000000 9 O 3.239072 2.395463 3.750457 0.000000 10 O 4.215699 4.722670 3.131979 2.598279 0.000000 11 S 3.834474 3.678751 2.819817 1.451853 1.426678 12 C 3.468386 2.206710 3.488617 2.504248 4.415614 13 C 3.977974 3.487818 2.195257 2.906605 3.907932 14 C 5.305285 4.662199 2.666698 3.985919 4.746418 15 H 5.937370 5.604318 2.480266 4.680175 4.891268 16 H 5.992523 4.951629 3.746001 4.523566 5.618342 17 C 4.515482 2.683499 4.667024 3.445143 5.601427 18 H 5.494228 3.761962 4.959126 4.246701 6.205904 19 H 4.684810 2.499323 5.609414 3.823523 6.224923 11 12 13 14 15 11 S 0.000000 12 C 3.126657 0.000000 13 C 2.776389 1.488148 0.000000 14 C 3.661367 2.492352 1.341766 0.000000 15 H 4.043688 3.490742 2.135795 1.079385 0.000000 16 H 4.416222 2.779904 2.137953 1.079569 1.799411 17 C 4.231012 1.340661 2.496591 2.973879 4.052437 18 H 4.821227 2.137824 2.787928 2.746436 3.771115 19 H 4.871398 2.135069 3.494403 4.054273 5.133072 16 17 18 19 16 H 0.000000 17 C 2.743201 0.000000 18 H 2.144135 1.080738 0.000000 19 H 3.771574 1.080826 1.802754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5454830 0.9332767 0.8547116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0314404531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000028 -0.000018 0.000015 Rot= 1.000000 0.000030 -0.000008 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535117424289E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.00D-07 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084702 0.000313985 0.000364927 2 6 -0.002614566 0.000396665 0.003766776 3 6 -0.004334490 -0.001794691 0.004083554 4 6 -0.000384232 -0.000433504 0.000222827 5 1 0.000130404 -0.000039711 -0.000162596 6 1 0.000176344 0.000073123 -0.000118338 7 1 -0.000451854 -0.000182216 0.000383763 8 1 -0.000202250 0.000041518 0.000248937 9 8 0.003881770 0.001792143 -0.005104061 10 8 0.000541635 0.000875924 -0.000162015 11 16 0.003679301 -0.000593293 -0.003864967 12 6 -0.000551357 -0.000470502 0.000813338 13 6 -0.000330981 -0.000294450 0.000544139 14 6 0.000171969 -0.000154093 -0.000347498 15 1 -0.000011355 -0.000014920 0.000001092 16 1 0.000081013 0.000000157 -0.000126795 17 6 0.000064600 0.000391369 -0.000383034 18 1 0.000121785 0.000061208 -0.000194879 19 1 -0.000052438 0.000031286 0.000034830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005104061 RMS 0.001553503 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 = 0.000004737 at pt 14 Maximum DWI gradient std dev = 0.026276595 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.60614 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520650 -0.362356 1.750994 2 6 0 0.121099 0.826828 1.199302 3 6 0 -0.786514 -1.576495 0.127846 4 6 0 0.060800 -1.603426 1.201540 5 1 0 1.280645 -0.391785 2.534555 6 1 0 0.496847 -2.531599 1.560879 7 1 0 -0.992176 -2.469968 -0.462968 8 1 0 0.546113 1.771632 1.543739 9 8 0 0.640242 -0.814183 -1.196508 10 8 0 2.712108 0.496456 -0.351060 11 16 0 1.361790 0.369882 -0.789392 12 6 0 -1.616851 -0.378923 -0.152801 13 6 0 -1.107465 0.912807 0.382865 14 6 0 -1.726690 2.087617 0.189969 15 1 0 -1.368697 3.022297 0.594181 16 1 0 -2.639953 2.196529 -0.375519 17 6 0 -2.782411 -0.507067 -0.803354 18 1 0 -3.455017 0.316478 -0.995669 19 1 0 -3.146392 -1.448887 -1.188936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370461 0.000000 3 C 2.411933 2.783476 0.000000 4 C 1.433044 2.431002 1.368022 0.000000 5 H 1.091983 2.147665 3.386581 2.175551 0.000000 6 H 2.177688 3.398669 2.147748 1.086631 2.478142 7 H 3.410616 3.856343 1.090711 2.151800 4.297639 8 H 2.144180 1.091755 3.871770 3.426900 2.490306 9 O 2.984329 2.949971 2.090614 2.590231 3.809117 10 O 3.155737 3.037449 4.094732 3.721492 3.341382 11 S 2.774392 2.388098 3.040546 3.090361 3.411062 12 C 2.862450 2.510475 1.484049 2.479548 3.951902 13 C 2.479633 1.477611 2.522830 2.892490 3.469122 14 C 3.672833 2.454112 3.783320 4.224002 4.548470 15 H 4.045211 2.721351 4.658895 4.879515 4.737090 16 H 4.589048 3.461149 4.233714 4.921467 5.526210 17 C 4.178019 3.770978 2.448350 3.647664 5.259596 18 H 4.879642 4.226933 3.459269 4.568887 5.949001 19 H 4.823996 4.643173 2.705407 4.003042 5.880520 6 7 8 9 10 6 H 0.000000 7 H 2.513353 0.000000 8 H 4.303547 4.938054 0.000000 9 O 3.251655 2.438133 3.768853 0.000000 10 O 4.210939 4.746990 3.147677 2.593296 0.000000 11 S 3.832817 3.703033 2.841431 1.445125 1.425312 12 C 3.469644 2.204289 3.490208 2.524529 4.421027 13 C 3.978124 3.488824 2.195344 2.920855 3.911667 14 C 5.306662 4.662340 2.664240 3.993136 4.746307 15 H 5.938057 5.605739 2.476353 4.686255 4.891454 16 H 5.995361 4.949648 3.743676 4.527482 5.615640 17 C 4.521267 2.678392 4.666946 3.458821 5.603692 18 H 5.501337 3.756812 4.957329 4.253220 6.203334 19 H 4.691156 2.492044 5.610156 3.839467 6.229640 11 12 13 14 15 11 S 0.000000 12 C 3.136600 0.000000 13 C 2.786786 1.488280 0.000000 14 C 3.667215 2.492665 1.341949 0.000000 15 H 4.050326 3.491112 2.136082 1.079432 0.000000 16 H 4.418357 2.780162 2.138132 1.079671 1.799529 17 C 4.235992 1.340959 2.495716 2.972141 4.050692 18 H 4.821518 2.138426 2.786927 2.744046 3.768530 19 H 4.877629 2.134923 3.493620 4.052628 5.131394 16 17 18 19 16 H 0.000000 17 C 2.740943 0.000000 18 H 2.140914 1.080560 0.000000 19 H 3.769243 1.080825 1.802530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5379703 0.9282376 0.8522639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6154711062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430844434516E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099781 0.000308081 0.000462492 2 6 -0.003121150 0.000331192 0.004451344 3 6 -0.004964377 -0.001980605 0.004832584 4 6 -0.000434017 -0.000465423 0.000315929 5 1 0.000151182 -0.000041741 -0.000161557 6 1 0.000186786 0.000064503 -0.000117329 7 1 -0.000566861 -0.000213514 0.000505683 8 1 -0.000275015 0.000042015 0.000335563 9 8 0.004466943 0.001936307 -0.006248197 10 8 0.000796132 0.001177626 -0.000128642 11 16 0.004608346 -0.000632780 -0.004815155 12 6 -0.000834116 -0.000563665 0.001172332 13 6 -0.000549122 -0.000403669 0.000859550 14 6 0.000207223 -0.000199438 -0.000501965 15 1 -0.000011425 -0.000018574 -0.000011262 16 1 0.000110316 0.000000575 -0.000173408 17 6 0.000040721 0.000527963 -0.000550748 18 1 0.000157807 0.000085646 -0.000255391 19 1 -0.000069154 0.000045503 0.000028177 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248197 RMS 0.001861841 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 = 0.000003329 at pt 67 Maximum DWI gradient std dev = 0.014769974 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.90925 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521012 -0.360427 1.752655 2 6 0 0.110041 0.827299 1.215509 3 6 0 -0.803811 -1.583487 0.145683 4 6 0 0.058751 -1.605384 1.202055 5 1 0 1.287966 -0.393613 2.529160 6 1 0 0.505210 -2.530621 1.556964 7 1 0 -1.015552 -2.478018 -0.441261 8 1 0 0.534307 1.773080 1.558091 9 8 0 0.652307 -0.808786 -1.213314 10 8 0 2.714468 0.499793 -0.351316 11 16 0 1.367975 0.368860 -0.796093 12 6 0 -1.619929 -0.380834 -0.148250 13 6 0 -1.109747 0.911209 0.386235 14 6 0 -1.725955 2.086929 0.188020 15 1 0 -1.369035 3.021611 0.593284 16 1 0 -2.635455 2.196585 -0.383516 17 6 0 -2.782429 -0.505115 -0.805549 18 1 0 -3.448832 0.321091 -1.007051 19 1 0 -3.149380 -1.446935 -1.188297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366791 0.000000 3 C 2.415242 2.791334 0.000000 4 C 1.437624 2.433261 1.363970 0.000000 5 H 1.091915 2.145650 3.387077 2.177284 0.000000 6 H 2.179057 3.398291 2.145301 1.086900 2.474808 7 H 3.414453 3.864837 1.090652 2.148512 4.298178 8 H 2.142402 1.091726 3.879690 3.430296 2.491091 9 O 3.002538 2.978256 2.137127 2.611682 3.818709 10 O 3.158784 3.056998 4.118901 3.727943 3.336199 11 S 2.783042 2.416424 3.068429 3.099080 3.412488 12 C 2.863125 2.512414 1.482841 2.478065 3.952789 13 C 2.478616 1.477369 2.524870 2.892090 3.470406 14 C 3.672397 2.452199 3.784718 4.224525 4.551675 15 H 4.044082 2.718425 4.661196 4.880394 4.740362 16 H 4.589643 3.459707 4.233664 4.922168 5.530464 17 C 4.180678 3.771788 2.445947 3.648748 5.263158 18 H 4.882633 4.226298 3.457216 4.571060 5.954229 19 H 4.827161 4.644809 2.701822 4.003872 5.883793 6 7 8 9 10 6 H 0.000000 7 H 2.511650 0.000000 8 H 4.303800 4.946848 0.000000 9 O 3.265087 2.482771 3.789543 0.000000 10 O 4.207821 4.773729 3.165469 2.589966 0.000000 11 S 3.832523 3.729855 2.865138 1.439827 1.424083 12 C 3.470670 2.202114 3.491658 2.545694 4.427610 13 C 3.978051 3.490055 2.195218 2.936285 3.916358 14 C 5.307907 4.662554 2.661650 4.000628 4.746286 15 H 5.938750 5.607240 2.472326 4.692713 4.891506 16 H 5.997976 4.947659 3.741201 4.531025 5.612647 17 C 4.526888 2.673370 4.666658 3.472160 5.606428 18 H 5.508256 3.751797 4.955161 4.258932 6.200660 19 H 4.697538 2.484837 5.610766 3.854956 6.234982 11 12 13 14 15 11 S 0.000000 12 C 3.147906 0.000000 13 C 2.798418 1.488401 0.000000 14 C 3.673233 2.492825 1.342132 0.000000 15 H 4.056930 3.491339 2.136327 1.079472 0.000000 16 H 4.420209 2.780240 2.138339 1.079753 1.799617 17 C 4.241435 1.341228 2.494832 2.970186 4.048729 18 H 4.821661 2.138954 2.785822 2.741293 3.765559 19 H 4.884407 2.134828 3.492864 4.050751 5.129479 16 17 18 19 16 H 0.000000 17 C 2.738411 0.000000 18 H 2.137255 1.080422 0.000000 19 H 3.766568 1.080822 1.802342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302048 0.9229207 0.8496753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1796854730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314096348990E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105915 0.000233352 0.000526367 2 6 -0.003308945 0.000212402 0.004655060 3 6 -0.005051022 -0.001919866 0.005060717 4 6 -0.000428842 -0.000443870 0.000413568 5 1 0.000150099 -0.000038454 -0.000144528 6 1 0.000169951 0.000051322 -0.000102296 7 1 -0.000628380 -0.000219468 0.000587702 8 1 -0.000325383 0.000034451 0.000394465 9 8 0.004571233 0.001866159 -0.006777440 10 8 0.000974020 0.001393290 -0.000074990 11 16 0.005139180 -0.000615188 -0.005325430 12 6 -0.001088658 -0.000605208 0.001460162 13 6 -0.000758674 -0.000477985 0.001146924 14 6 0.000229707 -0.000233309 -0.000625952 15 1 -0.000008086 -0.000019419 -0.000028309 16 1 0.000131577 -0.000000760 -0.000205902 17 6 0.000020567 0.000624227 -0.000680959 18 1 0.000182698 0.000099947 -0.000291242 19 1 -0.000076955 0.000058379 0.000012083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777440 RMS 0.001987762 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 = 0.000002198 at pt 45 Maximum DWI gradient std dev = 0.010092060 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.21237 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521391 -0.359073 1.754479 2 6 0 0.098976 0.827480 1.231342 3 6 0 -0.820444 -1.589781 0.163060 4 6 0 0.056964 -1.607114 1.203072 5 1 0 1.294606 -0.395218 2.524518 6 1 0 0.512265 -2.529924 1.553764 7 1 0 -1.040244 -2.486338 -0.417794 8 1 0 0.521200 1.774133 1.573927 9 8 0 0.663870 -0.803939 -1.230464 10 8 0 2.717100 0.503486 -0.351429 11 16 0 1.374503 0.367946 -0.803026 12 6 0 -1.623699 -0.382797 -0.142972 13 6 0 -1.112598 0.909449 0.390403 14 6 0 -1.725172 2.086174 0.185772 15 1 0 -1.369176 3.020953 0.591706 16 1 0 -2.630475 2.196591 -0.392370 17 6 0 -2.782486 -0.502972 -0.808050 18 1 0 -3.442145 0.326095 -1.019203 19 1 0 -3.152430 -1.444585 -1.188399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363824 0.000000 3 C 2.418218 2.798162 0.000000 4 C 1.441300 2.435120 1.360798 0.000000 5 H 1.091847 2.144022 3.387758 2.178685 0.000000 6 H 2.180129 3.398077 2.143371 1.087135 2.472122 7 H 3.418001 3.872836 1.090650 2.145718 4.299013 8 H 2.140833 1.091691 3.886705 3.433057 2.491559 9 O 3.021272 3.006845 2.182348 2.633537 3.829461 10 O 3.162277 3.076477 4.142546 3.734626 3.332001 11 S 2.792344 2.444748 3.095773 3.108247 3.414872 12 C 2.863964 2.514183 1.481784 2.476976 3.953753 13 C 2.477856 1.477094 2.526497 2.891607 3.471489 14 C 3.672481 2.450519 3.785722 4.225078 4.554789 15 H 4.043620 2.715866 4.663015 4.881254 4.743599 16 H 4.590712 3.458440 4.233359 4.923000 5.534616 17 C 4.183643 3.772538 2.444139 3.650509 5.266907 18 H 4.885937 4.225621 3.455667 4.573790 5.959451 19 H 4.830716 4.646403 2.699200 4.005715 5.887534 6 7 8 9 10 6 H 0.000000 7 H 2.509825 0.000000 8 H 4.304113 4.955469 0.000000 9 O 3.279319 2.528815 3.812010 0.000000 10 O 4.206262 4.802196 3.184889 2.588014 0.000000 11 S 3.833480 3.758504 2.890569 1.435625 1.422982 12 C 3.471514 2.200189 3.492947 2.567678 4.435255 13 C 3.977797 3.491388 2.194927 2.952753 3.921953 14 C 5.309038 4.662755 2.659047 4.008241 4.746290 15 H 5.939496 5.608702 2.468368 4.699295 4.891298 16 H 6.000350 4.945635 3.738697 4.534125 5.609353 17 C 4.532338 2.668605 4.666194 3.485166 5.609537 18 H 5.514921 3.747079 4.952700 4.263914 6.197877 19 H 4.703977 2.477985 5.611252 3.869928 6.240744 11 12 13 14 15 11 S 0.000000 12 C 3.160459 0.000000 13 C 2.811258 1.488493 0.000000 14 C 3.679404 2.492827 1.342312 0.000000 15 H 4.063434 3.491425 2.136540 1.079503 0.000000 16 H 4.421813 2.780115 2.138555 1.079821 1.799681 17 C 4.247244 1.341477 2.493942 2.968041 4.046580 18 H 4.821678 2.139405 2.784614 2.738218 3.762245 19 H 4.891513 2.134790 3.492134 4.048662 5.127358 16 17 18 19 16 H 0.000000 17 C 2.735605 0.000000 18 H 2.133186 1.080317 0.000000 19 H 3.763544 1.080814 1.802184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223002 0.9173869 0.8469819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7308466330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193745160323E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100904 0.000139873 0.000560664 2 6 -0.003294191 0.000081867 0.004571232 3 6 -0.004846734 -0.001744444 0.004988941 4 6 -0.000408553 -0.000402678 0.000496303 5 1 0.000138700 -0.000033526 -0.000123241 6 1 0.000142488 0.000038029 -0.000082778 7 1 -0.000645242 -0.000206851 0.000630994 8 1 -0.000352921 0.000022345 0.000424816 9 8 0.004424200 0.001722781 -0.006889442 10 8 0.001071719 0.001531144 -0.000023495 11 16 0.005374312 -0.000593617 -0.005528081 12 6 -0.001289167 -0.000610650 0.001665007 13 6 -0.000935648 -0.000519247 0.001376925 14 6 0.000245302 -0.000255830 -0.000712814 15 1 -0.000001866 -0.000018290 -0.000047143 16 1 0.000144661 -0.000003500 -0.000223810 17 6 0.000011865 0.000678704 -0.000769329 18 1 0.000196579 0.000105719 -0.000305524 19 1 -0.000076407 0.000068170 -0.000009225 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889442 RMS 0.002001670 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= -0.0004024315 Current lowest Hessian eigenvalue = 0.0000626172 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007783197 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.51551 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521752 -0.358192 1.756433 2 6 0 0.087972 0.827343 1.246770 3 6 0 -0.836427 -1.595430 0.180034 4 6 0 0.055334 -1.608668 1.204514 5 1 0 1.300650 -0.396645 2.520514 6 1 0 0.518135 -2.529492 1.551220 7 1 0 -1.065693 -2.494655 -0.393048 8 1 0 0.507140 1.774776 1.590838 9 8 0 0.675018 -0.799487 -1.247835 10 8 0 2.719932 0.507506 -0.351426 11 16 0 1.381322 0.367080 -0.810170 12 6 0 -1.628108 -0.384785 -0.137028 13 6 0 -1.116003 0.907553 0.395323 14 6 0 -1.724331 2.085361 0.183260 15 1 0 -1.369033 3.020357 0.589368 16 1 0 -2.625104 2.196508 -0.401881 17 6 0 -2.782552 -0.500684 -0.810826 18 1 0 -3.435064 0.331359 -1.031853 19 1 0 -3.155375 -1.441875 -1.189367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361402 0.000000 3 C 2.420835 2.803974 0.000000 4 C 1.444248 2.436597 1.358297 0.000000 5 H 1.091779 2.142699 3.388514 2.179832 0.000000 6 H 2.180980 3.397952 2.141836 1.087340 2.470000 7 H 3.421216 3.880157 1.090684 2.143333 4.300008 8 H 2.139436 1.091655 3.892791 3.435268 2.491791 9 O 3.040371 3.035498 2.226388 2.655710 3.841113 10 O 3.166148 3.095761 4.165631 3.741554 3.328647 11 S 2.802201 2.472973 3.122556 3.117816 3.418076 12 C 2.864925 2.515767 1.480860 2.476206 3.954781 13 C 2.477291 1.476805 2.527733 2.891053 3.472403 14 C 3.672970 2.449103 3.786371 4.225638 4.557809 15 H 4.043723 2.713733 4.664409 4.882120 4.746834 16 H 4.592114 3.457375 4.232823 4.923882 5.538627 17 C 4.186830 3.773230 2.442882 3.652782 5.270787 18 H 4.889418 4.224914 3.454577 4.576889 5.964586 19 H 4.834601 4.647947 2.697472 4.008383 5.891679 6 7 8 9 10 6 H 0.000000 7 H 2.507967 0.000000 8 H 4.304464 4.963632 0.000000 9 O 3.294273 2.575719 3.835762 0.000000 10 O 4.206106 4.831734 3.205435 2.587171 0.000000 11 S 3.835542 3.788323 2.917300 1.432234 1.421986 12 C 3.472219 2.198501 3.494067 2.590416 4.443827 13 C 3.977409 3.492717 2.194521 2.970136 3.928367 14 C 5.310070 4.662883 2.656539 4.015875 4.746261 15 H 5.940319 5.610036 2.464637 4.705811 4.890720 16 H 6.002469 4.943567 3.736273 4.536786 5.605772 17 C 4.537605 2.664219 4.665595 3.497863 5.612916 18 H 5.521279 3.742773 4.950043 4.268282 6.194996 19 H 4.710457 2.471688 5.611630 3.884326 6.246716 11 12 13 14 15 11 S 0.000000 12 C 3.174128 0.000000 13 C 2.825235 1.488552 0.000000 14 C 3.685712 2.492682 1.342485 0.000000 15 H 4.069770 3.491384 2.136731 1.079527 0.000000 16 H 4.423229 2.779789 2.138767 1.079878 1.799727 17 C 4.253335 1.341707 2.493053 2.965749 4.044293 18 H 4.821616 2.139781 2.783320 2.734890 3.758663 19 H 4.898747 2.134807 3.491431 4.046404 5.125078 16 17 18 19 16 H 0.000000 17 C 2.732558 0.000000 18 H 2.128774 1.080241 0.000000 19 H 3.760207 1.080800 1.802054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143373 0.9116916 0.8442104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2742538336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750895416388E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083424 0.000055253 0.000571139 2 6 -0.003159009 -0.000037044 0.004330817 3 6 -0.004510610 -0.001533815 0.004760847 4 6 -0.000395806 -0.000359905 0.000556974 5 1 0.000123680 -0.000028692 -0.000103386 6 1 0.000113487 0.000026511 -0.000063768 7 1 -0.000629951 -0.000183511 0.000642026 8 1 -0.000360669 0.000009079 0.000431192 9 8 0.004166325 0.001570179 -0.006740952 10 8 0.001102861 0.001602739 0.000016644 11 16 0.005401555 -0.000578524 -0.005523076 12 6 -0.001428053 -0.000592202 0.001789207 13 6 -0.001068255 -0.000531714 0.001537145 14 6 0.000257058 -0.000268129 -0.000760468 15 1 0.000006201 -0.000016170 -0.000064819 16 1 0.000150493 -0.000006942 -0.000228791 17 6 0.000015489 0.000694289 -0.000816241 18 1 0.000201208 0.000104629 -0.000303210 19 1 -0.000069428 0.000073969 -0.000031278 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740952 RMS 0.001950163 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006322136 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.81867 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522054 -0.357693 1.758491 2 6 0 0.077084 0.826899 1.261782 3 6 0 -0.851826 -1.600513 0.196667 4 6 0 0.053752 -1.610094 1.206323 5 1 0 1.306183 -0.397939 2.517014 6 1 0 0.522958 -2.529300 1.549255 7 1 0 -1.091438 -2.502762 -0.367462 8 1 0 0.492459 1.775015 1.608440 9 8 0 0.685849 -0.795304 -1.265348 10 8 0 2.722899 0.511815 -0.351331 11 16 0 1.388385 0.366226 -0.817500 12 6 0 -1.633087 -0.386779 -0.130495 13 6 0 -1.119917 0.905554 0.400912 14 6 0 -1.723422 2.084502 0.180539 15 1 0 -1.368534 3.019838 0.586263 16 1 0 -2.619436 2.196315 -0.411827 17 6 0 -2.782596 -0.498312 -0.813826 18 1 0 -3.427698 0.336746 -1.044755 19 1 0 -3.158070 -1.438881 -1.191235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359403 0.000000 3 C 2.423107 2.808856 0.000000 4 C 1.446619 2.437736 1.356307 0.000000 5 H 1.091711 2.141616 3.389277 2.180783 0.000000 6 H 2.181664 3.397869 2.140600 1.087518 2.468339 7 H 3.424085 3.886710 1.090737 2.141288 4.301054 8 H 2.138185 1.091620 3.897999 3.437023 2.491863 9 O 3.059728 3.064070 2.269426 2.678169 3.853437 10 O 3.170349 3.114764 4.188185 3.748751 3.325980 11 S 2.812529 2.501029 3.148832 3.127770 3.421942 12 C 2.865964 2.517167 1.480052 2.475684 3.955848 13 C 2.476869 1.476514 2.528628 2.890445 3.473174 14 C 3.673746 2.447952 3.786723 4.226182 4.560716 15 H 4.044275 2.712032 4.665449 4.882995 4.750064 16 H 4.593713 3.456513 4.232093 4.924743 5.542449 17 C 4.190144 3.773871 2.442092 3.655398 5.274721 18 H 4.892952 4.224199 3.453870 4.580178 5.969555 19 H 4.838716 4.649438 2.696508 4.011658 5.896119 6 7 8 9 10 6 H 0.000000 7 H 2.506149 0.000000 8 H 4.304830 4.971146 0.000000 9 O 3.309874 2.623044 3.860389 0.000000 10 O 4.207178 4.861801 3.226645 2.587192 0.000000 11 S 3.838563 3.818789 2.944920 1.429433 1.421070 12 C 3.472821 2.197025 3.495024 2.613857 4.453185 13 C 3.976927 3.493970 2.194047 2.988333 3.935497 14 C 5.311004 4.662906 2.654206 4.023488 4.746156 15 H 5.941214 5.611192 2.461245 4.712140 4.889693 16 H 6.004325 4.941464 3.734014 4.539074 5.601942 17 C 4.542659 2.660277 4.664909 3.510297 5.616471 18 H 5.527277 3.738936 4.947291 4.272174 6.192038 19 H 4.716913 2.466052 5.611923 3.898128 6.252716 11 12 13 14 15 11 S 0.000000 12 C 3.188775 0.000000 13 C 2.840243 1.488577 0.000000 14 C 3.692139 2.492414 1.342647 0.000000 15 H 4.075882 3.491241 2.136905 1.079542 0.000000 16 H 4.424526 2.779282 2.138964 1.079927 1.799758 17 C 4.259639 1.341921 2.492174 2.963366 4.041930 18 H 4.821532 2.140091 2.781969 2.731401 3.754911 19 H 4.905950 2.134868 3.490756 4.044034 5.122706 16 17 18 19 16 H 0.000000 17 C 2.729330 0.000000 18 H 2.124119 1.080188 0.000000 19 H 3.756628 1.080782 1.801946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063695 0.9058812 0.8413776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8137114599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.388576544367E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053980 -0.000011711 0.000564361 2 6 -0.002958214 -0.000132553 0.004013797 3 6 -0.004132610 -0.001328028 0.004459639 4 6 -0.000398646 -0.000322146 0.000597909 5 1 0.000108043 -0.000024599 -0.000086919 6 1 0.000086633 0.000017344 -0.000047089 7 1 -0.000594801 -0.000156117 0.000629401 8 1 -0.000353437 -0.000003181 0.000420085 9 8 0.003874598 0.001428440 -0.006445406 10 8 0.001086951 0.001620745 0.000044033 11 16 0.005290330 -0.000562408 -0.005382244 12 6 -0.001508605 -0.000559255 0.001843354 13 6 -0.001153933 -0.000521295 0.001628030 14 6 0.000265826 -0.000271868 -0.000770799 15 1 0.000014896 -0.000013931 -0.000079002 16 1 0.000150510 -0.000010304 -0.000223558 17 6 0.000028178 0.000676686 -0.000825479 18 1 0.000198815 0.000098529 -0.000289688 19 1 -0.000058513 0.000075652 -0.000050422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445406 RMS 0.001862272 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005505715 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.12184 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522249 -0.357500 1.760634 2 6 0 0.066349 0.826178 1.276373 3 6 0 -0.866731 -1.605117 0.213012 4 6 0 0.052113 -1.611432 1.208463 5 1 0 1.311266 -0.399139 2.513898 6 1 0 0.526840 -2.529315 1.547811 7 1 0 -1.117151 -2.510531 -0.341388 8 1 0 0.477451 1.774877 1.626404 9 8 0 0.696466 -0.791304 -1.282966 10 8 0 2.725955 0.516371 -0.351167 11 16 0 1.395657 0.365373 -0.824991 12 6 0 -1.638561 -0.388760 -0.123459 13 6 0 -1.124281 0.903488 0.407074 14 6 0 -1.722438 2.083608 0.177678 15 1 0 -1.367635 3.019396 0.582456 16 1 0 -2.613563 2.196010 -0.421987 17 6 0 -2.782597 -0.495921 -0.816985 18 1 0 -3.420146 0.342121 -1.057710 19 1 0 -3.160412 -1.435706 -1.193945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357736 0.000000 3 C 2.425066 2.812928 0.000000 4 C 1.448539 2.438597 1.354709 0.000000 5 H 1.091644 2.140721 3.390004 2.181577 0.000000 6 H 2.182222 3.397803 2.139596 1.087673 2.467042 7 H 3.426612 3.892486 1.090800 2.139532 4.302074 8 H 2.137067 1.091584 3.902417 3.438411 2.491834 9 O 3.079292 3.092493 2.311672 2.700929 3.866258 10 O 3.174850 3.133428 4.210273 3.756250 3.323868 11 S 2.823268 2.528860 3.174693 3.138120 3.426336 12 C 2.867034 2.518396 1.479344 2.475342 3.956922 13 C 2.476545 1.476230 2.529247 2.889800 3.473820 14 C 3.674695 2.447043 3.786842 