Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10664. 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 01-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCe xtendoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21692 1.28282 1.58563 C 0.27023 -0.09739 1.4567 C -0.77582 -0.80066 0.6822 C -1.41978 0.0037 -0.38991 C -0.90408 1.39149 -0.53596 C -0.39483 2.05571 0.57739 H -0.646 -2.65292 1.73514 H 0.74704 1.78384 2.39617 H 0.8211 -0.69903 2.18032 C -1.11602 -2.06855 0.95792 C -2.40543 -0.44652 -1.17816 H -1.19645 1.94095 -1.43288 H -0.33122 3.13803 0.60055 H -2.86149 0.14442 -1.95953 H -1.87886 -2.61382 0.42286 H -2.82499 -1.4402 -1.09849 S 1.61991 -0.12262 -0.43763 O 0.79449 0.81539 -1.21493 O 1.88367 -1.51076 -0.63219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216917 1.282820 1.585626 2 6 0 0.270226 -0.097392 1.456696 3 6 0 -0.775819 -0.800660 0.682197 4 6 0 -1.419777 0.003702 -0.389908 5 6 0 -0.904083 1.391488 -0.535964 6 6 0 -0.394832 2.055711 0.577392 7 1 0 -0.646004 -2.652921 1.735142 8 1 0 0.747038 1.783840 2.396166 9 1 0 0.821096 -0.699033 2.180320 10 6 0 -1.116015 -2.068548 0.957920 11 6 0 -2.405433 -0.446522 -1.178156 12 1 0 -1.196445 1.940947 -1.432881 13 1 0 -0.331223 3.138035 0.600547 14 1 0 -2.861491 0.144423 -1.959527 15 1 0 -1.878859 -2.613816 0.422858 16 1 0 -2.824988 -1.440203 -1.098491 17 16 0 1.619908 -0.122619 -0.437626 18 8 0 0.794485 0.815391 -1.214933 19 8 0 1.883671 -1.510762 -0.632185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387245 0.000000 3 C 2.478426 1.479407 0.000000 4 C 2.866643 2.505250 1.486973 0.000000 5 C 2.401998 2.750720 2.511151 1.487690 0.000000 6 C 1.410012 2.418952 2.883573 2.489362 1.392871 7 H 4.032003 2.729054 2.134576 3.488869 4.645619 8 H 1.090424 2.156151 3.454913 3.952997 3.387850 9 H 2.155559 1.090441 2.191994 3.481583 3.837280 10 C 3.660927 2.460873 1.341379 2.490609 3.774712 11 C 4.183997 3.771404 2.498393 1.339983 2.458606 12 H 3.397368 3.828264 3.488107 2.211467 1.091715 13 H 2.170866 3.400400 3.964549 3.462657 2.161077 14 H 4.831217 4.640766 3.495986 2.135895 2.722710 15 H 4.574722 3.466955 2.138104 2.778983 4.232256 16 H 4.885952 4.232313 2.789078 2.135783 3.467677 17 S 2.834994 2.326098 2.730064 3.042683 2.944948 18 O 2.897448 2.871519 2.945603 2.498492 1.917816 19 O 3.937113 2.994035 3.050366 3.642124 4.025405 6 7 8 9 10 6 C 0.000000 7 H 4.855377 0.000000 8 H 2.164652 4.697059 0.000000 9 H 3.411228 2.483595 2.493338 0.000000 10 C 4.204095 1.080035 4.514467 2.668751 0.000000 11 C 3.658638 4.055995 5.261974 4.664077 2.975968 12 H 2.167245 5.607404 4.296907 4.908685 4.668881 13 H 1.084439 5.909447 2.494141 4.306578 5.277511 14 H 4.021615 5.136545 5.889077 5.604569 4.056529 15 H 4.902112 1.800986 5.488958 3.747642 1.079602 16 H 4.575550 3.774670 5.946970 4.959220 2.746677 17 S 3.136010 4.032085 3.525176 2.797140 3.635858 18 O 2.483002 4.775682 3.739008 3.717786 4.085144 19 O 4.401634 3.648016 4.617060 3.114186 3.440592 11 12 13 14 15 11 C 0.000000 12 H 2.688223 0.000000 13 H 4.507236 2.513256 0.000000 14 H 1.080623 2.505441 4.681661 0.000000 15 H 2.745485 4.965413 5.959072 3.774812 0.000000 16 H 1.081561 3.767777 5.483234 1.803817 2.141735 17 S 4.105687 3.630521 3.939109 4.740299 4.380396 18 O 3.439949 2.297429 3.155608 3.790881 4.646352 19 O 4.452764 4.694947 5.294969 5.197888 4.060354 16 17 18 19 16 H 0.000000 17 S 4.682934 0.000000 18 O 4.266362 1.471527 0.000000 19 O 4.732218 1.426312 2.633801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954913 1.1016664 0.9364504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557784977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540170747E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877243 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339793 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358004 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856829 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830058 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610820 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612412 Mulliken charges: 1 1 C -0.005665 2 C -0.345797 3 C 0.069560 4 C -0.021840 5 C 0.122757 6 C -0.339793 7 H 0.161016 8 H 0.136606 9 H 0.167763 10 C -0.358004 11 C -0.319884 12 H 0.143171 13 H 0.166724 14 H 0.156597 15 H 0.158951 16 H 0.161127 17 S 1.169942 18 O -0.610820 19 O -0.612412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130941 2 C -0.178034 3 C 0.069560 4 C -0.021840 5 C 0.265928 6 C -0.173069 10 C -0.038037 11 C -0.002160 17 S 1.169942 18 O -0.610820 19 O -0.612412 APT charges: 1 1 C -0.005665 2 C -0.345797 3 C 0.069560 4 C -0.021840 5 C 0.122757 6 C -0.339793 7 H 0.161016 8 H 0.136606 9 H 0.167763 10 C -0.358004 11 C -0.319884 12 H 0.143171 13 H 0.166724 14 H 0.156597 15 H 0.158951 16 H 0.161127 17 S 1.169942 18 O -0.610820 19 O -0.612412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130941 2 C -0.178034 3 C 0.069560 4 C -0.021840 5 C 0.265928 6 C -0.173069 10 C -0.038037 11 C -0.002160 17 S 1.169942 18 O -0.610820 19 O -0.612412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= 1.0776 Z= 1.4840 Tot= 1.9346 N-N= 3.495557784977D+02 E-N=-6.274453782353D+02 KE=-3.453930908166D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.759 -17.926 123.295 17.782 -5.506 75.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000619 0.000005749 -0.000000161 2 6 0.000003229 -0.000005934 -0.000002525 3 6 -0.000001992 -0.000001659 -0.000000129 4 6 0.000000622 -0.000000928 -0.000000948 5 6 -0.000005138 0.000001148 0.000000626 6 6 0.000004267 0.000000339 0.000001605 7 1 -0.000000069 -0.000000025 0.000000072 8 1 -0.000000516 -0.000000182 -0.000000064 9 1 -0.000000079 -0.000000234 0.000001139 10 6 -0.000000729 0.000000555 0.000000176 11 6 -0.000000306 -0.000000282 0.000000757 12 1 0.000002757 -0.000000678 -0.000001144 13 1 -0.000001554 0.000000205 0.000000834 14 1 0.000000205 -0.000000088 -0.000000046 15 1 0.000000157 -0.000000051 -0.000000109 16 1 0.000000049 0.000000049 -0.000000019 17 16 0.000000558 -0.000001066 0.000004967 18 8 -0.000002023 0.000002576 -0.000005519 19 8 -0.000000056 0.000000508 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001996 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 0.3052 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 0.170112 1.276807 1.604869 2 6 0 0.209498 -0.097066 1.488612 3 6 0 -0.824250 -0.802107 0.699079 4 6 0 -1.468760 0.003245 -0.372082 5 6 0 -0.975858 1.398995 -0.506335 6 6 0 -0.446510 2.054374 0.590559 7 1 0 -0.694642 -2.654938 1.751962 8 1 0 0.710692 1.784728 2.404318 9 1 0 0.767529 -0.702287 2.203930 10 6 0 -1.163279 -2.070766 0.973658 11 6 0 -2.452396 -0.449971 -1.161912 12 1 0 -1.260517 1.942752 -1.408568 13 1 0 -0.364296 3.136057 0.613361 14 1 0 -2.911107 0.141762 -1.941124 15 1 0 -1.924081 -2.616857 0.436180 16 1 0 -2.866905 -1.445831 -1.086557 17 16 0 1.575688 -0.125956 -0.427624 18 8 0 0.765811 0.806066 -1.205567 19 8 0 1.838111 -1.513616 -0.615145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379345 0.000000 3 C 2.476104 1.479554 0.000000 4 C 2.866391 2.507746 1.487067 0.000000 5 C 2.405277 2.760992 2.514131 1.486302 0.000000 6 C 1.419035 2.421888 2.883392 2.485720 1.383079 7 H 4.028406 2.725717 2.135028 3.489521 4.649017 8 H 1.090564 2.151944 3.457687 3.953743 3.386021 9 H 2.152346 1.090584 2.192784 3.483476 3.847118 10 C 3.658224 2.458696 1.341578 2.491155 3.776870 11 C 4.185020 3.772996 2.497629 1.340439 2.455325 12 H 3.401615 3.836072 3.488088 2.208927 1.091205 13 H 2.173820 3.398292 3.965859 3.464889 2.155253 14 H 4.832836 4.643092 3.495216 2.135755 2.717434 15 H 4.572975 3.465418 2.138238 2.779485 4.232555 16 H 4.886717 4.232602 2.788426 2.136611 3.464932 17 S 2.841551 2.353565 2.736118 3.047694 2.973559 18 O 2.911187 2.895468 2.956720 2.516452 1.968223 19 O 3.936640 3.014098 3.053129 3.646277 4.051365 6 7 8 9 10 6 C 0.000000 7 H 4.856753 0.000000 8 H 2.168305 4.702252 0.000000 9 H 3.417023 2.480941 2.495723 0.000000 10 C 4.204439 1.080108 4.519224 2.667269 0.000000 11 C 3.656020 4.054903 5.264694 4.664813 2.974804 12 H 2.161383 5.607844 4.295199 4.915216 4.668274 13 H 1.085042 5.911105 2.487813 4.306254 5.280075 14 H 4.017679 5.135478 5.890639 5.605913 4.055385 15 H 4.901781 1.801181 5.494502 3.746370 1.079777 16 H 4.574109 3.773308 5.951632 4.958758 2.745428 17 S 3.143218 4.037418 3.524035 2.812535 3.639755 18 O 2.500813 4.781052 3.740600 3.728244 4.092258 19 O 4.404971 3.649746 4.611649 3.122752 3.441374 11 12 13 14 15 11 C 0.000000 12 H 2.684500 0.000000 13 H 4.513464 2.513044 0.000000 14 H 1.080618 2.500325 4.688011 0.000000 15 H 2.743795 4.963209 5.963249 3.773033 0.000000 16 H 1.081311 3.763864 5.490581 1.803522 2.139847 17 S 4.107265 3.644978 3.935469 4.742751 4.381681 18 O 3.454909 2.332225 3.164570 3.808159 4.652661 19 O 4.454071 4.709299 5.289544 5.201305 4.059127 16 17 18 19 16 H 0.000000 17 S 4.681121 0.000000 18 O 4.275726 1.459370 0.000000 19 O 4.729059 1.424651 2.622851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931400 1.0958771 0.9333606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2224055879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.090398 -0.004493 0.031449 Rot= 1.000000 0.000007 -0.000038 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917656227944E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 0.000121151 0.000059679 0.000396342 2 6 -0.002209797 -0.000035704 0.002513188 3 6 -0.000186328 0.000198180 0.000164420 4 6 -0.000421809 0.000420973 0.000261435 5 6 -0.004100209 0.001289897 0.001785826 6 6 -0.000351396 0.000391663 0.000034319 7 1 -0.000015130 0.000008637 0.000004840 8 1 0.000106861 0.000003593 -0.000158892 9 1 -0.000141355 -0.000001494 0.000144635 10 6 0.000129516 0.000055084 -0.000194713 11 6 0.000223217 -0.000201377 -0.000056363 12 1 -0.000366252 0.000109321 0.000151377 13 1 0.000173927 -0.000068814 -0.000054156 14 1 -0.000031466 -0.000006584 0.000037951 15 1 0.000055441 -0.000014927 -0.000063802 16 1 0.000115182 -0.000046606 -0.000090530 17 16 0.002272912 -0.001002643 -0.002717680 18 8 0.004021024 -0.000939219 -0.002284484 19 8 0.000604511 -0.000219656 0.000126286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100209 RMS 0.001112680 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 = 0.000006799 at pt 18 Maximum DWI gradient std dev = 0.039386307 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 0.171115 1.274519 1.607504 2 6 0 0.196238 -0.094831 1.503661 3 6 0 -0.825749 -0.800784 0.700070 4 6 0 -1.471050 0.005518 -0.370112 5 6 0 -0.999431 1.408047 -0.493735 6 6 0 -0.449733 2.055821 0.588419 7 1 0 -0.695494 -2.654633 1.751855 8 1 0 0.721069 1.787572 2.397061 9 1 0 0.758540 -0.702679 2.213489 10 6 0 -1.162618 -2.070701 0.972363 11 6 0 -2.451339 -0.451429 -1.162542 12 1 0 -1.282243 1.948611 -1.398029 13 1 0 -0.351480 3.136567 0.610006 14 1 0 -2.913271 0.141064 -1.939271 15 1 0 -1.920250 -2.618115 0.431456 16 1 0 -2.859184 -1.450199 -1.092742 17 16 0 1.580318 -0.127487 -0.434213 18 8 0 0.784542 0.800747 -1.214851 19 8 0 1.840912 -1.514903 -0.614603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373512 0.000000 3 C 2.474684 1.479387 0.000000 4 C 2.866712 2.510168 1.487221 0.000000 5 C 2.408986 2.770895 2.516798 1.484855 0.000000 6 C 1.426331 2.424923 2.883409 2.483065 1.375804 7 H 4.026175 2.722016 2.135410 3.490077 4.651927 8 H 1.090446 2.148733 3.460060 3.954535 3.385389 9 H 2.149790 1.090650 2.193179 3.485342 3.856772 10 C 3.656876 2.456181 1.341757 2.491597 3.778593 11 C 4.186803 3.774316 2.496780 1.340788 2.452140 12 H 3.405859 3.844654 3.488492 2.206326 1.090843 13 H 2.176081 3.397138 3.966834 3.466632 2.150783 14 H 4.835057 4.645263 3.494416 2.135564 2.712491 15 H 4.572690 3.463539 2.138405 2.779881 4.232478 16 H 4.888572 4.232486 2.787610 2.137340 3.462234 17 S 2.849576 2.381616 2.743918 3.054938 3.002752 18 O 2.926849 2.922066 2.970667 2.536468 2.017767 19 O 3.937875 3.034567 3.057681 3.652472 4.077475 6 7 8 9 10 6 C 0.000000 7 H 4.858226 0.000000 8 H 2.171157 4.707030 0.000000 9 H 3.422002 2.477387 2.497289 0.000000 10 C 4.205211 1.080180 4.523749 2.665093 0.000000 11 C 3.654941 4.053494 5.267644 4.665194 2.973325 12 H 2.156511 5.608556 4.294403 4.923128 4.667755 13 H 1.085417 5.912712 2.482682 4.306171 5.282507 14 H 4.015537 5.134089 5.892639 5.607095 4.053925 15 H 4.902319 1.801337 5.500022 3.744389 1.079931 16 H 4.574269 3.771466 5.956517 4.957608 2.743724 17 S 3.151780 4.042855 3.524468 2.831340 3.643931 18 O 2.520005 4.788685 3.744831 3.743592 4.101286 19 O 4.409579 3.651365 4.607658 3.135177 3.442174 11 12 13 14 15 11 C 0.000000 12 H 2.680006 0.000000 13 H 4.519408 2.511924 0.000000 14 H 1.080619 2.494078 4.694106 0.000000 15 H 2.741790 4.960751 5.967351 3.770875 0.000000 16 H 1.081088 3.759236 5.497850 1.803234 2.137476 17 S 4.109703 3.665158 3.933991 4.746542 4.382532 18 O 3.470102 2.371233 3.174382 3.825414 4.659919 19 O 4.455854 4.729037 5.286059 5.205692 4.056804 16 17 18 19 16 H 0.000000 17 S 4.678932 0.000000 18 O 4.284672 1.450612 0.000000 19 O 4.724798 1.423156 2.615043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900788 1.0894147 0.9297084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8264998713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= 0.000012 0.000031 -0.000004 Rot= 1.000000 -0.000009 -0.000028 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827813028775E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166911 -0.000110289 0.000587359 2 6 -0.003546811 0.000276362 0.003935781 3 6 -0.000456851 0.000385242 0.000372585 4 6 -0.000790233 0.000663009 0.000567679 5 6 -0.006249903 0.002116516 0.003074504 6 6 -0.000615007 0.000481872 -0.000071474 7 1 -0.000022129 0.000009556 -0.000003349 8 1 0.000193732 0.000033182 -0.000194232 9 1 -0.000244613 -0.000004393 0.000249729 10 6 0.000188981 0.000032766 -0.000380764 11 6 0.000337168 -0.000403010 -0.000157469 12 1 -0.000584762 0.000175513 0.000251505 13 1 0.000264077 -0.000049963 -0.000076325 14 1 -0.000051718 -0.000020741 0.000049468 15 1 0.000101230 -0.000028779 -0.000113450 16 1 0.000196826 -0.000087427 -0.000151621 17 16 0.003614581 -0.001433684 -0.004565596 18 8 0.006456159 -0.001535269 -0.003604006 19 8 0.001042363 -0.000500463 0.000229674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456159 RMS 0.001775568 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025506085 at pt 25 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # 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 0.171974 1.272993 1.610015 2 6 0 0.182796 -0.092715 1.518442 3 6 0 -0.827880 -0.799200 0.701616 4 6 0 -1.474113 0.007970 -0.367597 5 6 0 -1.022424 1.416509 -0.481336 6 6 0 -0.452581 2.057375 0.587086 7 1 0 -0.696344 -2.654438 1.751452 8 1 0 0.730722 1.790185 2.390503 9 1 0 0.747421 -0.702676 2.224695 10 6 0 -1.161936 -2.070712 0.970801 11 6 0 -2.450182 -0.453132 -1.163332 12 1 0 -1.307070 1.955469 -1.385754 13 1 0 -0.339916 3.137109 0.606983 14 1 0 -2.915580 0.139979 -1.937520 15 1 0 -1.915707 -2.619705 0.425870 16 1 0 -2.850434 -1.455173 -1.099687 17 16 0 1.585391 -0.129315 -0.440888 18 8 0 0.802943 0.796266 -1.224919 19 8 0 1.844005 -1.516628 -0.613921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368817 0.000000 3 C 2.473637 1.479119 0.000000 4 C 2.867200 2.512495 1.487399 0.000000 5 C 2.412661 2.780184 2.519244 1.483558 0.000000 6 C 1.432378 2.427759 2.883398 2.480929 1.370020 7 H 4.024760 2.718383 2.135735 3.490517 4.654490 8 H 1.090343 2.146165 3.462152 3.955339 3.385353 9 H 2.147612 1.090709 2.193322 3.487149 3.865993 10 C 3.656265 2.453709 1.341938 2.491923 3.780063 11 C 4.188874 3.775499 2.495929 1.341089 2.449320 12 H 3.409983 3.853455 3.489261 2.203929 1.090630 13 H 2.177851 3.396432 3.967568 3.468101 2.147259 14 H 4.837532 4.647339 3.493650 2.135395 2.708144 15 H 4.573151 3.461663 2.138608 2.780156 4.232258 16 H 4.890841 4.232184 2.786704 2.137990 3.459846 17 S 2.858394 2.409893 2.752806 3.063460 3.031816 18 O 2.943168 2.949729 2.986073 2.557615 2.066296 19 O 3.939995 3.055178 3.063382 3.659915 4.103326 6 7 8 9 10 6 C 0.000000 7 H 4.859665 0.000000 8 H 2.173455 4.711643 0.000000 9 H 3.426317 2.473417 2.498425 0.000000 10 C 4.206129 1.080244 4.528160 2.662595 0.000000 11 C 3.654725 4.051872 5.270708 4.665369 2.971645 12 H 2.152356 5.609482 4.294186 4.931735 4.667393 13 H 1.085779 5.914293 2.478188 4.306187 5.284835 14 H 4.014525 5.132474 5.894954 5.608180 4.052254 15 H 4.903244 1.801450 5.505498 3.742061 1.080054 16 H 4.575248 3.769262 5.961414 4.956040 2.741685 17 S 3.160961 4.048322 3.525863 2.852414 3.648245 18 O 2.539705 4.797291 3.750249 3.761615 4.111143 19 O 4.414773 3.652803 4.604451 3.150040 3.442968 11 12 13 14 15 11 C 0.000000 12 H 2.675357 0.000000 13 H 4.525160 2.510511 0.000000 14 H 1.080622 2.487519 4.700141 0.000000 15 H 2.739574 4.958290 5.971334 3.768450 0.000000 16 H 1.080897 3.754502 5.504950 1.802975 2.134754 17 S 4.112498 3.688554 3.933748 4.750913 4.383036 18 O 3.485342 2.412835 3.184578 3.842646 4.667443 19 O 4.457905 4.751890 5.283690 5.210557 4.053810 16 17 18 19 16 H 0.000000 17 S 4.676373 0.000000 18 O 4.293230 1.443479 0.000000 19 O 4.719905 1.421780 2.608948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867428 1.0826563 0.9257686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4046241984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000048 0.000031 0.000023 Rot= 1.000000 -0.000018 -0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707708172104E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000178209 -0.000043043 0.000679745 2 6 -0.004267176 0.000443403 0.004576641 3 6 -0.000787612 0.000548817 0.000632531 4 6 -0.001189322 0.000827080 0.000880269 5 6 -0.007169374 0.002407166 0.003708041 6 6 -0.000675105 0.000560701 0.000026943 7 1 -0.000024701 0.000006067 -0.000015599 8 1 0.000219786 0.000042536 -0.000192799 9 1 -0.000344187 0.000004949 0.000337111 10 6 0.000223848 -0.000002634 -0.000551515 11 6 0.000419561 -0.000577803 -0.000255769 12 1 -0.000750904 0.000220907 0.000349310 13 1 0.000276395 -0.000037274 -0.000078464 14 1 -0.000063711 -0.000037930 0.000051045 15 1 0.000141168 -0.000043148 -0.000159101 16 1 0.000261772 -0.000120991 -0.000199622 17 16 0.004605857 -0.001854404 -0.005561907 18 8 0.007569252 -0.001532159 -0.004560497 19 8 0.001376243 -0.000812241 0.000333637 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569252 RMS 0.002122127 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 = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014402111 at pt 25 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # 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 0.172711 1.272192 1.612416 2 6 0 0.169221 -0.090598 1.532827 3 6 0 -0.830794 -0.797323 0.703818 4 6 0 -1.478055 0.010594 -0.364442 5 6 0 -1.044596 1.424338 -0.469082 6 6 0 -0.455062 2.059029 0.586521 7 1 0 -0.697104 -2.654457 1.750592 8 1 0 0.739530 1.792550 2.384799 9 1 0 0.734119 -0.702209 2.237500 10 6 0 -1.161233 -2.070829 0.968922 11 6 0 -2.448909 -0.455119 -1.164318 12 1 0 -1.334664 1.963179 -1.371713 13 1 0 -0.329875 3.137742 0.604403 14 1 0 -2.917900 0.138378 -1.936040 15 1 0 -1.910405 -2.621645 0.419314 16 1 0 -2.840613 -1.460775 -1.107389 17 16 0 1.590883 -0.131420 -0.447686 18 8 0 0.820963 0.792634 -1.235722 19 8 0 1.847425 -1.518817 -0.613071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365116 0.000000 3 C 2.472947 1.478765 0.000000 4 C 2.867861 2.514635 1.487567 0.000000 5 C 2.416117 2.788552 2.521345 1.482400 0.000000 6 C 1.437245 2.430251 2.883345 2.479301 1.365534 7 H 4.024207 2.715016 2.136014 3.490808 4.656637 8 H 1.090244 2.144144 3.463965 3.956182 3.385753 9 H 2.145733 1.090753 2.193213 3.488826 3.874483 10 C 3.656403 2.451410 1.342121 2.492099 3.781224 11 C 4.191270 3.776515 2.495061 1.341360 2.446999 12 H 3.413893 3.862126 3.490284 2.201759 1.090518 13 H 2.179210 3.396063 3.968064 3.469299 2.144516 14 H 4.840346 4.649278 3.492906 2.135276 2.704612 15 H 4.574367 3.459907 2.138845 2.780266 4.231885 16 H 4.893523 4.231693 2.785679 2.138565 3.457888 17 S 2.867989 2.438283 2.762953 3.073350 3.060489 18 O 2.960084 2.978209 3.003012 2.579962 2.113551 19 O 3.942992 3.075883 3.070440 3.668750 4.128762 6 7 8 9 10 6 C 0.000000 7 H 4.861131 0.000000 8 H 2.175285 4.716143 0.000000 9 H 3.429915 2.469160 2.499110 0.000000 10 C 4.207213 1.080298 4.532472 2.659844 0.000000 11 C 3.655380 4.050012 5.273934 4.665306 2.969737 12 H 2.148852 5.610510 4.294505 4.940706 4.667105 13 H 1.086099 5.915925 2.474465 4.306310 5.287082 14 H 4.014696 5.130605 5.897688 5.609123 4.050343 15 H 4.904559 1.801521 5.510935 3.739458 1.080152 16 H 4.577030 3.766637 5.966315 4.954030 2.739261 17 S 3.170732 4.053767 3.528376 2.875773 3.652702 18 O 2.559798 4.806770 3.756945 3.782244 4.121769 19 O 4.420571 3.653930 4.602152 3.167341 3.443753 11 12 13 14 15 11 C 0.000000 12 H 2.670715 0.000000 13 H 4.530709 2.508831 0.000000 14 H 1.080623 2.480927 4.706156 0.000000 15 H 2.737099 4.955791 5.975188 3.765696 0.000000 16 H 1.080748 3.749828 5.511841 1.802755 2.131602 17 S 4.115612 3.714834 3.934923 4.755745 4.383142 18 O 3.500578 2.456704 3.195312 3.859740 4.675128 19 O 4.460247 4.777606 5.282652 5.215827 4.050103 16 17 18 19 16 H 0.000000 17 S 4.673387 0.000000 18 O 4.301332 1.437934 0.000000 19 O 4.714384 1.420576 2.604635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831567 1.0756388 0.9215517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9588947824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 -0.000011 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573570717034E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164438 0.000072576 0.000700826 2 6 -0.004550983 0.000573842 0.004709202 3 6 -0.001109053 0.000672675 0.000885538 4 6 -0.001541248 0.000915986 0.001148089 5 6 -0.007279105 0.002404534 0.003956559 6 6 -0.000654043 0.000593209 0.000161785 7 1 -0.000021693 -0.000001377 -0.000031792 8 1 0.000215711 0.000043647 -0.000171640 9 1 -0.000418560 0.000018767 0.000395116 10 6 0.000241713 -0.000041133 -0.000692721 11 6 0.000479578 -0.000709035 -0.000339859 12 1 -0.000847675 0.000243551 0.000425722 13 1 0.000251217 -0.000023736 -0.000070041 14 1 -0.000064548 -0.000056329 0.000042637 15 1 0.000170592 -0.000052717 -0.000193484 16 1 0.000305958 -0.000139801 -0.000228924 17 16 0.005163548 -0.002126046 -0.006061292 18 8 0.007893842 -0.001331511 -0.005063845 19 8 0.001600313 -0.001057101 0.000428124 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893842 RMS 0.002257735 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009817500 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # 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 0.173331 1.271986 1.614717 2 6 0 0.155590 -0.088380 1.546747 3 6 0 -0.834509 -0.795169 0.706678 4 6 0 -1.482844 0.013358 -0.360656 5 6 0 -1.065841 1.431570 -0.456920 6 6 0 -0.457253 2.060755 0.586586 7 1 0 -0.697659 -2.654769 1.749157 8 1 0 0.747526 1.794694 2.379902 9 1 0 0.718967 -0.701265 2.251585 10 6 0 -1.160503 -2.071052 0.966732 11 6 0 -2.447503 -0.457359 -1.165500 12 1 0 -1.364300 1.971481 -1.356121 13 1 0 -0.321316 3.138486 0.602267 14 1 0 -2.920023 0.136214 -1.935004 15 1 0 -1.904450 -2.623846 0.411880 16 1 0 -2.829889 -1.466848 -1.115665 17 16 0 1.596694 -0.133745 -0.454657 18 8 0 0.838640 0.789694 -1.247031 19 8 0 1.851152 -1.521388 -0.612041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.472531 1.478365 0.000000 4 C 2.868651 2.516546 1.487702 0.000000 5 C 2.419234 2.795858 2.523062 1.481379 0.000000 6 C 1.441127 2.432338 2.883236 2.478092 1.362042 7 H 4.024439 2.712077 2.136259 3.490950 4.658380 8 H 1.090152 2.142546 3.465531 3.957066 3.386402 9 H 2.144071 1.090788 2.192907 3.490338 3.882077 10 C 3.657171 2.449389 1.342303 2.492114 3.782077 11 C 4.193925 3.777370 2.494176 1.341609 2.445225 12 H 3.417526 3.870366 3.491443 2.199829 1.090479 13 H 2.180264 3.395900 3.968363 3.470273 2.142372 14 H 4.843484 4.651067 3.492180 2.135216 2.701975 15 H 4.576188 3.458364 2.139098 2.780182 4.231368 16 H 4.896482 4.231040 2.784534 2.139061 3.456391 17 S 2.878254 2.466668 2.774333 3.084482 3.088577 18 O 2.977388 3.007119 