4.226685 4.563476 15 H 4.045145 2.710726 4.666210 4.883865 4.753247 16 H 4.595385 3.455834 4.231218 4.925526 5.546034 17 C 4.193482 3.774465 2.441670 3.658194 5.278623 18 H 4.896429 4.223494 3.453463 4.583503 5.974288 19 H 4.842939 4.650868 2.696146 4.015316 5.900718 6 7 8 9 10 6 H 0.000000 7 H 2.504423 0.000000 8 H 4.305193 4.977920 0.000000 9 O 3.326072 2.670491 3.885574 0.000000 10 O 4.209326 4.892003 3.248137 2.587873 0.000000 11 S 3.842427 3.849533 2.973069 1.427064 1.420212 12 C 3.473338 2.195740 3.495833 2.637963 4.463195 13 C 3.976382 3.495107 2.193542 3.007270 3.943235 14 C 5.311834 4.662823 2.652099 4.031092 4.745957 15 H 5.942150 5.612159 2.458251 4.718236 4.888176 16 H 6.005908 4.939360 3.731973 4.541104 5.597915 17 C 4.547453 2.656795 4.664181 3.522538 5.620130 18 H 5.532865 3.735577 4.944544 4.275733 6.189033 19 H 4.723244 2.461101 5.612152 3.911354 6.258609 11 12 13 14 15 11 S 0.000000 12 C 3.204269 0.000000 13 C 2.856158 1.488574 0.000000 14 C 3.698675 2.492052 1.342795 0.000000 15 H 4.081731 3.491023 2.137065 1.079550 0.000000 16 H 4.425775 2.778630 2.139139 1.079970 1.799780 17 C 4.266110 1.342118 2.491321 2.960956 4.039555 18 H 4.821479 2.140341 2.780598 2.727852 3.751100 19 H 4.913021 2.134963 3.490118 4.041620 5.120311 16 17 18 19 16 H 0.000000 17 C 2.726002 0.000000 18 H 2.119345 1.080154 0.000000 19 H 3.752909 1.080759 1.801858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984286 0.8999915 0.8384918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3516189544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146492212212E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014410 -0.000060612 0.000546455 2 6 -0.002726256 -0.000201926 0.003666324 3 6 -0.003758005 -0.001143565 0.004131165 4 6 -0.000417549 -0.000290651 0.000624233 5 1 0.000092841 -0.000021303 -0.000073787 6 1 0.000062813 0.000010363 -0.000032793 7 1 -0.000549399 -0.000128923 0.000601257 8 1 -0.000335978 -0.000013341 0.000397522 9 8 0.003588803 0.001301032 -0.006077891 10 8 0.001041747 0.001597041 0.000060572 11 16 0.005091004 -0.000537316 -0.005156641 12 6 -0.001539131 -0.000518426 0.001840637 13 6 -0.001196093 -0.000494412 0.001657275 14 6 0.000271023 -0.000268832 -0.000748361 15 1 0.000023110 -0.000012156 -0.000088345 16 1 0.000146191 -0.000012993 -0.000210978 17 6 0.000044973 0.000633265 -0.000802729 18 1 0.000191538 0.000089079 -0.000269528 19 1 -0.000046044 0.000073677 -0.000064387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077891 RMS 0.001755633 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005155629 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.42501 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522286 -0.357555 1.762847 2 6 0 0.055799 0.825219 1.290538 3 6 0 -0.881234 -1.609323 0.229116 4 6 0 0.050316 -1.612711 1.210914 5 1 0 1.315930 -0.400279 2.511076 6 1 0 0.529847 -2.529510 1.546859 7 1 0 -1.142619 -2.517898 -0.315088 8 1 0 0.462354 1.774393 1.644462 9 8 0 0.706978 -0.787426 -1.300686 10 8 0 2.729066 0.521129 -0.350952 11 16 0 1.403108 0.364525 -0.832621 12 6 0 -1.644453 -0.390716 -0.116007 13 6 0 -1.129027 0.901386 0.413700 14 6 0 -1.721382 2.082691 0.174758 15 1 0 -1.366316 3.019016 0.578069 16 1 0 -2.607566 2.195608 -0.432159 17 6 0 -2.782544 -0.493576 -0.820233 18 1 0 -3.412493 0.347366 -1.070572 19 1 0 -3.162345 -1.432463 -1.197364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356333 0.000000 3 C 2.426751 2.816317 0.000000 4 C 1.450105 2.439237 1.353412 0.000000 5 H 1.091578 2.139974 3.390672 2.182245 0.000000 6 H 2.182681 3.397739 2.138771 1.087809 2.466023 7 H 3.428819 3.897521 1.090866 2.138022 4.303019 8 H 2.136073 1.091550 3.906145 3.439508 2.491749 9 O 3.099054 3.120754 2.353343 2.724048 3.879464 10 O 3.179640 3.151717 4.231970 3.764094 3.322221 11 S 2.834379 2.556421 3.200247 3.148896 3.431157 12 C 2.868092 2.519469 1.478721 2.475123 3.957970 13 C 2.476280 1.475960 2.529650 2.889132 3.474354 14 C 3.675714 2.446339 3.786789 4.227119 4.566047 15 H 4.046202 2.709755 4.666754 4.884695 4.756316 16 H 4.597028 3.455310 4.230249 4.926188 5.549332 17 C 4.196749 3.775018 2.441517 3.661027 5.282406 18 H 4.899761 4.222823 3.453273 4.586734 5.978726 19 H 4.847142 4.652229 2.696218 4.019140 5.905326 6 7 8 9 10 6 H 0.000000 7 H 2.502823 0.000000 8 H 4.305539 4.983928 0.000000 9 O 3.342864 2.717893 3.911094 0.000000 10 O 4.212440 4.922084 3.269607 2.589045 0.000000 11 S 3.847070 3.880325 3.001448 1.425017 1.419399 12 C 3.473779 2.194623 3.496511 2.662718 4.473737 13 C 3.975796 3.496114 2.193037 3.026899 3.951477 14 C 5.312541 4.662653 2.650241 4.038742 4.745664 15 H 5.943074 5.612948 2.455670 4.724116 4.886172 16 H 6.007214 4.937298 3.730172 4.543021 5.593757 17 C 4.551932 2.653752 4.663450 3.534677 5.623850 18 H 5.537996 3.732669 4.941888 4.279106 6.186016 19 H 4.729329 2.456802 5.612339 3.924080 6.264316 11 12 13 14 15 11 S 0.000000 12 C 3.220489 0.000000 13 C 2.872846 1.488550 0.000000 14 C 3.705313 2.491627 1.342930 0.000000 15 H 4.087307 3.490756 2.137214 1.079553 0.000000 16 H 4.427047 2.777879 2.139291 1.080010 1.799795 17 C 4.272724 1.342298 2.490507 2.958585 4.037233 18 H 4.821507 2.140543 2.779248 2.724345 3.747342 19 H 4.919915 2.135080 3.489521 4.039233 5.117963 16 17 18 19 16 H 0.000000 17 C 2.722670 0.000000 18 H 2.114587 1.080134 0.000000 19 H 3.749162 1.080734 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905315 0.8940476 0.8355539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8892632300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000205 -0.000030 0.000113 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247062513228E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032616 -0.000094343 0.000522853 2 6 -0.002483998 -0.000247345 0.003313872 3 6 -0.003406519 -0.000984506 0.003799710 4 6 -0.000449558 -0.000264761 0.000641308 5 1 0.000078326 -0.000018743 -0.000063180 6 1 0.000041832 0.000005126 -0.000020281 7 1 -0.000500239 -0.000104129 0.000564078 8 1 -0.000312193 -0.000021065 0.000368149 9 8 0.003327653 0.001186617 -0.005684903 10 8 0.000980574 0.001542083 0.000069048 11 16 0.004839027 -0.000499577 -0.004882280 12 6 -0.001529445 -0.000474119 0.001793986 13 6 -0.001201157 -0.000457073 0.001635790 14 6 0.000271376 -0.000260730 -0.000699242 15 1 0.000030016 -0.000011098 -0.000092464 16 1 0.000138796 -0.000014710 -0.000193584 17 6 0.000060920 0.000571895 -0.000754495 18 1 0.000181114 0.000077649 -0.000246050 19 1 -0.000033911 0.000068830 -0.000072316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684903 RMS 0.001640926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005105448 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.72820 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522110 -0.357809 1.765129 2 6 0 0.045460 0.824064 1.304268 3 6 0 -0.895419 -1.613201 0.245014 4 6 0 0.048266 -1.613957 1.213679 5 1 0 1.320174 -0.401384 2.508498 6 1 0 0.531998 -2.529862 1.546409 7 1 0 -1.167715 -2.524836 -0.288749 8 1 0 0.447366 1.773603 1.662392 9 8 0 0.717493 -0.783633 -1.318527 10 8 0 2.732213 0.526045 -0.350699 11 16 0 1.410716 0.363698 -0.840375 12 6 0 -1.650691 -0.392637 -0.108228 13 6 0 -1.134086 0.899277 0.420680 14 6 0 -1.720262 2.081761 0.171861 15 1 0 -1.364591 3.018674 0.573265 16 1 0 -2.601525 2.195137 -0.442158 17 6 0 -2.782439 -0.491339 -0.823493 18 1 0 -3.404812 0.352377 -1.083228 19 1 0 -3.163865 -1.429262 -1.201306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355143 0.000000 3 C 2.428198 2.819137 0.000000 4 C 1.451391 2.439706 1.352351 0.000000 5 H 1.091514 2.139343 3.391270 2.182806 0.000000 6 H 2.183061 3.397672 2.138087 1.087928 2.465209 7 H 3.430733 3.901876 1.090929 2.136727 4.303862 8 H 2.135195 1.091515 3.909280 3.440376 2.491638 9 O 3.119044 3.148869 2.394646 2.747613 3.893002 10 O 3.184726 3.169601 4.253347 3.772329 3.320992 11 S 2.845847 2.583671 3.225594 3.160147 3.436350 12 C 2.869101 2.520403 1.478172 2.474978 3.958961 13 C 2.476043 1.475708 2.529894 2.888451 3.474780 14 C 3.676715 2.445796 3.786616 4.227459 4.568384 15 H 4.047322 2.709044 4.667134 4.885444 4.759190 16 H 4.598559 3.454906 4.229237 4.926702 5.552298 17 C 4.199861 3.775535 2.441542 3.663773 5.285990 18 H 4.902879 4.222204 3.453228 4.589772 5.982821 19 H 4.851202 4.653509 2.696576 4.022940 5.909804 6 7 8 9 10 6 H 0.000000 7 H 2.501370 0.000000 8 H 4.305860 4.989190 0.000000 9 O 3.360295 2.765185 3.936789 0.000000 10 O 4.216460 4.951884 3.290815 2.590568 0.000000 11 S 3.852476 3.911039 3.029806 1.423219 1.418624 12 C 3.474145 2.193657 3.497075 2.688122 4.484709 13 C 3.975185 3.496994 2.192553 3.047191 3.960125 14 C 5.313108 4.662425 2.648633 4.046528 4.745298 15 H 5.943931 5.613585 2.453485 4.729851 4.883719 16 H 6.008243 4.935331 3.728614 4.544995 5.589543 17 C 4.556040 2.651112 4.662749 3.546832 5.627609 18 H 5.542632 3.730169 4.939392 4.282439 6.183028 19 H 4.735046 2.453091 5.612495 3.936435 6.269808 11 12 13 14 15 11 S 0.000000 12 C 3.237328 0.000000 13 C 2.890177 1.488510 0.000000 14 C 3.712060 2.491171 1.343049 0.000000 15 H 4.092628 3.490462 2.137349 1.079552 0.000000 16 H 4.428411 2.777079 2.139421 1.080045 1.799806 17 C 4.279476 1.342460 2.489748 2.956313 4.035023 18 H 4.821661 2.140704 2.777956 2.720979 3.743743 19 H 4.926638 2.135207 3.488973 4.036937 5.115723 16 17 18 19 16 H 0.000000 17 C 2.719430 0.000000 18 H 2.109978 1.080124 0.000000 19 H 3.745504 1.080708 1.801732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826864 0.8880645 0.8325595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4271244468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340331197634E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084125 -0.000116570 0.000498024 2 6 -0.002243594 -0.000273065 0.002970047 3 6 -0.003084672 -0.000849357 0.003477555 4 6 -0.000490479 -0.000243499 0.000653609 5 1 0.000064517 -0.000016790 -0.000054182 6 1 0.000023232 0.000001151 -0.000008887 7 1 -0.000451222 -0.000082536 0.000522456 8 1 -0.000284938 -0.000026419 0.000335215 9 8 0.003097965 0.001083178 -0.005293442 10 8 0.000912447 0.001464803 0.000072125 11 16 0.004559077 -0.000449501 -0.004584243 12 6 -0.001489045 -0.000429218 0.001715014 13 6 -0.001176563 -0.000414343 0.001575183 14 6 0.000265536 -0.000249089 -0.000630137 15 1 0.000035113 -0.000010744 -0.000091730 16 1 0.000129260 -0.000015425 -0.000173395 17 6 0.000072091 0.000500077 -0.000687344 18 1 0.000168793 0.000065335 -0.000221409 19 1 -0.000023393 0.000062013 -0.000074457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293442 RMS 0.001524673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005222942 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.03139 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521670 -0.358227 1.767488 2 6 0 0.035359 0.822750 1.317543 3 6 0 -0.909355 -1.616808 0.260729 4 6 0 0.045875 -1.615189 1.216773 5 1 0 1.323974 -0.402477 2.506146 6 1 0 0.533278 -2.530357 1.546503 7 1 0 -1.192369 -2.531347 -0.262507 8 1 0 0.432652 1.772544 1.680004 9 8 0 0.728121 -0.779897 -1.336526 10 8 0 2.735386 0.531076 -0.350417 11 16 0 1.418464 0.362911 -0.848242 12 6 0 -1.657207 -0.394513 -0.100204 13 6 0 -1.139388 0.897183 0.427906 14 6 0 -1.719101 2.080823 0.169074 15 1 0 -1.362497 3.018340 0.568226 16 1 0 -2.595518 2.194627 -0.451819 17 6 0 -2.782299 -0.489260 -0.826688 18 1 0 -3.397172 0.357075 -1.095595 19 1 0 -3.165009 -1.426205 -1.205557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354125 0.000000 3 C 2.429441 2.821487 0.000000 4 C 1.452453 2.440044 1.351476 0.000000 5 H 1.091452 2.138805 3.391793 2.183275 0.000000 6 H 2.183374 3.397599 2.137516 1.088033 2.464547 7 H 3.432384 3.905617 1.090988 2.135618 4.304592 8 H 2.134423 1.091480 3.911909 3.441063 2.491522 9 O 3.139320 3.176866 2.435768 2.771734 3.906868 10 O 3.190128 3.187053 4.274464 3.781006 3.320174 11 S 2.857678 2.610566 3.250823 3.171935 3.441899 12 C 2.870034 2.521214 1.477688 2.474867 3.959870 13 C 2.475813 1.475475 2.530023 2.887763 3.475105 14 C 3.677627 2.445374 3.786366 4.227684 4.570447 15 H 4.048397 2.708522 4.667386 4.886074 4.761791 16 H 4.599918 3.454591 4.228228 4.927053 5.554900 17 C 4.202753 3.776016 2.441672 3.666336 5.289310 18 H 4.905734 4.221654 3.453269 4.592542 5.986542 19 H 4.855016 4.654696 2.697091 4.026559 5.914029 6 7 8 9 10 6 H 0.000000 7 H 2.500074 0.000000 8 H 4.306148 4.993749 0.000000 9 O 3.378450 2.812361 3.962539 0.000000 10 O 4.221369 4.981307 3.311561 2.592330 0.000000 11 S 3.858674 3.941607 3.057927 1.421621 1.417882 12 C 3.474435 2.192824 3.497541 2.714185 4.496020 13 C 3.974557 3.497756 2.192104 3.068128 3.969093 14 C 5.313521 4.662169 2.647260 4.054558 4.744896 15 H 5.944664 5.614097 2.451657 4.735543 4.880884 16 H 6.009004 4.933508 3.727283 4.547205 5.585357 17 C 4.559733 2.648830 4.662100 3.559136 5.631409 18 H 5.546745 3.728026 4.937111 4.285884 6.180116 19 H 4.740286 2.449897 5.612632 3.948586 6.275100 11 12 13 14 15 11 S 0.000000 12 C 3.254690 0.000000 13 C 2.908025 1.488461 0.000000 14 C 3.718934 2.490709 1.343154 0.000000 15 H 4.097735 3.490160 2.137469 1.079549 0.000000 16 H 4.429942 2.776276 2.139530 1.080077 1.799814 17 C 4.286383 1.342605 2.489053 2.954194 4.032974 18 H 4.821989 2.140833 2.776753 2.717834 3.740392 19 H 4.933239 2.135336 3.488477 4.034788 5.113642 16 17 18 19 16 H 0.000000 17 C 2.716370 0.000000 18 H 2.105635 1.080122 0.000000 19 H 3.742041 1.080682 1.801688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748968 0.8820499 0.8295002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9651408678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426371433201E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137233 -0.000130755 0.000475260 2 6 -0.002011843 -0.000283615 0.002641905 3 6 -0.002792701 -0.000734658 0.003170449 4 6 -0.000536049 -0.000226032 0.000664370 5 1 0.000051429 -0.000015334 -0.000046058 6 1 0.000006637 -0.000001961 0.000001864 7 1 -0.000404446 -0.000064228 0.000479343 8 1 -0.000256167 -0.000029648 0.000300868 9 8 0.002899913 0.000989093 -0.004917842 10 8 0.000843002 0.001372696 0.000071985 11 16 0.004268230 -0.000389871 -0.004279680 12 6 -0.001426311 -0.000385553 0.001613752 13 6 -0.001129591 -0.000370139 0.001486468 14 6 0.000252487 -0.000235188 -0.000547692 15 1 0.000038178 -0.000010924 -0.000086996 16 1 0.000118242 -0.000015285 -0.000151922 17 6 0.000075985 0.000424331 -0.000607471 18 1 0.000155415 0.000052993 -0.000196857 19 1 -0.000015180 0.000054080 -0.000071746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917842 RMS 0.001410873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005417251 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.33458 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520916 -0.358784 1.769943 2 6 0 0.025524 0.821309 1.330335 3 6 0 -0.923093 -1.620188 0.276272 4 6 0 0.043064 -1.616423 1.220228 5 1 0 1.327287 -0.403574 2.504037 6 1 0 0.533645 -2.530989 1.547211 7 1 0 -1.216536 -2.537441 -0.236469 8 1 0 0.418358 1.771255 1.697124 9 8 0 0.738964 -0.776204 -1.354722 10 8 0 2.738579 0.536180 -0.350111 11 16 0 1.426342 0.362189 -0.856215 12 6 0 -1.663939 -0.396340 -0.092019 13 6 0 -1.144869 0.895123 0.435276 14 6 0 -1.717929 2.079883 0.166479 15 1 0 -1.360100 3.017985 0.563137 16 1 0 -2.589628 2.194106 -0.460992 17 6 0 -2.782155 -0.487382 -0.829742 18 1 0 -3.389642 0.361397 -1.107593 19 1 0 -3.165851 -1.423373 -1.209902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353251 0.000000 3 C 2.430505 2.823444 0.000000 4 C 1.453336 2.440281 1.350750 0.000000 5 H 1.091391 2.138341 3.392241 2.183667 0.000000 6 H 2.183632 3.397518 2.137037 1.088126 2.463997 7 H 3.433799 3.908810 1.091038 2.134673 4.305206 8 H 2.133750 1.091444 3.914103 3.441605 2.491414 9 O 3.159955 3.204774 2.476869 2.796535 3.921096 10 O 3.195876 3.204040 4.295360 3.790181 3.319796 11 S 2.869896 2.637060 3.276002 3.184333 3.447825 12 C 2.870872 2.521913 1.477260 2.474763 3.960681 13 C 2.475572 1.475262 2.530071 2.887074 3.475334 14 C 3.678399 2.445035 3.786073 4.227784 4.572207 15 H 4.049342 2.708123 4.667539 4.886551 4.764054 16 H 4.601065 3.454337 4.227261 4.927240 5.557118 17 C 4.205374 3.776462 2.441849 3.668646 5.292317 18 H 4.908293 4.221181 3.453350 4.594996 5.989864 19 H 4.858505 4.655779 2.697668 4.029879 5.917907 6 7 8 9 10 6 H 0.000000 7 H 2.498937 0.000000 8 H 4.306399 4.997652 0.000000 9 O 3.397446 2.859445 3.988245 0.000000 10 O 4.227185 5.010289 3.331668 2.594235 0.000000 11 S 3.865727 3.971994 3.085618 1.420189 1.417174 12 C 3.474647 2.192111 3.497923 2.740923 4.507590 13 C 3.973922 3.498410 2.191700 3.089702 3.978297 14 C 5.313769 4.661914 2.646101 4.062956 4.744508 15 H 5.945232 5.614512 2.450138 4.741321 4.877761 16 H 6.009512 4.931869 3.726157 4.549838 5.581291 17 C 4.562977 2.646862 4.661521 3.571737 5.635266 18 H 5.550321 3.726193 4.935079 4.289592 6.177332 19 H 4.744971 2.447151 5.612753 3.960730 6.280237 11 12 13 14 15 11 S 0.000000 12 C 3.272491 0.000000 13 C 2.926277 1.488405 0.000000 14 C 3.725965 2.490264 1.343244 0.000000 15 H 4.102691 3.489866 2.137572 1.079544 0.000000 16 H 4.431719 2.775509 2.139621 1.080104 1.799821 17 C 4.293474 1.342732 2.488432 2.952267 4.031122 18 H 4.822540 2.140936 2.775665 2.714973 3.737357 19 H 4.939793 2.135462 3.488037 4.032828 5.111757 16 17 18 19 16 H 0.000000 17 C 2.713562 0.000000 18 H 2.101651 1.080124 0.000000 19 H 3.738857 1.080659 1.801653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671649 0.8760051 0.8263649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5029303247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505443712018E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189396 -0.000139733 0.000456615 2 6 -0.001792390 -0.000282988 0.002333054 3 6 -0.002528247 -0.000636737 0.002880640 4 6 -0.000582428 -0.000211712 0.000675486 5 1 0.000039130 -0.000014292 -0.000038333 6 1 -0.000008181 -0.000004507 0.000012217 7 1 -0.000360887 -0.000048974 0.000436489 8 1 -0.000227166 -0.000031051 0.000266500 9 8 0.002730141 0.000903265 -0.004564448 10 8 0.000775505 0.001271940 0.000070264 11 16 0.003978126 -0.000324631 -0.003980044 12 6 -0.001348251 -0.000344240 0.001498630 13 6 -0.001066772 -0.000327257 0.001379385 14 6 0.000231827 -0.000220045 -0.000457979 15 1 0.000039222 -0.000011403 -0.000079323 16 1 0.000106187 -0.000014527 -0.000130277 17 6 0.000071557 0.000349838 -0.000520344 18 1 0.000141513 0.000041278 -0.000173105 19 1 -0.000009490 0.000045775 -0.000065426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564448 RMS 0.001301956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005627615 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.63776 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519802 -0.359464 1.772525 2 6 0 0.015986 0.819769 1.342610 3 6 0 -0.936665 -1.623373 0.291639 4 6 0 0.039761 -1.617675 1.224081 5 1 0 1.330062 -0.404695 2.502209 6 1 0 0.533042 -2.531758 1.548621 7 1 0 -1.240181 -2.543131 -0.210734 8 1 0 0.404618 1.769775 1.713586 9 8 0 0.750119 -0.772544 -1.373154 10 8 0 2.741793 0.541318 -0.349783 11 16 0 1.434341 0.361550 -0.864292 12 6 0 -1.670829 -0.398112 -0.083748 13 6 0 -1.150466 0.893110 0.442697 14 6 0 -1.716791 2.078942 0.164152 15 1 0 -1.357482 3.017584 0.558172 16 1 0 -2.583949 2.193594 -0.469541 17 6 0 -2.782046 -0.485731 -0.832579 18 1 0 -3.382292 0.365305 -1.119147 19 1 0 -3.166485 -1.420825 -1.214134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352497 0.000000 3 C 2.431416 2.825070 0.000000 4 C 1.454072 2.440440 1.350143 0.000000 5 H 1.091333 2.137938 3.392617 2.183990 0.000000 6 H 2.183843 3.397428 2.136634 1.088209 2.463528 7 H 3.435004 3.911512 1.091080 2.133872 4.305708 8 H 2.133166 1.091407 3.915919 3.442028 2.491323 9 O 3.181034 3.232613 2.518072 2.822143 3.935746 10 O 3.202006 3.220520 4.316059 3.799906 3.319907 11 S 2.882542 2.663102 3.301177 3.197420 3.454177 12 C 2.871604 2.522514 1.476881 2.474646 3.961385 13 C 2.475314 1.475070 2.530062 2.886389 3.475472 14 C 3.678999 2.444749 3.785761 4.227754 4.573650 15 H 4.050099 2.707794 4.667613 4.886855 4.765938 16 H 4.601981 3.454120 4.226367 4.927269 5.558947 17 C 4.207696 3.776871 2.442033 3.670660 5.294980 18 H 4.910539 4.220791 3.453440 4.597105 5.992779 19 H 4.861618 4.656750 2.698236 4.032822 5.921373 6 7 8 9 10 6 H 0.000000 7 H 2.497954 0.000000 8 H 4.306610 5.000952 0.000000 9 O 3.417415 2.906456 4.013816 0.000000 10 O 4.233948 5.038777 3.350967 2.596207 0.000000 11 S 3.873722 4.002172 3.112697 1.418898 1.416499 12 C 3.474784 2.191504 3.498231 2.768349 4.519352 13 C 3.973284 3.498967 2.191343 3.111903 3.987664 14 C 5.313855 4.661679 2.645129 4.071846 4.744196 15 H 5.945609 5.614849 2.448879 4.747323 4.874457 16 H 6.009788 4.930442 3.725211 4.553076 5.577445 17 C 4.565758 2.645172 4.661018 3.584783 5.639213 18 H 5.553359 3.724628 4.933315 4.293721 6.174733 19 H 4.749051 2.444797 5.612864 3.973077 6.285289 11 12 13 14 15 11 S 0.000000 12 C 3.290656 0.000000 13 C 2.944827 1.488347 0.000000 14 C 3.733198 2.489852 1.343320 0.000000 15 H 4.107578 3.489588 2.137658 1.079539 0.000000 16 H 4.433832 2.774808 2.139699 1.080127 1.799826 17 C 4.300792 1.342843 2.487887 2.950557 4.029489 18 H 4.823372 2.141019 2.774704 2.712435 3.734681 19 H 4.946397 2.135579 3.487652 4.031086 5.110091 16 17 18 19 16 H 0.000000 17 C 2.711055 0.000000 18 H 2.098090 1.080129 0.000000 19 H 3.736012 1.080638 1.801625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594934 0.8699283 0.8231408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0399754312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577919608514E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238523 -0.000145613 0.000442985 2 6 -0.001587088 -0.000274408 0.002045378 3 6 -0.002288250 -0.000552401 0.002608587 4 6 -0.000626338 -0.000199999 0.000687615 5 1 0.000027727 -0.000013602 -0.000030755 6 1 -0.000021325 -0.000006668 0.000022218 7 1 -0.000320897 -0.000036451 0.000394865 8 1 -0.000198787 -0.000030927 0.000233039 9 8 0.002583591 0.000824908 -0.004234748 10 8 0.000711633 0.001167504 0.000068084 11 16 0.003696512 -0.000257860 -0.003692703 12 6 -0.001260483 -0.000305918 0.001376520 13 6 -0.000993690 -0.000287485 0.001262100 14 6 0.000203848 -0.000204406 -0.000366212 15 1 0.000038412 -0.000011965 -0.000069796 16 1 0.000093444 -0.000013396 -0.000109252 17 6 0.000058986 0.000280358 -0.000430631 18 1 0.000127429 0.000030657 -0.000150531 19 1 -0.000006201 0.000037672 -0.000056763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234748 RMS 0.001199323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005811817 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.94094 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518288 -0.360256 1.775269 2 6 0 0.006780 0.818153 1.354324 3 6 0 -0.950086 -1.626383 0.306816 4 6 0 0.035906 -1.618960 1.228380 5 1 0 1.332244 -0.405853 2.500720 6 1 0 0.531409 -2.532667 1.550830 7 1 0 -1.263265 -2.548428 -0.185401 8 1 0 0.391559 1.768141 1.729229 9 8 0 0.761666 -0.768912 -1.391854 10 8 0 2.745028 0.546457 -0.349430 11 16 0 1.442458 0.361015 -0.872476 12 6 0 -1.677826 -0.399825 -0.075463 13 6 0 -1.156122 0.891153 0.450085 14 6 0 -1.715739 2.078000 0.162161 15 1 0 -1.354743 3.017118 0.553484 16 1 0 -2.578583 2.193102 -0.477345 17 6 0 -2.782019 -0.484323 -0.835133 18 1 0 -3.375198 0.368778 -1.130176 19 1 0 -3.167021 -1.418598 -1.218073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351844 0.000000 3 C 2.432191 2.826415 0.000000 4 C 1.454687 2.440538 1.349635 0.000000 5 H 1.091276 2.137585 3.392925 2.184255 0.000000 6 H 2.184013 3.397328 2.136293 1.088282 2.463121 7 H 3.436023 3.913775 1.091112 2.133198 4.306106 8 H 2.132664 1.091369 3.917406 3.442353 2.491253 9 O 3.202639 3.260387 2.559459 2.848672 3.950887 10 O 3.208558 3.236448 4.336561 3.810230 3.320573 11 S 2.895664 2.688640 3.326371 3.211274 3.461024 12 C 2.872227 2.523026 1.476546 2.474504 3.961979 13 C 2.475033 1.474897 2.530013 2.885713 3.475529 14 C 3.679414 2.444493 3.785447 4.227599 4.574778 15 H 4.050637 2.707497 4.667622 