3.021290 2.603391 2.159474 19 O 3.946704 3.096580 3.078829 3.678882 4.153658 6 7 8 9 10 6 C 0.000000 7 H 4.862668 0.000000 8 H 2.176755 4.720606 0.000000 9 H 3.432852 2.464841 2.499419 0.000000 10 C 4.208433 1.080342 4.536697 2.656985 0.000000 11 C 3.656747 4.047937 5.277293 4.665028 2.967624 12 H 2.145884 5.611538 4.295222 4.949658 4.666825 13 H 1.086382 5.917668 2.471474 4.306521 5.289268 14 H 4.015908 5.128502 5.900837 5.609915 4.048210 15 H 4.906159 1.801558 5.516302 3.736729 1.080231 16 H 4.579416 3.763611 5.971143 4.951653 2.736474 17 S 3.180993 4.059114 3.531952 2.901073 3.657272 18 O 2.580133 4.816812 3.764700 3.804943 4.132939 19 O 4.426871 3.654619 4.600664 3.186659 3.444520 11 12 13 14 15 11 C 0.000000 12 H 2.666257 0.000000 13 H 4.536052 2.506991 0.000000 14 H 1.080620 2.474588 4.712182 0.000000 15 H 2.734356 4.953244 5.978882 3.762603 0.000000 16 H 1.080635 3.745381 5.518454 1.802567 2.128022 17 S 4.118926 3.743274 3.937428 4.760781 4.382863 18 O 3.515753 2.502291 3.206590 3.876582 4.682818 19 O 4.462836 4.805509 5.282857 5.221301 4.045784 16 17 18 19 16 H 0.000000 17 S 4.669982 0.000000 18 O 4.308984 1.433612 0.000000 19 O 4.708371 1.419532 2.601825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794125 1.0684417 0.9171125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4968775475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 -0.000002 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435668444732E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 0.000136148 0.000183952 0.000683084 2 6 -0.004556669 0.000671731 0.004553082 3 6 -0.001381562 0.000752844 0.001099599 4 6 -0.001812304 0.000948033 0.001350864 5 6 -0.006954555 0.002256453 0.003971731 6 6 -0.000606138 0.000595797 0.000285573 7 1 -0.000013943 -0.000010892 -0.000049632 8 1 0.000197697 0.000040786 -0.000144990 9 1 -0.000463719 0.000033454 0.000423130 10 6 0.000250424 -0.000074350 -0.000795921 11 6 0.000524547 -0.000788749 -0.000403408 12 1 -0.000881898 0.000246094 0.000476965 13 1 0.000211969 -0.000012054 -0.000057667 14 1 -0.000055658 -0.000072666 0.000027149 15 1 0.000188515 -0.000056638 -0.000214952 16 1 0.000329741 -0.000145824 -0.000241038 17 16 0.005382113 -0.002267670 -0.006250981 18 8 0.007773735 -0.001089777 -0.005219755 19 8 0.001731558 -0.001210524 0.000507169 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773735 RMS 0.002265609 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= -0.0004317154 Current lowest Hessian eigenvalue = 0.0000522925 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485801 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52510 # 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 0.173832 1.272252 1.616936 2 6 0 0.141969 -0.086009 1.560177 3 6 0 -0.839000 -0.792773 0.710169 4 6 0 -1.488413 0.016231 -0.356281 5 6 0 -1.086162 1.438266 -0.444811 6 6 0 -0.459245 2.062535 0.587164 7 1 0 -0.697894 -2.655428 1.747070 8 1 0 0.754799 1.796648 2.375707 9 1 0 0.702380 -0.699865 2.266580 10 6 0 -1.159738 -2.071373 0.964259 11 6 0 -2.445953 -0.459794 -1.166867 12 1 0 -1.395224 1.980112 -1.339264 13 1 0 -0.314100 3.139346 0.600541 14 1 0 -2.921746 0.133503 -1.934552 15 1 0 -1.897979 -2.626206 0.403720 16 1 0 -2.818477 -1.473207 -1.124314 17 16 0 1.602738 -0.136247 -0.461826 18 8 0 0.856024 0.787290 -1.258660 19 8 0 1.855159 -1.524252 -0.610830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359820 0.000000 3 C 2.472323 1.477947 0.000000 4 C 2.869535 2.518215 1.487797 0.000000 5 C 2.421971 2.802088 2.524401 1.480482 0.000000 6 C 1.444218 2.434021 2.883076 2.477224 1.359305 7 H 4.025359 2.709652 2.136483 3.490955 4.659767 8 H 1.090067 2.141272 3.466888 3.957984 3.387166 9 H 2.142579 1.090818 2.192464 3.491671 3.888718 10 C 3.658446 2.447699 1.342481 2.491976 3.782653 11 C 4.196763 3.778071 2.493279 1.341839 2.443978 12 H 3.420836 3.877960 3.492628 2.198129 1.090487 13 H 2.181095 3.395852 3.968513 3.471076 2.140681 14 H 4.846897 4.652704 3.491470 2.135213 2.700204 15 H 4.578457 3.457076 2.139351 2.779895 4.230719 16 H 4.899583 4.230254 2.783280 2.139479 3.455332 17 S 2.889099 2.494968 2.786877 3.096708 3.116017 18 O 2.994934 3.036177 3.040723 2.627776 2.204134 19 O 3.950979 3.117183 3.088461 3.690170 4.177971 6 7 8 9 10 6 C 0.000000 7 H 4.864310 0.000000 8 H 2.177954 4.725091 0.000000 9 H 3.435210 2.460668 2.499446 0.000000 10 C 4.209762 1.080376 4.540839 2.654159 0.000000 11 C 3.658658 4.045683 5.280736 4.664568 2.965340 12 H 2.143356 5.612483 4.296192 4.958259 4.666499 13 H 1.086631 5.919563 2.469128 4.306791 5.291407 14 H 4.017975 5.126206 5.904351 5.610552 4.045894 15 H 4.907943 1.801568 5.521557 3.734020 1.080298 16 H 4.582206 3.760235 5.975818 4.949006 2.733378 17 S 3.191676 4.064283 3.536478 2.927885 3.661926 18 O 2.600625 4.827151 3.773284 3.829172 4.144469 19 O 4.433587 3.654768 4.599844 3.207492 3.445265 11 12 13 14 15 11 C 0.000000 12 H 2.662122 0.000000 13 H 4.541182 2.505094 0.000000 14 H 1.080610 2.468725 4.718221 0.000000 15 H 2.731366 4.950649 5.982390 3.759203 0.000000 16 H 1.080552 3.741292 5.524733 1.802406 2.124055 17 S 4.122337 3.773149 3.941116 4.765778 4.382246 18 O 3.530821 2.549008 3.218382 3.893046 4.690415 19 O 4.465626 4.834891 5.284150 5.226778 4.040997 16 17 18 19 16 H 0.000000 17 S 4.666208 0.000000 18 O 4.316232 1.430192 0.000000 19 O 4.702036 1.418617 2.600227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755887 1.0611264 0.9124993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0248495964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000179 0.000020 0.000079 Rot= 1.000000 -0.000046 0.000006 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300046476929E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098301 0.000266818 0.000646946 2 6 -0.004396312 0.000738357 0.004253449 3 6 -0.001585725 0.000791189 0.001259372 4 6 -0.001993993 0.000939780 0.001484439 5 6 -0.006437028 0.002052916 0.003854243 6 6 -0.000562841 0.000579598 0.000379543 7 1 -0.000003171 -0.000020392 -0.000066660 8 1 0.000175374 0.000036353 -0.000119974 9 1 -0.000482006 0.000046514 0.000426475 10 6 0.000254310 -0.000097379 -0.000857778 11 6 0.000557400 -0.000817096 -0.000444242 12 1 -0.000868719 0.000234476 0.000503765 13 1 0.000171599 -0.000003062 -0.000045250 14 1 -0.000040136 -0.000084584 0.000008365 15 1 0.000195978 -0.000055560 -0.000224137 16 1 0.000336273 -0.000141837 -0.000239617 17 16 0.005364890 -0.002310856 -0.006242509 18 8 0.007426105 -0.000875487 -0.005143139 19 8 0.001789701 -0.001279746 0.000566711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426105 RMS 0.002200529 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972326 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # 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 0.174197 1.272879 1.619090 2 6 0 0.128410 -0.083475 1.573124 3 6 0 -0.844206 -0.790179 0.714238 4 6 0 -1.494672 0.019182 -0.351376 5 6 0 -1.105635 1.444499 -0.432735 6 6 0 -0.461138 2.064354 0.588157 7 1 0 -0.697718 -2.656446 1.744310 8 1 0 0.761452 1.798439 2.372078 9 1 0 0.684776 -0.698045 2.282139 10 6 0 -1.158932 -2.071776 0.961551 11 6 0 -2.444255 -0.462349 -1.168399 12 1 0 -1.426778 1.988849 -1.321438 13 1 0 -0.308050 3.140311 0.599173 14 1 0 -2.922905 0.130321 -1.934767 15 1 0 -1.891140 -2.628625 0.395020 16 1 0 -2.806598 -1.479663 -1.133152 17 16 0 1.608952 -0.138893 -0.469201 18 8 0 0.873178 0.785284 -1.270483 19 8 0 1.859413 -1.527326 -0.609446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357904 0.000000 3 C 2.472268 1.477531 0.000000 4 C 2.870473 2.519650 1.487853 0.000000 5 C 2.424337 2.807319 2.525407 1.479695 0.000000 6 C 1.446688 2.435343 2.882881 2.476620 1.357136 7 H 4.026848 2.707762 2.136693 3.490848 4.660866 8 H 1.089988 2.140250 3.468071 3.958921 3.387959 9 H 2.141230 1.090845 2.191938 3.492823 3.894433 10 C 3.660096 2.446347 1.342649 2.491707 3.782997 11 C 4.199690 3.778637 2.492378 1.342053 2.443190 12 H 3.423804 3.884794 3.493761 2.196638 1.090524 13 H 2.181764 3.395860 3.968558 3.471752 2.139335 14 H 4.850502 4.654195 3.490779 2.135258 2.699191 15 H 4.581014 3.456053 2.139591 2.779420 4.229957 16 H 4.902699 4.229367 2.781945 2.139827 3.454647 17 S 2.900445 2.523126 2.800480 3.109880 3.142840 18 O 3.012632 3.065211 3.061145 2.652995 2.247685 19 O 3.955688 3.137625 3.099207 3.702455 4.201724 6 7 8 9 10 6 C 0.000000 7 H 4.866067 0.000000 8 H 2.178947 4.729616 0.000000 9 H 3.437084 2.456804 2.499280 0.000000 10 C 4.211165 1.080401 4.544890 2.651481 0.000000 11 C 3.660939 4.043306 5.284193 4.663969 2.962937 12 H 2.141195 5.613297 4.297286 4.966269 4.666097 13 H 1.086848 5.921618 2.467315 4.307093 5.293502 14 H 4.020687 5.123781 5.908131 5.611047 4.043450 15 H 4.909812 1.801559 5.526653 3.731448 1.080355 16 H 4.585210 3.756591 5.980265 4.946194 2.730052 17 S 3.202745 4.069205 3.541804 2.955779 3.666643 18 O 2.621252 4.837581 3.782488 3.854464 4.156229 19 O 4.440651 3.654312 4.599534 3.229357 3.445993 11 12 13 14 15 11 C 0.000000 12 H 2.658393 0.000000 13 H 4.546080 2.503230 0.000000 14 H 1.080594 2.463472 4.724231 0.000000 15 H 2.728179 4.948022 5.985688 3.755559 0.000000 16 H 1.080492 3.737637 5.530628 1.802266 2.119784 17 S 4.125771 3.803847 3.945820 4.770544 4.381357 18 O 3.545754 2.596336 3.230644 3.909027 4.697885 19 O 4.468575 4.865128 5.286349 5.232097 4.035897 16 17 18 19 16 H 0.000000 17 S 4.662143 0.000000 18 O 4.323146 1.427417 0.000000 19 O 4.695551 1.417796 2.599576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717494 1.0537338 0.9077510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5475149516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 0.000013 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170075118785E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 0.000052767 0.000316960 0.000603268 2 6 -0.004143523 0.000774352 0.003895747 3 6 -0.001717349 0.000793988 0.001361921 4 6 -0.002092987 0.000904887 0.001554913 5 6 -0.005862645 0.001840248 0.003664616 6 6 -0.000537166 0.000551654 0.000443608 7 1 0.000008664 -0.000028186 -0.000080687 8 1 0.000153013 0.000031419 -0.000099246 9 1 -0.000479093 0.000056699 0.000412438 10 6 0.000254973 -0.000108291 -0.000879499 11 6 0.000578262 -0.000799897 -0.000463160 12 1 -0.000824811 0.000214899 0.000509889 13 1 0.000135329 0.000003112 -0.000034331 14 1 -0.000021614 -0.000090909 -0.000010123 15 1 0.000195052 -0.000050968 -0.000223019 16 1 0.000329834 -0.000131003 -0.000229069 17 16 0.005201245 -0.002286725 -0.006100868 18 8 0.006976727 -0.000706957 -0.004931597 19 8 0.001793322 -0.001285282 0.000605198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976727 RMS 0.002096109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107317 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13526 # 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 0.174399 1.273770 1.621192 2 6 0 0.114959 -0.080788 1.585610 3 6 0 -0.850043 -0.787438 0.718815 4 6 0 -1.501523 0.022185 -0.346011 5 6 0 -1.124374 1.450343 -0.420681 6 6 0 -0.463033 2.066198 0.589495 7 1 0 -0.697078 -2.657791 1.740916 8 1 0 0.767573 1.800087 2.368886 9 1 0 0.666528 -0.695854 2.297972 10 6 0 -1.158082 -2.072237 0.958672 11 6 0 -2.442413 -0.464941 -1.170066 12 1 0 -1.458459 1.997530 -1.302910 13 1 0 -0.303010 3.141360 0.598118 14 1 0 -2.923405 0.126794 -1.935660 15 1 0 -1.884070 -2.631019 0.385976 16 1 0 -2.794449 -1.486047 -1.142038 17 16 0 1.615296 -0.141657 -0.476772 18 8 0 0.890168 0.783561 -1.282429 19 8 0 1.863885 -1.530545 -0.607905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.472315 1.477131 0.000000 4 C 2.871422 2.520868 1.487874 0.000000 5 C 2.426363 2.811674 2.526138 1.479003 0.000000 6 C 1.448675 2.436364 2.882662 2.476211 1.355399 7 H 4.028769 2.706375 2.136892 3.490654 4.661743 8 H 1.089913 2.139420 3.469106 3.959848 3.388727 9 H 2.140010 1.090869 2.191372 3.493805 3.899303 10 C 3.661994 2.445312 1.342806 2.491335 3.783162 11 C 4.202612 3.779084 2.491490 1.342250 2.442769 12 H 3.426431 3.890835 3.494795 2.195335 1.090576 13 H 2.182313 3.395891 3.968534 3.472328 2.138254 14 H 4.854188 4.655544 3.490113 2.135340 2.698787 15 H 4.583714 3.455274 2.139810 2.778784 4.229107 16 H 4.905720 4.228412 2.780565 2.140113 3.454257 17 S 2.912227 2.551105 2.815023 3.123860 3.169132 18 O 3.030453 3.094139 3.082426 2.678947 2.290325 19 O 3.960735 3.157855 3.110916 3.715580 4.224978 6 7 8 9 10 6 C 0.000000 7 H 4.867917 0.000000 8 H 2.179779 4.734155 0.000000 9 H 3.438566 2.453350 2.498992 0.000000 10 C 4.212603 1.080419 4.548818 2.649029 0.000000 11 C 3.663423 4.040867 5.287585 4.663274 2.960478 12 H 2.139343 5.613964 4.298406 4.973554 4.665617 13 H 1.087039 5.923802 2.465924 4.307403 5.295539 14 H 4.023820 5.121295 5.912051 5.611418 4.040948 15 H 4.911682 1.801536 5.531532 3.729095 1.080406 16 H 4.588263 3.752782 5.984419 4.943322 2.726591 17 S 3.214187 4.073836 3.547785 2.984376 3.671411 18 O 2.642047 4.847976 3.792158 3.880459 4.168146 19 O 4.448019 3.653242 4.599598 3.251845 3.446719 11 12 13 14 15 11 C 0.000000 12 H 2.655104 0.000000 13 H 4.550707 2.501463 0.000000 14 H 1.080573 2.458880 4.730128 0.000000 15 H 2.724869 4.945397 5.988749 3.751766 0.000000 16 H 1.080450 3.734442 5.536091 1.802144 2.115319 17 S 4.129185 3.834917 3.951390 4.774958 4.380277 18 O 3.560545 2.643896 3.243354 3.924460 4.705245 19 O 4.471660 4.895744 5.289293 5.237160 4.030634 16 17 18 19 16 H 0.000000 17 S 4.657876 0.000000 18 O 4.329807 1.425104 0.000000 19 O 4.689067 1.417040 2.599653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679443 1.0462858 0.9028963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0680101203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 0.000019 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475022426770E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 0.000000607 0.000338514 0.000557934 2 6 -0.003844329 0.000782819 0.003525815 3 6 -0.001781867 0.000769299 0.001411399 4 6 -0.002122514 0.000853522 0.001572563 5 6 -0.005298823 0.001639054 0.003438612 6 6 -0.000532086 0.000516280 0.000484182 7 1 0.000019832 -0.000033245 -0.000090406 8 1 0.000131983 0.000026486 -0.000082914 9 1 -0.000461211 0.000063684 0.000387623 10 6 0.000252274 -0.000107348 -0.000865309 11 6 0.000586029 -0.000746349 -0.000462613 12 1 -0.000764079 0.000192074 0.000500376 13 1 0.000104161 0.000006895 -0.000025000 14 1 -0.000003273 -0.000091570 -0.000025687 15 1 0.000188060 -0.000044404 -0.000213995 16 1 0.000314599 -0.000116075 -0.000213314 17 16 0.004956830 -0.002218453 -0.005867864 18 8 0.006496012 -0.000582796 -0.004654495 19 8 0.001757795 -0.001248384 0.000623095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496012 RMS 0.001972271 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733538 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44036 # 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 0.174401 1.274847 1.623257 2 6 0 0.101654 -0.077977 1.597662 3 6 0 -0.856414 -0.784596 0.723822 4 6 0 -1.508869 0.025219 -0.340255 5 6 0 -1.142499 1.455862 -0.408646 6 6 0 -0.465030 2.068053 0.591131 7 1 0 -0.695958 -2.659398 1.736982 8 1 0 0.773211 1.801605 2.366029 9 1 0 0.647944 -0.693344 2.313851 10 6 0 -1.157191 -2.072726 0.955695 11 6 0 -2.440447 -0.467483 -1.171834 12 1 0 -1.489921 2.006049 -1.283902 13 1 0 -0.298874 3.142471 0.597354 14 1 0 -2.923219 0.123077 -1.937179 15 1 0 -1.876888 -2.633329 0.376782 16 1 0 -2.782195 -1.492218 -1.150876 17 16 0 1.621748 -0.144520 -0.484518 18 8 0 0.907066 0.782028 -1.294475 19 8 0 1.868544 -1.533861 -0.606229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.472421 1.476753 0.000000 4 C 2.872342 2.521895 1.487870 0.000000 5 C 2.428091 2.815288 2.526654 1.478392 0.000000 6 C 1.450287 2.437145 2.882429 2.475935 1.353993 7 H 4.030973 2.705426 2.137083 3.490402 4.662455 8 H 1.089843 2.138740 3.470009 3.960734 3.389441 9 H 2.138910 1.090889 2.190802 3.494633 3.903430 10 C 3.664017 2.444552 1.342949 2.490891 3.783197 11 C 4.205435 3.779431 2.490629 1.342429 2.442618 12 H 3.428732 3.896112 3.495710 2.194201 1.090633 13 H 2.182771 3.395927 3.968463 3.472817 2.137379 14 H 4.857832 4.656756 3.489481 2.135446 2.698832 15 H 4.586428 3.454707 2.140004 2.778031 4.228204 16 H 4.908556 4.227425 2.779182 2.140346 3.454082 17 S 2.924402 2.578873 2.830383 3.138532 3.195002 18 O 3.048414 3.122940 3.104464 2.705557 2.332265 19 O 3.966052 3.177835 3.123433 3.729396 4.247807 6 7 8 9 10 6 C 0.000000 7 H 4.869815 0.000000 8 H 2.180481 4.738640 0.000000 9 H 3.439737 2.450351 2.498637 0.000000 10 C 4.214030 1.080430 4.552575 2.646846 0.000000 11 C 3.665961 4.038433 5.290826 4.662529 2.958028 12 H 2.137756 5.614492 4.299484 4.980063 4.665074 13 H 1.087207 5.926054 2.464852 4.307703 5.297490 14 H 4.027155 5.118820 5.915966 5.611685 4.038456 15 H 4.913480 1.801504 5.536133 3.727003 1.080453 16 H 4.591228 3.748922 5.988222 4.940485 2.723099 17 S 3.226010 4.078165 3.554298 3.013365 3.676233 18 O 2.663084 4.858275 3.802203 3.906902 4.180196 19 O 4.455674 3.651595 4.599936 3.274631 3.447471 11 12 13 14 15 11 C 0.000000 12 H 2.652248 0.000000 13 H 4.555012 2.499835 0.000000 14 H 1.080548 2.454933 4.735798 0.000000 15 H 2.721525 4.942818 5.991548 3.747933 0.000000 16 H 1.080422 3.731694 5.541077 1.802038 2.110795 17 S 4.132570 3.866064 3.957720 4.778971 4.379093 18 O 3.575215 2.691447 3.256532 3.939337 4.712554 19 O 4.474872 4.926408 5.292863 5.241934 4.025345 16 17 18 19 16 H 0.000000 17 S 4.653497 0.000000 18 O 4.336296 1.423128 0.000000 19 O 4.682708 1.416330 2.600282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642113 1.0387887 0.8979543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5881898253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 0.000024 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668866477440E-03 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056896 0.000338494 0.000514651 2 6 -0.003526759 0.000768641 0.003166079 3 6 -0.001789454 0.000725253 0.001415342 4 6 -0.002097207 0.000792726 0.001548285 5 6 -0.004774022 0.001456445 0.003197249 6 6 -0.000545714 0.000476696 0.000508898 7 1 0.000029106 -0.000035240 -0.000095316 8 1 0.000112372 0.000021825 -0.000070045 9 1 -0.000433696 0.000067649 0.000356955 10 6 0.000245198 -0.000096317 -0.000821245 11 6 0.000579614 -0.000666932 -0.000445776 12 1 -0.000696337 0.000168940 0.000480150 13 1 0.000077361 0.000008949 -0.000016757 14 1 0.000012599 -0.000087314 -0.000036882 15 1 0.000177030 -0.000037068 -0.000199383 16 1 0.000293993 -0.000099132 -0.000195246 17 16 0.004675551 -0.002121804 -0.005573662 18 8 0.006022258 -0.000495974 -0.004355644 19 8 0.001695002 -0.001185835 0.000622347 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022258 RMS 0.001840714 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74547 # 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 0.174158 1.276044 1.625302 2 6 0 0.088529 -0.075074 1.609299 3 6 0 -0.863221 -0.781698 0.729174 4 6 0 -1.516616 0.028262 -0.334184 5 6 0 -1.160119 1.461112 -0.396634 6 6 0 -0.467227 2.069907 0.593042 7 1 0 -0.694384 -2.661181 1.732635 8 1 0 0.778378 1.803004 2.363439 9 1 0 0.629274 -0.690568 2.329600 10 6 0 -1.156271 -2.073214 0.952701 11 6 0 -2.438389 -0.469894 -1.173663 12 1 0 -1.520946 2.014346 -1.264588 13 1 0 -0.295595 3.143625 0.596890 14 1 0 -2.922391 0.119336 -1.939219 15 1 0 -1.869695 -2.635512 0.367619 16 1 0 -2.769972 -1.498062 -1.159607 17 16 0 1.628303 -0.147468 -0.492411 18 8 0 0.923949 0.780606 -1.306631 19 8 0 1.873364 -1.537241 -0.604445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353923 0.000000 3 C 2.472550 1.476403 0.000000 4 C 2.873197 2.522754 1.487847 0.000000 5 C 2.429562 2.818289 2.527012 1.477852 0.000000 6 C 1.451605 2.437742 2.882186 2.475738 1.352845 7 H 4.033314 2.704831 2.137263 3.490115 4.663045 8 H 1.089777 2.138176 3.470786 3.961549 3.390083 9 H 2.137926 1.090905 2.190253 3.495326 3.906918 10 C 3.666055 2.444015 1.343077 2.490406 3.783144 11 C 4.208076 3.779692 2.489812 1.342591 2.442648 12 H 3.430733 3.900680 3.496506 2.193217 1.090692 13 H 2.183154 3.395960 3.968358 3.473223 2.136666 14 H 4.861316 4.657833 3.488891 2.135565 2.699172 15 H 4.589049 3.454309 2.140172 2.777208 4.227281 16 H 4.911139 4.226436 2.777836 2.140536 3.454051 17 S 2.936942 2.606402 2.846438 3.153796 3.220558 18 O 3.066574 3.151628 3.127183 2.732770 2.373715 19 O 3.971604 3.197535 3.136604 3.743768 4.270283 6 7 8 9 10 6 C 0.000000 7 H 4.871700 0.000000 8 H 2.181072 4.742983 0.000000 9 H 3.440665 2.447806 2.498255 0.000000 10 C 4.215399 1.080436 4.556107 2.644945 0.000000 11 C 3.668421 4.036069 5.293840 4.661770 2.955652 12 H 2.136398 5.614900 4.300481 4.985799 4.664494 13 H 1.087356 5.928298 2.464017 4.307981 5.299318 14 H 4.030496 5.116424 5.919737 5.611870 4.036044 15 H 4.915150 1.801467 5.540398 3.725188 1.080496 16 H 4.593998 3.745127 5.991634 4.937762 2.719683 17 S 3.238242 4.082213 3.561262 3.042493 3.681127 18 O 2.684479 4.868474 3.812598 3.933620 4.192396 19 O 4.463615 3.649454 4.600496 3.297459 3.448283 11 12 13 14 15 11 C 0.000000 12 H 2.649796 0.000000 13 H 4.558941 2.498371 0.000000 14 H 1.080521 2.451579 4.741121 0.000000 15 H 2.718246 4.940334 5.994062 3.744176 0.000000 16 H 1.080405 3.729356 5.545547 1.801944 2.106350 17 S 4.135945 3.897110 3.964751 4.782599 4.377900 18 O 3.589812 2.738867 3.270251 3.953704 4.719896 19 O 4.478219 4.956904 5.296989 5.246440 4.020149 16 17 18 19 16 H 0.000000 17 S 4.649095 0.000000 18 O 4.342695 1.421404 0.000000 19 O 4.676571 1.415654 2.601320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605785 1.0312380 0.8929361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1089515627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 0.000028 -0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172872839124E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118119 0.000324192 0.000476039 2 6 -0.003207519 0.000737247 0.002826305 3 6 -0.001751795 0.000669071 0.001382479 4 6 -0.002030711 0.000727286 0.001492164 5 6 -0.004296749 0.001293225 0.002952869 6 6 -0.000574230 0.000435693 0.000524458 7 1 0.000035800 -0.000034412 -0.000095606 8 1 0.000093943 0.000017638 -0.000059473 9 1 -0.000400551 0.000069003 0.000323703 10 6 0.000232525 -0.000077687 -0.000754189 11 6 0.000558685 -0.000571917 -0.000416021 12 1 -0.000627709 0.000147052 0.000453253 13 1 0.000053852 0.000009950 -0.000009020 14 1 0.000024699 -0.000079329 -0.000043341 15 1 0.000163475 -0.000029809 -0.000181175 16 1 0.000270497 -0.000081650 -0.000176665 17 16 0.004384984 -0.002007373 -0.005241401 18 8 0.005574966 -0.000438715 -0.004060149 19 8 0.001613957 -0.001109463 0.000605770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574966 RMS 0.001708344 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814141 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05058 # 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 0.173619 1.277313 1.627350 2 6 0 0.075618 -0.072112 1.620532 3 6 0 -0.870367 -0.778784 0.734788 4 6 0 -1.524676 0.031296 -0.327867 5 6 0 -1.177325 1.466133 -0.384651 6 6 0 -0.469723 2.071752 0.595224 7 1 0 -0.692414 -2.663039 1.728028 8 1 0 0.783048 1.804292 2.361086 9 1 0 0.610725 -0.687577 2.345074 10 6 0 -1.155344 -2.073669 0.949769 11 6 0 -2.436282 -0.472103 -1.175511 12 1 0 -1.551401 2.022388 -1.245101 13 1 0 -0.293181 3.144812 0.596763 14 1 0 -2.921012 0.115727 -1.941644 15 1 0 -1.862583 -2.637542 0.358652 16 1 0 -2.757893 -1.503493 -1.168197 17 16 0 1.634968 -0.150484 -0.500425 18 8 0 0.940896 0.779229 -1.318929 19 8 0 1.878319 -1.540659 -0.602581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.472672 1.476081 0.000000 4 C 2.873959 2.523469 1.487813 0.000000 5 C 2.430812 2.820784 2.527255 1.477374 0.000000 6 C 1.452690 2.438198 2.881935 2.475577 1.351898 7 H 4.035656 2.704502 2.137431 3.489815 4.663540 8 H 1.089715 2.137702 3.471442 3.962269 3.390647 9 H 2.137050 1.090917 2.189743 3.495903 3.909858 10 C 3.668016 2.443649 1.343189 2.489908 3.783035 11 C 4.210471 3.779880 2.489053 1.342735 2.442784 12 H 3.432464 3.904609 3.497189 2.192368 1.090746 13 H 2.183476 3.395986 3.968224 3.473544 2.136083 14 H 4.864539 4.658774 3.488350 2.135687 2.699680 15 H 4.591492 3.454040 2.140316 2.776362 4.226372 