4.886983 4.767428 16 H 4.602664 3.453926 4.225563 4.927156 5.560397 17 C 4.209705 3.777244 2.442197 3.672354 5.297286 18 H 4.912467 4.220481 3.453517 4.598860 5.995288 19 H 4.864327 4.657606 2.698751 4.035345 5.924395 6 7 8 9 10 6 H 0.000000 7 H 2.497119 0.000000 8 H 4.306778 5.003701 0.000000 9 O 3.438494 2.953397 4.039156 0.000000 10 O 4.241710 5.066719 3.369296 2.598186 0.000000 11 S 3.882759 4.032105 3.138990 1.417733 1.415859 12 C 3.474847 2.190991 3.498477 2.796468 4.531242 13 C 3.972649 3.499434 2.191035 3.134719 3.997126 14 C 5.313787 4.661478 2.644319 4.081349 4.744028 15 H 5.945787 5.615124 2.447834 4.753688 4.871093 16 H 6.009862 4.929240 3.724420 4.557096 5.573925 17 C 4.568078 2.643727 4.660595 3.598421 5.643285 18 H 5.555875 3.723298 4.931823 4.298425 6.172382 19 H 4.752510 2.442788 5.612965 3.985834 6.290334 11 12 13 14 15 11 S 0.000000 12 C 3.309121 0.000000 13 C 2.963584 1.488287 0.000000 14 C 3.740684 2.489482 1.343383 0.000000 15 H 4.112490 3.489334 2.137725 1.079534 0.000000 16 H 4.436377 2.774192 2.139764 1.080146 1.799831 17 C 4.308387 1.342937 2.487420 2.949076 4.028084 18 H 4.824549 2.141084 2.773878 2.710236 3.732379 19 H 4.953156 2.135686 3.487321 4.029573 5.108653 16 17 18 19 16 H 0.000000 17 C 2.708875 0.000000 18 H 2.094981 1.080135 0.000000 19 H 3.733539 1.080619 1.801603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518870 0.8638161 0.8198145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5757760978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644232572995E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282972 -0.000149752 0.000434297 2 6 -0.001396882 -0.000260396 0.001779949 3 6 -0.002069731 -0.000479152 0.002353981 4 6 -0.000665130 -0.000190403 0.000700382 5 1 0.000017325 -0.000013207 -0.000023253 6 1 -0.000032820 -0.000008537 0.000031754 7 1 -0.000284507 -0.000026367 0.000354983 8 1 -0.000171617 -0.000029584 0.000201134 9 8 0.002454654 0.000753367 -0.003927421 10 8 0.000652026 0.001063248 0.000066119 11 16 0.003428344 -0.000193172 -0.003422128 12 6 -0.001167428 -0.000270853 0.001252790 13 6 -0.000914911 -0.000251786 0.001141178 14 6 0.000169513 -0.000188769 -0.000276596 15 1 0.000036024 -0.000012435 -0.000059361 16 1 0.000080322 -0.000012101 -0.000089415 17 6 0.000039369 0.000218293 -0.000342163 18 1 0.000113403 0.000021420 -0.000129357 19 1 -0.000004982 0.000030187 -0.000046872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927421 RMS 0.001103674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005939675 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.24412 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516341 -0.361155 1.778215 2 6 0 -0.002056 0.816481 1.365437 3 6 0 -0.963354 -1.629235 0.321771 4 6 0 0.031452 -1.620288 1.233167 5 1 0 1.333781 -0.407067 2.499636 6 1 0 0.528691 -2.533724 1.553933 7 1 0 -1.285745 -2.553344 -0.160580 8 1 0 0.379298 1.766393 1.743905 9 8 0 0.773670 -0.765307 -1.410835 10 8 0 2.748285 0.551565 -0.349048 11 16 0 1.450690 0.360597 -0.880768 12 6 0 -1.684881 -0.401476 -0.067227 13 6 0 -1.161786 0.889259 0.457365 14 6 0 -1.714832 2.077056 0.160562 15 1 0 -1.351992 3.016573 0.549200 16 1 0 -2.573636 2.192633 -0.484296 17 6 0 -2.782127 -0.483161 -0.837341 18 1 0 -3.368437 0.371813 -1.140597 19 1 0 -3.167573 -1.416707 -1.221564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351277 0.000000 3 C 2.432849 2.827519 0.000000 4 C 1.455201 2.440587 1.349208 0.000000 5 H 1.091222 2.137274 3.393173 2.184470 0.000000 6 H 2.184150 3.397219 2.136006 1.088348 2.462762 7 H 3.436878 3.915649 1.091135 2.132635 4.306410 8 H 2.132234 1.091330 3.918606 3.442595 2.491204 9 O 3.224841 3.288083 2.601067 2.876218 3.966591 10 O 3.215569 3.251772 4.356851 3.821196 3.321866 11 S 2.909317 2.713621 3.351588 3.225968 3.468445 12 C 2.872744 2.523459 1.476249 2.474333 3.962466 13 C 2.474730 1.474742 2.529935 2.885050 3.475512 14 C 3.679648 2.444254 3.785143 4.227333 4.575607 15 H 4.050950 2.707208 4.667580 4.886943 4.768531 16 H 4.603124 3.453742 4.224859 4.926920 5.561493 17 C 4.211402 3.777578 2.442326 3.673729 5.299236 18 H 4.914083 4.220244 3.453569 4.600269 5.997400 19 H 4.866630 4.658348 2.699191 4.037439 5.926963 6 7 8 9 10 6 H 0.000000 7 H 2.496420 0.000000 8 H 4.306903 5.005952 0.000000 9 O 3.460804 3.000234 4.064162 0.000000 10 O 4.250523 5.094053 3.386497 2.600125 0.000000 11 S 3.892935 4.061748 3.164340 1.416681 1.415256 12 C 3.474843 2.190561 3.498670 2.825266 4.543201 13 C 3.972025 3.499819 2.190774 3.158124 4.006619 14 C 5.313584 4.661315 2.643647 4.091572 4.744075 15 H 5.945776 5.615350 2.446964 4.760545 4.867791 16 H 6.009764 4.928261 3.723759 4.562055 5.570839 17 C 4.569957 2.642503 4.660250 3.612782 5.647526 18 H 5.557899 3.722175 4.930591 4.303849 6.170345 19 H 4.755363 2.441088 5.613059 3.999193 6.295456 11 12 13 14 15 11 S 0.000000 12 C 3.327824 0.000000 13 C 2.982468 1.488228 0.000000 14 C 3.748484 2.489158 1.343434 0.000000 15 H 4.117529 3.489106 2.137775 1.079530 0.000000 16 H 4.439454 2.773669 2.139821 1.080159 1.799835 17 C 4.316312 1.343017 2.487027 2.947820 4.026900 18 H 4.826139 2.141136 2.773183 2.708372 3.730446 19 H 4.960172 2.135782 3.487042 4.028289 5.107438 16 17 18 19 16 H 0.000000 17 C 2.707025 0.000000 18 H 2.092326 1.080142 0.000000 19 H 3.731443 1.080604 1.801585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443530 0.8576659 0.8163731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1099669200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704844414952E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321564 -0.000152910 0.000429743 2 6 -0.001222276 -0.000242909 0.001537454 3 6 -0.001870161 -0.000415146 0.002116302 4 6 -0.000696736 -0.000182391 0.000712653 5 1 0.000008022 -0.000013049 -0.000015874 6 1 -0.000042654 -0.000010135 0.000040623 7 1 -0.000251601 -0.000018400 0.000317134 8 1 -0.000146097 -0.000027336 0.000171272 9 8 0.002337897 0.000687978 -0.003639728 10 8 0.000596709 0.000962032 0.000064672 11 16 0.003176544 -0.000133372 -0.003170740 12 6 -0.001072483 -0.000239094 0.001131434 13 6 -0.000834097 -0.000220513 0.001021635 14 6 0.000130350 -0.000173422 -0.000192302 15 1 0.000032394 -0.000012695 -0.000048776 16 1 0.000067141 -0.000010788 -0.000071155 17 6 0.000014376 0.000164868 -0.000257964 18 1 0.000099628 0.000013707 -0.000109730 19 1 -0.000005390 0.000023575 -0.000036655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639728 RMS 0.001015220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005993284 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.54729 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513936 -0.362160 1.781405 2 6 0 -0.010490 0.814773 1.375909 3 6 0 -0.976455 -1.631938 0.336464 4 6 0 0.026367 -1.621673 1.238482 5 1 0 1.334627 -0.408351 2.499026 6 1 0 0.524846 -2.534935 1.558011 7 1 0 -1.307567 -2.557887 -0.136386 8 1 0 0.367940 1.764568 1.757480 9 8 0 0.786174 -0.761729 -1.430091 10 8 0 2.751564 0.556615 -0.348633 11 16 0 1.459037 0.360306 -0.889177 12 6 0 -1.691948 -0.403064 -0.059100 13 6 0 -1.167412 0.887432 0.464476 14 6 0 -1.714132 2.076108 0.159402 15 1 0 -1.349340 3.015945 0.545422 16 1 0 -2.569216 2.192182 -0.490307 17 6 0 -2.782419 -0.482239 -0.839151 18 1 0 -3.362089 0.374424 -1.150326 19 1 0 -3.168253 -1.415150 -1.224489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350784 0.000000 3 C 2.433404 2.828414 0.000000 4 C 1.455631 2.440596 1.348848 0.000000 5 H 1.091168 2.136998 3.393367 2.184643 0.000000 6 H 2.184257 3.397100 2.135763 1.088407 2.462441 7 H 3.437589 3.917178 1.091148 2.132168 4.306634 8 H 2.131867 1.091291 3.919558 3.442769 2.491175 9 O 3.247688 3.315670 2.642885 2.904839 3.982918 10 O 3.223071 3.266440 4.376899 3.832828 3.323857 11 S 2.923557 2.738004 3.376812 3.241561 3.476526 12 C 2.873161 2.523822 1.475986 2.474133 3.962852 13 C 2.474411 1.474604 2.529837 2.884406 3.475434 14 C 3.679718 2.444024 3.784854 4.226976 4.576167 15 H 4.051055 2.706915 4.667497 4.886758 4.769282 16 H 4.603386 3.453564 4.224255 4.926586 5.562273 17 C 4.212800 3.777873 2.442414 3.674799 5.300845 18 H 4.915401 4.220070 3.453590 4.601352 5.999137 19 H 4.868542 4.658980 2.699546 4.039118 5.929092 6 7 8 9 10 6 H 0.000000 7 H 2.495846 0.000000 8 H 4.306987 5.007761 0.000000 9 O 3.484438 3.046901 4.088729 0.000000 10 O 4.260428 5.120715 3.402429 2.601988 0.000000 11 S 3.904340 4.091045 3.188611 1.415732 1.414691 12 C 3.474781 2.190202 3.498818 2.854706 4.555174 13 C 3.971417 3.500129 2.190555 3.182077 4.016087 14 C 5.313271 4.661190 2.643091 4.102601 4.744407 15 H 5.945602 5.615534 2.446238 4.768008 4.864674 16 H 6.009531 4.927492 3.723209 4.568088 5.568290 17 C 4.571428 2.641474 4.659978 3.627972 5.651972 18 H 5.559472 3.721234 4.929599 4.310128 6.168684 19 H 4.757647 2.439665 5.613145 4.013318 6.300731 11 12 13 14 15 11 S 0.000000 12 C 3.346711 0.000000 13 C 3.001412 1.488170 0.000000 14 C 3.756660 2.488881 1.343475 0.000000 15 H 4.122800 3.488904 2.137807 1.079528 0.000000 16 H 4.443162 2.773236 2.139869 1.080169 1.799839 17 C 4.324620 1.343084 2.486703 2.946775 4.025923 18 H 4.828215 2.141176 2.772611 2.706820 3.728854 19 H 4.967544 2.135867 3.486811 4.027220 5.106431 16 17 18 19 16 H 0.000000 17 C 2.705489 0.000000 18 H 2.090099 1.080148 0.000000 19 H 3.729707 1.080591 1.801569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369017 0.8514770 0.8128052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6423979701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760221312748E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353543 -0.000155317 0.000428075 2 6 -0.001063559 -0.000223503 0.001318369 3 6 -0.001687495 -0.000359017 0.001895113 4 6 -0.000719691 -0.000175415 0.000722835 5 1 -0.000000123 -0.000013058 -0.000008740 6 1 -0.000050808 -0.000011430 0.000048566 7 1 -0.000221998 -0.000012298 0.000281500 8 1 -0.000122577 -0.000024508 0.000143818 9 8 0.002228523 0.000627996 -0.003368472 10 8 0.000545374 0.000865844 0.000063767 11 16 0.002942555 -0.000080320 -0.002939518 12 6 -0.000978248 -0.000210536 0.001015289 13 6 -0.000754117 -0.000193564 0.000907119 14 6 0.000088282 -0.000158515 -0.000115532 15 1 0.000027885 -0.000012694 -0.000038595 16 1 0.000054244 -0.000009541 -0.000054715 17 6 -0.000014030 0.000120387 -0.000180331 18 1 0.000086275 0.000007536 -0.000091766 19 1 -0.000006950 0.000017953 -0.000026782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368472 RMS 0.000933823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962128 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.85045 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511057 -0.363268 1.784876 2 6 0 -0.018492 0.813043 1.385710 3 6 0 -0.989363 -1.634499 0.350849 4 6 0 0.020637 -1.623120 1.244350 5 1 0 1.334748 -0.409719 2.498956 6 1 0 0.519857 -2.536304 1.563126 7 1 0 -1.328678 -2.562068 -0.112937 8 1 0 0.357564 1.762701 1.769850 9 8 0 0.799198 -0.758186 -1.449593 10 8 0 2.754862 0.561586 -0.348177 11 16 0 1.467502 0.360148 -0.897711 12 6 0 -1.698988 -0.404585 -0.051131 13 6 0 -1.172961 0.885675 0.471369 14 6 0 -1.713697 2.075153 0.158714 15 1 0 -1.346898 3.015234 0.542226 16 1 0 -2.565421 2.191738 -0.495315 17 6 0 -2.782944 -0.481540 -0.840524 18 1 0 -3.356230 0.376636 -1.159285 19 1 0 -3.169160 -1.413909 -1.226760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350356 0.000000 3 C 2.433869 2.829132 0.000000 4 C 1.455990 2.440575 1.348545 0.000000 5 H 1.091116 2.136754 3.393514 2.184780 0.000000 6 H 2.184339 3.396973 2.135559 1.088459 2.462152 7 H 3.438174 3.918406 1.091154 2.131784 4.306789 8 H 2.131555 1.091252 3.920299 3.442884 2.491162 9 O 3.271204 3.343101 2.684858 2.934552 3.999910 10 O 3.231088 3.280409 4.396663 3.845135 3.326608 11 S 2.938433 2.761758 3.402014 3.258096 3.485349 12 C 2.873487 2.524124 1.475751 2.473906 3.963145 13 C 2.474080 1.474481 2.529725 2.883787 3.475306 14 C 3.679651 2.443801 3.784586 4.226552 4.576498 15 H 4.050982 2.706617 4.667384 4.886457 4.769729 16 H 4.603481 3.453390 4.223747 4.926182 5.562782 17 C 4.213924 3.778129 2.442461 3.675592 5.302138 18 H 4.916446 4.219946 3.453581 4.602142 6.000529 19 H 4.870092 4.659510 2.699820 4.040416 5.930813 6 7 8 9 10 6 H 0.000000 7 H 2.495382 0.000000 8 H 4.307031 5.009184 0.000000 9 O 3.509446 3.093298 4.112752 0.000000 10 O 4.271446 5.146635 3.416979 2.603755 0.000000 11 S 3.917037 4.119932 3.211697 1.414877 1.414164 12 C 3.474669 2.189904 3.498930 2.884729 4.567110 13 C 3.970831 3.500370 2.190373 3.206522 4.025478 14 C 5.312878 4.661100 2.642633 4.114499 4.745086 15 H 5.945300 5.615681 2.445627 4.776167 4.861855 16 H 6.009201 4.926907 3.722752 4.575298 5.566367 17 C 4.572536 2.640619 4.659770 3.644068 5.656660 18 H 5.560646 3.720455 4.928821 4.317369 6.167458 19 H 4.759421 2.438492 5.613226 4.028336 6.306229 11 12 13 14 15 11 S 0.000000 12 C 3.365735 0.000000 13 C 3.020365 1.488113 0.000000 14 C 3.765276 2.488645 1.343506 0.000000 15 H 4.128408 3.488726 2.137826 1.079526 0.000000 16 H 4.447596 2.772886 2.139912 1.080175 1.799843 17 C 4.333359 1.343140 2.486440 2.945919 4.025128 18 H 4.830847 2.141206 2.772150 2.705548 3.727567 19 H 4.975358 2.135941 3.486623 4.026346 5.105611 16 17 18 19 16 H 0.000000 17 C 2.704237 0.000000 18 H 2.088260 1.080153 0.000000 19 H 3.728297 1.080580 1.801554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295454 0.8452518 0.8091012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1731708389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810816280961E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378534 -0.000156840 0.000427821 2 6 -0.000920874 -0.000203428 0.001122929 3 6 -0.001520118 -0.000309791 0.001690181 4 6 -0.000733109 -0.000168921 0.000729153 5 1 -0.000007090 -0.000013156 -0.000002006 6 1 -0.000057284 -0.000012374 0.000055330 7 1 -0.000195494 -0.000007798 0.000248239 8 1 -0.000101339 -0.000021428 0.000119042 9 8 0.002122629 0.000572587 -0.003110695 10 8 0.000497584 0.000775913 0.000063257 11 16 0.002726805 -0.000034923 -0.002728428 12 6 -0.000886752 -0.000184985 0.000906210 13 6 -0.000677163 -0.000170567 0.000800153 14 6 0.000045415 -0.000144129 -0.000047654 15 1 0.000022863 -0.000012418 -0.000029174 16 1 0.000041972 -0.000008401 -0.000040227 17 6 -0.000043826 0.000084503 -0.000110874 18 1 0.000073527 0.000002814 -0.000075559 19 1 -0.000009213 0.000013342 -0.000017698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110695 RMS 0.000859122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005849970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.15361 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507701 -0.364479 1.788657 2 6 0 -0.026044 0.811306 1.394827 3 6 0 -1.002050 -1.636922 0.364875 4 6 0 0.014269 -1.624635 1.250781 5 1 0 1.334122 -0.411181 2.499481 6 1 0 0.513731 -2.537830 1.569306 7 1 0 -1.349027 -2.565897 -0.090346 8 1 0 0.348223 1.760823 1.780949 9 8 0 0.812738 -0.754687 -1.469289 10 8 0 2.758175 0.566460 -0.347675 11 16 0 1.476088 0.360121 -0.906381 12 6 0 -1.705963 -0.406039 -0.043365 13 6 0 -1.178402 0.883988 0.478007 14 6 0 -1.713580 2.074191 0.158517 15 1 0 -1.344764 3.014445 0.539661 16 1 0 -2.562330 2.191291 -0.499279 17 6 0 -2.783741 -0.481041 -0.841434 18 1 0 -3.350926 0.378482 -1.167411 19 1 0 -3.170380 -1.412953 -1.228326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349984 0.000000 3 C 2.434259 2.829701 0.000000 4 C 1.456290 2.440529 1.348289 0.000000 5 H 1.091065 2.136536 3.393624 2.184888 0.000000 6 H 2.184401 3.396839 2.135388 1.088506 2.461890 7 H 3.438653 3.919378 1.091153 2.131472 4.306890 8 H 2.131291 1.091214 3.920863 3.442953 2.491162 9 O 3.295379 3.370320 2.726895 2.965324 4.017583 10 O 3.239629 3.293652 4.416097 3.858106 3.330167 11 S 2.953989 2.784875 3.427163 3.275595 3.494991 12 C 2.873733 2.524372 1.475542 2.473658 3.963358 13 C 2.473746 1.474371 2.529602 2.883199 3.475140 14 C 3.679478 2.443587 3.784338 4.226087 4.576644 15 H 4.050771 2.706317 4.667250 4.886075 4.769931 16 H 4.603444 3.453222 4.223322 4.925734 5.563071 17 C 4.214802 3.778349 2.442471 3.676143 5.303149 18 H 4.917248 4.219862 3.453545 4.602680 6.001611 19 H 4.871321 4.659947 2.700020 4.041382 5.932170 6 7 8 9 10 6 H 0.000000 7 H 2.495015 0.000000 8 H 4.307041 5.010280 0.000000 9 O 3.535825 3.139299 4.136135 0.000000 10 O 4.283569 5.171749 3.430074 2.605412 0.000000 11 S 3.931065 4.148346 3.233541 1.414106 1.413674 12 C 3.474519 2.189657 3.499013 2.915248 4.578961 13 C 3.970276 3.500550 2.190224 3.231386 4.034751 14 C 5.312436 4.661035 2.642256 4.127298 4.746164 15 H 5.944908 5.615795 2.445111 4.785087 4.859434 16 H 6.008808 4.926476 3.722373 4.583753 5.565144 17 C 4.573332 2.639917 4.659618 3.661113 5.661615 18 H 5.561481 3.719817 4.928224 4.325656 6.166718 19 H 4.760753 2.437541 5.613302 4.044331 6.312003 11 12 13 14 15 11 S 0.000000 12 C 3.384855 0.000000 13 C 3.039290 1.488059 0.000000 14 C 3.774391 2.488444 1.343529 0.000000 15 H 4.134451 3.488567 2.137832 1.079526 0.000000 16 H 4.452835 2.772606 2.139949 1.080178 1.799847 17 C 4.342571 1.343185 2.486231 2.945226 4.024488 18 H 4.834102 2.141228 2.771786 2.704517 3.726538 19 H 4.983684 2.136007 3.486472 4.025639 5.104950 16 17 18 19 16 H 0.000000 17 C 2.703230 0.000000 18 H 2.086758 1.080157 0.000000 19 H 3.727172 1.080571 1.801540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222981 0.8389963 0.8052541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7026317247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857056788277E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396515 -0.000157165 0.000427527 2 6 -0.000794217 -0.000183680 0.000951095 3 6 -0.001366809 -0.000266690 0.001501398 4 6 -0.000736699 -0.000162404 0.000730020 5 1 -0.000012891 -0.000013266 0.000004168 6 1 -0.000062102 -0.000012912 0.000060680 7 1 -0.000171867 -0.000004633 0.000217488 8 1 -0.000082587 -0.000018395 0.000097127 9 8 0.002017415 0.000520850 -0.002864115 10 8 0.000452882 0.000692873 0.000062852 11 16 0.002528993 0.000002742 -0.002536690 12 6 -0.000799543 -0.000162228 0.000805373 13 6 -0.000604865 -0.000150988 0.000702316 14 6 0.000003804 -0.000130333 0.000010685 15 1 0.000017659 -0.000011899 -0.000020729 16 1 0.000030664 -0.000007375 -0.000027734 17 6 -0.000073101 0.000056412 -0.000050601 18 1 0.000061553 -0.000000595 -0.000061160 19 1 -0.000011775 0.000009686 -0.000009701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864115 RMS 0.000790623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.45676 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503873 -0.365790 1.792772 2 6 0 -0.033146 0.809573 1.403265 3 6 0 -1.014487 -1.639212 0.378497 4 6 0 0.007285 -1.626217 1.257766 5 1 0 1.332744 -0.412745 2.500644 6 1 0 0.506509 -2.539506 1.576542 7 1 0 -1.368573 -2.569390 -0.068709 8 1 0 0.339929 1.758958 1.790755 9 8 0 0.826772 -0.751246 -1.489107 10 8 0 2.761497 0.571223 -0.347123 11 16 0 1.484800 0.360224 -0.915203 12 6 0 -1.712844 -0.407425 -0.035834 13 6 0 -1.183715 0.882372 0.484368 14 6 0 -1.713822 2.073222 0.158820 15 1 0 -1.343021 3.013588 0.537759 16 1 0 -2.560001 2.190832 -0.502190 17 6 0 -2.784843 -0.480718 -0.841868 18 1 0 -3.346231 0.380003 -1.174661 19 1 0 -3.171976 -1.412247 -1.229166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349660 0.000000 3 C 2.434583 2.830146 0.000000 4 C 1.456540 2.440467 1.348073 0.000000 5 H 1.091015 2.136342 3.393703 2.184972 0.000000 6 H 2.184446 3.396701 2.135244 1.088549 2.461654 7 H 3.439043 3.920135 1.091147 2.131219 4.306948 8 H 2.131065 1.091177 3.921285 3.442985 2.491169 9 O 3.320176 3.397267 2.768874 2.997072 4.035926 10 O 3.248694 3.306161 4.435156 3.871705 3.334562 11 S 2.970259 2.807377 3.452223 3.294054 3.505511 12 C 2.873911 2.524574 1.475354 2.473398 3.963502 13 C 2.473415 1.474273 2.529473 2.882646 3.474948 14 C 3.679232 2.443384 3.784110 4.225606 4.576651 15 H 4.050466 2.706023 4.667103 4.885646 4.769948 16 H 4.603313 3.453062 4.222968 4.925269 5.563191 17 C 4.215470 3.778533 2.442449 3.676494 5.303916 18 H 4.917841 4.219806 3.453485 4.603009 6.002426 19 H 4.872274 4.660304 2.700158 4.042069 5.933211 6 7 8 9 10 6 H 0.000000 7 H 2.494729 0.000000 8 H 4.307021 5.011106 0.000000 9 O 3.563516 3.184763 4.158803 0.000000 10 O 4.296754 5.196002 3.441691 2.606955 0.000000 11 S 3.946426 4.176234 3.254136 1.413412 1.413220 12 C 3.474341 2.189451 3.499074 2.946161 4.590684 13 C 3.969755 3.500676 2.190101 3.256589 4.043871 14 C 5.311973 4.660988 2.641944 4.141002 4.747680 15 H 5.944467 5.615879 2.444671 4.794806 4.857493 16 H 6.008387 4.926167 3.722057 4.593480 5.564667 17 C 4.573873 2.639346 4.659512 3.679112 5.666855 18 H 5.562037 3.719298 4.927777 4.335038 6.166500 19 H 4.761719 2.436782 5.613372 4.061339 6.318090 11 12 13 14 15 11 S 0.000000 12 C 3.404042 0.000000 13 C 3.058172 1.488007 0.000000 14 C 3.784055 2.488272 1.343547 0.000000 15 H 4.141016 3.488425 2.137828 1.079526 0.000000 16 H 4.458938 2.772383 2.139983 1.080178 1.799850 17 C 4.352288 1.343222 2.486067 2.944668 4.023978 18 H 4.838034 2.141244 2.771503 2.703686 3.725722 19 H 4.992574 2.136066 3.486354 4.025073 5.104421 16 17 18 19 16 H 0.000000 17 C 2.702428 0.000000 18 H 2.085540 1.080161 0.000000 19 H 3.726284 1.080564 1.801526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151740 0.8327189 0.8012595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2313240524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899337006422E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407744 -0.000155919 0.000425943 2 6 -0.000683373 -0.000165013 0.000802468 3 6 -0.001226585 -0.000229104 0.001328763 4 6 -0.000730733 -0.000155466 0.000724189 5 1 -0.000017570 -0.000013315 0.000009626 6 1 -0.000065324 -0.000013017 0.000064465 7 1 -0.000150876 -0.000002525 0.000189362 8 1 -0.000066426 -0.000015648 0.000078148 9 8 0.001911195 0.000471951 -0.002627364 10 8 0.000410887 0.000616889 0.000062245 11 16 0.002348323 0.000033187 -0.002363050 12 6 -0.000717808 -0.000142041 0.000713377 13 6 -0.000538412 -0.000134247 0.000614511 14 6 -0.000034705 -0.000117207 0.000059333 15 1 0.000012570 -0.000011186 -0.000013356 16 1 0.000020583 -0.000006461 -0.000017186 17 6 -0.000100217 0.000035134 0.000000046 18 1 0.000050516 -0.000002895 -0.000048586 19 1 -0.000014303 0.000006881 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627364 RMS 0.000727787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.75992 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499588 -0.367195 1.797231 2 6 0 -0.039810 0.807851 1.411050 3 6 0 -1.026647 -1.641374 0.391676 4 6 0 -0.000271 -1.627862 1.265277 5 1 0 1.330625 -0.414413 2.502466 6 1 0 0.498258 -2.541317 1.584790 7 1 0 -1.387286 -2.572564 -0.048100 8 1 0 0.332654 1.757126 1.799299 9 8 0 0.841257 -0.747881 -1.508959 10 8 0 2.764822 0.575863 -0.346518 11 16 0 1.493646 0.360451 -0.924194 12 6 0 -1.719609 -0.408743 -0.028559 13 6 0 -1.188890 0.880826 0.490447 14 6 0 -1.714451 2.072249 0.159619 15 1 0 -1.341733 3.012674 0.536528 16 1 0 -2.558461 2.190357 -0.504068 17 6 0 -2.786269 -0.480541 -0.841831 18 1 0 -3.342182 0.381242 -1.181014 19 1 0 -3.173990 -1.411751 -1.229291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349377 0.000000 3 C 2.434853 2.830490 0.000000 4 C 1.456748 2.440391 1.347890 0.000000 5 H 1.090966 2.136167 3.393758 2.185035 0.000000 6 H 2.184477 3.396562 2.135124 1.088587 2.461439 7 H 3.439359 3.920716 1.091136 2.131016 4.306975 8 H 2.130871 1.091141 3.921594 3.442987 2.491178 9 O 3.345528 3.423892 2.810660 3.029673 4.054900 10 O 3.258267 3.317954 4.453797 3.885875 3.339802 11 S 2.987269 2.829314 3.477168 3.313451 3.516958 12 C 2.874034 2.524738 1.475186 2.473132 3.963590 13 C 2.473095 1.474185 2.529341 2.882132 3.474740 14 C 3.678944 2.443196 3.783902 4.225128 4.576561 15 H 4.050105 2.705741 4.666950 4.885198 4.769836 16 H 4.603120 3.452913 4.222674 4.924806 5.563188 17 C 4.215963 3.778685 2.442404 3.676687 5.304479 18 H 4.918262 4.219769 3.453408 4.603173 6.003017 19 H 4.872998 4.660592 2.700249 4.042532 5.933991 6 7 8 9 10 6 H 0.000000 7 H 2.494510 