16 H 4.913423 4.225476 2.776564 2.140691 3.454102 17 S 2.949842 2.633662 2.863078 3.169570 3.245897 18 O 3.085022 3.180239 3.150529 2.760553 2.414865 19 O 3.977381 3.216923 3.150284 3.758575 4.292465 6 7 8 9 10 6 C 0.000000 7 H 4.873508 0.000000 8 H 2.181569 4.747083 0.000000 9 H 3.441402 2.445683 2.497872 0.000000 10 C 4.216669 1.080439 4.559360 2.643318 0.000000 11 C 3.670702 4.033833 5.296563 4.661030 2.953410 12 H 2.135242 5.615209 4.301373 4.990798 4.663904 13 H 1.087487 5.930454 2.463351 4.308231 5.300990 14 H 4.033677 5.114165 5.923243 5.611989 4.033771 15 H 4.916652 1.801426 5.544276 3.723639 1.080536 16 H 4.596493 3.741506 5.994626 4.935218 2.716439 17 S 3.250924 4.086030 3.568636 3.071548 3.686129 18 O 2.706371 4.878612 3.823374 3.960487 4.204788 19 O 4.471863 3.646936 4.601265 3.320122 3.449204 11 12 13 14 15 11 C 0.000000 12 H 2.647705 0.000000 13 H 4.562447 2.497082 0.000000 14 H 1.080494 2.448747 4.745985 0.000000 15 H 2.715126 4.937996 5.996277 3.740605 0.000000 16 H 1.080394 3.727382 5.549472 1.801861 2.102121 17 S 4.139355 3.927959 3.972476 4.785910 4.376794 18 O 3.604405 2.786115 3.284632 3.967662 4.727377 19 O 4.481723 4.987095 5.301649 5.250742 4.015155 16 17 18 19 16 H 0.000000 17 S 4.644758 0.000000 18 O 4.349089 1.419878 0.000000 19 O 4.670735 1.415006 2.602652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570665 1.0236211 0.8878457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6305101260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 0.000030 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270571119768E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181264 0.000302049 0.000443895 2 6 -0.002896350 0.000693719 0.002509930 3 6 -0.001680252 0.000606703 0.001321530 4 6 -0.001934749 0.000660513 0.001413071 5 6 -0.003866321 0.001147677 0.002712624 6 6 -0.000613275 0.000395715 0.000535994 7 1 0.000039690 -0.000031352 -0.000091926 8 1 0.000076485 0.000014071 -0.000050260 9 1 -0.000364547 0.000068192 0.000289894 10 6 0.000213292 -0.000054197 -0.000671138 11 6 0.000523935 -0.000470393 -0.000376596 12 1 -0.000561604 0.000127072 0.000422631 13 1 0.000032757 0.000010460 -0.000001365 14 1 0.000032569 -0.000068936 -0.000045469 15 1 0.000148424 -0.000023101 -0.000160969 16 1 0.000245757 -0.000064640 -0.000158522 17 16 0.004101324 -0.001882430 -0.004889244 18 8 0.005162597 -0.000404023 -0.003780643 19 8 0.001521531 -0.001027099 0.000576565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162597 RMS 0.001579276 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35569 # 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 0.172731 1.278621 1.629430 2 6 0 0.062957 -0.069123 1.631362 3 6 0 -0.877761 -0.775886 0.740581 4 6 0 -1.532970 0.034304 -0.321376 5 6 0 -1.194187 1.470956 -0.372707 6 6 0 -0.472610 2.073584 0.597690 7 1 0 -0.690133 -2.664875 1.723319 8 1 0 0.787170 1.805483 2.358974 9 1 0 0.592477 -0.684425 2.360146 10 6 0 -1.154444 -2.074062 0.946978 11 6 0 -2.434182 -0.474053 -1.177334 12 1 0 -1.581201 2.030157 -1.225554 13 1 0 -0.291681 3.146033 0.597036 14 1 0 -2.919214 0.112387 -1.944305 15 1 0 -1.855641 -2.639401 0.350030 16 1 0 -2.746056 -1.508448 -1.176617 17 16 0 1.641758 -0.153557 -0.508532 18 8 0 0.957987 0.777838 -1.331415 19 8 0 1.883388 -1.544101 -0.600667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352209 0.000000 3 C 2.472768 1.475789 0.000000 4 C 2.874611 2.524058 1.487770 0.000000 5 C 2.431874 2.822862 2.527417 1.476949 0.000000 6 C 1.453588 2.438545 2.881674 2.475421 1.351112 7 H 4.037885 2.704354 2.137582 3.489516 4.663957 8 H 1.089658 2.137300 3.471981 3.962878 3.391131 9 H 2.136278 1.090924 2.189282 3.496378 3.912330 10 C 3.669826 2.443405 1.343286 2.489421 3.782897 11 C 4.212575 3.780006 2.488363 1.342860 2.442964 12 H 3.433950 3.907966 3.497769 2.191641 1.090794 13 H 2.183745 3.396002 3.968065 3.473779 2.135604 14 H 4.867423 4.659580 3.487861 2.135806 2.700250 15 H 4.593698 3.453862 2.140437 2.775537 4.225507 16 H 4.915381 4.224566 2.775396 2.140817 3.454189 17 S 2.963116 2.660618 2.880200 3.185784 3.271097 18 O 3.103870 3.208811 3.174460 2.788886 2.455888 19 O 3.983395 3.235967 3.164339 3.773707 4.314395 6 7 8 9 10 6 C 0.000000 7 H 4.875177 0.000000 8 H 2.181982 4.750851 0.000000 9 H 3.441987 2.443936 2.497508 0.000000 10 C 4.217804 1.080439 4.562288 2.641944 0.000000 11 C 3.672728 4.031773 5.298950 4.660332 2.951349 12 H 2.134263 5.615441 4.302151 4.995105 4.663329 13 H 1.087604 5.932448 2.462807 4.308445 5.302473 14 H 4.036571 5.112089 5.926387 5.612057 4.031686 15 H 4.917962 1.801383 5.547730 3.722336 1.080571 16 H 4.598660 3.738151 5.997185 4.932901 2.713449 17 S 3.264114 4.089694 3.576416 3.100343 3.691287 18 O 2.728921 4.888760 3.834606 3.987410 4.217437 19 O 4.480450 3.644180 4.602269 3.342440 3.450287 11 12 13 14 15 11 C 0.000000 12 H 2.645934 0.000000 13 H 4.565493 2.495972 0.000000 14 H 1.080469 2.446370 4.750301 0.000000 15 H 2.712247 4.935844 5.998186 3.737312 0.000000 16 H 1.080388 3.725723 5.552837 1.801787 2.098224 17 S 4.142861 3.958560 3.980926 4.789012 4.375883 18 O 3.619085 2.833193 3.299840 3.981350 4.735112 19 O 4.485415 5.016889 5.306862 5.254931 4.010467 16 17 18 19 16 H 0.000000 17 S 4.640580 0.000000 18 O 4.355571 1.418513 0.000000 19 O 4.665269 1.414385 2.604182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536896 1.0159221 0.8826820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1526293232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 0.000031 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360292967019E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244471 0.000277117 0.000419187 2 6 -0.002598788 0.000642372 0.002217567 3 6 -0.001584957 0.000542748 0.001240590 4 6 -0.001818995 0.000594754 0.001318622 5 6 -0.003478455 0.001017452 0.002480507 6 6 -0.000658613 0.000358722 0.000546891 7 1 0.000040886 -0.000026806 -0.000085174 8 1 0.000059922 0.000011229 -0.000041750 9 1 -0.000327524 0.000065633 0.000256749 10 6 0.000187077 -0.000028434 -0.000578640 11 6 0.000477037 -0.000369713 -0.000330473 12 1 -0.000499685 0.000109186 0.000390247 13 1 0.000013530 0.000010889 0.000006415 14 1 0.000036366 -0.000057382 -0.000044094 15 1 0.000132536 -0.000017162 -0.000140017 16 1 0.000220805 -0.000048793 -0.000141217 17 16 0.003833198 -0.001752156 -0.004531388 18 8 0.004787136 -0.000385929 -0.003522009 19 8 0.001422995 -0.000943729 0.000537987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787136 RMS 0.001455965 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258286 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66081 # 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 0.171439 1.279948 1.631579 2 6 0 0.050585 -0.066135 1.641777 3 6 0 -0.885316 -0.773031 0.746476 4 6 0 -1.541423 0.037269 -0.314778 5 6 0 -1.210749 1.475602 -0.360819 6 6 0 -0.475977 2.075407 0.600468 7 1 0 -0.687644 -2.666603 1.718662 8 1 0 0.790674 1.806594 2.357132 9 1 0 0.574695 -0.681162 2.374697 10 6 0 -1.153612 -2.074368 0.944400 11 6 0 -2.432150 -0.475701 -1.179088 12 1 0 -1.610283 2.037642 -1.206043 13 1 0 -0.291175 3.147298 0.597791 14 1 0 -2.917149 0.109424 -1.947049 15 1 0 -1.848965 -2.641078 0.341887 16 1 0 -2.734559 -1.512883 -1.184834 17 16 0 1.648694 -0.156673 -0.516710 18 8 0 0.975296 0.776384 -1.344135 19 8 0 1.888548 -1.547555 -0.598734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.472825 1.475526 0.000000 4 C 2.875144 2.524538 1.487724 0.000000 5 C 2.432772 2.824591 2.527521 1.476572 0.000000 6 C 1.454336 2.438810 2.881402 2.475249 1.350456 7 H 4.039910 2.704316 2.137716 3.489232 4.664305 8 H 1.089604 2.136955 3.472409 3.963369 3.391536 9 H 2.135601 1.090926 2.188875 3.496766 3.914395 10 C 3.671432 2.443241 1.343366 2.488964 3.782744 11 C 4.214360 3.780079 2.487749 1.342968 2.443147 12 H 3.435220 3.910811 3.498256 2.191024 1.090834 13 H 2.183970 3.396006 3.967883 3.473929 2.135209 14 H 4.869916 4.660252 3.487428 2.135916 2.700808 15 H 4.595627 3.453742 2.140540 2.774768 4.224710 16 H 4.917002 4.223723 2.774353 2.140921 3.454278 17 S 2.976795 2.687232 2.897713 3.202379 3.296216 18 O 3.123242 3.237376 3.198941 2.817755 2.496921 19 O 3.989678 3.254628 3.178647 3.789063 4.336096 6 7 8 9 10 6 C 0.000000 7 H 4.876660 0.000000 8 H 2.182323 4.754215 0.000000 9 H 3.442451 2.442511 2.497175 0.000000 10 C 4.218780 1.080439 4.564858 2.640798 0.000000 11 C 3.674450 4.029926 5.300974 4.659691 2.949508 12 H 2.133439 5.615610 4.302813 4.998772 4.662787 13 H 1.087709 5.934221 2.462350 4.308622 5.303747 14 H 4.039091 5.110230 5.929108 5.612084 4.029825 15 H 4.919064 1.801339 5.550738 3.721252 1.080601 16 H 4.600469 3.735132 5.999310 4.930839 2.710774 17 S 3.277879 4.093300 3.584632 3.128704 3.696662 18 O 2.752297 4.899005 3.846401 4.014303 4.230417 19 O 4.489423 3.641340 4.603562 3.364243 3.451599 11 12 13 14 15 11 C 0.000000 12 H 2.644444 0.000000 13 H 4.568062 2.495035 0.000000 14 H 1.080445 2.444384 4.754012 0.000000 15 H 2.709674 4.933912 5.999792 3.734369 0.000000 16 H 1.080385 3.724336 5.555643 1.801720 2.094750 17 S 4.146542 3.988876 3.990167 4.792035 4.375279 18 O 3.633958 2.880115 3.316061 3.994931 4.743224 19 O 4.489334 5.046215 5.312674 5.259113 4.006191 16 17 18 19 16 H 0.000000 17 S 4.636658 0.000000 18 O 4.362241 1.417284 0.000000 19 O 4.660240 1.413792 2.605829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504567 1.0081236 0.8774400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6748152582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000210 0.000042 0.000101 Rot= 1.000000 -0.000068 0.000031 -0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442465475214E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 -0.000305952 0.000253008 0.000402056 2 6 -0.002317934 0.000586644 0.001948797 3 6 -0.001474483 0.000480557 0.001146810 4 6 -0.001691191 0.000531717 0.001215242 5 6 -0.003128032 0.000900307 0.002258583 6 6 -0.000706311 0.000326080 0.000558947 7 1 0.000039708 -0.000021501 -0.000076318 8 1 0.000044294 0.000009165 -0.000033560 9 1 -0.000290699 0.000061699 0.000225011 10 6 0.000154103 -0.000002614 -0.000482444 11 6 0.000420406 -0.000275334 -0.000280308 12 1 -0.000442613 0.000093353 0.000357324 13 1 -0.000004078 0.000011487 0.000014369 14 1 0.000036635 -0.000045705 -0.000040183 15 1 0.000116242 -0.000012055 -0.000119271 16 1 0.000196275 -0.000034562 -0.000124850 17 16 0.003584408 -0.001620407 -0.004178709 18 8 0.004446812 -0.000379436 -0.003284595 19 8 0.001322410 -0.000862403 0.000493098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446812 RMS 0.001339835 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465432 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96591 # 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 0.169688 1.281286 1.633841 2 6 0 0.038545 -0.063174 1.651759 3 6 0 -0.892954 -0.770242 0.752400 4 6 0 -1.549967 0.040177 -0.308136 5 6 0 -1.227035 1.480081 -0.349010 6 6 0 -0.479908 2.077228 0.603596 7 1 0 -0.685066 -2.668150 1.714195 8 1 0 0.793481 1.807647 2.355610 9 1 0 0.557536 -0.677841 2.388609 10 6 0 -1.152901 -2.074563 0.942099 11 6 0 -2.430255 -0.477019 -1.180725 12 1 0 -1.638585 2.044832 -1.186668 13 1 0 -0.291757 3.148625 0.599121 14 1 0 -2.914977 0.106915 -1.949737 15 1 0 -1.842655 -2.642561 0.334340 16 1 0 -2.723495 -1.516774 -1.192805 17 16 0 1.655797 -0.159820 -0.524937 18 8 0 0.992892 0.774821 -1.357134 19 8 0 1.893784 -1.551011 -0.596810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.472835 1.475291 0.000000 4 C 2.875559 2.524925 1.487677 0.000000 5 C 2.433527 2.826024 2.527582 1.476238 0.000000 6 C 1.454959 2.439008 2.881117 2.475047 1.349904 7 H 4.041671 2.704332 2.137831 3.488971 4.664587 8 H 1.089553 2.136658 3.472731 3.963741 3.391867 9 H 2.135012 1.090924 2.188524 3.497078 3.916105 10 C 3.672801 2.443123 1.343432 2.488549 3.782586 11 C 4.215818 3.780107 2.487216 1.343060 2.443303 12 H 3.436296 3.913199 3.498656 2.190505 1.090865 13 H 2.184156 3.395998 3.967677 3.473997 2.134886 14 H 4.871995 4.660794 3.487051 2.136015 2.701307 15 H 4.597260 3.453657 2.140626 2.774081 4.223995 16 H 4.918290 4.222957 2.773448 2.141005 3.454348 17 S 2.990924 2.713457 2.915534 3.219305 3.321287 18 O 3.143263 3.265954 3.223938 2.847144 2.538067 19 O 3.996275 3.272863 3.193098 3.804554 4.357572 6 7 8 9 10 6 C 0.000000 7 H 4.877923 0.000000 8 H 2.182601 4.757129 0.000000 9 H 3.442814 2.441357 2.496880 0.000000 10 C 4.219582 1.080439 4.567053 2.639852 0.000000 11 C 3.675844 4.028312 5.302626 4.659116 2.947908 12 H 2.132751 5.615728 4.303364 5.001850 4.662291 13 H 1.087802 5.935736 2.461954 4.308760 5.304800 14 H 4.041188 5.108609 5.931372 5.612079 4.028209 15 H 4.919957 1.801296 5.553296 3.720357 1.080626 16 H 4.601911 3.732494 6.001012 4.929046 2.708451 17 S 3.292295 4.096959 3.593337 3.156465 3.702326 18 O 2.776664 4.909446 3.858882 4.041083 4.243806 19 O 4.498833 3.638573 4.605218 3.385366 3.453206 11 12 13 14 15 11 C 0.000000 12 H 2.643201 0.000000 13 H 4.570156 2.494263 0.000000 14 H 1.080423 2.442739 4.757096 0.000000 15 H 2.707446 4.932216 6.001102 3.731822 0.000000 16 H 1.080382 3.723184 5.557904 1.801659 2.091757 17 S 4.150480 4.018872 4.000285 4.795120 4.375102 18 O 3.649131 2.926885 3.333497 4.008581 4.751832 19 O 4.493520 5.075002 5.319156 5.263393 4.002436 16 17 18 19 16 H 0.000000 17 S 4.633095 0.000000 18 O 4.369204 1.416174 0.000000 19 O 4.655711 1.413229 2.607527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473721 1.0002107 0.8721125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1964834097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000220 0.000054 0.000114 Rot= 1.000000 -0.000068 0.000030 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517581680759E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364015 0.000231957 0.000391952 2 6 -0.002055571 0.000529190 0.001703015 3 6 -0.001355812 0.000422384 0.001046240 4 6 -0.001557407 0.000472606 0.001108183 5 6 -0.002810293 0.000794488 0.002047847 6 6 -0.000752821 0.000298494 0.000572618 7 1 0.000036591 -0.000016057 -0.000066269 8 1 0.000029705 0.000007876 -0.000025521 9 1 -0.000254912 0.000056723 0.000195161 10 6 0.000115246 0.000021522 -0.000387280 11 6 0.000356913 -0.000190893 -0.000228440 12 1 -0.000390529 0.000079449 0.000324605 13 1 -0.000020112 0.000012360 0.000022376 14 1 0.000034111 -0.000034682 -0.000034660 15 1 0.000099865 -0.000007758 -0.000099440 16 1 0.000172572 -0.000022226 -0.000109416 17 16 0.003355753 -0.001490115 -0.003839291 18 8 0.004137826 -0.000380431 -0.003066296 19 8 0.001222890 -0.000784886 0.000444617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137826 RMS 0.001231631 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616710 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27102 # 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 0.167427 1.282635 1.636262 2 6 0 0.026884 -0.060261 1.661283 3 6 0 -0.900605 -0.767536 0.758289 4 6 0 -1.558538 0.043016 -0.301510 5 6 0 -1.243045 1.484399 -0.337311 6 6 0 -0.484475 2.079060 0.607113 7 1 0 -0.682525 -2.669464 1.710041 8 1 0 0.795507 1.808671 2.354471 9 1 0 0.541150 -0.674516 2.401770 10 6 0 -1.152370 -2.074631 0.940127 11 6 0 -2.428563 -0.477996 -1.182201 12 1 0 -1.666038 2.051713 -1.167532 13 1 0 -0.293525 3.150041 0.601123 14 1 0 -2.912855 0.104901 -1.952243 15 1 0 -1.836821 -2.643835 0.327486 16 1 0 -2.712962 -1.520111 -1.200476 17 16 0 1.663090 -0.162985 -0.533198 18 8 0 1.010826 0.773115 -1.370444 19 8 0 1.899078 -1.554463 -0.594923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.472798 1.475083 0.000000 4 C 2.875860 2.525230 1.487630 0.000000 5 C 2.434160 2.827203 2.527611 1.475942 0.000000 6 C 1.455478 2.439152 2.880820 2.474810 1.349440 7 H 4.043136 2.704362 2.137925 3.488736 4.664806 8 H 1.089505 2.136399 3.472957 3.964001 3.392129 9 H 2.134505 1.090916 2.188228 3.497322 3.917503 10 C 3.673922 2.443029 1.343484 2.488185 3.782429 11 C 4.216957 3.780096 2.486763 1.343136 2.443417 12 H 3.437199 3.915178 3.498976 2.190072 1.090887 13 H 2.184307 3.395975 3.967449 3.473990 2.134621 14 H 4.873661 4.661214 3.486729 2.136100 2.701719 15 H 4.598595 3.453587 2.140699 2.773490 4.223369 16 H 4.919259 4.222272 2.772682 2.141074 3.454387 17 S 3.005559 2.739247 2.933590 3.236511 3.346322 18 O 3.164050 3.294545 3.249411 2.877029 2.579385 19 O 4.003240 3.290626 3.207594 3.820097 4.378811 6 7 8 9 10 6 C 0.000000 7 H 4.878950 0.000000 8 H 2.182825 4.759576 0.000000 9 H 3.443092 2.440428 2.496628 0.000000 10 C 4.220206 1.080439 4.568876 2.639078 0.000000 11 C 3.676909 4.026940 5.303916 4.658612 2.946555 12 H 2.132183 5.615802 4.303810 5.004390 4.661845 13 H 1.087886 5.936974 2.461604 4.308857 5.305633 14 H 4.042851 5.107230 5.933175 5.612047 4.026844 15 H 4.920648 1.801253 5.555414 3.719626 1.080646 16 H 4.602995 3.730254 6.002315 4.927520 2.706496 17 S 3.307433 4.100789 3.602605 3.183465 3.708355 18 O 2.802169 4.920180 3.872174 4.067656 4.257677 19 O 4.508737 3.636036 4.607328 3.405649 3.455183 11 12 13 14 15 11 C 0.000000 12 H 2.642175 0.000000 13 H 4.571792 2.493643 0.000000 14 H 1.080404 2.441393 4.759563 0.000000 15 H 2.705582 4.930762 6.002136 3.729687 0.000000 16 H 1.080379 3.722238 5.559653 1.801604 2.089270 17 S 4.154764 4.048501 4.011380 4.798409 4.375474 18 O 3.664711 2.973481 3.352340 4.022471 4.761051 19 O 4.498016 5.103180 5.326386 5.267875 3.999314 16 17 18 19 16 H 0.000000 17 S 4.629998 0.000000 18 O 4.376570 1.415172 0.000000 19 O 4.651751 1.412697 2.609223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444365 0.9921720 0.8666919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7170990164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000236 0.000067 0.000130 Rot= 1.000000 -0.000068 0.000029 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586168106207E-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417120 0.000215025 0.000387772 2 6 -0.001812825 0.000472064 0.001479738 3 6 -0.001234475 0.000369583 0.000943803 4 6 -0.001422312 0.000418200 0.001001573 5 6 -0.002521295 0.000698679 0.001848776 6 6 -0.000794993 0.000276046 0.000587329 7 1 0.000032013 -0.000010936 -0.000055795 8 1 0.000016290 0.000007302 -0.000017616 9 1 -0.000220799 0.000051031 0.000167522 10 6 0.000071962 0.000042740 -0.000296803 11 6 0.000289586 -0.000118407 -0.000176907 12 1 -0.000343340 0.000067350 0.000292562 13 1 -0.000034486 0.000013494 0.000030224 14 1 0.000029581 -0.000024830 -0.000028307 15 1 0.000083698 -0.000004216 -0.000081028 16 1 0.000149974 -0.000011916 -0.000094907 17 16 0.003146341 -0.001363559 -0.003518839 18 8 0.003855443 -0.000385573 -0.002863915 19 8 0.001126756 -0.000712077 0.000394820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855443 RMS 0.001131626 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688611 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57611 # 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 0.164611 1.284005 1.638891 2 6 0 0.015645 -0.057418 1.670325 3 6 0 -0.908203 -0.764923 0.764085 4 6 0 -1.567077 0.045773 -0.294953 5 6 0 -1.258763 1.488556 -0.325760 6 6 0 -0.489738 2.080921 0.611062 7 1 0 -0.680146 -2.670512 1.706295 8 1 0 0.796671 1.809697 2.353785 9 1 0 0.525677 -0.671237 2.414077 10 6 0 -1.152082 -2.074560 0.938528 11 6 0 -2.427140 -0.478633 -1.183474 12 1 0 -1.692565 2.058270 -1.148745 13 1 0 -0.296567 3.151572 0.603889 14 1 0 -2.910930 0.103398 -1.954464 15 1 0 -1.831574 -2.644889 0.321405 16 1 0 -2.703054 -1.522899 -1.207780 17 16 0 1.670594 -0.166155 -0.541480 18 8 0 1.029131 0.771235 -1.384082 19 8 0 1.904419 -1.557904 -0.593098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.472715 1.474899 0.000000 4 C 2.876059 2.525465 1.487584 0.000000 5 C 2.434684 2.828163 2.527612 1.475680 0.000000 6 C 1.455912 2.439251 2.880513 2.474540 1.349048 7 H 4.044300 2.704381 2.137999 3.488530 4.664965 8 H 1.089461 2.136173 3.473098 3.964157 3.392330 9 H 2.134070 1.090905 2.187982 3.497509 3.918628 10 C 3.674799 2.442943 1.343523 2.487872 3.782274 11 C 4.217797 3.780051 2.486387 1.343198 2.443484 12 H 3.437950 3.916794 3.499223 2.189715 1.090900 13 H 2.184427 3.395937 3.967203 3.473917 2.134406 14 H 4.874934 4.661523 3.486460 2.136174 2.702035 15 H 4.599645 3.453521 2.140760 2.772998 4.222831 16 H 4.919934 4.221664 2.772052 2.141128 3.454389 17 S 3.020757 2.764555 2.951816 3.253952 3.371311 18 O 3.185702 3.323135 3.275312 2.907369 2.620888 19 O 4.010630 3.307871 3.222050 3.835617 4.399785 6 7 8 9 10 6 C 0.000000 7 H 4.879744 0.000000 8 H 2.183001 4.761565 0.000000 9 H 3.443299 2.439685 2.496419 0.000000 10 C 4.220658 1.080440 4.570343 2.638453 0.000000 11 C 3.677663 4.025803 5.304867 4.658176 2.945445 12 H 2.131719 5.615837 4.304161 5.006447 4.661450 13 H 1.087962 5.937937 2.461288 4.308914 5.306255 14 H 4.044093 5.106088 5.934540 5.611994 4.025723 15 H 4.921148 1.801212 5.557119 3.719034 1.080660 16 H 4.603746 3.728406 6.003251 4.926245 2.704900 17 S 3.323362 4.104909 3.612519 3.209558 3.714826 18 O 2.828929 4.931296 3.886398 4.093923 4.272090 19 O 4.519185 3.633880 4.609985 3.424940 3.457602 11 12 13 14 15 11 C 0.000000 12 H 2.641342 0.000000 13 H 4.573008 2.493160 0.000000 14 H 1.080388 2.440311 4.761452 0.000000 15 H 2.704075 4.929541 6.002917 3.727958 0.000000 16 H 1.080375 3.721471 5.560936 1.801552 2.087282 17 S 4.159474 4.077705 4.023544 4.802035 4.376514 18 O 3.680791 3.019847 3.372760 4.036758 4.770977 19 O 4.502863 5.130668 5.334443 5.272649 3.996936 16 17 18 19 16 H 0.000000 17 S 4.627473 0.000000 18 O 4.384443 1.414268 0.000000 19 O 4.648427 1.412198 2.610876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416476 0.9840024 0.8611720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2362886474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 0.000027 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648761578765E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 -0.000463932 0.000202331 0.000388065 2 6 -0.001590499 0.000416885 0.001278632 3 6 -0.001114738 0.000322785 0.000843329 4 6 -0.001289461 0.000368947 0.000898522 5 6 -0.002257988 0.000612009 0.001661685 6 6 -0.000830121 0.000258267 0.000601802 7 1 0.000026452 -0.000006432 -0.000045498 8 1 0.000004177 0.000007336 -0.000009930 9 1 -0.000188887 0.000044944 0.000142322 10 6 0.000026123 0.000060305 -0.000213612 11 6 0.000221375 -0.000058589 -0.000127485 12 1 -0.000300842 0.000056881 0.000261555 13 1 -0.000047050 0.000014780 0.000037646 14 1 0.000023794 -0.000016425 -0.000021742 15 1 0.000068051 -0.000001359 -0.000064364 16 1 0.000128695 -0.000003645 -0.000081344 17 16 0.002954440 -0.001242448 -0.003221035 18 8 0.003594737 -0.000392218 -0.002674048 19 8 0.001035674 -0.000644354 0.000345502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594737 RMS 0.001039750 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667793 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88120 # 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 0.161204 1.285409 1.641773 2 6 0 0.004870 -0.054661 1.678864 3 6 0 -0.915693 -0.762413 0.769742 4 6 0 -1.575529 0.048441 -0.288513 5 6 0 -1.274158 1.492550 -0.314401 6 6 0 -0.495734 2.082824 0.615474 7 1 0 -0.678050 -2.671278 1.703034 8 1 0 0.796905 1.810756 2.353622 9 1 0 0.511236 -0.668054 2.425446 10 6 0 -1.152096 -2.074342 0.937331 11 6 0 -2.426044 -0.478943 -1.184504 12 1 0 -1.718083 2.064488 -1.130423 13 1 0 -0.300945 3.153247 0.607495 14 1 0 -2.909330 0.102394 -1.956315 15 1 0 -1.827019 -2.645711 0.316152 16 1 0 -2.693862 -1.525158 -1.214649 17 16 0 1.678325 -0.169319 -0.549776 18 8 0 1.047816 0.769162 -1.398046 19 8 0 1.909797 -1.561326 -0.591360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472594 1.474738 0.000000 4 C 2.876167 2.525641 1.487539 0.000000 5 C 2.435116 2.828936 2.527592 1.475448 0.000000 6 C 1.456272 2.439312 2.880198 2.474241 1.348717 7 H 4.045179 2.704377 2.138054 3.488352 4.665068 8 H 1.089419 2.135977 3.473163 3.964224 3.392477 9 H 2.133702 1.090891 2.187781 3.497646 3.919516 10 C 3.675448 2.442858 1.343551 2.487608 3.782122 11 C 4.218369 3.779979 2.486080 1.343247 2.443503 12 H 3.438569 3.918093 3.499403 2.189424 1.090905 13 H 2.184522 3.395884 3.966943 3.473790 2.134233 14 H 4.875853 4.661733 3.486240 2.136235 