0.000000 8 H 4.306977 5.011715 0.000000 9 O 3.592401 3.229548 4.180707 0.000000 10 O 4.310925 5.219353 3.451862 2.608385 0.000000 11 S 3.963087 4.203556 3.273533 1.412785 1.412799 12 C 3.474148 2.189279 3.499120 2.977354 4.602246 13 C 3.969272 3.500756 2.189998 3.282044 4.052820 14 C 5.311514 4.660951 2.641684 4.155590 4.749656 15 H 5.944008 5.615937 2.444292 4.805335 4.856090 16 H 6.007962 4.925949 3.721792 4.604469 5.564958 17 C 4.574210 2.638886 4.659442 3.698036 5.672383 18 H 5.562374 3.718882 4.927448 4.345530 6.166827 19 H 4.762392 2.436188 5.613438 4.079356 6.324506 11 12 13 14 15 11 S 0.000000 12 C 3.423278 0.000000 13 C 3.077011 1.487957 0.000000 14 C 3.794310 2.488123 1.343559 0.000000 15 H 4.148177 3.488296 2.137817 1.079527 0.000000 16 H 4.465941 2.772202 2.140014 1.080177 1.799854 17 C 4.362536 1.343253 2.485941 2.944220 4.023569 18 H 4.842687 2.141254 2.771287 2.703018 3.725075 19 H 5.002060 2.136119 3.486263 4.024621 5.104000 16 17 18 19 16 H 0.000000 17 C 2.701791 0.000000 18 H 2.084555 1.080164 0.000000 19 H 3.725588 1.080558 1.801511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081862 0.8264306 0.7971152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7599154227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938014349373E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412718 -0.000152850 0.000422152 2 6 -0.000587874 -0.000147905 0.000676190 3 6 -0.001098654 -0.000196479 0.001172164 4 6 -0.000715905 -0.000147833 0.000710974 5 1 -0.000021207 -0.000013247 0.000014273 6 1 -0.000067044 -0.000012701 0.000066619 7 1 -0.000132301 -0.000001225 0.000163942 8 1 -0.000052881 -0.000013345 0.000062107 9 8 0.001803289 0.000425100 -0.002400059 10 8 0.000371273 0.000547814 0.000061126 11 16 0.002183774 0.000057364 -0.002205901 12 6 -0.000642435 -0.000124179 0.000630464 13 6 -0.000478534 -0.000119777 0.000537079 14 6 -0.000068693 -0.000104851 0.000098592 15 1 0.000007826 -0.000010339 -0.000007074 16 1 0.000011933 -0.000005645 -0.000008516 17 6 -0.000123856 0.000019584 0.000041104 18 1 0.000040555 -0.000004297 -0.000037790 19 1 -0.000016548 0.000004811 0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400059 RMS 0.000670088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.06308 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494868 -0.368686 1.802037 2 6 0 -0.046069 0.806147 1.418231 3 6 0 -1.038511 -1.643412 0.404384 4 6 0 -0.008344 -1.629559 1.273265 5 1 0 1.327787 -0.416182 2.504954 6 1 0 0.489077 -2.543244 1.593964 7 1 0 -1.405155 -2.575439 -0.028567 8 1 0 0.326331 1.755335 1.806659 9 8 0 0.856141 -0.744615 -1.528753 10 8 0 2.768140 0.580375 -0.345858 11 16 0 1.502634 0.360797 -0.933377 12 6 0 -1.726246 -0.409993 -0.021552 13 6 0 -1.193928 0.879345 0.496252 14 6 0 -1.715479 2.071275 0.160897 15 1 0 -1.340940 3.011715 0.535965 16 1 0 -2.557707 2.189864 -0.504961 17 6 0 -2.788026 -0.480482 -0.841339 18 1 0 -3.338796 0.382243 -1.186474 19 1 0 -3.176438 -1.411422 -1.228737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.435079 2.830753 0.000000 4 C 1.456923 2.440308 1.347735 0.000000 5 H 1.090918 2.136009 3.393796 2.185083 0.000000 6 H 2.184498 3.396422 2.135023 1.088621 2.461246 7 H 3.439616 3.921156 1.091123 2.130853 4.306982 8 H 2.130702 1.091108 3.921817 3.442968 2.491187 9 O 3.371350 3.450154 2.852115 3.062967 4.074445 10 O 3.268322 3.329078 4.471988 3.900543 3.345873 11 S 3.005033 2.850768 3.501981 3.333743 3.529360 12 C 2.874114 2.524870 1.475033 2.472869 3.963634 13 C 2.472790 1.474105 2.529209 2.881659 3.474525 14 C 3.678639 2.443024 3.783711 4.224671 4.576408 15 H 4.049721 2.705478 4.666795 4.884756 4.769643 16 H 4.602894 3.452776 4.222425 4.924361 5.563104 17 C 4.216317 3.778809 2.442343 3.676760 5.304878 18 H 4.918544 4.219743 3.453320 4.603213 6.003426 19 H 4.873539 4.660822 2.700303 4.042823 5.934559 6 7 8 9 10 6 H 0.000000 7 H 2.494345 0.000000 8 H 4.306914 5.012156 0.000000 9 O 3.622314 3.273520 4.201836 0.000000 10 O 4.325972 5.241777 3.460678 2.609708 0.000000 11 S 3.980980 4.230295 3.291842 1.412218 1.412409 12 C 3.473947 2.189134 3.499154 3.008712 4.613622 13 C 3.968828 3.500798 2.189912 3.307669 4.061590 14 C 5.311077 4.660918 2.641465 4.171018 4.752097 15 H 5.943559 5.615969 2.443961 4.816663 4.855261 16 H 6.007553 4.925794 3.721569 4.616674 5.566005 17 C 4.574396 2.638519 4.659399 3.717830 5.678195 18 H 5.562547 3.718549 4.927209 4.357117 6.167703 19 H 4.762842 2.435732 5.613499 4.098333 6.331251 11 12 13 14 15 11 S 0.000000 12 C 3.442558 0.000000 13 C 3.095832 1.487910 0.000000 14 C 3.805184 2.487991 1.343568 0.000000 15 H 4.155989 3.488176 2.137800 1.079528 0.000000 16 H 4.473857 2.772052 2.140042 1.080175 1.799857 17 C 4.373327 1.343278 2.485845 2.943858 4.023240 18 H 4.848088 2.141261 2.771125 2.702480 3.724560 19 H 5.012156 2.136168 3.486194 4.024260 5.103662 16 17 18 19 16 H 0.000000 17 C 2.701286 0.000000 18 H 2.083760 1.080167 0.000000 19 H 3.725043 1.080551 1.801495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013453 0.8201432 0.7928215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2891120228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973409708092E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412082 -0.000147879 0.000415592 2 6 -0.000507036 -0.000132599 0.000571027 3 6 -0.000982355 -0.000168282 0.001031336 4 6 -0.000693277 -0.000139401 0.000690306 5 1 -0.000023892 -0.000013025 0.000018047 6 1 -0.000067387 -0.000012011 0.000067175 7 1 -0.000115914 -0.000000499 0.000141243 8 1 -0.000041861 -0.000011547 0.000048910 9 8 0.001693927 0.000379775 -0.002182609 10 8 0.000333834 0.000485296 0.000059261 11 16 0.002034088 0.000076293 -0.002063519 12 6 -0.000573930 -0.000108405 0.000556545 13 6 -0.000425593 -0.000107074 0.000469917 14 6 -0.000097212 -0.000093355 0.000129058 15 1 0.000003600 -0.000009420 -0.000001863 16 1 0.000004796 -0.000004921 -0.000001574 17 6 -0.000143141 0.000008716 0.000073046 18 1 0.000031770 -0.000005005 -0.000028697 19 1 -0.000018337 0.000003342 0.000006801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182609 RMS 0.000617059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.36624 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489743 -0.370251 1.807181 2 6 0 -0.051975 0.804465 1.424881 3 6 0 -1.050065 -1.645331 0.416605 4 6 0 -0.016866 -1.631296 1.281670 5 1 0 1.324270 -0.418043 2.508093 6 1 0 0.479084 -2.545261 1.603950 7 1 0 -1.422184 -2.578039 -0.010128 8 1 0 0.320854 1.753590 1.812961 9 8 0 0.871366 -0.741475 -1.548391 10 8 0 2.771443 0.584752 -0.345146 11 16 0 1.511775 0.361254 -0.942775 12 6 0 -1.732750 -0.411177 -0.014812 13 6 0 -1.198841 0.877929 0.501804 14 6 0 -1.716905 2.070306 0.162633 15 1 0 -1.340660 3.010724 0.536048 16 1 0 -2.557706 2.189357 -0.504939 17 6 0 -2.790113 -0.480512 -0.840421 18 1 0 -3.336072 0.383050 -1.191067 19 1 0 -3.179315 -1.411223 -1.227562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348914 0.000000 3 C 2.435269 2.830954 0.000000 4 C 1.457069 2.440220 1.347602 0.000000 5 H 1.090870 2.135866 3.393821 2.185119 0.000000 6 H 2.184510 3.396285 2.134937 1.088652 2.461071 7 H 3.439826 3.921486 1.091109 2.130723 4.306975 8 H 2.130554 1.091076 3.921976 3.442932 2.491193 9 O 3.397544 3.476037 2.893106 3.096770 4.094484 10 O 3.278826 3.339604 4.489705 3.915619 3.352743 11 S 3.023559 2.871853 3.526658 3.354870 3.542733 12 C 2.874162 2.524977 1.474895 2.472612 3.963643 13 C 2.472504 1.474032 2.529078 2.881226 3.474309 14 C 3.678336 2.442871 3.783535 4.224244 4.576222 15 H 4.049338 2.705238 4.666643 4.884335 4.769408 16 H 4.602655 3.452654 4.222210 4.923944 5.562970 17 C 4.216563 3.778910 2.442271 3.676747 5.305148 18 H 4.918721 4.219724 3.453226 4.603167 6.003693 19 H 4.873937 4.661006 2.700333 4.042988 5.934964 6 7 8 9 10 6 H 0.000000 7 H 2.494222 0.000000 8 H 4.306837 5.012469 0.000000 9 O 3.653052 3.316563 4.222216 0.000000 10 O 4.341759 5.263268 3.468284 2.610933 0.000000 11 S 4.000011 4.256452 3.309226 1.411703 1.412046 12 C 3.473746 2.189010 3.499180 3.040129 4.624797 13 C 3.968423 3.500810 2.189838 3.333395 4.070188 14 C 5.310671 4.660882 2.641279 4.187226 4.754995 15 H 5.943134 5.615979 2.443669 4.828762 4.855021 16 H 6.007172 4.925679 3.721379 4.630022 5.567775 17 C 4.574471 2.638226 4.659374 3.738415 5.684275 18 H 5.562602 3.718284 4.927035 4.369757 6.169117 19 H 4.763127 2.435388 5.613555 4.118192 6.338303 11 12 13 14 15 11 S 0.000000 12 C 3.461894 0.000000 13 C 3.114675 1.487866 0.000000 14 C 3.816695 2.487871 1.343575 0.000000 15 H 4.164492 3.488064 2.137779 1.079530 0.000000 16 H 4.482671 2.771923 2.140068 1.080172 1.799861 17 C 4.384664 1.343299 2.485775 2.943563 4.022973 18 H 4.854250 2.141265 2.771006 2.702043 3.724147 19 H 5.022857 2.136212 3.486143 4.023969 5.103389 16 17 18 19 16 H 0.000000 17 C 2.700882 0.000000 18 H 2.083116 1.080169 0.000000 19 H 3.724615 1.080545 1.801477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946589 0.8138684 0.7883802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8195823890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100581047808E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406608 -0.000141126 0.000406141 2 6 -0.000439880 -0.000119098 0.000485295 3 6 -0.000877025 -0.000143991 0.000905717 4 6 -0.000664160 -0.000130198 0.000662718 5 1 -0.000025733 -0.000012640 0.000020947 6 1 -0.000066506 -0.000011033 0.000066265 7 1 -0.000101493 -0.000000155 0.000121211 8 1 -0.000033199 -0.000010228 0.000038396 9 8 0.001583986 0.000335686 -0.001975993 10 8 0.000298426 0.000428882 0.000056489 11 16 0.001897952 0.000090941 -0.001934167 12 6 -0.000512519 -0.000094485 0.000491339 13 6 -0.000379621 -0.000095750 0.000412633 14 6 -0.000119811 -0.000082764 0.000151520 15 1 -0.000000018 -0.000008478 0.000002364 16 1 -0.000000823 -0.000004279 0.000003772 17 6 -0.000157588 0.000001573 0.000096638 18 1 0.000024196 -0.000005208 -0.000021171 19 1 -0.000019577 0.000002351 0.000009888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975993 RMS 0.000568304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773379 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.66940 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484241 -0.371877 1.812650 2 6 0 -0.057591 0.802806 1.431087 3 6 0 -1.061303 -1.647137 0.428335 4 6 0 -0.025762 -1.633058 1.290417 5 1 0 1.320117 -0.419984 2.511859 6 1 0 0.468415 -2.547340 1.614608 7 1 0 -1.438391 -2.580386 0.007223 8 1 0 0.316085 1.751889 1.818370 9 8 0 0.886870 -0.738490 -1.567786 10 8 0 2.774721 0.588991 -0.344387 11 16 0 1.521081 0.361814 -0.952414 12 6 0 -1.739125 -0.412297 -0.008326 13 6 0 -1.203650 0.876573 0.507140 14 6 0 -1.718715 2.069347 0.164794 15 1 0 -1.340892 3.009713 0.536749 16 1 0 -2.558400 2.188842 -0.504095 17 6 0 -2.792512 -0.480606 -0.839116 18 1 0 -3.333991 0.383703 -1.194839 19 1 0 -3.182593 -1.411114 -1.225840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348722 0.000000 3 C 2.435431 2.831108 0.000000 4 C 1.457192 2.440130 1.347490 0.000000 5 H 1.090823 2.135734 3.393838 2.185145 0.000000 6 H 2.184516 3.396150 2.134864 1.088679 2.460914 7 H 3.439999 3.921732 1.091093 2.130619 4.306960 8 H 2.130421 1.091046 3.922088 3.442886 2.491193 9 O 3.424013 3.501549 2.933516 3.130890 4.114931 10 O 3.289737 3.349629 4.506933 3.931004 3.360363 11 S 3.042847 2.892707 3.551205 3.376763 3.557075 12 C 2.874186 2.525063 1.474770 2.472368 3.963629 13 C 2.472238 1.473965 2.528949 2.880831 3.474098 14 C 3.678046 2.442736 3.783372 4.223851 4.576023 15 H 4.048973 2.705022 4.666495 4.883943 4.769156 16 H 4.602419 3.452546 4.222021 4.923560 5.562809 17 C 4.216729 3.778990 2.442194 3.676678 5.305321 18 H 4.918820 4.219708 3.453131 4.603064 6.003852 19 H 4.874229 4.661153 2.700347 4.043067 5.935245 6 7 8 9 10 6 H 0.000000 7 H 2.494130 0.000000 8 H 4.306750 5.012689 0.000000 9 O 3.684383 3.358582 4.241915 0.000000 10 O 4.358128 5.283833 3.474873 2.612067 0.000000 11 S 4.020060 4.282046 3.325894 1.411232 1.411708 12 C 3.473550 2.188902 3.499201 3.071509 4.635766 13 C 3.968055 3.500797 2.189772 3.359169 4.078632 14 C 5.310301 4.660840 2.641118 4.204147 4.758328 15 H 5.942744 5.615969 2.443409 4.841592 4.855365 16 H 6.006823 4.925586 3.721215 4.644415 5.570208 17 C 4.574472 2.637994 4.659361 3.759696 5.690596 18 H 5.562579 3.718074 4.926907 4.383385 6.171043 19 H 4.763298 2.435135 5.613605 4.138826 6.345626 11 12 13 14 15 11 S 0.000000 12 C 3.481306 0.000000 13 C 3.133597 1.487825 0.000000 14 C 3.828851 2.487759 1.343579 0.000000 15 H 4.173711 3.487958 2.137756 1.079531 0.000000 16 H 4.492347 2.771809 2.140092 1.080168 1.799864 17 C 4.396543 1.343318 2.485723 2.943321 4.022752 18 H 4.861169 2.141267 2.770921 2.701687 3.723811 19 H 5.034142 2.136253 3.486108 4.023732 5.103165 16 17 18 19 16 H 0.000000 17 C 2.700555 0.000000 18 H 2.082593 1.080170 0.000000 19 H 3.724274 1.080539 1.801458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881305 0.8076170 0.7837949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3518990773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103547527536E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397168 -0.000132864 0.000394074 2 6 -0.000385218 -0.000107243 0.000417018 3 6 -0.000782005 -0.000123095 0.000794481 4 6 -0.000629954 -0.000120381 0.000629204 5 1 -0.000026850 -0.000012100 0.000023029 6 1 -0.000064568 -0.000009871 0.000064085 7 1 -0.000088826 -0.000000046 0.000103710 8 1 -0.000026648 -0.000009296 0.000030336 9 8 0.001474756 0.000292774 -0.001781444 10 8 0.000264923 0.000378100 0.000052742 11 16 0.001774062 0.000102081 -0.001816221 12 6 -0.000458071 -0.000082187 0.000434333 13 6 -0.000340341 -0.000085485 0.000364530 14 6 -0.000136518 -0.000073090 0.000166946 15 1 -0.000002991 -0.000007556 0.000005685 16 1 -0.000005015 -0.000003707 0.000007706 17 6 -0.000167148 -0.000002695 0.000112896 18 1 0.000017818 -0.000005058 -0.000015054 19 1 -0.000020240 0.000001720 0.000011944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816221 RMS 0.000523506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630343 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.97258 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478397 -0.373547 1.818426 2 6 0 -0.062994 0.801173 1.436955 3 6 0 -1.072225 -1.648833 0.439578 4 6 0 -0.034953 -1.634826 1.299426 5 1 0 1.315378 -0.421990 2.516215 6 1 0 0.457215 -2.549450 1.625781 7 1 0 -1.453803 -2.582501 0.023512 8 1 0 0.311863 1.750228 1.823081 9 8 0 0.902595 -0.735693 -1.586859 10 8 0 2.777965 0.593088 -0.343586 11 16 0 1.530564 0.362471 -0.962320 12 6 0 -1.745380 -0.413353 -0.002075 13 6 0 -1.208385 0.875275 0.512303 14 6 0 -1.720885 2.068405 0.167345 15 1 0 -1.341619 3.008694 0.538028 16 1 0 -2.559711 2.188328 -0.502538 17 6 0 -2.795202 -0.480739 -0.837467 18 1 0 -3.332518 0.384239 -1.197847 19 1 0 -3.186229 -1.411064 -1.223659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348552 0.000000 3 C 2.435571 2.831226 0.000000 4 C 1.457296 2.440039 1.347393 0.000000 5 H 1.090777 2.135613 3.393849 2.185164 0.000000 6 H 2.184517 3.396020 2.134801 1.088703 2.460773 7 H 3.440143 3.921915 1.091076 2.130534 4.306940 8 H 2.130299 1.091016 3.922167 3.442831 2.491186 9 O 3.450661 3.526722 2.973244 3.165134 4.135700 10 O 3.301014 3.359267 4.523662 3.946593 3.368680 11 S 3.062895 2.913487 3.575635 3.399342 3.572378 12 C 2.874195 2.525134 1.474655 2.472137 3.963597 13 C 2.471992 1.473903 2.528824 2.880470 3.473894 14 C 3.677777 2.442620 3.783217 4.223493 4.575823 15 H 4.048634 2.704829 4.666350 4.883582 4.768905 16 H 4.602193 3.452452 4.221848 4.923208 5.562638 17 C 4.216836 3.779055 2.442117 3.676574 5.305422 18 H 4.918863 4.219692 3.453037 4.602926 6.003932 19 H 4.874444 4.661272 2.700353 4.043088 5.935435 6 7 8 9 10 6 H 0.000000 7 H 2.494062 0.000000 8 H 4.306656 5.012840 0.000000 9 O 3.716065 3.399501 4.261039 0.000000 10 O 4.374910 5.303488 3.480672 2.613121 0.000000 11 S 4.040993 4.307107 3.342089 1.410800 1.411392 12 C 3.473363 2.188807 3.499218 3.102775 4.646526 13 C 3.967719 3.500766 2.189711 3.384957 4.086950 14 C 5.309967 4.660789 2.640978 4.221711 4.762065 15 H 5.942388 5.615939 2.443175 4.855108 4.856271 16 H 6.006507 4.925502 3.721071 4.659743 5.573225 17 C 4.574426 2.637810 4.659355 3.781573 5.697124 18 H 5.562507 3.717908 4.926809 4.397926 6.173442 19 H 4.763393 2.434954 5.613648 4.160111 6.353170 11 12 13 14 15 11 S 0.000000 12 C 3.500826 0.000000 13 C 3.152669 1.487787 0.000000 14 C 3.841650 2.487655 1.343582 0.000000 15 H 4.183656 3.487855 2.137730 1.079533 0.000000 16 H 4.502833 2.771703 2.140115 1.080163 1.799868 17 C 4.408951 1.343334 2.485688 2.943118 4.022566 18 H 4.868831 2.141268 2.770861 2.701393 3.723534 19 H 5.045974 2.136291 3.486084 4.023535 5.102978 16 17 18 19 16 H 0.000000 17 C 2.700288 0.000000 18 H 2.082168 1.080171 0.000000 19 H 3.723999 1.080533 1.801438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817596 0.8013983 0.7790707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8865081021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106263926790E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384643 -0.000123503 0.000379920 2 6 -0.000341706 -0.000096756 0.000364027 3 6 -0.000696526 -0.000105103 0.000696519 4 6 -0.000592087 -0.000110154 0.000591108 5 1 -0.000027367 -0.000011429 0.000024390 6 1 -0.000061762 -0.000008635 0.000060891 7 1 -0.000077723 -0.000000075 0.000088546 8 1 -0.000021920 -0.000008627 0.000024455 9 8 0.001367684 0.000251200 -0.001600172 10 8 0.000233186 0.000332470 0.000048012 11 16 0.001661213 0.000110247 -0.001708223 12 6 -0.000410209 -0.000071275 0.000384877 13 6 -0.000307228 -0.000076067 0.000324735 14 6 -0.000147742 -0.000064287 0.000176373 15 1 -0.000005340 -0.000006678 0.000008222 16 1 -0.000007935 -0.000003194 0.000010406 17 6 -0.000172104 -0.000004803 0.000122958 18 1 0.000012568 -0.000004680 -0.000010166 19 1 -0.000020359 0.000001347 0.000013122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708223 RMS 0.000482412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 7.27575 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472239 -0.375246 1.824492 2 6 0 -0.068270 0.799568 1.442598 3 6 0 -1.082830 -1.650423 0.450343 4 6 0 -0.044358 -1.636582 1.308612 5 1 0 1.310104 -0.424044 2.521123 6 1 0 0.445635 -2.551563 1.637305 7 1 0 -1.468447 -2.584404 0.038775 8 1 0 0.308013 1.748600 1.827308 9 8 0 0.918487 -0.733116 -1.605544 10 8 0 2.781164 0.597042 -0.342751 11 16 0 1.540235 0.363214 -0.972519 12 6 0 -1.751529 -0.414344 0.003966 13 6 0 -1.213079 0.874034 0.517347 14 6 0 -1.723385 2.067487 0.170248 15 1 0 -1.342817 3.007678 0.539846 16 1 0 -2.561546 2.187826 -0.500383 17 6 0 -2.798153 -0.480891 -0.835518 18 1 0 -3.331611 0.384690 -1.200156 19 1 0 -3.190165 -1.411043 -1.221109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.435693 2.831317 0.000000 4 C 1.457386 2.439949 1.347309 0.000000 5 H 1.090731 2.135500 3.393857 2.185176 0.000000 6 H 2.184515 3.395893 2.134745 1.088725 2.460646 7 H 3.440266 3.922051 1.091060 2.130466 4.306919 8 H 2.130187 1.090987 3.922223 3.442770 2.491174 9 O 3.477406 3.551616 3.012208 3.199317 4.156713 10 O 3.312615 3.368644 4.539884 3.962278 3.377634 11 S 3.083700 2.934362 3.599964 3.422525 3.588631 12 C 2.874193 2.525194 1.474551 2.471922 3.963555 13 C 2.471766 1.473846 2.528702 2.880139 3.473698 14 C 3.677531 2.442519 3.783070 4.223166 4.575631 15 H 4.048323 2.704659 4.666209 4.883252 4.768665 16 H 4.601981 3.452370 4.221686 4.922885 5.562467 17 C 4.216904 3.779107 2.442044 3.676453 5.305473 18 H 4.918869 4.219676 3.452948 4.602770 6.003956 19 H 4.874604 4.661369 2.700355 4.043075 5.935561 6 7 8 9 10 6 H 0.000000 7 H 2.494010 0.000000 8 H 4.306558 5.012942 0.000000 9 O 3.747854 3.439260 4.279728 0.000000 10 O 4.391928 5.322251 3.485931 2.614102 0.000000 11 S 4.062667 4.331667 3.358080 1.410401 1.411094 12 C 3.473187 2.188723 3.499231 3.133867 4.657082 13 C 3.967411 3.500720 2.189654 3.410744 4.095176 14 C 5.309664 4.660727 2.640855 4.239848 4.766166 15 H 5.942065 5.615892 2.442965 4.869265 4.857711 16 H 6.006218 4.925418 3.720946 4.675887 5.576736 17 C 4.574352 2.637664 4.659350 3.803942 5.703818 18 H 5.562406 3.717775 4.926729 4.413294 6.176265 19 H 4.763439 2.434830 5.613683 4.181913 6.360871 11 12 13 14 15 11 S 0.000000 12 C 3.520487 0.000000 13 C 3.171968 1.487752 0.000000 14 C 3.855086 2.487555 1.343585 0.000000 15 H 4.194333 3.487757 2.137703 1.079534 0.000000 16 H 4.514059 2.771604 2.140137 1.080158 1.799871 17 C 4.421866 1.343348 2.485664 2.942945 4.022406 18 H 4.877209 2.141268 2.770822 2.701149 3.723302 19 H 5.058307 2.136327 3.486068 4.023368 5.102818 16 17 18 19 16 H 0.000000 17 C 2.700065 0.000000 18 H 2.081822 1.080171 0.000000 19 H 3.723770 1.080525 1.801417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755413 0.7952199 0.7742142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4237311356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108751921715E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369933 -0.000113466 0.000364403 2 6 -0.000307860 -0.000087335 0.000324031 3 6 -0.000619809 -0.000089571 0.000610525 4 6 -0.000551915 -0.000099778 0.000549941 5 1 -0.000027416 -0.000010656 0.000025170 6 1 -0.000058281 -0.000007424 0.000056958 7 1 -0.000067964 -0.000000165 0.000075479 8 1 -0.000018716 -0.000008085 0.000020459 9 8 0.001264162 0.000211218 -0.001433173 10 8 0.000203138 0.000291558 0.000042399 11 16 0.001558257 0.000115787 -0.001608956 12 6 -0.000368342 -0.000061530 0.000342214 13 6 -0.000279597 -0.000067354 0.000292236 14 6 -0.000154160 -0.000056271 0.000180880 15 1 -0.000007119 -0.000005854 0.000010094 16 1 -0.000009780 -0.000002729 0.000012064 17 6 -0.000172992 -0.000005332 0.000128009 18 1 0.000008320 -0.000004164 -0.000006311 19 1 -0.000019992 0.000001151 0.000013576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608956 RMS 0.000444816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595735 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 7.57893 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465795 -0.376954 1.830831 2 6 0 -0.073506 0.797996 1.448134 3 6 0 -1.093118 -1.651907 0.460643 4 6 0 -0.053897 -1.638308 1.317894 5 1 0 1.304338 -0.426126 2.526548 6 1 0 0.433824 -2.553650 1.649016 7 1 0 -1.482348 -2.586112 0.053047 8 1 0 0.304353 1.747002 1.831276 9 8 0 0.934498 -0.730795 -1.623791 10 8 0 2.784304 0.600851 -0.341894 11 16 0 1.550104 0.364034 -0.983035 12 6 0 -1.757583 -0.415270 0.009825 13 6 0 -1.217770 0.872851 0.522325 14 6 0 -1.726181 2.066602 0.173466 15 1 0 -1.344451 3.006677 0.542161 16 1 0 -2.563807 2.187348 -0.497752 17 6 0 -2.801329 -0.481043 -0.833317 18 1 0 -3.331224 0.385086 -1.201830 19 1 0 -3.194336 -1.411025 -1.218281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.435802 2.831390 0.000000 4 C 1.457463 2.439861 1.347236 0.000000 5 H 1.090685 2.135393 3.393861 2.185184 0.000000 6 H 2.184510 3.395771 2.134695 1.088744 2.460531 7 H 3.440372 3.922154 1.091043 2.130410 4.306898 8 H 2.130082 1.090957 3.922261 3.442706 2.491156 9 O 3.504183 3.576310 3.050334 3.233267 4.177909 10 O 3.324502 3.377890 4.555587 3.977953 3.387173 11 S 3.105259 2.955506 3.624202 3.446225 3.605819 12 C 2.874186 2.525245 1.474456 2.471723 3.963505 13 C 2.471557 1.473793 2.528586 2.879835 3.473511 14 C 3.677307 2.442433 3.782928 4.222867 4.575449 15 H 4.048039 2.704508 4.666071 4.882948 4.768440 16 H 4.601786 3.452299 4.221531 4.922587 5.562300 17 C 4.216945 3.779150 2.441975 3.676324 5.305489 18 H 4.918851 4.219660 3.452865 4.602609 6.003941 19 H 4.874726 4.661450 2.700357 4.043044 5.935641 6 7 8 9 10 6 H 0.000000 7 H 2.493970 0.000000 8 H 4.306458 5.013010 0.000000 9 O 3.779516 3.477805 4.298145 0.000000 10 O 4.409008 5.340133 3.490915 2.615018 0.000000 11 S 4.084930 4.355754 3.374144 1.410031 1.410813 12 C 3.473022 2.188647 3.499240 3.164737 4.667434 13 C 3.967128 3.500664 2.189600 3.436532 4.103346 14 C 5.309387 4.660655 2.640747 4.258495 4.770587 15 H 5.941769 5.615829 2.442776 4.884021 4.859647 16 