2.702259 15 H 4.600435 3.453454 2.140811 2.772602 4.222376 16 H 4.920349 4.221130 2.771547 2.141171 3.454355 17 S 3.036574 2.789343 2.970155 3.271581 3.396228 18 O 3.208285 3.351685 3.301575 2.938101 2.662544 19 O 4.018502 3.324560 3.236395 3.851046 4.420456 6 7 8 9 10 6 C 0.000000 7 H 4.880320 0.000000 8 H 2.183138 4.763128 0.000000 9 H 3.443446 2.439096 2.496250 0.000000 10 C 4.220952 1.080441 4.571484 2.637955 0.000000 11 C 3.678135 4.024884 5.305512 4.657802 2.944559 12 H 2.131345 5.615837 4.304429 5.008079 4.661100 13 H 1.088031 5.938646 2.460999 4.308936 5.306688 14 H 4.044954 5.105164 5.935506 5.611924 4.024828 15 H 4.921479 1.801173 5.558449 3.718559 1.080670 16 H 4.604200 3.726924 6.003860 4.925198 2.703639 17 S 3.340134 4.109435 3.623164 3.234622 3.721811 18 O 2.857013 4.942868 3.901652 4.119782 4.287087 19 O 4.530216 3.632243 4.613283 3.443113 3.460530 11 12 13 14 15 11 C 0.000000 12 H 2.640677 0.000000 13 H 4.573852 2.492797 0.000000 14 H 1.080375 2.439463 4.762825 0.000000 15 H 2.702902 4.928531 6.003474 3.726605 0.000000 16 H 1.080371 3.720860 5.561811 1.801505 2.085763 17 S 4.164685 4.106414 4.036860 4.806117 4.378332 18 O 3.697442 3.065892 3.394881 4.051574 4.781685 19 O 4.508092 5.157386 5.343392 5.277788 3.995405 16 17 18 19 16 H 0.000000 17 S 4.625622 0.000000 18 O 4.392914 1.413453 0.000000 19 O 4.645802 1.411733 2.612456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390006 0.9757032 0.8555489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7539138377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 0.000024 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705891166916E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503342 0.000193273 0.000391200 2 6 -0.001389189 0.000364964 0.001099440 3 6 -0.000999818 0.000282062 0.000747687 4 6 -0.001161567 0.000324938 0.000801214 5 6 -0.002018036 0.000533916 0.001486926 6 6 -0.000856053 0.000244281 0.000614324 7 1 0.000020353 -0.000002696 -0.000035794 8 1 -0.000006532 0.000007828 -0.000002592 9 1 -0.000159631 0.000038787 0.000119704 10 6 -0.000020165 0.000073929 -0.000139370 11 6 0.000154980 -0.000011141 -0.000081625 12 1 -0.000262804 0.000047931 0.000231897 13 1 -0.000057654 0.000016049 0.000044347 14 1 0.000017401 -0.000009554 -0.000015407 15 1 0.000053247 0.000000888 -0.000049640 16 1 0.000108921 0.000002683 -0.000068797 17 16 0.002778053 -0.001128089 -0.002947816 18 8 0.003351112 -0.000398336 -0.002493657 19 8 0.000950723 -0.000581714 0.000297960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351112 RMS 0.000955677 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551173 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18628 # 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 0.157183 1.286860 1.644950 2 6 0 -0.005411 -0.052001 1.686889 3 6 0 -0.923030 -0.760009 0.775222 4 6 0 -1.583844 0.051013 -0.282232 5 6 0 -1.289192 1.496377 -0.303282 6 6 0 -0.502479 2.084787 0.620373 7 1 0 -0.676348 -2.671763 1.700308 8 1 0 0.796154 1.811881 2.354045 9 1 0 0.497912 -0.665008 2.435818 10 6 0 -1.152467 -2.073976 0.936554 11 6 0 -2.425325 -0.478950 -1.185263 12 1 0 -1.742512 2.070351 -1.112679 13 1 0 -0.306688 3.155087 0.611994 14 1 0 -2.908161 0.101857 -1.957738 15 1 0 -1.823248 -2.646292 0.311760 16 1 0 -2.685464 -1.526918 -1.221015 17 16 0 1.686297 -0.172467 -0.558081 18 8 0 1.066867 0.766883 -1.412313 19 8 0 1.915204 -1.564723 -0.589727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472440 1.474597 0.000000 4 C 2.876199 2.525767 1.487495 0.000000 5 C 2.435468 2.829549 2.527553 1.475242 0.000000 6 C 1.456571 2.439344 2.879880 2.473920 1.348436 7 H 4.045805 2.704346 2.138092 3.488198 4.665120 8 H 1.089379 2.135805 3.473168 3.964215 3.392579 9 H 2.133391 1.090874 2.187620 3.497741 3.920203 10 C 3.675898 2.442770 1.343569 2.487389 3.781972 11 C 4.218712 3.779884 2.485837 1.343285 2.443482 12 H 3.439073 3.919118 3.499524 2.189188 1.090904 13 H 2.184593 3.395818 3.966674 3.473621 2.134095 14 H 4.876467 4.661860 3.486062 2.136287 2.702401 15 H 4.600998 3.453383 2.140853 2.772290 4.221990 16 H 4.920543 4.220660 2.771153 2.141202 3.454291 17 S 3.053058 2.813588 2.988560 3.289355 3.421037 18 O 3.231835 3.380148 3.328123 2.969145 2.704279 19 O 4.026902 3.340669 3.250573 3.866329 4.440781 6 7 8 9 10 6 C 0.000000 7 H 4.880703 0.000000 8 H 2.183241 4.764316 0.000000 9 H 3.443544 2.438633 2.496120 0.000000 10 C 4.221109 1.080444 4.572340 2.637563 0.000000 11 C 3.678369 4.024161 5.305896 4.657484 2.943872 12 H 2.131047 5.615804 4.304626 5.009344 4.660790 13 H 1.088093 5.939130 2.460732 4.308926 5.306956 14 H 4.045488 5.104435 5.936127 5.611840 4.024132 15 H 4.921664 1.801136 5.559451 3.718184 1.080675 16 H 4.604405 3.725768 6.004190 4.924348 2.702676 17 S 3.357779 4.114474 3.634621 3.258572 3.729377 18 O 2.886438 4.954946 3.918004 4.145134 4.302685 19 O 4.541855 3.631246 4.617307 3.460077 3.464027 11 12 13 14 15 11 C 0.000000 12 H 2.640158 0.000000 13 H 4.574382 2.492537 0.000000 14 H 1.080364 2.438818 4.763758 0.000000 15 H 2.702026 4.927704 6.003839 3.725585 0.000000 16 H 1.080365 3.720382 5.562344 1.801461 2.084662 17 S 4.170458 4.134555 4.051380 4.810752 4.381020 18 O 3.714707 3.111498 3.418770 4.067013 4.793219 19 O 4.513730 5.183255 5.353274 5.283351 3.994809 16 17 18 19 16 H 0.000000 17 S 4.624534 0.000000 18 O 4.402057 1.412722 0.000000 19 O 4.643932 1.411303 2.613945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364887 0.9672825 0.8498225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2700975614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000307 0.000106 0.000195 Rot= 1.000000 -0.000067 0.000021 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758063470158E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.000534582 0.000186820 0.000395566 2 6 -0.001209270 0.000317333 0.000941827 3 6 -0.000892070 0.000247103 0.000658914 4 6 -0.001040647 0.000286080 0.000711093 5 6 -0.001799670 0.000464012 0.001324883 6 6 -0.000871325 0.000232976 0.000623131 7 1 0.000014116 0.000000248 -0.000026964 8 1 -0.000015767 0.000008608 0.000004231 9 1 -0.000133387 0.000032870 0.000099730 10 6 -0.000064776 0.000083677 -0.000074957 11 6 0.000092699 0.000024918 -0.000040475 12 1 -0.000228959 0.000040355 0.000203893 13 1 -0.000066157 0.000017112 0.000050060 14 1 0.000010955 -0.000004165 -0.000009612 15 1 0.000039615 0.000002600 -0.000036915 16 1 0.000090804 0.000007247 -0.000057342 17 16 0.002615261 -0.001021332 -0.002699678 18 8 0.003120651 -0.000402454 -0.002320428 19 8 0.000872509 -0.000524010 0.000253044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120651 RMS 0.000878904 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348490 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49136 # 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 0.152541 1.288372 1.648453 2 6 0 -0.015185 -0.049448 1.694403 3 6 0 -0.930181 -0.757712 0.780501 4 6 0 -1.591983 0.053486 -0.276141 5 6 0 -1.303826 1.500035 -0.292447 6 6 0 -0.509962 2.086817 0.625762 7 1 0 -0.675132 -2.671978 1.698149 8 1 0 0.794387 1.813100 2.355106 9 1 0 0.485749 -0.662129 2.445171 10 6 0 -1.153239 -2.073466 0.936203 11 6 0 -2.425016 -0.478682 -1.185728 12 1 0 -1.765785 2.075852 -1.095619 13 1 0 -0.313783 3.157104 0.617406 14 1 0 -2.907500 0.101742 -1.958698 15 1 0 -1.820324 -2.646630 0.308235 16 1 0 -2.677921 -1.528218 -1.226824 17 16 0 1.694517 -0.175587 -0.566396 18 8 0 1.086242 0.764394 -1.426841 19 8 0 1.920638 -1.568085 -0.588219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472264 1.474474 0.000000 4 C 2.876173 2.525853 1.487454 0.000000 5 C 2.435754 2.830029 2.527498 1.475060 0.000000 6 C 1.456819 2.439350 2.879562 2.473588 1.348200 7 H 4.046218 2.704294 2.138116 3.488065 4.665128 8 H 1.089342 2.135655 3.473125 3.964148 3.392645 9 H 2.133129 1.090855 2.187492 3.497802 3.920724 10 C 3.676182 2.442679 1.343579 2.487208 3.781820 11 C 4.218869 3.779772 2.485647 1.343314 2.443427 12 H 3.439480 3.919913 3.499592 2.188998 1.090897 13 H 2.184645 3.395742 3.966401 3.473423 2.133986 14 H 4.876830 4.661919 3.485923 2.136330 2.702477 15 H 4.601371 3.453309 2.140887 2.772050 4.221660 16 H 4.920560 4.220247 2.770853 2.141225 3.454202 17 S 3.070248 2.837288 3.006999 3.307236 3.445695 18 O 3.256345 3.408466 3.354866 3.000398 2.745986 19 O 4.035866 3.356193 3.264547 3.881417 4.460718 6 7 8 9 10 6 C 0.000000 7 H 4.880925 0.000000 8 H 2.183318 4.765187 0.000000 9 H 3.443602 2.438274 2.496022 0.000000 10 C 4.221154 1.080446 4.572956 2.637259 0.000000 11 C 3.678412 4.023604 5.306065 4.657212 2.943356 12 H 2.130813 5.615741 4.304767 5.010303 4.660510 13 H 1.088150 5.939426 2.460486 4.308888 5.307088 14 H 4.045757 5.103873 5.936465 5.611746 4.023607 15 H 4.921727 1.801102 5.560179 3.717891 1.080677 16 H 4.604411 3.724892 6.004294 4.923663 2.701969 17 S 3.376306 4.120118 3.646956 3.281369 3.737575 18 O 2.917164 4.967560 3.935490 4.169896 4.318877 19 O 4.554106 3.630989 4.622123 3.475790 3.468140 11 12 13 14 15 11 C 0.000000 12 H 2.639763 0.000000 13 H 4.574662 2.492362 0.000000 14 H 1.080354 2.438345 4.764338 0.000000 15 H 2.701402 4.927029 6.004047 3.724847 0.000000 16 H 1.080359 3.720017 5.562605 1.801420 2.083920 17 S 4.176840 4.162060 4.067122 4.816012 4.384649 18 O 3.732600 3.156531 3.444427 4.083130 4.805591 19 O 4.519793 5.208209 5.364101 5.289372 3.995208 16 17 18 19 16 H 0.000000 17 S 4.624283 0.000000 18 O 4.411915 1.412065 0.000000 19 O 4.642860 1.410907 2.615332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341038 0.9587540 0.8439963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7852025019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000336 0.000118 0.000218 Rot= 1.000000 -0.000065 0.000019 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805751048978E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-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 -0.000557227 0.000181766 0.000399693 2 6 -0.001050784 0.000274739 0.000805242 3 6 -0.000793120 0.000217339 0.000578312 4 6 -0.000928202 0.000252056 0.000628968 5 6 -0.001601483 0.000401982 0.001175939 6 6 -0.000875184 0.000223199 0.000626649 7 1 0.000008081 0.000002443 -0.000019158 8 1 -0.000023506 0.000009497 0.000010389 9 1 -0.000110426 0.000027456 0.000082406 10 6 -0.000105795 0.000089911 -0.000020613 11 6 0.000036387 0.000051023 -0.000004752 12 1 -0.000199014 0.000034017 0.000177829 13 1 -0.000072502 0.000017804 0.000054551 14 1 0.000004880 -0.000000116 -0.000004548 15 1 0.000027431 0.000003864 -0.000026169 16 1 0.000074475 0.000010288 -0.000047056 17 16 0.002464419 -0.000922735 -0.002475922 18 8 0.002900362 -0.000403600 -0.002152954 19 8 0.000801206 -0.000470934 0.000211193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900362 RMS 0.000808819 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081797 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79644 # 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 0.147283 1.289955 1.652305 2 6 0 -0.024460 -0.047004 1.701426 3 6 0 -0.937126 -0.755519 0.785564 4 6 0 -1.599916 0.055860 -0.270264 5 6 0 -1.318023 1.503522 -0.281936 6 6 0 -0.518146 2.088921 0.631631 7 1 0 -0.674471 -2.671942 1.696568 8 1 0 0.791596 1.814432 2.356841 9 1 0 0.474739 -0.659437 2.453522 10 6 0 -1.154440 -2.072819 0.936271 11 6 0 -2.425139 -0.478174 -1.185888 12 1 0 -1.787852 2.080987 -1.079326 13 1 0 -0.322168 3.159301 0.623715 14 1 0 -2.907393 0.101995 -1.959182 15 1 0 -1.818282 -2.646730 0.305557 16 1 0 -2.671271 -1.529103 -1.232034 17 16 0 1.702993 -0.178672 -0.574727 18 8 0 1.105881 0.761699 -1.441573 19 8 0 1.926099 -1.571405 -0.586854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472074 1.474366 0.000000 4 C 2.876103 2.525906 1.487414 0.000000 5 C 2.435984 2.830400 2.527431 1.474898 0.000000 6 C 1.457023 2.439337 2.879250 2.473253 1.347999 7 H 4.046464 2.704226 2.138128 3.487948 4.665098 8 H 1.089306 2.135524 3.473045 3.964037 3.392684 9 H 2.132911 1.090836 2.187391 3.497835 3.921112 10 C 3.676334 2.442589 1.343583 2.487056 3.781666 11 C 4.218883 3.779649 2.485503 1.343336 2.443349 12 H 3.439809 3.920520 