H 6.005952 4.925328 3.720835 4.692725 5.580641 17 C 4.574264 2.637550 4.659345 3.826700 5.710629 18 H 5.562290 3.717671 4.926658 4.429405 6.179460 19 H 4.763458 2.434750 5.613711 4.204096 6.368659 11 12 13 14 15 11 S 0.000000 12 C 3.540322 0.000000 13 C 3.191572 1.487720 0.000000 14 C 3.869145 2.487459 1.343587 0.000000 15 H 4.205739 3.487662 2.137675 1.079535 0.000000 16 H 4.525952 2.771507 2.140158 1.080152 1.799874 17 C 4.435261 1.343361 2.485650 2.942796 4.022266 18 H 4.886275 2.141267 2.770797 2.700944 3.723105 19 H 5.071083 2.136359 3.486060 4.023223 5.102678 16 17 18 19 16 H 0.000000 17 C 2.699876 0.000000 18 H 2.081539 1.080171 0.000000 19 H 3.723576 1.080517 1.801395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694674 0.7890873 0.7692343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9637838787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000451 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111031763372E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353908 -0.000103160 0.000348340 2 6 -0.000282180 -0.000078687 0.000294792 3 6 -0.000550957 -0.000076084 0.000535101 4 6 -0.000510684 -0.000089484 0.000507212 5 1 -0.000027119 -0.000009817 0.000025515 6 1 -0.000054316 -0.000006314 0.000052552 7 1 -0.000059373 -0.000000289 0.000064232 8 1 -0.000016730 -0.000007562 0.000018025 9 8 0.001165438 0.000173179 -0.001281059 10 8 0.000174646 0.000254962 0.000036025 11 16 0.001464194 0.000118861 -0.001517415 12 6 -0.000331751 -0.000052764 0.000305502 13 6 -0.000256671 -0.000059243 0.000265981 14 6 -0.000156602 -0.000048950 0.000181522 15 1 -0.000008413 -0.000005089 0.000011424 16 1 -0.000010754 -0.000002301 0.000012873 17 6 -0.000170525 -0.000004754 0.000129215 18 1 0.000004937 -0.000003570 -0.000003304 19 1 -0.000019232 0.000001067 0.000013468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517415 RMS 0.000410542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745339 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 7.88211 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459087 -0.378653 1.837436 2 6 0 -0.078790 0.796460 1.453683 3 6 0 -1.103081 -1.653284 0.470482 4 6 0 -0.063492 -1.639985 1.327193 5 1 0 1.298117 -0.428216 2.532466 6 1 0 0.421928 -2.555683 1.660757 7 1 0 -1.495516 -2.587636 0.066356 8 1 0 0.300699 1.745432 1.835209 9 8 0 0.950585 -0.728763 -1.641564 10 8 0 2.787369 0.604511 -0.341024 11 16 0 1.560176 0.364916 -0.993889 12 6 0 -1.763555 -0.416128 0.015529 13 6 0 -1.222491 0.871729 0.527292 14 6 0 -1.729239 2.065758 0.176961 15 1 0 -1.346490 3.005703 0.544934 16 1 0 -2.566392 2.186907 -0.494762 17 6 0 -2.804696 -0.481177 -0.830903 18 1 0 -3.331311 0.385451 -1.202925 19 1 0 -3.198671 -1.410988 -1.215265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435901 2.831449 0.000000 4 C 1.457531 2.439775 1.347173 0.000000 5 H 1.090639 2.135293 3.393865 2.185188 0.000000 6 H 2.184504 3.395654 2.134649 1.088761 2.460428 7 H 3.440466 3.922231 1.091026 2.130363 4.306876 8 H 2.129983 1.090927 3.922289 3.442639 2.491135 9 O 3.530947 3.600899 3.087559 3.266832 4.199242 10 O 3.336644 3.387135 4.570752 3.993509 3.397255 11 S 3.127570 2.977087 3.648349 3.470352 3.623936 12 C 2.874176 2.525290 1.474369 2.471539 3.963452 13 C 2.471363 1.473743 2.528473 2.879554 3.473333 14 C 3.677104 2.442359 3.782790 4.222591 4.575280 15 H 4.047781 2.704374 4.665935 4.882666 4.768231 16 H 4.601605 3.452238 4.221379 4.922310 5.562140 17 C 4.216968 3.779187 2.441912 3.676195 5.305481 18 H 4.918817 4.219643 3.452787 4.602448 6.003899 19 H 4.874822 4.661520 2.700361 4.043003 5.935691 6 7 8 9 10 6 H 0.000000 7 H 2.493938 0.000000 8 H 4.306358 5.013054 0.000000 9 O 3.810832 3.515083 4.316473 0.000000 10 O 4.425976 5.357132 3.495886 2.615875 0.000000 11 S 4.107633 4.379376 3.390561 1.409687 1.410546 12 C 3.472867 2.188579 3.499246 3.195348 4.677578 13 C 3.966864 3.500602 2.189546 3.462336 4.111490 14 C 5.309132 4.660572 2.640652 4.277597 4.775279 15 H 5.941496 5.615753 2.442606 4.899343 4.862040 16 H 6.005704 4.925230 3.720736 4.710139 5.584834 17 C 4.574171 2.637460 4.659337 3.849753 5.717507 18 H 5.562170 3.717588 4.926592 4.446178 6.182968 19 H 4.763461 2.434704 5.613731 4.226521 6.376457 11 12 13 14 15 11 S 0.000000 12 C 3.560357 0.000000 13 C 3.211555 1.487692 0.000000 14 C 3.883813 2.487367 1.343588 0.000000 15 H 4.217872 3.487569 2.137646 1.079536 0.000000 16 H 4.538430 2.771414 2.140177 1.080146 1.799877 17 C 4.449106 1.343374 2.485643 2.942664 4.022141 18 H 4.895994 2.141265 2.770783 2.700769 3.722935 19 H 5.084237 2.136389 3.486056 4.023094 5.102552 16 17 18 19 16 H 0.000000 17 C 2.699713 0.000000 18 H 2.081307 1.080170 0.000000 19 H 3.723406 1.080509 1.801371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635264 0.7830050 0.7641422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5068178339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113122569280E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337348 -0.000092908 0.000332494 2 6 -0.000263201 -0.000070585 0.000274201 3 6 -0.000489071 -0.000064313 0.000468852 4 6 -0.000469480 -0.000079479 0.000464294 5 1 -0.000026599 -0.000008944 0.000025573 6 1 -0.000050050 -0.000005354 0.000047911 7 1 -0.000051776 -0.000000429 0.000054535 8 1 -0.000015684 -0.000006979 0.000016842 9 8 0.001072523 0.000137431 -0.001144024 10 8 0.000147578 0.000222307 0.000029045 11 16 0.001378128 0.000119549 -0.001432792 12 6 -0.000299684 -0.000044804 0.000273908 13 6 -0.000237647 -0.000051662 0.000244908 14 6 -0.000155938 -0.000042226 0.000179286 15 1 -0.000009315 -0.000004382 0.000012330 16 1 -0.000011054 -0.000001904 0.000013022 17 6 -0.000165468 -0.000003429 0.000127634 18 1 0.000002262 -0.000002935 -0.000000971 19 1 -0.000018175 0.000001046 0.000012952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432792 RMS 0.000379422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032469 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 8.18530 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452131 -0.380325 1.844303 2 6 0 -0.084206 0.794971 1.459360 3 6 0 -1.112704 -1.654552 0.479863 4 6 0 -0.073069 -1.641596 1.336435 5 1 0 1.291465 -0.430292 2.538865 6 1 0 0.410084 -2.557640 1.672380 7 1 0 -1.507947 -2.588984 0.078715 8 1 0 0.296880 1.743893 1.839326 9 8 0 0.966707 -0.727051 -1.658842 10 8 0 2.790340 0.608022 -0.340153 11 16 0 1.570452 0.365844 -1.005095 12 6 0 -1.769449 -0.416912 0.021100 13 6 0 -1.227276 0.870672 0.532300 14 6 0 -1.732523 2.064965 0.180699 15 1 0 -1.348904 3.004766 0.548133 16 1 0 -2.569205 2.186514 -0.491527 17 6 0 -2.808216 -0.481279 -0.828314 18 1 0 -3.331830 0.385805 -1.203489 19 1 0 -3.203099 -1.410916 -1.212139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348020 0.000000 3 C 2.435992 2.831499 0.000000 4 C 1.457591 2.439691 1.347117 0.000000 5 H 1.090594 2.135198 3.393867 2.185189 0.000000 6 H 2.184497 3.395541 2.134607 1.088775 2.460334 7 H 3.440549 3.922292 1.091009 2.130323 4.306855 8 H 2.129889 1.090896 3.922307 3.442571 2.491111 9 O 3.557672 3.625487 3.123823 3.299880 4.220696 10 O 3.349015 3.396501 4.585349 4.008846 3.407854 11 S 3.150631 2.999264 3.672387 3.494816 3.642982 12 C 2.874165 2.525331 1.474290 2.471369 3.963397 13 C 2.471184 1.473696 2.528366 2.879291 3.473164 14 C 3.676918 2.442295 3.782655 4.222334 4.575123 15 H 4.047545 2.704254 4.665801 4.882403 4.768038 16 H 4.601438 3.452184 4.221230 4.922049 5.561989 17 C 4.216981 3.779219 2.441855 3.676071 5.305457 18 H 4.918775 4.219626 3.452717 4.602292 6.003839 19 H 4.874901 4.661581 2.700367 4.042961 5.935719 6 7 8 9 10 6 H 0.000000 7 H 2.493911 0.000000 8 H 4.306260 5.013080 0.000000 9 O 3.841604 3.551030 4.334906 0.000000 10 O 4.442671 5.373228 3.501096 2.616677 0.000000 11 S 4.130627 4.402521 3.407599 1.409366 1.410293 12 C 3.472723 2.188516 3.499248 3.225670 4.687502 13 C 3.966617 3.500534 2.189493 3.488178 4.119635 14 C 5.308893 4.660481 2.640569 4.297105 4.780195 15 H 5.941240 5.615665 2.442454 4.915207 4.864851 16 H 6.005469 4.925122 3.720649 4.728019 5.589211 17 C 4.574079 2.637390 4.659325 3.873012 5.724396 18 H 5.562051 3.717522 4.926526 4.463544 6.186736 19 H 4.763456 2.434685 5.613743 4.249059 6.384183 11 12 13 14 15 11 S 0.000000 12 C 3.580604 0.000000 13 C 3.231983 1.487666 0.000000 14 C 3.899072 2.487277 1.343590 0.000000 15 H 4.230729 3.487478 2.137616 1.079536 0.000000 16 H 4.551413 2.771322 2.140195 1.080139 1.799879 17 C 4.463362 1.343385 2.485641 2.942546 4.022028 18 H 4.906336 2.141263 2.770778 2.700618 3.722786 19 H 5.097699 2.136416 3.486056 4.022977 5.102436 16 17 18 19 16 H 0.000000 17 C 2.699569 0.000000 18 H 2.081115 1.080168 0.000000 19 H 3.723252 1.080500 1.801347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577047 0.7769765 0.7589515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0529635446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115042482997E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320931 -0.000082952 0.000317505 2 6 -0.000249550 -0.000062874 0.000260348 3 6 -0.000433286 -0.000053971 0.000410477 4 6 -0.000429199 -0.000069910 0.000422348 5 1 -0.000025958 -0.000008065 0.000025466 6 1 -0.000045646 -0.000004563 0.000043237 7 1 -0.000045014 -0.000000578 0.000046130 8 1 -0.000015333 -0.000006305 0.000016616 9 8 0.000986138 0.000104277 -0.001021846 10 8 0.000121794 0.000193247 0.000021626 11 16 0.001299280 0.000117912 -0.001354421 12 6 -0.000271405 -0.000037512 0.000246634 13 6 -0.000221769 -0.000044561 0.000228032 14 6 -0.000152998 -0.000036024 0.000175047 15 1 -0.000009921 -0.000003732 0.000012922 16 1 -0.000010849 -0.000001533 0.000012684 17 6 -0.000158579 -0.000001635 0.000124192 18 1 0.000000147 -0.000002280 0.000000842 19 1 -0.000016921 0.000001057 0.000012161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354421 RMS 0.000351289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005472963 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 8.48848 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444937 -0.381950 1.851436 2 6 0 -0.089831 0.793537 1.465273 3 6 0 -1.121964 -1.655706 0.488777 4 6 0 -0.082558 -1.643124 1.345554 5 1 0 1.284397 -0.432332 2.545747 6 1 0 0.398419 -2.559498 1.683755 7 1 0 -1.519618 -2.590162 0.090121 8 1 0 0.292734 1.742391 1.843827 9 8 0 0.982832 -0.725689 -1.675616 10 8 0 2.793195 0.611381 -0.339292 11 16 0 1.580928 0.366797 -1.016661 12 6 0 -1.775267 -0.417617 0.026556 13 6 0 -1.232149 0.869687 0.537394 14 6 0 -1.736002 2.064234 0.184651 15 1 0 -1.351666 3.003881 0.551732 16 1 0 -2.572154 2.186182 -0.488150 17 6 0 -2.811854 -0.481335 -0.825582 18 1 0 -3.332749 0.386168 -1.203557 19 1 0 -3.207553 -1.410791 -1.208976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347913 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457644 2.439611 1.347068 0.000000 5 H 1.090550 2.135107 3.393869 2.185187 0.000000 6 H 2.184490 3.395433 2.134567 1.088788 2.460248 7 H 3.440626 3.922340 1.090991 2.130290 4.306835 8 H 2.129800 1.090864 3.922320 3.442503 2.491085 9 O 3.584353 3.650184 3.159066 3.332299 4.242276 10 O 3.361594 3.406094 4.599333 4.023861 3.418956 11 S 3.174442 3.022175 3.696280 3.519521 3.662962 12 C 2.874155 2.525370 1.474218 2.471212 3.963342 13 C 2.471017 1.473652 2.528264 2.879046 3.473002 14 C 3.676749 2.442241 3.782524 4.222094 4.574978 15 H 4.047328 2.704146 4.665670 4.882155 4.767859 16 H 4.601283 3.452137 4.221083 4.921803 5.561846 17 C 4.216988 3.779248 2.441805 3.675954 5.305424 18 H 4.918729 4.219610 3.452652 4.602144 6.003770 19 H 4.874969 4.661637 2.700375 4.042920 5.935734 6 7 8 9 10 6 H 0.000000 7 H 2.493887 0.000000 8 H 4.306163 5.013095 0.000000 9 O 3.871662 3.585574 4.353634 0.000000 10 O 4.458940 5.388380 3.506778 2.617429 0.000000 11 S 4.153766 4.425150 3.425506 1.409066 1.410051 12 C 3.472589 2.188458 3.499248 3.255673 4.697183 13 C 3.966385 3.500464 2.189440 3.514083 4.127796 14 C 5.308668 4.660382 2.640496 4.316981 4.785282 15 H 5.940998 5.615568 2.442318 4.931597 4.868044 16 H 6.005244 4.925007 3.720572 4.746262 5.593669 17 C 4.573990 2.637335 4.659309 3.896397 5.731237 18 H 5.561936 3.717470 4.926461 4.481440 6.190708 19 H 4.763450 2.434686 5.613749 4.271586 6.391754 11 12 13 14 15 11 S 0.000000 12 C 3.601062 0.000000 13 C 3.252904 1.487644 0.000000 14 C 3.914903 2.487191 1.343591 0.000000 15 H 4.244311 3.487391 2.137585 1.079536 0.000000 16 H 4.564819 2.771231 2.140213 1.080131 1.799882 17 C 4.477987 1.343395 2.485644 2.942438 4.021923 18 H 4.917268 2.141260 2.770779 2.700486 3.722653 19 H 5.111394 2.136441 3.486059 4.022867 5.102327 16 17 18 19 16 H 0.000000 17 C 2.699437 0.000000 18 H 2.080952 1.080165 0.000000 19 H 3.723109 1.080490 1.801323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519878 0.7710050 0.7536787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6023797870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116808711737E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305170 -0.000073460 0.000303806 2 6 -0.000239998 -0.000055480 0.000251572 3 6 -0.000382814 -0.000044821 0.000358813 4 6 -0.000390531 -0.000060868 0.000382267 5 1 -0.000025284 -0.000007201 0.000025298 6 1 -0.000041245 -0.000003939 0.000038685 7 1 -0.000038954 -0.000000726 0.000038803 8 1 -0.000015482 -0.000005535 0.000017080 9 8 0.000906712 0.000073920 -0.000913967 10 8 0.000097240 0.000167476 0.000013963 11 16 0.001226885 0.000114046 -0.001281720 12 6 -0.000246268 -0.000030799 0.000222967 13 6 -0.000208369 -0.000037910 0.000214480 14 6 -0.000148496 -0.000030280 0.000169532 15 1 -0.000010307 -0.000003133 0.000013280 16 1 -0.000010292 -0.000001187 0.000012021 17 6 -0.000150537 0.000000435 0.000119642 18 1 -0.000001542 -0.000001625 0.000002269 19 1 -0.000015548 0.000001088 0.000011208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281720 RMS 0.000325954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006067416 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 8.79166 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437513 -0.383511 1.858847 2 6 0 -0.095732 0.792170 1.471516 3 6 0 -1.130828 -1.656740 0.497208 4 6 0 -0.091893 -1.644552 1.354494 5 1 0 1.276915 -0.434317 2.553127 6 1 0 0.387050 -2.561238 1.694766 7 1 0 -1.530488 -2.591171 0.100551 8 1 0 0.288120 1.740935 1.848893 9 8 0 0.998929 -0.724703 -1.691891 10 8 0 2.795908 0.614588 -0.338452 11 16 0 1.591592 0.367751 -1.028589 12 6 0 -1.781000 -0.418235 0.031908 13 6 0 -1.237132 0.868783 0.542612 14 6 0 -1.739646 2.063575 0.188789 15 1 0 -1.354756 3.003058 0.555709 16 1 0 -2.575156 2.185923 -0.484724 17 6 0 -2.815578 -0.481333 -0.822729 18 1 0 -3.334041 0.386554 -1.203149 19 1 0 -3.211969 -1.410602 -1.205835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347814 0.000000 3 C 2.436159 2.831583 0.000000 4 C 1.457692 2.439534 1.347024 0.000000 5 H 1.090505 2.135020 3.393870 2.185183 0.000000 6 H 2.184482 3.395330 2.134530 1.088800 2.460170 7 H 3.440696 3.922380 1.090974 2.130261 4.306815 8 H 2.129716 1.090830 3.922329 3.442436 2.491060 9 O 3.611003 3.675096 3.193229 3.363997 4.264009 10 O 3.374367 3.416007 4.612647 4.038462 3.430563 11 S 3.198997 3.045935 3.719972 3.544372 3.683887 12 C 2.874146 2.525407 1.474151 2.471067 3.963288 13 C 2.470860 1.473610 2.528167 2.878815 3.472848 14 C 3.676594 2.442194 3.782397 4.221867 4.574844 15 H 4.047128 2.704047 4.665542 4.881922 4.767695 16 H 4.601140 3.452095 4.220939 4.921570 5.561712 17 C 4.216992 3.779277 2.441761 3.675845 5.305385 18 H 4.918682 4.219597 3.452594 4.602005 6.003694 19 H 4.875029 4.661689 2.700386 4.042881 5.935740 6 7 8 9 10 6 H 0.000000 7 H 2.493866 0.000000 8 H 4.306069 5.013100 0.000000 9 O 3.900859 3.618632 4.372845 0.000000 10 O 4.474644 5.402528 3.513137 2.618135 0.000000 11 S 4.176908 4.447196 3.444499 1.408785 1.409821 12 C 3.472463 2.188405 3.499244 3.285333 4.706589 13 C 3.966166 3.500393 2.189387 3.540080 4.135976 14 C 5.308455 4.660278 2.640432 4.337193 4.790490 15 H 5.940768 5.615465 2.442196 4.948508 4.871583 16 H 6.005029 4.924886 3.720502 4.764774 5.598108 17 C 4.573906 2.637294 4.659290 3.919838 5.737973 18 H 5.561826 3.717429 4.926394 4.499820 6.194834 19 H 4.763443 2.434701 5.613749 4.293993 6.399089 11 12 13 14 15 11 S 0.000000 12 C 3.621713 0.000000 13 C 3.274352 1.487624 0.000000 14 C 3.931282 2.487107 1.343592 0.000000 15 H 4.258615 3.487305 2.137554 1.079537 0.000000 16 H 4.578572 2.771142 2.140230 1.080123 1.799885 17 C 4.492935 1.343405 2.485651 2.942338 4.021824 18 H 4.928760 2.141258 2.770785 2.700367 3.722531 19 H 5.125247 2.136462 3.486064 4.022762 5.102222 16 17 18 19 16 H 0.000000 17 C 2.699315 0.000000 18 H 2.080809 1.080162 0.000000 19 H 3.722972 1.080480 1.801299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463608 0.7650943 0.7483421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1552827090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118437463638E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290418 -0.000064526 0.000291620 2 6 -0.000233486 -0.000048389 0.000246460 3 6 -0.000336990 -0.000036684 0.000312906 4 6 -0.000353961 -0.000052393 0.000344651 5 1 -0.000024641 -0.000006372 0.000025123 6 1 -0.000036958 -0.000003452 0.000034364 7 1 -0.000033480 -0.000000855 0.000032375 8 1 -0.000015975 -0.000004709 0.000018001 9 8 0.000834434 0.000046515 -0.000819515 10 8 0.000073834 0.000144697 0.000006205 11 16 0.001160241 0.000108072 -0.001214103 12 6 -0.000223726 -0.000024591 0.000202299 13 6 -0.000196875 -0.000031685 0.000203499 14 6 -0.000143020 -0.000024958 0.000163311 15 1 -0.000010545 -0.000002586 0.000013480 16 1 -0.000009484 -0.000000869 0.000011167 17 6 -0.000141910 0.000002636 0.000114563 18 1 -0.000002911 -0.000000984 0.000003408 19 1 -0.000014128 0.000001132 0.000010187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214103 RMS 0.000303210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006814164 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.09483 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429862 -0.384989 1.866550 2 6 0 -0.101964 0.790884 1.478171 3 6 0 -1.139257 -1.657647 0.505133 4 6 0 -0.101015 -1.645865 1.363205 5 1 0 1.269015 -0.436223 2.561029 6 1 0 0.376079 -2.562842 1.705319 7 1 0 -1.540503 -2.592010 0.109972 8 1 0 0.282917 1.739538 1.854679 9 8 0 1.014972 -0.724112 -1.707680 10 8 0 2.798448 0.617640 -0.337642 11 16 0 1.602427 0.368680 -1.040868 12 6 0 -1.786638 -0.418759 0.037161 13 6 0 -1.242236 0.867968 0.547984 14 6 0 -1.743430 2.062998 0.193092 15 1 0 -1.358157 3.002310 0.560049 16 1 0 -2.578138 2.185746 -0.481328 17 6 0 -2.819359 -0.481263 -0.819776 18 1 0 -3.335688 0.386976 -1.202277 19 1 0 -3.216292 -1.410338 -1.202763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347722 0.000000 3 C 2.436236 2.831622 0.000000 4 C 1.457736 2.439460 1.346986 0.000000 5 H 1.090461 2.134938 3.393870 2.185177 0.000000 6 H 2.184475 3.395232 2.134494 1.088810 2.460097 7 H 3.440762 3.922414 1.090956 2.130237 4.306796 8 H 2.129636 1.090796 3.922336 3.442369 2.491035 9 O 3.637648 3.700325 3.226257 3.394907 4.285942 10 O 3.387319 3.426307 4.625227 4.052558 3.442686 11 S 3.224284 3.070629 3.743388 3.569268 3.705765 12 C 2.874138 2.525444 1.474091 2.470932 3.963234 13 C 2.470714 1.473571 2.528076 2.878598 3.472701 14 C 3.676452 2.442153 3.782274 4.221654 4.574720 15 H 4.046943 2.703955 4.665419 4.881700 4.767543 16 H 4.601007 3.452059 4.220800 4.921350 5.561587 17 C 4.216996 3.779306 2.441723 3.675745 5.305344 18 H 4.918637 4.219586 3.452541 4.601874 6.003617 19 H 4.875086 4.661740 2.700398 4.042847 5.935740 6 7 8 9 10 6 H 0.000000 7 H 2.493847 0.000000 8 H 4.305980 5.013100 0.000000 9 O 3.929081 3.650117 4.392708 0.000000 10 O 4.489658 5.415599 3.520344 2.618796 0.000000 11 S 4.199916 4.468571 3.464759 1.408522 1.409601 12 C 3.472346 2.188357 3.499239 3.314624 4.715677 13 C 3.965958 3.500323 2.189333 3.566192 4.144168 14 C 5.308253 4.660171 2.640375 4.357717 4.795768 15 H 5.940550 5.615357 2.442086 4.965939 4.875435 16 H 6.004824 4.924761 3.720439 4.783476 5.602435 17 C 4.573828 2.637264 4.659269 3.943278 5.744545 18 H 5.561722 3.717397 4.926328 4.518649 6.199066 19 H 4.763438 2.434726 5.613745 4.316184 6.406109 11 12 13 14 15 11 S 0.000000 12 C 3.642522 0.000000 13 C 3.296338 1.487608 0.000000 14 C 3.948180 2.487026 1.343593 0.000000 15 H 4.273640 3.487222 2.137522 1.079537 0.000000 16 H 4.592596 2.771055 2.140247 1.080114 1.799888 17 C 4.508157 1.343414 2.485660 2.942242 4.021729 18 H 4.940786 2.141254 2.770795 2.700257 3.722418 19 H 5.139180 2.136481 3.486070 4.022660 5.102120 16 17 18 19 16 H 0.000000 17 C 2.699198 0.000000 18 H 2.080678 1.080157 0.000000 19 H 3.722838 1.080470 1.801275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408106 0.7592491 0.7429617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7119678978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119943815806E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276861 -0.000056218 0.000280946 2 6 -0.000229118 -0.000041626 0.000243828 3 6 -0.000295267 -0.000029412 0.000271962 4 6 -0.000319787 -0.000044469 0.000309861 5 1 -0.000024072 -0.000005595 0.000024969 6 1 -0.000032864 -0.000003065 0.000030336 7 1 -0.000028501 -0.000000938 0.000026714 8 1 -0.000016689 -0.000003880 0.000019178 9 8 0.000769254 0.000022123 -0.000737410 10 8 0.000051569 0.000124644 -0.000001499 11 16 0.001098611 0.000100167 -0.001150956 12 6 -0.000203349 -0.000018848 0.000184133 13 6 -0.000186820 -0.000025866 0.000194468 14 6 -0.000137021 -0.000020031 0.000156808 15 1 -0.000010686 -0.000002094 0.000013565 16 1 -0.000008504 -0.000000578 0.000010234 17 6 -0.000133139 0.000004865 0.000109356 18 1 -0.000004042 -0.000000370 0.000004344 19 1 -0.000012714 0.000001193 0.000009163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150956 RMS 0.000282819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007699591 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.39800 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421987 -0.386367 1.874558 2 6 0 -0.108568 0.789691 1.485300 3 6 0 -1.147207 -1.658419 0.512529 4 6 0 -0.109870 -1.647050 1.371646 5 1 0 1.260689 -0.438033 2.569482 6 1 0 0.365594 -2.564295 1.715335 7 1 0 -1.549605 -2.592678 0.118342 8 1 0 0.277028 1.738213 1.861308 9 8 0 1.030941 -0.723930 -1.723009 10 8 0 2.800786 0.620541 -0.336872 11 16 0 1.613409 0.369554 -1.053479 12 6 0 -1.792162 -0.419180 0.042316 13 6 0 -1.247467 0.867251 0.553530 14 6 0 -1.747327 2.062515 0.197539 15 1 0 -1.361855 3.001648 0.564742 16 1 0 -2.581039 2.185661 -0.478026 17 6 0 -2.823171 -0.481115 -0.816736 18 1 0 -3.337679 0.387445 -1.200942 19 1 0 -3.220474 -1.409988 -1.199798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.436311 2.831659 0.000000 4 C 1.457777 2.439390 1.346952 0.000000 5 H 1.090417 2.134858 3.393871 2.185169 0.000000 6 H 2.184469 3.395139 2.134460 1.088819 2.460031 7 H 3.440825 3.922446 1.090939 2.130216 4.306777 8 H 2.129561 1.090762 3.922341 3.442305 2.491013 9 O 3.664323 3.725960 3.258102 3.424980 4.308132 10 O 3.400436 3.437042 4.637002 4.066069 3.455339 11 S 3.250277 3.096307 3.766438 3.594108 3.728599 12 C 2.874134 2.525482 1.474036 2.470807 3.963183 13 C 2.470577 1.473534 2.527992 2.878394 3.472561 14 C 3.676322 2.442118 3.782157 4.221453 4.574605 15 H 4.046772 2.703870 4.665300 4.881491 4.767402 16 H 4.600885 3.452028 4.220666 4.921142 5.561470 17 C 4.217000 3.779337 2.441689 3.675653 5.305303 18 H 4.918595 4.219580 3.452493 4.601753 6.003540 19 H 4.875140 4.661791 2.700410 4.042818 5.935738 6 7 8 9 10 6 H 0.000000 7 H 2.493828 0.000000 8 H 4.305895 5.013097 0.000000 9 O 3.956241 3.679947 4.413373 0.000000 10 O 4.503875 5.427513 3.528531 2.619414 0.000000 11 S 4.222659 4.489169 3.486420 1.408278 1.409391 12 C 3.472236 2.188312 3.499232 3.343525 4.724402 13 C 3.965762 3.500255 2.189279 3.592441 4.152352 14 C 5.308061 4.660063 2.640325 4.378533 4.801064 15 H 5.940343 5.615248 2.441985 4.983895 4.879565 16 H 6.004628 4.924636 3.720382 4.802302 5.606564 17 C 4.573756 2.637241 4.659246 3.966670 5.750896 18 H 5.561625 3.717372 4.926262 4.537901 6.203362 19 H 4.763434 2.434759 5.613739 4.338082 6.412742 11 12 13 14 15 11 S 0.000000 12 C 3.663439 0.000000 13 C 3.318854 1.487594 0.000000 14 C 3.965565 2.486948 1.343594 0.000000 15 H 4.289377 3.487142 2.137489 1.079536 0.000000 16 H 4.606819 2.770970 2.140263 1.080105 1.799892 17 C 4.523597 1.343423 2.485671 2.942150 4.021637 18 H 4.953316 2.141251 2.770807 2.700153 3.722309 19 H 5.153116 2.136498 3.486077 4.022560 5.102020 16 17 18 19 16 H 0.000000 17 C 2.699082 0.000000 18 H 2.080551 1.080152 0.000000 19 H 3.722704 1.080459 1.801251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353262 0.7534753 0.7375578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2728117578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121341543581E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264520 -0.000048571 0.000271598 2 6 -0.000226144 -0.000035239 0.000242693 3 6 -0.000257228 -0.000022885 0.000235382 4 6 -0.000288132 -0.000037058 0.000278005 5 1 -0.000023602 -0.000004883 0.000024827 6 1 -0.000029020 -0.000002735 0.000026638 7 1 -0.000023944 -0.000000939 0.000021723 8 1 -0.000017540 -0.000003113 0.000020443 9 8 0.000710922 0.000000728 -0.000666438 10 8 0.000030417 0.000107058 -0.000009069 11 16 0.001041295 0.000090571 -0.001091528 12 6 -0.000184808 -0.000013548 0.000168074 13 6 -0.000177832 -0.000020452 0.000186875 14 6 -0.000130811 -0.000015485 0.000150302 15 1 -0.000010769 -0.000001660 0.000013568 16 1 -0.000007410 -0.000000318 0.000009309 17 6 -0.000124544 0.000007057 0.000104283 18 1 -0.000004986 0.000000195 0.000005130 19 1 -0.000011345 0.000001276 0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091528 RMS 0.000264517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008708072 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.70117 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413894 -0.387632 1.882881 2 6 0 -0.115572 0.788602 1.492947 3 6 0 -1.154639 -1.659049 0.519370 4 6 0 -0.118413 -1.648095 1.379784 5 1 0 1.251929 -0.439729 2.578508 6 1 0 0.355667 -2.565586 1.724754 7 1 0 -1.557736 -2.593173 0.125624 8 1 0 0.270385 1.736972 1.868867 9 8 0 1.046824 -0.724165 -1.737912 10 8 0 2.802889 0.623293 -0.336149 11 16 0 1.624508 0.370344 -1.066391 12 6 0 -1.797557 -0.419491 0.047370 13 6 0 -1.252824 0.866642 0.559261 14 6 0 -1.751317 2.062133 0.202114 15 1 0 -1.365836 3.001083 0.569777 16 1 0 -2.583808 2.185677 -0.474868 17 6 0 -2.826994 -0.480882 -0.813616 18 1 0 -3.340006 0.387970 -1.199144 19 1 0 -3.224477 -1.409548 -1.196964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436383 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 1.090373 2.134783 3.393871 2.185160 0.000000 6 H 2.184463 3.395051 2.134428 1.088828 2.459969 7 H 3.440885 3.922475 1.090922 2.130198 4.306760 8 H 2.129491 1.090727 3.922346 3.442244 2.490993 9 O 3.691070 3.752076 3.288733 3.454193 4.330641 10 O 3.413702 3.448237 4.647906 4.078926 3.468533 11 S 3.276938 3.122984 3.789028 3.618790 3.752375 12 C 2.874131 2.525520 1.473985 2.470692 3.963134 13 C 2.470450 1.473500 2.527914 2.878202 3.472427 14 C 3.676203 2.442088 3.782047 4.221264 4.574500 15 H 4.046612 2.703790 4.665188 4.881294 4.767272 16 H 4.600773 3.452000 4.220539 4.920946 5.561361 17 C 4.217007 3.779370 2.441660 3.675568 5.305263 18 H 4.918557 4.219578 3.452450 4.601640 6.003467 19 H 4.875193 4.661843 2.700423 4.042793 5.935735 6 7 8 9 10 6 H 0.000000 7 H 2.493810 0.000000 8 H 4.305815 5.013091 0.000000 9 O 3.982284 3.708057 4.434965 0.000000 10 O 4.517208 5.438193 3.537790 2.619990 0.000000 11 S 4.245013 4.508881 3.509568 1.408051 1.409191 12 C 3.472134 2.188272 3.499224 3.372026 4.732715 13 C 3.965577 3.500191 2.189225 3.618847 4.160504 14 C 5.307880 4.659957 2.640280 4.399631 4.806328 15 H 5.940147 5.615140 2.441891 5.002382 4.883939 16 H 6.004444 4.924512 3.720329 4.821198 5.610419 17 C 4.573690 2.637226 4.659222 3.989984 5.756975 18 H 5.561535 3.717353 4.926198 4.557564 6.207681 19 H 4.763433 2.434796 5.613731 4.359632 6.418925 11 12 13 14 15 11 S 0.000000 12 C 3.684403 0.000000 13 C 3.341870 1.487583 0.000000 14 C 3.983397 2.486873 1.343595 0.000000 15 H 4.305809 3.487064 2.137457 1.079536 0.000000 16 H 4.621175 2.770888 2.140279 1.080096 1.799896 17 C 4.539201 1.343431 2.485684 2.942059 4.021547 18 H 4.966320 2.141248 2.770820 2.700051 3.722202 19 H 5.166984 2.136512 3.486085 4.022461 5.101920 16 17 18 19 16 H 0.000000 17 C 2.698967 0.000000 18 H 2.080423 1.080147 0.000000 19 H 3.722569 1.080449 1.801228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299002 0.7477798 0.7321500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8382522552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122642942189E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253293 -0.000041614 0.000263250 2 6 -0.000223934 -0.000029280 0.000242233 3 6 -0.000222549 -0.000017006 0.000202668 4 6 -0.000259002 -0.000030102 0.000249054 5 1 -0.000023232 -0.000004249 0.000024668 6 1 -0.000025455 -0.000002417 0.000023276 7 1 -0.000019758 -0.000000815 0.000017343 8 1 -0.000018459 -0.000002467 0.000021660 9 8 0.000659026 -0.000017755 -0.000605323 10 8 0.000010470 0.000091725 -0.000016405 11 16 0.000987479 0.000079546 -0.001035013 12 6 -0.000167854 -0.000008688 0.000153794 13 6 -0.000169615 -0.000015438 0.000180296 14 6 -0.000124605 -0.000011306 0.000143961 15 1 -0.000010817 -0.000001288 0.000013502 16 1 -0.000006243 -0.000000090 0.000008460 17 6 -0.000116336 0.000009163 0.000099485 18 1 -0.000005779 0.000000689 0.000005811 19 1 -0.000010045 0.000001390 0.000007281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035013 RMS 0.000248014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009807158 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.00434 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405590 -0.388770 1.891523 2 6 0 -0.122989 0.787627 1.501136 3 6 0 -1.161518 -1.659532 0.525638 4 6 0 -0.126606 -1.648989 1.387595 5 1 0 1.242734 -0.441297 2.588121 6 1 0 0.346352 -2.566702 1.733536 7 1 0 -1.564850 -2.593492 0.131789 8 1 0 0.262942 1.735827 1.877412 9 8 0 1.062616 -0.724817 -1.752431 10 8 0 2.804731 0.625904 -0.335481 11 16 0 1.635689 0.371019 -1.079564 12 6 0 -1.802803 -0.419685 0.052317 13 6 0 -1.258302 0.866147 0.565183 14 6 0 -1.755382 2.061860 0.206804 15 1 0 -1.370090 3.000622 0.575144 16 1 0 -2.586409 2.185800 -0.471886 17 6 0 -2.830811 -0.480558 -0.810424 18 1 0 -3.342665 0.388557 -1.196879 19 1 0 -3.228275 -1.409011 -1.194277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.436453 2.831735 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 H 1.090330 2.134711 3.393871 2.185149 0.000000 6 H 2.184458 3.394969 2.134396 1.088836 2.459911 7 H 3.440944 3.922504 1.090905 2.130183 4.306743 8 H 2.129427 1.090692 3.922351 3.442186 2.490977 9 O 3.717931 3.778735 3.318141 3.482543 4.353529 10 O 3.427097 3.459893 4.657883 4.091072 3.482270 11 S 3.304207 3.150638 3.811059 3.643211 3.777060 12 C 2.874131 2.525560 1.473940 2.470584 3.963088 13 C 2.470330 1.473468 2.527842 2.878021 3.472301 14 C 3.676094 2.442063 3.781942 4.221087 4.574403 15 H 4.046464 2.703714 4.665082 4.881108 4.767152 16 H 4.600670 3.451976 4.220420 4.920762 5.561261 17 C 4.217017 3.779405 2.441635 3.675492 5.305226 18 H 4.918524 4.219580 3.452411 4.601536 6.003397 19 H 4.875247 4.661896 2.700436 4.042772 5.935734 6 7 8 9 10 6 H 0.000000 7 H 2.493793 0.000000 8 H 4.305742 5.013085 0.000000 9 O 4.007186 3.734409 4.457578 0.000000 10 O 4.529591 5.447576 3.548171 2.620526 0.000000 11 S 4.266863 4.527598 3.534238 1.407841 1.409002 12 C 3.472037 2.188235 3.499215 3.400124 4.740571 13 C 3.965403 3.500129 2.189171 3.645430 4.168591 14 C 5.307710 4.659853 2.640239 4.421005 4.811515 15 H 5.939962 5.615034 2.441803 5.021410 4.888523 16 H 6.004269 4.924392 3.720280 4.840131 5.613936 17 C 4.573630 2.637217 4.659199 4.013205 5.762739 18 H 5.561451 3.717338 4.926135 4.577635 6.211990 19 H 4.763434 2.434837 5.613722 4.380800 6.424607 11 12 13 14 15 11 S 0.000000 12 C 3.705346 0.000000 13 C 3.365342 1.487574 0.000000 14 C 4.001631 2.486802 1.343597 0.000000 15 H 4.322913 3.486989 2.137424 1.079536 0.000000 16 H 4.635603 2.770809 2.140295 1.080087 1.799900 17 C 4.554913 1.343439 2.485698 2.941970 4.021458 18 H 4.979767 2.141244 2.770835 2.699951 3.722097 19 H 5.180715 2.136524 3.486092 4.022361 5.101820 16 17 18 19 16 H 0.000000 17 C 2.698852 0.000000 18 H 2.080293 1.080141 0.000000 19 H 3.722433 1.080438 1.801206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245292 0.7421701 0.7267563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4087531119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123858674173E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242984 -0.000035369 0.000255505 2 6 -0.000221955 -0.000023792 0.000241756 3 6 -0.000190998 -0.000011690 0.000173444 4 6 -0.000232290 -0.000023539 0.000222833 5 1 -0.000022953 -0.000003702 0.000024448 6 1 -0.000022181 -0.000002074 0.000020240 7 1 -0.000015901 -0.000000529 0.000013525 8 1 -0.000019395 -0.000001993 0.000022722 9 8 0.000613052 -0.000033452 -0.000552778 10 8 -0.000008169 0.000078438 -0.000023452 11 16 0.000936335 0.000067370 -0.000980525 12 6 -0.000152308 -0.000004268 0.000141026 13 6 -0.000161928 -0.000010829 0.000174383 14 6 -0.000118539 -0.000007482 0.000137868 15 1 -0.000010840 -0.000000980 0.000013373 16 1 -0.000005039 0.000000108 0.000007731 17 6 -0.000108642 0.000011150 0.000095021 18 1 -0.000006433 0.000001093 0.000006410 19 1 -0.000008833 0.000001541 0.000006468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980525 RMS 0.000233004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010967446 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.30750 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397085 -0.389773 1.900478 2 6 0 -0.130820 0.786774 1.509869 3 6 0 -1.167819 -1.659861 0.531321 4 6 0 -0.134423 -1.649725 1.395062 5 1 0 1.233109 -0.442726 2.598323 6 1 0 0.337690 -2.567636 1.741655 7 1 0 -1.570915 -2.593632 0.136827 8 1 0 0.254683 1.734785 1.886959 9 8 0 1.078326 -0.725879 -1.766617 10 8 0 2.806286 0.628384 -0.334874 11 16 0 1.646914 0.371551 -1.092947 12 6 0 -1.807886 -0.419759 0.057154 13 6 0 -1.263891 0.865773 0.571290 14 6 0 -1.759506 2.061702 0.211598 15 1 0 -1.374602 3.000273 0.580832 16 1 0 -2.588818 2.186035 -0.469100 17 6 0 -2.834610 -0.480139 -0.807162 18 1 0 -3.345652 0.389211 -1.194147 19 1 0 -3.231851 -1.408374 -1.191743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831774 0.000000 4 C 1.457883 2.439205 1.346870 0.000000 5 H 1.090287 2.134643 3.393872 2.185137 0.000000 6 H 2.184454 3.394893 2.134366 1.088843 2.459858 7 H 3.441000 3.922532 1.090890 2.130170 4.306728 8 H 2.129368 1.090658 3.922358 3.442132 2.490965 9 O 3.744949 3.805983 3.346343 3.510052 4.376852 10 O 3.440595 3.471996 4.666891 4.102466 3.496542 11 S 3.332008 3.179213 3.832441 3.667274 3.802598 12 C 2.874133 2.525600 1.473898 2.470484 3.963044 13 C 2.470219 1.473439 2.527777 2.877851 3.472181 14 C 3.675994 2.442041 3.781845 4.220920 4.574314 15 H 4.046326 2.703642 4.664982 4.880931 4.767039 16 H 4.600576 3.451956 4.220308 4.920590 5.561168 17 C 4.217029 3.779441 2.441613 3.675422 5.305192 18 H 4.918496 4.219585 3.452375 4.601440 6.003332 19 H 4.875300 4.661949 2.700449 4.042755 5.935734 6 7 8 9 10 6 H 0.000000 7 H 2.493777 0.000000 8 H 4.305675 5.013079 0.000000 9 O 4.030953 3.759000 4.481280 0.000000 10 O 4.540979 5.455619 3.559683 2.621022 0.000000 11 S 4.288106 4.545225 3.560415 1.407648 1.408823 12 C 3.471947 2.188202 3.499206 3.427838 4.747934 13 C 3.965239 3.500072 2.189118 3.672212 4.176581 14 C 5.307549 4.659752 2.640202 4.442660 4.816585 15 H 5.939787 5.614931 2.441720 5.040989 4.893281 16 H 6.004105 4.924276 3.720234 4.859088 5.617067 17 C 4.573576 2.637213 4.659174 4.036336 5.768153 18 H 5.561375 3.717329 4.926073 4.598122 6.216260 19 H 4.763437 2.434880 5.613713 4.401580 6.429751 11 12 13 14 15 11 S 0.000000 12 C 3.726198 0.000000 13 C 3.389208 1.487568 0.000000 14 C 4.020217 2.486733 1.343599 0.000000 15 H 4.340653 3.486917 2.137390 1.079537 0.000000 16 H 4.650049 2.770733 2.140311 1.080077 1.799905 17 C 4.570679 1.343447 2.485712 2.941883 4.021370 18 H 4.993622 2.141240 2.770849 2.699853 3.721993 19 H 5.194250 2.136534 3.486100 4.022262 5.101721 16 17 18 19 16 H 0.000000 17 C 2.698737 0.000000 18 H 2.080161 1.080135 0.000000 19 H 3.722295 1.080428 1.801185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192140 0.7366535 0.7213921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9847583124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124997673660E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233327 -0.000029836 0.000247922 2 6 -0.000219771 -0.000018808 0.000240710 3 6 -0.000162385 -0.000006870 0.000147379 4 6 -0.000207847 -0.000017326 0.000199114 5 1 -0.000022739 -0.000003246 0.000024122 6 1 -0.000019199 -0.000001680 0.000017512 7 1 -0.000012353 -0.000000058 0.000010242 8 1 -0.000020294 -0.000001719 0.000023541 9 8 0.000572411 -0.000046527 -0.000507552 10 8 -0.000025371 0.000067010 -0.000030173 11 16 0.000887037 0.000054329 -0.000927164 12 6 -0.000138030 -0.000000294 0.000129546 13 6 -0.000154581 -0.000006624 0.000168837 14 6 -0.000112686 -0.000004000 0.000132049 15 1 -0.000010848 -0.000000737 0.000013185 16 1 -0.000003826 0.000000278 0.000007145 17 6 -0.000101514 0.000012993 0.000090884 18 1 -0.000006958 0.000001388 0.000006949 19 1 -0.000007719 0.000001729 0.000005754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927164 RMS 0.000219181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012163890 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.61067 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388396 -0.390636 1.909731 2 6 0 -0.139053 0.786046 1.519132 3 6 0 -1.173527 -1.660033 0.536418 4 6 0 -0.141843 -1.650297 1.402173 5 1 0 1.223067 -0.444010 2.609096 6 1 0 0.329702 -2.568383 1.749100 7 1 0 -1.575920 -2.593590 0.140744 8 1 0 0.245613 1.733852 1.897496 9 8 0 1.093973 -0.727338 -1.780527 10 8 0 2.807535 0.630747 -0.334337 11 16 0 1.658144 0.371913 -1.106483 12 6 0 -1.812798 -0.419708 0.061878 13 6 0 -1.269582 0.865523 0.577576 14 6 0 -1.763677 2.061663 0.216490 15 1 0 -1.379360 3.000039 0.586829 16 1 0 -2.591022 2.186387 -0.466511 17 6 0 -2.838385 -0.479621 -0.803829 18 1 0 -3.348962 0.389934 -1.190948 19 1 0 -3.235199 -1.407634 -1.189358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347350 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439151 1.346848 0.000000 5 H 1.090245 2.134580 3.393873 2.185125 0.000000 6 H 2.184452 3.394822 2.134338 1.088850 2.459808 7 H 3.441056 3.922561 1.090874 2.130160 4.306714 8 H 2.129316 1.090625 3.922365 3.442082 2.490958 9 O 3.772163 3.833854 3.373383 3.536760 4.400652 10 O 3.454171 3.484515 4.674906 4.113084 3.511331 11 S 3.360252 3.208626 3.853089 3.690886 3.828910 12 C 2.874137 2.525640 1.473860 2.470391 3.963002 13 C 2.470115 1.473412 2.527717 2.877691 3.472067 14 C 3.675902 2.442023 3.781752 4.220762 4.574232 15 H 4.046197 2.703574 4.664888 4.880764 4.766934 16 H 4.600490 3.451940 4.220202 4.920427 5.561081 17 C 4.217043 3.779479 2.441595 3.675360 5.305160 18 H 4.918471 4.219592 3.452344 4.601352 6.003270 19 H 4.875355 4.662003 2.700462 4.042743 5.935736 6 7 8 9 10 6 H 0.000000 7 H 2.493761 0.000000 8 H 4.305615 5.013075 0.000000 9 O 4.053618 3.781866 4.506110 0.000000 10 O 4.551351 5.462301 3.572305 2.621480 0.000000 11 S 4.308649 4.561683 3.588038 1.407472 1.408653 12 C 3.471863 2.188172 3.499196 3.455200 4.754778 13 C 3.965084 3.500018 2.189065 3.699223 4.184446 14 C 5.307396 4.659653 2.640169 4.464613 4.821505 15 H 5.939620 5.614830 2.441642 5.061136 4.898181 16 H 6.003949 4.924163 3.720191 4.878076 5.619778 17 C 4.573527 2.637215 4.659149 4.059402 5.773193 18 H 5.561304 3.717325 4.926010 4.619045 6.220469 19 H 4.763444 2.434927 5.613703 4.421992 6.434337 11 12 13 14 15 11 S 0.000000 12 C 3.746888 0.000000 13 C 3.413398 1.487564 0.000000 14 C 4.039106 2.486668 1.343601 0.000000 15 H 4.358989 3.486848 2.137357 1.079537 0.000000 16 H 4.664471 2.770660 2.140328 1.080068 1.799911 17 C 4.586446 1.343453 2.485726 2.941797 4.021283 18 H 5.007851 2.141236 2.770863 2.699757 3.721891 19 H 5.207539 2.136542 3.486108 4.022164 5.101623 16 17 18 19 16 H 0.000000 17 C 2.698624 0.000000 18 H 2.080030 1.080128 0.000000 19 H 3.722158 1.080417 1.801166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139597 0.7312357 0.7160697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5666472444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126067135060E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224042 -0.000025005 0.000240097 2 6 -0.000217022 -0.000014338 0.000238654 3 6 -0.000136564 -0.000002487 0.000124208 4 6 -0.000185478 -0.000011431 0.000177623 5 1 -0.000022554 -0.000002882 0.000023643 6 1 -0.000016498 -0.000001220 0.000015062 7 1 -0.000009097 0.000000607 0.000007457 8 1 -0.000021115 -0.000001658 0.000024060 9 8 0.000536484 -0.000057188 -0.000468484 10 8 -0.000040976 0.000057254 -0.000036537 11 16 0.000838780 0.000040724 -0.000874094 12 6 -0.000124911 0.000003239 0.000119156 13 6 -0.000147425 -0.000002825 0.000163412 14 6 -0.000107081 -0.000000844 0.000126483 15 1 -0.000010839 -0.000000558 0.000012935 16 1 -0.000002636 0.000000422 0.000006712 17 6 -0.000094962 0.000014673 0.000087039 18 1 -0.000007354 0.000001565 0.000007432 19 1 -0.000006710 0.000001954 0.000005139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874094 RMS 0.000206253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013380388 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.91384 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379542 -0.391355 1.919258 2 6 0 -0.147667 0.785446 1.528896 3 6 0 -1.178642 -1.660044 0.540935 4 6 0 -0.148858 -1.650702 1.408923 5 1 0 1.212631 -0.445147 2.620410 6 1 0 0.322398 -2.568937 1.755872 7 1 0 -1.579874 -2.593364 0.143565 8 1 0 0.235757 1.733029 1.908983 9 8 0 1.109590 -0.729182 -1.794226 10 8 0 2.808465 0.633009 -0.333877 11 16 0 1.669339 0.372080 -1.120111 12 6 0 -1.817534 -0.419529 0.066487 13 6 0 -1.275364 0.865400 0.584027 14 6 0 -1.767890 2.061745 0.221476 15 1 0 -1.384352 2.999923 0.593125 16 1 0 -2.593023 2.186860 -0.464109 17 6 0 -2.842136 -0.479004 -0.800425 18 1 0 -3.352593 0.390729 -1.187289 19 1 0 -3.238324 -1.406790 -1.187113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436654 2.831854 0.000000 4 C 1.457945 2.439101 1.346829 0.000000 5 H 1.090204 2.134520 3.393873 2.185112 0.000000 6 H 2.184451 3.394756 2.134310 1.088858 2.459761 7 H 3.441110 3.922590 1.090860 2.130153 4.306702 8 H 2.129269 1.090593 3.922375 3.442038 2.490956 9 O 3.799613 3.862374 3.399336 3.562731 4.424963 10 O 3.467796 3.497410 4.681924 4.122917 3.526601 11 S 3.388831 3.238768 3.872931 3.713960 3.855896 12 C 2.874143 2.525680 1.473825 2.470304 3.962963 13 C 2.470018 1.473387 2.527662 2.877540 3.471960 14 C 3.675817 2.442009 3.781664 4.220612 4.574156 15 H 4.046075 2.703510 4.664797 4.880604 4.766835 16 H 4.600410 3.451926 4.220101 4.920272 5.561000 17 C 4.217057 3.779515 2.441581 3.675302 5.305129 18 H 4.918447 4.219598 3.452316 4.601269 6.003210 19 H 4.875408 4.662056 2.700477 4.042734 5.935738 6 7 8 9 10 6 H 0.000000 7 H 2.493746 0.000000 8 H 4.305562 5.013072 0.000000 9 O 4.075238 3.803081 4.532088 0.000000 10 O 4.560706 5.467627 3.585985 2.621899 0.000000 11 S 4.328407 4.576911 3.617008 1.407312 1.408494 12 C 3.471784 2.188145 3.499186 3.482268 4.761091 13 C 3.964938 3.499968 2.189013 3.726497 4.192161 14 C 5.307249 4.659556 2.640140 4.486894 4.826254 15 H 5.939460 5.614730 2.441569 5.081872 4.903196 16 H 6.003799 4.924051 3.720152 4.897127 5.622054 17 C 4.573484 2.637223 4.659121 4.082447 5.777849 18 H 5.561239 3.717326 4.925944 4.640436 6.224600 19 H 4.763453 2.434978 5.613690 4.442083 6.438358 11 12 13 14 15 11 S 0.000000 12 C 3.767352 0.000000 13 C 3.437837 1.487561 0.000000 14 C 4.058247 2.486606 1.343603 0.000000 15 H 4.377873 3.486782 2.137324 1.079538 0.000000 16 H 4.678835 2.770592 2.140344 1.080058 1.799917 17 C 4.602168 1.343460 2.485740 2.941715 4.021200 18 H 5.022415 2.141233 2.770875 2.699666 3.721793 19 H 5.220539 2.136549 3.486115 4.022068 5.101528 16 17 18 19 16 H 0.000000 17 C 2.698517 0.000000 18 H 2.079909 1.080122 0.000000 19 H 3.722025 1.080407 1.801147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087746 0.7259211 0.7107984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1546988081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127072602241E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214853 -0.000020849 0.000231684 2 6 -0.000213428 -0.000010380 0.000235268 3 6 -0.000113395 0.000001504 0.000103677 4 6 -0.000164987 -0.000005841 0.000158082 5 1 -0.000022367 -0.000002605 0.000022986 6 1 -0.000014063 -0.000000690 0.000012868 7 1 -0.000006134 0.000001454 0.000005143 8 1 -0.000021814 -0.000001799 0.000024249 9 8 0.000504682 -0.000065599 -0.000434482 10 8 -0.000054846 0.000048995 -0.000042530 11 16 0.000790854 0.000026790 -0.000820646 12 6 -0.000112865 0.000006337 0.000109687 13 6 -0.000140347 0.000000565 0.000157908 14 6 -0.000101739 0.000002003 0.000121145 15 1 -0.000010806 -0.000000436 0.000012625 16 1 -0.000001501 0.000000545 0.000006426 17 6 -0.000088961 0.000016179 0.000083428 18 1 -0.000007623 0.000001619 0.000007863 19 1 -0.000005807 0.000002209 0.000004619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820646 RMS 0.000193962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014614792 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 11.21700 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370544 -0.391930 1.929026 2 6 0 -0.156636 0.784973 1.539119 3 6 0 -1.183172 -1.659890 0.544888 4 6 0 -0.155463 -1.650937 1.415311 5 1 0 1.201833 -0.446139 2.632217 6 1 0 0.315774 -2.569296 1.761980 7 1 0 -1.582801 -2.592948 0.145330 8 1 0 0.225154 1.732314 1.921359 9 8 0 1.125226 -0.731393 -1.807779 10 8 0 2.809070 0.635191 -0.333505 11 16 0 1.680458 0.372030 -1.133765 12 6 0 -1.822094 -0.419221 0.070983 13 6 0 -1.281227 0.865404 0.590631 14 6 0 -1.772142 2.061951 0.226555 15 1 0 -1.389568 2.999928 0.599708 16 1 0 -2.594833 2.187456 -0.461872 17 6 0 -2.845866 -0.478285 -0.796946 18 1 0 -3.356540 0.391594 -1.183176 19 1 0 -3.241238 -1.405841 -1.184993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439055 1.346811 0.000000 5 H 1.090164 2.134464 3.393874 2.185098 0.000000 6 H 2.184450 3.394695 2.134285 1.088865 2.459717 7 H 3.441164 3.922620 1.090847 2.130147 4.306690 8 H 2.129228 1.090563 3.922385 3.441997 2.490960 9 O 3.827335 3.891563 3.424302 3.588040 4.449809 10 O 3.481441 3.510637 4.687959 4.131972 3.542314 11 S 3.417631 3.269518 3.891908 3.736414 3.883439 12 C 2.874149 2.525719 1.473793 2.470222 3.962926 13 C 2.469927 1.473365 2.527611 2.877397 3.471859 14 C 3.675737 2.441998 3.781577 4.220465 4.574085 15 H 4.045959 2.703450 4.664709 4.880448 4.766742 16 H 4.600336 3.451917 4.220003 4.920122 5.560925 17 C 4.217070 3.779548 2.441570 3.675250 5.305098 18 H 4.918421 4.219600 3.452292 4.601191 6.003148 19 H 4.875459 4.662105 2.700494 4.042729 5.935740 6 7 8 9 10 6 H 0.000000 7 H 2.493733 0.000000 8 H 4.305516 5.013071 0.000000 9 O 4.095885 3.822752 4.559216 0.000000 10 O 4.569060 5.471626 3.600655 2.622282 0.000000 11 S 4.347309 4.590865 3.647200 1.407167 1.408345 12 C 3.471710 2.188122 3.499174 3.509115 4.766873 13 C 3.964800 3.499920 2.188962 3.754084 4.199709 14 C 5.307106 4.659457 2.640116 4.509548 4.830819 15 H 5.939303 5.614630 2.441502 5.103228 4.908302 16 H 6.003652 4.923938 3.720117 4.916298 5.623893 17 C 4.573445 2.637237 4.659088 4.105535 5.782120 18 H 5.561178 3.717334 4.925870 4.662344 6.228645 19 H 4.763467 2.435036 5.613672 4.461923 6.441822 11 12 13 14 15 11 S 0.000000 12 C 3.787528 0.000000 13 C 3.462446 1.487560 0.000000 14 C 4.077591 2.486547 1.343604 0.000000 15 H 4.397253 3.486719 2.137291 1.079540 0.000000 16 H 4.693115 2.770528 2.140361 1.080048 1.799924 17 C 4.617802 1.343465 2.485753 2.941639 4.021121 18 H 5.037278 2.141229 2.770886 2.699583 3.721701 19 H 5.233215 2.136554 3.486121 4.021976 5.101435 16 17 18 19 16 H 0.000000 17 C 2.698419 0.000000 18 H 2.079807 1.080116 0.000000 19 H 3.721898 1.080398 1.801130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036696 0.7207115 0.7055848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7490757267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000027 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018155390E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-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 -0.000205528 -0.000017322 0.000222429 2 6 -0.000208800 -0.000006915 0.000230361 3 6 -0.000092750 0.000005141 0.000085557 4 6 -0.000146180 -0.000000560 0.000140230 5 1 -0.000022139 -0.000002405 0.000022132 6 1 -0.000011875 -0.000000097 0.000010904 7 1 -0.000003463 0.000002460 0.000003266 8 1 -0.000022358 -0.000002120 0.000024098 9 8 0.000476454 -0.000071932 -0.000404558 10 8 -0.000066847 0.000042048 -0.000048129 11 16 0.000742672 0.000012757 -0.000766388 12 6 -0.000101814 0.000009008 0.000100989 13 6 -0.000133277 0.000003552 0.000152183 14 6 -0.000096652 0.000004561 0.000115985 15 1 -0.000010747 -0.000000366 0.000012255 16 1 -0.000000449 0.000000649 0.000006269 17 6 -0.000083469 0.000017500 0.000079990 18 1 -0.000007768 0.000001553 0.000008242 19 1 -0.000005008 0.000002487 0.000004185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766388 RMS 0.000182098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015872262 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 11.52018 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361427 -0.392363 1.938998 2 6 0 -0.165930 0.784625 1.549756 3 6 0 -1.187132 -1.659568 0.548296 4 6 0 -0.161662 -1.651000 1.421335 5 1 0 1.190710 -0.446988 2.644460 6 1 0 0.309821 -2.569456 1.767436 7 1 0 -1.584741 -2.592339 0.146093 8 1 0 0.213850 1.731706 1.934553 9 8 0 1.140939 -0.733956 -1.821256 10 8 0 2.809350 0.637312 -0.333230 11 16 0 1.691461 0.371742 -1.147378 12 6 0 -1.826485 -0.418782 0.075370 13 6 0 -1.287163 0.865538 0.597373 14 6 0 -1.776435 2.062282 0.231732 15 1 0 -1.394999 3.000054 0.606569 16 1 0 -2.596474 2.188178 -0.459766 17 6 0 -2.849583 -0.477464 -0.793388 18 1 0 -3.360801 0.392531 -1.178618 19 1 0 -3.243961 -1.404785 -1.182980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458000 2.439012 1.346796 0.000000 5 H 1.090125 2.134413 3.393875 2.185084 0.000000 6 H 2.184451 3.394640 2.134260 1.088872 2.459676 7 H 3.441216 3.922649 1.090835 2.130144 4.306680 8 H 2.129194 1.090534 3.922397 3.441962 2.490970 9 O 3.855364 3.921442 3.448398 3.612773 4.475204 10 O 3.495080 3.524150 4.693040 4.140264 3.558419 11 S 3.446529 3.300743 3.909966 3.758169 3.911407 12 C 2.874155 2.525756 1.473764 2.470145 3.962889 13 C 2.469843 1.473345 2.527564 2.877261 3.471764 14 C 3.675662 2.441991 3.781490 4.220322 4.574018 15 H 4.045849 2.703394 4.664620 4.880294 4.766654 16 H 4.600265 3.451910 4.219904 4.919973 5.560853 17 C 4.217079 3.779574 2.441563 3.675201 5.305063 18 H 4.918391 4.219593 3.452272 4.601116 6.003081 19 H 4.875506 4.662149 2.700514 4.042727 5.935737 6 7 8 9 10 6 H 0.000000 7 H 2.493721 0.000000 8 H 4.305476 5.013071 0.000000 9 O 4.115644 3.841012 4.587492 0.000000 10 O 4.576440 5.474343 3.616236 2.622631 0.000000 11 S 4.365285 4.603514 3.678469 1.407037 1.408205 12 C 3.471640 2.188102 3.499161 3.535834 4.772134 13 C 3.964668 3.499874 2.188913 3.782039 4.207081 14 C 5.306962 4.659354 2.640097 4.532634 4.835199 15 H 5.939146 5.614525 2.441443 5.125246 4.913485 16 H 6.003504 4.923821 3.720087 4.935663 5.625312 17 C 4.573410 2.637261 4.659046 4.128748 5.786017 18 H 5.561121 3.717351 4.925785 4.684829 6.232606 19 H 4.763484 2.435104 5.613648 4.481601 6.444750 11 12 13 14 15 11 S 0.000000 12 C 3.807359 0.000000 13 C 3.487146 1.487560 0.000000 14 C 4.097093 2.486491 1.343606 0.000000 15 H 4.417080 3.486660 2.137258 1.079542 0.000000 16 H 4.707296 2.770469 2.140377 1.080038 1.799932 17 C 4.633308 1.343470 2.485764 2.941569 4.021048 18 H 5.052402 2.141224 2.770894 2.699514 3.721619 19 H 5.245541 2.136558 3.486126 4.021890 5.101348 16 17 18 19 16 H 0.000000 17 C 2.698336 0.000000 18 H 2.079735 1.080110 0.000000 19 H 3.721782 1.080388 1.801114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986579 0.7156064 0.7004331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3498297975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128906679521E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-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 -0.000195893 -0.000014358 0.000212182 2 6 -0.000203043 -0.000003925 0.000223871 3 6 -0.000074497 0.000008449 0.000069629 4 6 -0.000128885 0.000004397 0.000123846 5 1 -0.000021833 -0.000002273 0.000021077 6 1 -0.000009916 0.000000548 0.000009139 7 1 -0.000001086 0.000003588 0.000001785 8 1 -0.000022722 -0.000002591 0.000023614 9 8 0.000451285 -0.000076381 -0.000377856 10 8 -0.000076835 0.000036234 -0.000053272 11 16 0.000693804 -0.000001143 -0.000711177 12 6 -0.000091694 0.000011279 0.000092948 13 6 -0.000126177 0.000006140 0.000146143 14 6 -0.000091809 0.000006848 0.000110960 15 1 -0.000010656 -0.000000341 0.000011829 16 1 0.000000493 0.000000741 0.000006226 17 6 -0.000078432 0.000018631 0.000076667 18 1 -0.000007795 0.000001380 0.000008564 19 1 -0.000004311 0.000002777 0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711177 RMS 0.000170510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017159818 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 11.82335 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352217 -0.392655 1.949130 2 6 0 -0.175516 0.784399 1.560754 3 6 0 -1.190546 -1.659075 0.551184 4 6 0 -0.167458 -1.650890 1.426994 5 1 0 1.179305 -0.447699 2.657073 6 1 0 0.304527 -2.569413 1.772254 7 1 0 -1.585742 -2.591528 0.145911 8 1 0 0.201900 1.731198 1.948484 9 8 0 1.156798 -0.736859 -1.834725 10 8 0 2.809312 0.639393 -0.333067 11 16 0 1.702306 0.371198 -1.160884 12 6 0 -1.830716 -0.418211 0.079653 13 6 0 -1.293167 0.865801 0.604239 14 6 0 -1.780776 2.062740 0.237013 15 1 0 -1.400642 3.000301 0.613703 16 1 0 -2.597973 2.189030 -0.457754 17 6 0 -2.853297 -0.476541 -0.789744 18 1 0 -3.365377 0.393537 -1.173625 19 1 0 -3.246514 -1.403621 -1.181053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.436840 2.831975 0.000000 4 C 1.458026 2.438972 1.346782 0.000000 5 H 1.090086 2.134366 3.393876 2.185070 0.000000 6 H 2.184453 3.394588 2.134238 1.088880 2.459637 7 H 3.441268 3.922678 1.090823 2.130142 4.306672 8 H 2.129166 1.090507 3.922411 3.441932 2.490986 9 O 3.883733 3.952033 3.471753 3.637021 4.501152 10 O 3.508684 3.537907 4.697204 4.147816 3.574861 11 S 3.475399 3.332306 3.927057 3.779150 3.939660 12 C 2.874160 2.525791 1.473738 2.470072 3.962851 13 C 2.469764 1.473327 2.527518 2.877131 3.471675 14 C 3.675591 2.441988 3.781399 4.220177 4.573956 15 H 4.045743 2.703343 4.664529 4.880140 4.766570 16 H 4.600197 3.451907 4.219800 4.919823 5.560784 17 C 4.217082 3.779592 2.441559 3.675154 5.305022 18 H 4.918353 4.219575 3.452255 4.601042 6.003004 19 H 4.875547 4.662185 2.700538 4.042727 5.935729 6 7 8 9 10 6 H 0.000000 7 H 2.493711 0.000000 8 H 4.305444 5.013073 0.000000 9 O 4.134600 3.858010 4.616904 0.000000 10 O 4.582878 5.475836 3.632646 2.622946 0.000000 11 S 4.382269 4.614837 3.710659 1.406922 1.408074 12 C 3.471575 2.188084 3.499145 3.562530 4.776895 13 C 3.964541 3.499828 2.188865 3.810432 4.214278 14 C 5.306816 4.659244 2.640086 4.556226 4.839402 15 H 5.938987 5.614415 2.441394 5.147976 4.918737 16 H 6.003351 4.923694 3.720064 4.955319 5.626336 17 C 4.573379 2.637294 4.658994 4.152182 5.789560 18 H 5.561067 3.717377 4.925684 4.707963 6.236487 19 H 4.763505 2.435184 5.613613 4.501224 6.447172 11 12 13 14 15 11 S 0.000000 12 C 3.826793 0.000000 13 C 3.511859 1.487561 0.000000 14 C 4.116709 2.486438 1.343607 0.000000 15 H 4.437300 3.486603 2.137225 1.079545 0.000000 16 H 4.721367 2.770414 2.140393 1.080029 1.799940 17 C 4.648648 1.343475 2.485775 2.941510 4.020982 18 H 5.067748 2.141220 2.770900 2.699463 3.721551 19 H 5.257491 2.136562 3.486131 4.021810 5.101267 16 17 18 19 16 H 0.000000 17 C 2.698273 0.000000 18 H 2.079706 1.080105 0.000000 19 H 3.721681 1.080380 1.801099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937536 0.7106035 0.6953461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9569237546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129740179624E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185847 -0.000011899 0.000200893 2 6 -0.000196142 -0.000001379 0.000215841 3 6 -0.000058503 0.000011453 0.000055680 4 6 -0.000112945 0.000009017 0.000108745 5 1 -0.000021424 -0.000002197 0.000019832 6 1 -0.000008167 0.000001233 0.000007555 7 1 0.000000997 0.000004799 0.000000660 8 1 -0.000022891 -0.000003182 0.000022821 9 8 0.000428746 -0.000079050 -0.000353584 10 8 -0.000084754 0.000031374 -0.000057917 11 16 0.000644047 -0.000014775 -0.000655168 12 6 -0.000082440 0.000013164 0.000085465 13 6 -0.000119041 0.000008347 0.000139757 14 6 -0.000087210 0.000008874 0.000106041 15 1 -0.000010530 -0.000000353 0.000011349 16 1 0.000001312 0.000000824 0.000006265 17 6 -0.000073793 0.000019572 0.000073407 18 1 -0.000007707 0.000001108 0.000008826 19 1 -0.000003708 0.000003071 0.000003533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655168 RMS 0.000159110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018496706 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 12.12652 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342943 -0.392809 1.959374 2 6 0 -0.185362 0.784292 1.572062 3 6 0 -1.193439 -1.658405 0.553574 4 6 0 -0.172856 -1.650603 1.432287 5 1 0 1.167665 -0.448277 2.669982 6 1 0 0.299876 -2.569166 1.776442 7 1 0 -1.585857 -2.590510 0.144845 8 1 0 0.189357 1.730786 1.963070 9 8 0 1.172883 -0.740093 -1.848251 10 8 0 2.808967 0.641454 -0.333030 11 16 0 1.712951 0.370379 -1.174216 12 6 0 -1.834800 -0.417504 0.083838 13 6 0 -1.299236 0.866195 0.611218 14 6 0 -1.785175 2.063326 0.242408 15 1 0 -1.406493 3.000671 0.621104 16 1 0 -2.599366 2.190015 -0.455792 17 6 0 -2.857021 -0.475514 -0.786008 18 1 0 -3.370266 0.394613 -1.168205 19 1 0 -3.248925 -1.402347 -1.179192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347102 0.000000 3 C 2.436899 2.832014 0.000000 4 C 1.458051 2.438935 1.346769 0.000000 5 H 1.090049 2.134324 3.393877 2.185056 0.000000 6 H 2.184456 3.394540 2.134217 1.088888 2.459601 7 H 3.441319 3.922706 1.090812 2.130142 4.306665 8 H 2.129145 1.090483 3.922425 3.441906 2.491009 9 O 3.912469 3.983355 3.494502 3.660871 4.527650 10 O 3.522228 3.551870 4.700497 4.154652 3.591582 11 S 3.504107 3.364068 3.943137 3.799275 3.968046 12 C 2.874163 2.525821 1.473713 2.470001 3.962813 13 C 2.469689 1.473311 2.527472 2.877004 3.471591 14 C 3.675521 2.441989 3.781303 4.220029 4.573897 15 H 4.045640 2.703298 4.664433 4.879982 4.766491 16 H 4.600129 3.451908 4.219690 4.919668 5.560717 17 C 4.217077 3.779599 2.441561 3.675107 5.304970 18 H 4.918303 4.219542 3.452243 4.600967 6.002913 19 H 4.875579 4.662210 2.700567 4.042728 5.935710 6 7 8 9 10 6 H 0.000000 7 H 2.493703 0.000000 8 H 4.305419 5.013076 0.000000 9 O 4.152836 3.873903 4.647444 0.000000 10 O 4.588408 5.476170 3.649805 2.623231 0.000000 11 S 4.398191 4.624816 3.743609 1.406821 1.407951 12 C 3.471513 2.188070 3.499125 3.589316 4.781187 13 C 3.964417 3.499780 2.188820 3.839338 4.221308 14 C 5.306663 4.659124 2.640083 4.580406 4.843448 15 H 5.938820 5.614294 2.441356 5.171480 4.924061 16 H 6.003189 4.923554 3.720049 4.975373 5.627004 17 C 4.573350 2.637339 4.658928 4.175942 5.792774 18 H 5.561014 3.717415 4.925562 4.731831 6.240303 19 H 4.763531 2.435282 5.613565 4.520908 6.449121 11 12 13 14 15 11 S 0.000000 12 C 3.845777 0.000000 13 C 3.536506 1.487562 0.000000 14 C 4.136397 2.486388 1.343608 0.000000 15 H 4.457863 3.486548 2.137192 1.079549 0.000000 16 H 4.735323 2.770364 2.140409 1.080019 1.799948 17 C 4.663785 1.343478 2.485783 2.941462 4.020927 18 H 5.083279 2.141215 2.770903 2.699434 3.721501 19 H 5.269041 2.136564 3.486135 4.021741 5.101194 16 17 18 19 16 H 0.000000 17 C 2.698235 0.000000 18 H 2.079733 1.080099 0.000000 19 H 3.721599 1.080371 1.801086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889724 0.7056992 0.6903257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5702678586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000042 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130520108880E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175364 -0.000009876 0.000188614 2 6 -0.000188154 0.000000749 0.000206407 3 6 -0.000044625 0.000014168 0.000043512 4 6 -0.000098233 0.000013287 0.000094783 5 1 -0.000020897 -0.000002167 0.000018422 6 1 -0.000006612 0.000001946 0.000006130 7 1 0.000002788 0.000006055 -0.000000152 8 1 -0.000022864 -0.000003863 0.000021754 9 8 0.000408480 -0.000079998 -0.000331029 10 8 -0.000090556 0.000027296 -0.000061978 11 16 0.000593355 -0.000028064 -0.000598852 12 6 -0.000074001 0.000014689 0.000078468 13 6 -0.000111893 0.000010180 0.000133032 14 6 -0.000082839 0.000010657 0.000101201 15 1 -0.000010369 -0.000000396 0.000010826 16 1 0.000001992 0.000000900 0.000006367 17 6 -0.000069502 0.000020325 0.000070174 18 1 -0.000007516 0.000000750 0.000009030 19 1 -0.000003192 0.000003363 0.000003292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598852 RMS 0.000147871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019890092 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 12.42970 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333634 -0.392825 1.969681 2 6 0 -0.195435 0.784302 1.583627 3 6 0 -1.195838 -1.657552 0.555491 4 6 0 -0.177859 -1.650136 1.437206 5 1 0 1.155844 -0.448728 2.683107 6 1 0 0.295860 -2.568707 1.780005 7 1 0 -1.585144 -2.589274 0.142955 8 1 0 0.176277 1.730464 1.978231 9 8 0 1.189276 -0.743653 -1.861894 10 8 0 2.808330 0.643513 -0.333132 11 16 0 1.723351 0.369270 -1.187308 12 6 0 -1.838752 -0.416659 0.087931 13 6 0 -1.305367 0.866719 0.618298 14 6 0 -1.789648 2.064042 0.247930 15 1 0 -1.412557 3.001164 0.628772 16 1 0 -2.600692 2.191137 -0.453835 17 6 0 -2.860771 -0.474381 -0.782174 18 1 0 -3.375473 0.395758 -1.162366 19 1 0 -3.251220 -1.400961 -1.177375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436956 2.832053 0.000000 4 C 1.458076 2.438901 1.346758 0.000000 5 H 1.090013 2.134285 3.393878 2.185042 0.000000 6 H 2.184460 3.394496 2.134198 1.088896 2.459568 7 H 3.441369 3.922734 1.090802 2.130145 4.306660 8 H 2.129130 1.090461 3.922441 3.441885 2.491040 9 O 3.941595 4.015431 3.516778 3.684404 4.554682 10 O 3.535685 3.566005 4.702968 4.160799 3.608517 11 S 3.532518 3.395890 3.958158 3.818465 3.996410 12 C 2.874163 2.525847 1.473691 2.469933 3.962772 13 C 2.469619 1.473297 2.527427 2.876881 3.471512 14 C 3.675453 2.441994 3.781199 4.219876 4.573841 15 H 4.045539 2.703259 4.664329 4.879818 4.766416 16 H 4.600061 3.451912 4.219569 4.919505 5.560652 17 C 4.217059 3.779592 2.441566 3.675060 5.304906 18 H 4.918238 4.219489 3.452234 4.600890 6.002803 19 H 4.875601 4.662224 2.700603 4.042730 5.935678 6 7 8 9 10 6 H 0.000000 7 H 2.493699 0.000000 8 H 4.305400 5.013080 0.000000 9 O 4.170425 3.888848 4.679100 0.000000 10 O 4.593061 5.475415 3.667637 2.623486 0.000000 11 S 4.412979 4.633434 3.777158 1.406734 1.407837 12 C 3.471454 2.188058 3.499101 3.616310 4.785042 13 C 3.964297 3.499730 2.188777 3.868837 4.228185 14 C 5.306501 4.658990 2.640090 4.605268 4.847363 15 H 5.938643 5.614160 2.441333 5.195826 4.929469 16 H 6.003014 4.923396 3.720043 4.995946 5.627364 17 C 4.573324 2.637397 4.658845 4.200141 5.795691 18 H 5.560961 3.717466 4.925415 4.756525 6.244071 19 H 4.763560 2.435399 5.613502 4.540773 6.450640 11 12 13 14 15 11 S 0.000000 12 C 3.864259 0.000000 13 C 3.561012 1.487564 0.000000 14 C 4.156118 2.486340 1.343607 0.000000 15 H 4.478720 3.486497 2.137160 1.079554 0.000000 16 H 4.749161 2.770319 2.140425 1.080009 1.799957 17 C 4.678681 1.343481 2.485790 2.941430 4.020883 18 H 5.098954 2.141209 2.770903 2.699434 3.721472 19 H 5.280167 2.136567 3.486138 4.021682 5.101132 16 17 18 19 16 H 0.000000 17 C 2.698228 0.000000 18 H 2.079829 1.080095 0.000000 19 H 3.721541 1.080363 1.801073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843307 0.7008893 0.6853738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1897666409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131247673440E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164485 -0.000008219 0.000175470 2 6 -0.000179203 0.000002483 0.000195789 3 6 -0.000032716 0.000016610 0.000032928 4 6 -0.000084650 0.000017197 0.000081862 5 1 -0.000020243 -0.000002171 0.000016878 6 1 -0.000005233 0.000002676 0.000004847 7 1 0.000004297 0.000007321 -0.000000695 8 1 -0.000022647 -0.000004610 0.000020458 9 8 0.000390184 -0.000079225 -0.000309556 10 8 -0.000094267 0.000023844 -0.000065370 11 16 0.000541898 -0.000041011 -0.000542952 12 6 -0.000066327 0.000015874 0.000071905 13 6 -0.000104779 0.000011653 0.000126015 14 6 -0.000078698 0.000012206 0.000096439 15 1 -0.000010173 -0.000000465 0.000010265 16 1 0.000002531 0.000000973 0.000006502 17 6 -0.000065508 0.000020899 0.000066941 18 1 -0.000007225 0.000000316 0.000009175 19 1 -0.000002756 0.000003647 0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542952 RMS 0.000136821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021354667 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 12.73287 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324325 -0.392706 1.979998 2 6 0 -0.205704 0.784428 1.595398 3 6 0 -1.197767 -1.656510 0.556952 4 6 0 -0.182469 -1.649484 1.441740 5 1 0 1.143896 -0.449055 2.696364 6 1 0 0.292471 -2.568031 1.782942 7 1 0 -1.583654 -2.587809 0.140295 8 1 0 0.162712 1.730227 1.993887 9 8 0 1.206061 -0.747537 -1.875704 10 8 0 2.807419 0.645585 -0.333392 11 16 0 1.733458 0.367852 -1.200096 12 6 0 -1.842585 -0.415672 0.091939 13 6 0 -1.311563 0.867377 0.625469 14 6 0 -1.794210 2.064890 0.253592 15 1 0 -1.418838 3.001781 0.636710 16 1 0 -2.601993 2.192402 -0.451835 17 6 0 -2.864562 -0.473139 -0.778236 18 1 0 -3.381001 0.396972 -1.156114 19 1 0 -3.253426 -1.399459 -1.175585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832090 0.000000 4 C 1.458099 2.438868 1.346748 0.000000 5 H 1.089978 2.134251 3.393879 2.185029 0.000000 6 H 2.184465 3.394456 2.134182 1.088905 2.459537 7 H 3.441420 3.922761 1.090793 2.130149 4.306656 8 H 2.129121 1.090440 3.922458 3.441869 2.491078 9 O 3.971122 4.048278 3.538706 3.707689 4.582222 10 O 3.549025 3.580282 4.704665 4.166277 3.625598 11 S 3.560492 3.427634 3.972070 3.836629 4.024589 12 C 2.874160 2.525868 1.473671 2.469867 3.962728 13 C 2.469552 1.473285 2.527380 2.876759 3.471438 14 C 3.675384 2.442003 3.781083 4.219714 4.573787 15 H 4.045439 2.703226 4.664216 4.879647 4.766346 16 H 4.599992 3.451920 4.219434 4.919331 5.560588 17 C 4.217028 3.779569 2.441577 3.675011 5.304825 18 H 4.918153 4.219413 3.452230 4.600808 6.002670 19 H 4.875608 4.662222 2.700646 4.042732 5.935629 6 7 8 9 10 6 H 0.000000 7 H 2.493697 0.000000 8 H 4.305387 5.013086 0.000000 9 O 4.187425 3.902995 4.711860 0.000000 10 O 4.596863 5.473640 3.686075 2.623712 0.000000 11 S 4.426552 4.640670 3.811145 1.406659 1.407730 12 C 3.471398 2.188050 3.499072 3.643624 4.788498 13 C 3.964177 3.499677 2.188736 3.899006 4.234929 14 C 5.306327 4.658839 2.640108 4.630905 4.851182 15 H 5.938453 5.614010 2.441327 5.221083 4.934978 16 H 6.002822 4.923215 3.720047 5.017163 5.627469 17 C 4.573298 2.637471 4.658742 4.224891 5.798345 18 H 5.560907 3.717533 4.925238 4.782139 6.247818 19 H 4.763594 2.435540 5.613420 4.560942 6.451770 11 12 13 14 15 11 S 0.000000 12 C 3.882184 0.000000 13 C 3.585298 1.487567 0.000000 14 C 4.175834 2.486295 1.343606 0.000000 15 H 4.499823 3.486449 2.137127 1.079559 0.000000 16 H 4.762879 2.770278 2.140440 1.079999 1.799966 17 C 4.693295 1.343482 2.485795 2.941414 4.020854 18 H 5.114731 2.141203 2.770901 2.699467 3.721469 19 H 5.290841 2.136568 3.486140 4.021638 5.101082 16 17 18 19 16 H 0.000000 17 C 2.698257 0.000000 18 H 2.080007 1.080090 0.000000 19 H 3.721511 1.080356 1.801061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798457 0.6961695 0.6804922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8153565218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131924087092E-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153308 -0.000006870 0.000161655 2 6 -0.000169453 0.000003845 0.000184246 3 6 -0.000022634 0.000018796 0.000023744 4 6 -0.000072105 0.000020745 0.000069914 5 1 -0.000019466 -0.000002203 0.000015242 6 1 -0.000004022 0.000003419 0.000003694 7 1 0.000005536 0.000008571 -0.000001012 8 1 -0.000022254 -0.000005405 0.000018979 9 8 0.000373584 -0.000076691 -0.000288611 10 8 -0.000095952 0.000020904 -0.000067987 11 16 0.000490019 -0.000053694 -0.000488380 12 6 -0.000059370 0.000016736 0.000065739 13 6 -0.000097746 0.000012779 0.000118780 14 6 -0.000074795 0.000013546 0.000091762 15 1 -0.000009949 -0.000000558 0.000009677 16 1 0.000002925 0.000001044 0.000006656 17 6 -0.000061774 0.000021299 0.000063700 18 1 -0.000006844 -0.000000182 0.000009266 19 1 -0.000002389 0.000003919 0.000002936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490019 RMS 0.000126030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022910316 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.03604 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315049 -0.392450 1.990269 2 6 0 -0.216138 0.784666 1.607325 3 6 0 -1.199251 -1.655271 0.557973 4 6 0 -0.186682 -1.648643 1.445873 5 1 0 1.131884 -0.449263 2.709665 6 1 0 0.289708 -2.567129 1.785240 7 1 0 -1.581443 -2.586104 0.136917 8 1 0 0.148716 1.730070 2.009961 9 8 0 1.223321 -0.751748 -1.889719 10 8 0 2.806257 0.647682 -0.333822 11 16 0 1.743225 0.366112 -1.212516 12 6 0 -1.846316 -0.414539 0.095865 13 6 0 -1.317824 0.868171 0.632720 14 6 0 -1.798883 2.065874 0.259410 15 1 0 -1.425346 3.002525 0.644922 16 1 0 -2.603317 2.193814 -0.449741 17 6 0 -2.868409 -0.471787 -0.774188 18 1 0 -3.386856 0.398256 -1.149454 19 1 0 -3.255569 -1.397837 -1.173805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347000 0.000000 3 C 2.437066 2.832127 0.000000 4 C 1.458122 2.438837 1.346739 0.000000 5 H 1.089945 2.134221 3.393881 2.185017 0.000000 6 H 2.184470 3.394417 2.134167 1.088914 2.459509 7 H 3.441470 3.922786 1.090784 2.130155 4.306654 8 H 2.129118 1.090423 3.922475 3.441858 2.491123 9 O 4.001044 4.081902 3.560394 3.730777 4.610226 10 O 3.562217 3.594675 4.705634 4.171104 3.642750 11 S 3.587887 3.459161 3.984819 3.853675 4.052416 12 C 2.874152 2.525883 1.473652 2.469801 3.962680 13 C 2.469489 1.473275 2.527331 2.876639 3.471369 14 C 3.675315 2.442018 3.780955 4.219541 4.573736 15 H 4.045341 2.703202 4.664090 4.879464 4.766281 16 H 4.599920 3.451933 4.219282 4.919142 5.560525 17 C 4.216980 3.779527 2.441593 3.674959 5.304723 18 H 4.918046 4.219312 3.452230 4.600721 6.002508 19 H 4.875600 4.662204 2.700698 4.042732 5.935560 6 7 8 9 10 6 H 0.000000 7 H 2.493699 0.000000 8 H 4.305380 5.013093 0.000000 9 O 4.203875 3.916480 4.745703 0.000000 10 O 4.599832 5.470912 3.705052 2.623910 0.000000 11 S 4.438824 4.646500 3.845412 1.406596 1.407630 12 C 3.471344 2.188044 3.499037 3.671365 4.791594 13 C 3.964057 3.499619 2.188698 3.929918 4.241564 14 C 5.306137 4.658668 2.640139 4.657409 4.854947 15 H 5.938248 5.613841 2.441341 5.247323 4.940617 16 H 6.002609 4.923009 3.720064 5.039149 5.627384 17 C 4.573274 2.637561 4.658616 4.250299 5.800774 18 H 5.560851 3.717616 4.925028 4.808766 6.251569 19 H 4.763631 2.435707 5.613316 4.581531 6.452555 11 12 13 14 15 11 S 0.000000 12 C 3.899497 0.000000 13 C 3.609291 1.487569 0.000000 14 C 4.195507 2.486252 1.343604 0.000000 15 H 4.521127 3.486403 2.137095 1.079566 0.000000 16 H 4.776478 2.770242 2.140455 1.079990 1.799976 17 C 4.707587 1.343482 2.485799 2.941418 4.020839 18 H 5.130569 2.141196 2.770895 2.699538 3.721494 19 H 5.301033 2.136570 3.486141 4.021608 5.101046 16 17 18 19 16 H 0.000000 17 C 2.698328 0.000000 18 H 2.080279 1.080087 0.000000 19 H 3.721513 1.080349 1.801049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755362 0.6915363 0.6756839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4470558577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132550758156E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141973 -0.000005765 0.000147393 2 6 -0.000159077 0.000004846 0.000172071 3 6 -0.000014230 0.000020740 0.000015784 4 6 -0.000060549 0.000023930 0.000058919 5 1 -0.000018575 -0.000002249 0.000013557 6 1 -0.000002965 0.000004169 0.000002653 7 1 0.000006520 0.000009781 -0.000001147 8 1 -0.000021714 -0.000006227 0.000017370 9 8 0.000358436 -0.000072308 -0.000267692 10 8 -0.000095778 0.000018343 -0.000069759 11 16 0.000438254 -0.000066220 -0.000436138 12 6 -0.000053076 0.000017293 0.000059945 13 6 -0.000090887 0.000013570 0.000111429 14 6 -0.000071125 0.000014672 0.000087177 15 1 -0.000009709 -0.000000670 0.000009080 16 1 0.000003181 0.000001114 0.000006797 17 6 -0.000058269 0.000021542 0.000060447 18 1 -0.000006388 -0.000000740 0.000009316 19 1 -0.000002077 0.000004179 0.000002798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438254 RMS 0.000115601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024608013 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.33921 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305845 -0.392057 2.000434 2 6 0 -0.226705 0.785018 1.619356 3 6 0 -1.200311 -1.653826 0.558566 4 6 0 -0.190492 -1.647605 1.449583 5 1 0 1.119873 -0.449352 2.722919 6 1 0 0.287574 -2.565994 1.786883 7 1 0 -1.578559 -2.584147 0.132863 8 1 0 0.134339 1.729987 2.026379 9 8 0 1.241128 -0.756285 -1.903958 10 8 0 2.804867 0.649816 -0.334436 11 16 0 1.752603 0.364035 -1.224510 12 6 0 -1.849957 -0.413255 0.099712 13 6 0 -1.324153 0.869102 0.640044 14 6 0 -1.803688 2.066997 0.265400 15 1 0 -1.432095 3.003396 0.653416 16 1 0 -2.604713 2.195378 -0.447506 17 6 0 -2.872328 -0.470322 -0.770026 18 1 0 -3.393044 0.399608 -1.142392 19 1 0 -3.257675 -1.396091 -1.172020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437119 2.832162 0.000000 4 C 1.458145 2.438808 1.346732 0.000000 5 H 1.089912 2.134195 3.393882 2.185005 0.000000 6 H 2.184478 3.394382 2.134155 1.088925 2.459483 7 H 3.441520 3.922811 1.090776 2.130163 4.306654 8 H 2.129121 1.090407 3.922493 3.441850 2.491177 9 O 4.031339 4.116296 3.581931 3.753695 4.638631 10 O 3.575224 3.609157 4.705919 4.175289 3.659890 11 S 3.614561 3.490339 3.996351 3.869507 4.079723 12 C 2.874139 2.525891 1.473636 2.469736 3.962626 13 C 2.469428 1.473267 2.527279 2.876518 3.471303 14 C 3.675243 2.442037 3.780811 4.219355 4.573687 15 H 4.045243 2.703185 4.663950 4.879269 4.766220 16 H 4.599845 3.451950 4.219110 4.918936 5.560461 17 C 4.216913 3.779464 2.441614 3.674902 5.304599 18 H 4.917913 4.219182 3.452235 4.600626 6.002314 19 H 4.875574 4.662167 2.700759 4.042731 5.935468 6 7 8 9 10 6 H 0.000000 7 H 2.493705 0.000000 8 H 4.305379 5.013101 0.000000 9 O 4.219789 3.929422 4.780595 0.000000 10 O 4.601977 5.467295 3.724505 2.624081 0.000000 11 S 4.449704 4.650901 3.879805 1.406547 1.407538 12 C 3.471292 2.188042 3.498995 3.699618 4.794371 13 C 3.963936 3.499555 2.188663 3.961628 4.248118 14 C 5.305930 4.658475 2.640184 4.684863 4.858703 15 H 5.938023 5.613650 2.441376 5.274608 4.946417 16 H 6.002373 4.922772 3.720095 5.062021 5.627176 17 C 4.573249 2.637670 4.658464 4.276458 5.803016 18 H 5.560791 3.717718 4.924779 4.836488 6.255358 19 H 4.763672 2.435904 5.613188 4.602642 6.453038 11 12 13 14 15 11 S 0.000000 12 C 3.916144 0.000000 13 C 3.632916 1.487571 0.000000 14 C 4.215107 2.486210 1.343601 0.000000 15 H 4.542592 3.486359 2.137064 1.079574 0.000000 16 H 4.789964 2.770211 2.140469 1.079980 1.799987 17 C 4.721514 1.343482 2.485800 2.941443 4.020842 18 H 5.146425 2.141188 2.770887 2.699651 3.721553 19 H 5.310714 2.136572 3.486142 4.021596 5.101024 16 17 18 19 16 H 0.000000 17 C 2.698443 0.000000 18 H 2.080654 1.080083 0.000000 19 H 3.721550 1.080343 1.801039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714216 0.6869872 0.6709520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0849985708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133129400018E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130639 -0.000004843 0.000132939 2 6 -0.000148300 0.000005494 0.000159565 3 6 -0.000007348 0.000022458 0.000008891 4 6 -0.000049931 0.000026756 0.000048837 5 1 -0.000017581 -0.000002308 0.000011864 6 1 -0.000002059 0.000004925 0.000001722 7 1 0.000007269 0.000010930 -0.000001135 8 1 -0.000021039 -0.000007072 0.000015674 9 8 0.000344507 -0.000066016 -0.000246427 10 8 -0.000093956 0.000016108 -0.000070646 11 16 0.000387239 -0.000078744 -0.000387164 12 6 -0.000047417 0.000017563 0.000054505 13 6 -0.000084244 0.000014047 0.000104046 14 6 -0.000067716 0.000015610 0.000082732 15 1 -0.000009447 -0.000000802 0.000008471 16 1 0.000003298 0.000001184 0.000006925 17 6 -0.000054960 0.000021633 0.000057198 18 1 -0.000005852 -0.000001349 0.000009321 19 1 -0.000001822 0.000004425 0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387239 RMS 0.000105650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026532010 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.64237 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296754 -0.391525 2.010431 2 6 0 -0.237371 0.785480 1.631442 3 6 0 -1.200968 -1.652167 0.558737 4 6 0 -0.193890 -1.646363 1.452844 5 1 0 1.107931 -0.449325 2.736028 6 1 0 0.286076 -2.564615 1.787846 7 1 0 -1.575052 -2.581926 0.128173 8 1 0 0.119636 1.729974 2.043067 9 8 0 1.259543 -0.761153 -1.918426 10 8 0 2.803274 0.651994 -0.335244 11 16 0 1.761548 0.361605 -1.236024 12 6 0 -1.853525 -0.411816 0.103481 13 6 0 -1.330552 0.870173 0.647430 14 6 0 -1.808652 2.068260 0.271582 15 1 0 -1.439102 3.004395 0.662201 16 1 0 -2.606236 2.197098 -0.445076 17 6 0 -2.876333 -0.468740 -0.765749 18 1 0 -3.399570 0.401029 -1.134934 19 1 0 -3.259765 -1.394218 -1.170222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437171 2.832196 0.000000 4 C 1.458168 2.438781 1.346725 0.000000 5 H 1.089881 2.134173 3.393883 2.184995 0.000000 6 H 2.184486 3.394348 2.134144 1.088936 2.459461 7 H 3.441570 3.922834 1.090769 2.130173 4.306657 8 H 2.129130 1.090393 3.922513 3.441847 2.491238 9 O 4.061958 4.151432 3.603381 3.776444 4.667351 10 O 3.588003 3.623699 4.705562 4.178840 3.676929 11 S 3.640371 3.521038 4.006613 3.884030 4.106340 12 C 2.874120 2.525892 1.473621 2.469671 3.962566 13 C 2.469369 1.473260 2.527223 2.876395 3.471242 14 C 3.675170 2.442061 3.780649 4.219154 4.573641 15 H 4.045145 2.703177 4.663795 4.879060 4.766165 16 H 4.599765 3.451971 4.218916 4.918710 5.560397 17 C 4.216825 3.779379 2.441640 3.674840 5.304449 18 H 4.917752 4.219021 3.452244 4.600522 6.002085 19 H 4.875528 4.662110 2.700830 4.042727 5.935351 6 7 8 9 10 6 H 0.000000 7 H 2.493714 0.000000 8 H 4.305384 5.013109 0.000000 9 O 4.235158 3.941917 4.816485 0.000000 10 O 4.603300 5.462850 3.744371 2.624225 0.000000 11 S 4.459100 4.653849 3.914173 1.406508 1.407453 12 C 3.471242 2.188044 3.498946 3.728450 4.796868 13 C 3.963812 3.499485 2.188631 3.994175 4.254617 14 C 5.305702 4.658257 2.640245 4.713336 4.862500 15 H 5.937777 5.613435 2.441435 5.302987 4.952418 16 H 6.002110 4.922502 3.720140 5.085888 5.626918 17 C 4.573223 2.637799 4.658285 4.303445 5.805111 18 H 5.560727 3.717840 4.924490 4.865374 6.259215 19 H 4.763716 2.436132 5.613034 4.624362 6.453264 11 12 13 14 15 11 S 0.000000 12 C 3.932075 0.000000 13 C 3.656108 1.487574 0.000000 14 C 4.234605 2.486171 1.343597 0.000000 15 H 4.564183 3.486318 2.137032 1.079584 0.000000 16 H 4.803350 2.770184 2.140483 1.079971 1.799998 17 C 4.735037 1.343480 2.485800 2.941490 4.020864 18 H 5.162259 2.141179 2.770876 2.699808 3.721646 19 H 5.319853 2.136574 3.486142 4.021601 5.101018 16 17 18 19 16 H 0.000000 17 C 2.698606 0.000000 18 H 2.081141 1.080081 0.000000 19 H 3.721624 1.080337 1.801028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675230 0.6825209 0.6663008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7294394923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133662067412E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119477 -0.000004047 0.000118539 2 6 -0.000137283 0.000005803 0.000147001 3 6 -0.000001852 0.000023961 0.000002923 4 6 -0.000040238 0.000029221 0.000039685 5 1 -0.000016505 -0.000002368 0.000010207 6 1 -0.000001292 0.000005689 0.000000885 7 1 0.000007807 0.000012004 -0.000001021 8 1 -0.000020257 -0.000007919 0.000013940 9 8 0.000331538 -0.000057774 -0.000224520 10 8 -0.000090759 0.000014110 -0.000070635 11 16 0.000337717 -0.000091366 -0.000342323 12 6 -0.000042344 0.000017565 0.000049408 13 6 -0.000077905 0.000014225 0.000096737 14 6 -0.000064562 0.000016351 0.000078447 15 1 -0.000009184 -0.000000953 0.000007881 16 1 0.000003287 0.000001258 0.000007004 17 6 -0.000051829 0.000021591 0.000053967 18 1 -0.000005257 -0.000002008 0.000009298 19 1 -0.000001607 0.000004657 0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342323 RMS 0.000096302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028837262 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.94553 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287820 -0.390854 2.020198 2 6 0 -0.248104 0.786053 1.643529 3 6 0 -1.201239 -1.650285 0.558489 4 6 0 -0.196866 -1.644912 1.455628 5 1 0 1.096133 -0.449183 2.748897 6 1 0 0.285226 -2.562983 1.788101 7 1 0 -1.570966 -2.579428 0.122880 8 1 0 0.104662 1.730025 2.059951 9 8 0 1.278610 -0.766349 -1.933101 10 8 0 2.801503 0.654224 -0.336251 11 16 0 1.770023 0.358811 -1.247012 12 6 0 -1.857031 -0.410218 0.107172 13 6 0 -1.337026 0.871385 0.654868 14 6 0 -1.813803 2.069664 0.277974 15 1 0 -1.446387 3.005523 0.671291 16 1 0 -2.607943 2.198977 -0.442399 17 6 0 -2.880437 -0.467040 -0.761356 18 1 0 -3.406441 0.402517 -1.127087 19 1 0 -3.261860 -1.392213 -1.168404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437222 2.832229 0.000000 4 C 1.458190 2.438754 1.346718 0.000000 5 H 1.089851 2.134155 3.393884 2.184985 0.000000 6 H 2.184495 3.394317 2.134137 1.088947 2.459441 7 H 3.441621 3.922857 1.090761 2.130185 4.306661 8 H 2.129144 1.090382 3.922532 3.441849 2.491306 9 O 4.092827 4.187254 3.624778 3.798998 4.696276 10 O 3.600506 3.638270 4.704600 4.181754 3.693770 11 S 3.665186 3.551141 4.015557 3.897155 4.132103 12 C 2.874096 2.525886 1.473607 2.469605 3.962500 13 C 2.469311 1.473256 2.527162 2.876270 3.471184 14 C 3.675093 2.442091 3.780469 4.218937 4.573595 15 H 4.045047 2.703179 4.663622 4.878835 4.766115 16 H 4.599679 3.451998 4.218698 4.918463 5.560332 17 C 4.216716 3.779271 2.441673 3.674772 5.304272 18 H 4.917561 4.218828 3.452258 4.600408 6.001818 19 H 4.875462 4.662032 2.700911 4.042720 5.935205 6 7 8 9 10 6 H 0.000000 7 H 2.493728 0.000000 8 H 4.305395 5.013119 0.000000 9 O 4.249947 3.954036 4.853298 0.000000 10 O 4.603796 5.457636 3.764583 2.624340 0.000000 11 S 4.466925 4.655327 3.948374 1.406482 1.407375 12 C 3.471194 2.188048 3.498888 3.757897 4.799124 13 C 3.963686 3.499408 2.188603 4.027569 4.261091 14 C 5.305453 4.658013 2.640322 4.742873 4.866394 15 H 5.937509 5.613195 2.441521 5.332494 4.958661 16 H 6.001818 4.922196 3.720201 5.110836 5.626689 17 C 4.573197 2.637948 4.658077 4.331310 5.807098 18 H 5.560658 3.717981 4.924158 4.895469 6.263174 19 H 4.763764 2.436394 5.612853 4.646756 6.453275 11 12 13 14 15 11 S 0.000000 12 C 3.947244 0.000000 13 C 3.678809 1.487576 0.000000 14 C 4.253988 2.486133 1.343591 0.000000 15 H 4.585877 3.486279 2.137001 1.079594 0.000000 16 H 4.816658 2.770161 2.140496 1.079962 1.800010 17 C 4.748123 1.343476 2.485798 2.941562 4.020904 18 H 5.178038 2.141169 2.770863 2.700014 3.721776 19 H 5.328425 2.136576 3.486142 4.021626 5.101030 16 17 18 19 16 H 0.000000 17 C 2.698821 0.000000 18 H 2.081745 1.080079 0.000000 19 H 3.721738 1.080332 1.801019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638617 0.6781373 0.6617344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3807688411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134151124427E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108642 -0.000003332 0.000104413 2 6 -0.000126233 0.000005770 0.000134634 3 6 0.000002400 0.000025277 -0.000002242 4 6 -0.000031427 0.000031336 0.000031440 5 1 -0.000015359 -0.000002423 0.000008621 6 1 -0.000000665 0.000006455 0.000000139 7 1 0.000008145 0.000012991 -0.000000828 8 1 -0.000019390 -0.000008760 0.000012212 9 8 0.000319255 -0.000047632 -0.000201810 10 8 -0.000086547 0.000012324 -0.000069815 11 16 0.000290515 -0.000104155 -0.000302207 12 6 -0.000037816 0.000017310 0.000044653 13 6 -0.000071912 0.000014120 0.000089588 14 6 -0.000061683 0.000016915 0.000074369 15 1 -0.000008915 -0.000001123 0.000007299 16 1 0.000003152 0.000001333 0.000007039 17 6 -0.000048852 0.000021425 0.000050766 18 1 -0.000004600 -0.000002708 0.000009252 19 1 -0.000001427 0.000004876 0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319255 RMS 0.000087673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031777935 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 14.24869 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279087 -0.390043 2.029668 2 6 0 -0.258867 0.786735 1.655567 3 6 0 -1.201143 -1.648175 0.557825 4 6 0 -0.199407 -1.643243 1.457902 5 1 0 1.084554 -0.448925 2.761425 6 1 0 0.285033 -2.561089 1.787617 7 1 0 -1.566350 -2.576644 0.117015 8 1 0 0.089472 1.730134 2.076956 9 8 0 1.298349 -0.771873 -1.947941 10 8 0 2.799577 0.656511 -0.337459 11 16 0 1.778000 0.355640 -1.257439 12 6 0 -1.860488 -0.408457 0.110781 13 6 0 -1.343578 0.872739 0.662349 14 6 0 -1.819172 2.071211 0.284599 15 1 0 -1.453976 3.006777 0.680702 16 1 0 -2.609897 2.201015 -0.439420 17 6 0 -2.884651 -0.465222 -0.756851 18 1 0 -3.413659 0.404069 -1.118861 19 1 0 -3.263979 -1.390075 -1.166562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437272 2.832261 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089823 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 H 3.441672 3.922878 1.090755 2.130199 4.306668 8 H 2.129164 1.090372 3.922553 3.441854 2.491382 9 O 4.123841 4.223677 3.646125 3.821299 4.725266 10 O 3.612677 3.652833 4.703070 4.184029 3.710307 11 S 3.688883 3.580541 4.023153 3.908805 4.156857 12 C 2.874064 2.525873 1.473596 2.469539 3.962426 13 C 2.469255 1.473253 2.527097 2.876143 3.471130 14 C 3.675013 2.442126 3.780270 4.218702 4.573552 15 H 4.044948 2.703190 4.663432 4.878593 4.766070 16 H 4.599587 3.452028 4.218454 4.918193 5.560266 17 C 4.216583 3.779139 2.441711 3.674697 5.304066 18 H 4.917338 4.218600 3.452276 4.600283 6.001511 19 H 4.875373 4.661932 2.701003 4.042710 5.935030 6 7 8 9 10 6 H 0.000000 7 H 2.493747 0.000000 8 H 4.305410 5.013129 0.000000 9 O 4.264094 3.965822 4.890933 0.000000 10 O 4.603458 5.451712 3.785067 2.624428 0.000000 11 S 4.473100 4.655330 3.982280 1.406466 1.407304 12 C 3.471147 2.188056 3.498823 3.787962 4.801175 13 C 3.963556 3.499323 2.188578 4.061791 4.267565 14 C 5.305180 4.657742 2.640416 4.773499 4.870438 15 H 5.937217 5.612928 2.441634 5.363138 4.965191 16 H 6.001495 4.921854 3.720278 5.136934 5.626571 17 C 4.573169 2.638118 4.657838 4.360071 5.809013 18 H 5.560584 3.718144 4.923781 4.926787 6.267265 19 H 4.763814 2.436690 5.612642 4.669856 6.453111 11 12 13 14 15 11 S 0.000000 12 C 3.961624 0.000000 13 C 3.700977 1.487578 0.000000 14 C 4.273255 2.486096 1.343584 0.000000 15 H 4.607666 3.486243 2.136970 1.079606 0.000000 16 H 4.829928 2.770141 2.140509 1.079953 1.800021 17 C 4.760748 1.343472 2.485794 2.941658 4.020965 18 H 5.193734 2.141158 2.770847 2.700268 3.721944 19 H 5.336416 2.136578 3.486141 4.021671 5.101059 16 17 18 19 16 H 0.000000 17 C 2.699087 0.000000 18 H 2.082471 1.080077 0.000000 19 H 3.721893 1.080327 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604598 0.6738369 0.6572571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0394831908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ql2415\Desktop\computational\Extra\ext_endo_tspm6_IRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134599164306E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098274 -0.000002641 0.000090761 2 6 -0.000115275 0.000005404 0.000122663 3 6 0.000005535 0.000026415 -0.000006707 4 6 -0.000023494 0.000033101 0.000024100 5 1 -0.000014166 -0.000002464 0.000007140 6 1 -0.000000171 0.000007226 -0.000000525 7 1 0.000008309 0.000013876 -0.000000592 8 1 -0.000018453 -0.000009579 0.000010524 9 8 0.000307336 -0.000035821 -0.000178311 10 8 -0.000081682 0.000010696 -0.000068314 11 16 0.000246452 -0.000116972 -0.000267110 12 6 -0.000033789 0.000016822 0.000040223 13 6 -0.000066322 0.000013760 0.000082666 14 6 -0.000059070 0.000017292 0.000070527 15 1 -0.000008650 -0.000001313 0.000006745 16 1 0.000002898 0.000001412 0.000007016 17 6 -0.000046016 0.000021147 0.000047619 18 1 -0.000003894 -0.000003444 0.000009188 19 1 -0.000001275 0.000005083 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307336 RMS 0.000079860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035659893 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 14.55184 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55184 2 -0.01986 -14.24869 3 -0.01981 -13.94553 4 -0.01975 -13.64237 5 -0.01970 -13.33921 6 -0.01963 -13.03604 7 -0.01957 -12.73287 8 -0.01949 -12.42970 9 -0.01941 -12.12652 10 -0.01933 -11.82335 11 -0.01924 -11.52018 12 -0.01915 -11.21700 13 -0.01905 -10.91384 14 -0.01894 -10.61067 15 -0.01883 -10.30750 16 -0.01870 -10.00434 17 -0.01857 -9.70117 18 -0.01844 -9.39800 19 -0.01828 -9.09483 20 -0.01812 -8.79166 21 -0.01794 -8.48848 22 -0.01775 -8.18530 23 -0.01754 -7.88211 24 -0.01732 -7.57893 25 -0.01707 -7.27575 26 -0.01680 -6.97258 27 -0.01650 -6.66940 28 -0.01617 -6.36624 29 -0.01582 -6.06308 30 -0.01543 -5.75992 31 -0.01501 -5.45676 32 -0.01455 -5.15361 33 -0.01404 -4.85045 34 -0.01349 -4.54729 35 -0.01288 -4.24412 36 -0.01222 -3.94094 37 -0.01150 -3.63776 38 -0.01070 -3.33458 39 -0.00984 -3.03139 40 -0.00891 -2.72820 41 -0.00791 -2.42501 42 -0.00683 -2.12184 43 -0.00569 -1.81867 44 -0.00450 -1.51551 45 -0.00330 -1.21237 46 -0.00213 -0.90925 47 -0.00109 -0.60614 48 -0.00031 -0.30307 49 0.00000 0.00000 50 -0.00040 0.30314 51 -0.00176 0.60625 52 -0.00421 0.90940 53 -0.00771 1.21256 54 -0.01202 1.51572 55 -0.01677 1.81887 56 -0.02155 2.12194 57 -0.02595 2.42485 58 -0.02969 2.72738 59 -0.03265 3.02944 60 -0.03489 3.33142 61 -0.03654 3.63313 62 -0.03770 3.93428 63 -0.03853 4.23587 64 -0.03914 4.53788 65 -0.03957 4.83971 66 -0.03989 5.14135 67 -0.04012 5.44319 68 -0.04028 5.74546 69 -0.04040 6.04811 70 -0.04048 6.35068 71 -0.04052 6.64955 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279087 -0.390043 2.029668 2 6 0 -0.258867 0.786735 1.655567 3 6 0 -1.201143 -1.648175 0.557825 4 6 0 -0.199407 -1.643243 1.457902 5 1 0 1.084554 -0.448925 2.761425 6 1 0 0.285033 -2.561089 1.787617 7 1 0 -1.566350 -2.576644 0.117015 8 1 0 0.089472 1.730134 2.076956 9 8 0 1.298349 -0.771873 -1.947941 10 8 0 2.799577 0.656511 -0.337459 11 16 0 1.778000 0.355640 -1.257439 12 6 0 -1.860488 -0.408457 0.110781 13 6 0 -1.343578 0.872739 0.662349 14 6 0 -1.819172 2.071211 0.284599 15 1 0 -1.453976 3.006777 0.680702 16 1 0 -2.609897 2.201015 -0.439420 17 6 0 -2.884651 -0.465222 -0.756851 18 1 0 -3.413659 0.404069 -1.118861 19 1 0 -3.263979 -1.390075 -1.166562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437272 2.832261 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089823 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 H 3.441672 3.922878 1.090755 2.130199 4.306668 8 H 2.129164 1.090372 3.922553 3.441854 2.491382 9 O 4.123841 4.223677 3.646125 3.821299 4.725266 10 O 3.612677 3.652833 4.703070 4.184029 3.710307 11 S 3.688883 3.580541 4.023153 3.908805 4.156857 12 C 2.874064 2.525873 1.473596 2.469539 3.962426 13 C 2.469255 1.473253 2.527097 2.876143 3.471130 14 C 3.675013 2.442126 3.780270 4.218702 4.573552 15 H 4.044948 2.703190 4.663432 4.878593 4.766070 16 H 4.599587 3.452028 4.218454 4.918193 5.560266 17 C 4.216583 3.779139 2.441711 3.674697 5.304066 18 H 4.917338 4.218600 3.452276 4.600283 6.001511 19 H 4.875373 4.661932 2.701003 4.042710 5.935030 6 7 8 9 10 6 H 0.000000 7 H 2.493747 0.000000 8 H 4.305410 5.013129 0.000000 9 O 4.264094 3.965822 4.890933 0.000000 10 O 4.603458 5.451712 3.785067 2.624428 0.000000 11 S 4.473100 4.655330 3.982280 1.406466 1.407304 12 C 3.471147 2.188056 3.498823 3.787962 4.801175 13 C 3.963556 3.499323 2.188578 4.061791 4.267565 14 C 5.305180 4.657742 2.640416 4.773499 4.870438 15 H 5.937217 5.612928 2.441634 5.363138 4.965191 16 H 6.001495 4.921854 3.720278 5.136934 5.626571 17 C 4.573169 2.638118 4.657838 4.360071 5.809013 18 H 5.560584 3.718144 4.923781 4.926787 6.267265 19 H 4.763814 2.436690 5.612642 4.669856 6.453111 11 12 13 14 15 11 S 0.000000 12 C 3.961624 0.000000 13 C 3.700977 1.487578 0.000000 14 C 4.273255 2.486096 1.343584 0.000000 15 H 4.607666 3.486243 2.136970 1.079606 0.000000 16 H 4.829928 2.770141 2.140509 1.079953 1.800021 17 C 4.760748 1.343472 2.485794 2.941658 4.020965 18 H 5.193734 2.141158 2.770847 2.700268 3.721944 19 H 5.336416 2.136578 3.486141 4.021671 5.101059 16 17 18 19 16 H 0.000000 17 C 2.699087 0.000000 18 H 2.082471 1.080077 0.000000 19 H 3.721893 1.080327 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604598 0.6738369 0.6572571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35309 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195178 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150280 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157373 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849236 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848653 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846346 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844237 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.568622 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.576793 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855457 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954158 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.939051 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.374980 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840902 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.349388 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843014 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841784 Mulliken charges: 1 1 C -0.122167 2 C -0.195178 3 C -0.150280 4 C -0.157373 5 H 0.150764 6 H 0.151347 7 H 0.153654 8 H 0.155763 9 O -0.568622 10 O -0.576793 11 S 1.144543 12 C 0.045842 13 C 0.060949 14 C -0.374980 15 H 0.157620 16 H 0.159098 17 C -0.349388 18 H 0.156986 19 H 0.158216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028597 2 C -0.039414 3 C 0.003374 4 C -0.006026 9 O -0.568622 10 O -0.576793 11 S 1.144543 12 C 0.045842 13 C 0.060949 14 C -0.058262 17 C -0.034187 APT charges: 1 1 C -0.122167 2 C -0.195178 3 C -0.150280 4 C -0.157373 5 H 0.150764 6 H 0.151347 7 H 0.153654 8 H 0.155763 9 O -0.568622 10 O -0.576793 11 S 1.144543 12 C 0.045842 13 C 0.060949 14 C -0.374980 15 H 0.157620 16 H 0.159098 17 C -0.349388 18 H 0.156986 19 H 0.158216 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028597 2 C -0.039414 3 C 0.003374 4 C -0.006026 9 O -0.568622 10 O -0.576793 11 S 1.144543 12 C 0.045842 13 C 0.060949 14 C -0.058262 17 C -0.034187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0531 Y= 0.8419 Z= -0.3464 Tot= 1.3920 N-N= 3.270394831908D+02 E-N=-5.827109527767D+02 KE=-3.416346268880D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.878 4.333 93.108 49.894 11.136 61.111 This type of calculation cannot be archived. A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:33:18 2017.