3.499617 2.188845 1.090887 13 H 2.184681 3.395656 3.966130 3.473210 2.133901 14 H 4.877000 4.661926 3.485816 2.136368 2.702504 15 H 4.601594 3.453233 2.140916 2.771867 4.221374 16 H 4.920442 4.219883 2.770630 2.141240 3.454096 17 S 3.088167 2.860473 3.025455 3.325193 3.470165 18 O 3.281775 3.436585 3.381711 3.031750 2.787539 19 O 4.045417 3.371157 3.278301 3.896280 4.480232 6 7 8 9 10 6 C 0.000000 7 H 4.881019 0.000000 8 H 2.183373 4.765802 0.000000 9 H 3.443629 2.437999 2.495952 0.000000 10 C 4.221108 1.080449 4.573379 2.637029 0.000000 11 C 3.678312 4.023184 5.306068 4.656979 2.942979 12 H 2.130632 5.615652 4.304863 5.011013 4.660252 13 H 1.088201 5.939573 2.460258 4.308830 5.307112 14 H 4.045824 5.103448 5.936583 5.611644 4.023221 15 H 4.921694 1.801070 5.560683 3.717665 1.080676 16 H 4.604269 3.724246 6.004224 4.923111 2.701472 17 S 3.395694 4.126441 3.660219 3.303034 3.746443 18 O 2.949094 4.980711 3.954109 4.194012 4.335630 19 O 4.566949 3.631550 4.627778 3.490274 3.472901 11 12 13 14 15 11 C 0.000000 12 H 2.639469 0.000000 13 H 4.574754 2.492256 0.000000 14 H 1.080346 2.438017 4.764647 0.000000 15 H 2.700984 4.926473 6.004130 3.724338 0.000000 16 H 1.080352 3.719744 5.562663 1.801382 2.083475 17 S 4.183861 4.188875 4.084066 4.821944 4.389258 18 O 3.751101 3.200849 3.471776 4.099938 4.818774 19 O 4.526286 5.232201 5.375849 5.295865 3.996637 16 17 18 19 16 H 0.000000 17 S 4.624922 0.000000 18 O 4.422505 1.411476 0.000000 19 O 4.642613 1.410542 2.616616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318369 0.9501354 0.8380770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2997665168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 0.000016 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849384469888E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571263 0.000177003 0.000402380 2 6 -0.000913384 0.000237590 0.000688832 3 6 -0.000703991 0.000192080 0.000506643 4 6 -0.000825244 0.000222455 0.000555186 5 6 -0.001422235 0.000347504 0.001040319 6 6 -0.000867614 0.000213899 0.000623756 7 1 0.000002514 0.000003997 -0.000012437 8 1 -0.000029762 0.000010340 0.000015745 9 1 -0.000090860 0.000022734 0.000067658 10 6 -0.000141671 0.000093127 0.000023885 11 6 -0.000012638 0.000068788 0.000025153 12 1 -0.000172659 0.000028752 0.000153951 13 1 -0.000076703 0.000018016 0.000057674 14 1 -0.000000519 0.000002787 -0.000000305 15 1 0.000016914 0.000004758 -0.000017303 16 1 0.000060002 0.000012089 -0.000037976 17 16 0.002324180 -0.000832506 -0.002274997 18 8 0.002688264 -0.000401238 -0.001990718 19 8 0.000736671 -0.000422176 0.000172553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688264 RMS 0.000744774 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781087 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10152 # 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 0.141429 1.291616 1.656518 2 6 0 -0.033267 -0.044666 1.707997 3 6 0 -0.943861 -0.753423 0.790414 4 6 0 -1.607622 0.058136 -0.264612 5 6 0 -1.331757 1.506841 -0.271779 6 6 0 -0.526970 2.091097 0.637951 7 1 0 -0.674408 -2.671680 1.695561 8 1 0 0.787798 1.815892 2.359267 9 1 0 0.464821 -0.656937 2.460933 10 6 0 -1.156083 -2.072045 0.936744 11 6 0 -2.425697 -0.477462 -1.185744 12 1 0 -1.808690 2.085762 -1.063862 13 1 0 -0.331740 3.161666 0.630870 14 1 0 -2.907855 0.102557 -1.959200 15 1 0 -1.817119 -2.646603 0.303682 16 1 0 -2.665528 -1.529621 -1.236625 17 16 0 1.711729 -0.181715 -0.583082 18 8 0 1.125707 0.758807 -1.456446 19 8 0 1.931589 -1.574675 -0.585646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471877 1.474272 0.000000 4 C 2.876003 2.525936 1.487376 0.000000 5 C 2.436171 2.830683 2.527353 1.474755 0.000000 6 C 1.457191 2.439309 2.878947 2.472925 1.347830 7 H 4.046582 2.704148 2.138131 3.487845 4.665037 8 H 1.089272 2.135410 3.472941 3.963898 3.392702 9 H 2.132727 1.090816 2.187311 3.497849 3.921396 10 C 3.676388 2.442501 1.343582 2.486928 3.781510 11 C 4.218795 3.779520 2.485396 1.343352 2.443255 12 H 3.440073 3.920977 3.499606 2.188721 1.090876 13 H 2.184704 3.395564 3.965864 3.472991 2.133836 14 H 4.877029 4.661895 3.485736 2.136400 2.702496 15 H 4.601701 3.453159 2.140939 2.771725 4.221118 16 H 4.920230 4.219561 2.770471 2.141249 3.453980 17 S 3.106824 2.883199 3.043929 3.343209 3.494416 18 O 3.308055 3.464460 3.408567 3.063086 2.828801 19 O 4.055563 3.385614 3.291840 3.910901 4.499298 6 7 8 9 10 6 C 0.000000 7 H 4.881016 0.000000 8 H 2.183411 4.766219 0.000000 9 H 3.443632 2.437791 2.495903 0.000000 10 C 4.220996 1.080452 4.573652 2.636856 0.000000 11 C 3.678114 4.022875 5.305952 4.656776 2.942715 12 H 2.130493 5.615538 4.304926 5.011530 4.660009 13 H 1.088248 5.939606 2.460047 4.308755 5.307055 14 H 4.045750 5.103132 5.936541 5.611537 4.022946 15 H 4.921587 1.801041 5.561015 3.717493 1.080673 16 H 4.604027 3.723785 6.004028 4.922662 2.701144 17 S 3.415900 4.133496 3.674438 3.323649 3.756004 18 O 2.982085 4.994377 3.973823 4.217458 4.352889 19 O 4.580347 3.632980 4.634297 3.503611 3.478328 11 12 13 14 15 11 C 0.000000 12 H 2.639256 0.000000 13 H 4.574713 2.492201 0.000000 14 H 1.080339 2.437805 4.764764 0.000000 15 H 2.700728 4.926006 6.004115 3.724006 0.000000 16 H 1.080346 3.719545 5.562579 1.801345 2.083264 17 S 4.191535 4.214967 4.102151 4.828568 4.394860 18 O 3.770160 3.244320 3.500681 4.117408 4.832711 19 O 4.533203 5.255204 5.388459 5.302827 3.999093 16 17 18 19 16 H 0.000000 17 S 4.626483 0.000000 18 O 4.433812 1.410946 0.000000 19 O 4.643197 1.410207 2.617800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296783 0.9414459 0.8320738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8144124666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000396 0.000136 0.000266 Rot= 1.000000 -0.000062 0.000014 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889348566295E-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=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577035 0.000171670 0.000402757 2 6 -0.000796262 0.000205952 0.000591385 3 6 -0.000625144 0.000170628 0.000444131 4 6 -0.000732318 0.000196783 0.000489727 5 6 -0.001260779 0.000300139 0.000918016 6 6 -0.000849259 0.000204298 0.000613913 7 1 -0.000002404 0.000005019 -0.000006798 8 1 -0.000034609 0.000011013 0.000020220 9 1 -0.000074667 0.000018803 0.000055385 10 6 -0.000171351 0.000093898 0.000059128 11 6 -0.000053640 0.000079861 0.000049260 12 1 -0.000149565 0.000024403 0.000132422 13 1 -0.000078858 0.000017714 0.000059372 14 1 -0.000005047 0.000004750 0.000003094 15 1 0.000008174 0.000005356 -0.000010181 16 1 0.000047419 0.000012929 -0.000030106 17 16 0.002193449 -0.000750535 -0.002094779 18 8 0.002483362 -0.000395229 -0.001833996 19 8 0.000678536 -0.000377454 0.000137049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483362 RMS 0.000686135 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474777 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40660 # 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 0.135012 1.293355 1.661093 2 6 0 -0.041658 -0.042427 1.714173 3 6 0 -0.950398 -0.751415 0.795064 4 6 0 -1.615097 0.060319 -0.259185 5 6 0 -1.345010 1.509997 -0.261996 6 6 0 -0.536357 2.093336 0.644676 7 1 0 -0.674962 -2.671218 1.695108 8 1 0 0.783031 1.817482 2.362381 9 1 0 0.455883 -0.654621 2.467503 10 6 0 -1.158164 -2.071157 0.937596 11 6 0 -2.426680 -0.476580 -1.185306 12 1 0 -1.828300 2.090190 -1.049262 13 1 0 -0.342359 3.164181 0.638787 14 1 0 -2.908872 0.103373 -1.958781 15 1 0 -1.816798 -2.646269 0.302543 16 1 0 -2.660680 -1.529823 -1.240596 17 16 0 1.720731 -0.184710 -0.591474 18 8 0 1.145636 0.755732 -1.471390 19 8 0 1.937115 -1.577887 -0.584612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471681 1.474189 0.000000 4 C 2.875887 2.525947 1.487340 0.000000 5 C 2.436323 2.830899 2.527268 1.474626 0.000000 6 C 1.457330 2.439269 2.878656 2.472611 1.347686 7 H 4.046610 2.704067 2.138126 3.487751 4.664952 8 H 1.089240 2.135309 3.472822 3.963742 3.392707 9 H 2.132572 1.090796 2.187247 3.497846 3.921601 10 C 3.676370 2.442418 1.343578 2.486818 3.781349 11 C 4.218640 3.779391 2.485319 1.343364 2.443154 12 H 3.440286 3.921316 3.499568 2.188619 1.090863 13 H 2.184715 3.395468 3.965606 3.472776 2.133786 14 H 4.876964 4.661841 3.485678 2.136430 2.702468 15 H 4.601723 3.453088 2.140957 2.771614 4.220881 16 H 4.919962 4.219275 2.770360 2.141252 3.453861 17 S 3.126218 2.905558 3.062445 3.361280 3.518431 18 O 3.335093 3.492067 3.435355 3.094299 2.869646 19 O 4.066300 3.399646 3.305192 3.925281 4.517904 6 7 8 9 10 6 C 0.000000 7 H 4.880942 0.000000 8 H 2.183436 4.766489 0.000000 9 H 3.443618 2.437636 2.495870 0.000000 10 C 4.220836 1.080454 4.573813 2.636730 0.000000 11 C 3.677856 4.022653 5.305756 4.656596 2.942537 12 H 2.130388 5.615404 4.304966 5.011898 4.659775 13 H 1.088291 5.939555 2.459853 4.308670 5.306938 14 H 4.045586 5.102903 5.936393 5.611428 4.022755 15 H 4.921427 1.801013 5.561216 3.717364 1.080668 16 H 4.603725 3.723468 6.003752 4.922291 2.700947 17 S 3.436860 4.141318 3.689623 3.343351 3.766268 18 O 3.015961 5.008519 3.994571 4.240252 4.370585 19 O 4.594246 3.635305 4.641682 3.515946 3.484421 11 12 13 14 15 11 C 0.000000 12 H 2.639105 0.000000 13 H 4.574588 2.492186 0.000000 14 H 1.080333 2.437684 4.764755 0.000000 15 H 2.700593 4.925602 6.004029 3.723808 0.000000 16 H 1.080340 3.719403 5.562406 1.801311 2.083235 17 S 4.199862 4.240326 4.121280 4.835881 4.401437 18 O 3.789707 3.286832 3.530949 4.135475 4.847315 19 O 4.540531 5.277219 5.401843 5.310232 4.002543 16 17 18 19 16 H 0.000000 17 S 4.628979 0.000000 18 O 4.445792 1.410467 0.000000 19 O 4.644603 1.409897 2.618891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276181 0.9327048 0.8259974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3297547918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000425 0.000144 0.000288 Rot= 1.000000 -0.000060 0.000012 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925982960092E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 -0.000575232 0.000165268 0.000400346 2 6 -0.000698188 0.000179552 0.000511393 3 6 -0.000556533 0.000152308 0.000390612 4 6 -0.000649532 0.000174539 0.000432277 5 6 -0.001115934 0.000259339 0.000808706 6 6 -0.000821322 0.000193926 0.000597196 7 1 -0.000006563 0.000005632 -0.000002187 8 1 -0.000038149 0.000011442 0.000023776 9 1 -0.000061673 0.000015670 0.000045432 10 6 -0.000194337 0.000092759 0.000085946 11 6 -0.000086405 0.000085765 0.000067881 12 1 -0.000129404 0.000020822 0.000113302 13 1 -0.000079135 0.000016940 0.000059688 14 1 -0.000008612 0.000005973 0.000005678 15 1 0.000001225 0.000005716 -0.000004636 16 1 0.000036675 0.000013073 -0.000023397 17 16 0.002071310 -0.000676470 -0.001932953 18 8 0.002285533 -0.000385773 -0.001683569 19 8 0.000626275 -0.000336482 0.000104510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285533 RMS 0.000632334 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185992 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71169 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128070 1.295167 1.666024 2 6 0 -0.049708 -0.040274 1.720025 3 6 0 -0.956761 -0.749486 0.799540 4 6 0 -1.622346 0.062416 -0.253974 5 6 0 -1.357776 1.512997 -0.252593 6 6 0 -0.546214 2.095627 0.651751 7 1 0 -0.676129 -2.670584 1.695178 8 1 0 0.777349 1.819200 2.366169 9 1 0 0.447769 -0.652469 2.473369 10 6 0 -1.160668 -2.070172 0.938798 11 6 0 -2.428067 -0.475560 -1.184590 12 1 0 -1.846708 2.094290 -1.035535 13 1 0 -0.353858 3.166814 0.647360 14 1 0 -2.910405 0.104390 -1.957966 15 1 0 -1.817250 -2.645753 0.302058 16 1 0 -2.656695 -1.529754 -1.243961 17 16 0 1.730004 -0.187655 -0.599916 18 8 0 1.165581 0.752487 -1.486345 19 8 0 1.942686 -1.581035 -0.583769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471489 1.474116 0.000000 4 C 2.875765 2.525947 1.487306 0.000000 5 C 2.436448 2.831063 2.527177 1.474511 0.000000 6 C 1.457444 2.439222 2.878377 2.472316 1.347564 7 H 4.046575 2.703988 2.138116 3.487665 4.664848 8 H 1.089209 2.135221 3.472694 3.963581 3.392703 9 H 2.132440 1.090776 2.187195 3.497833 3.921747 10 C 3.676304 2.442341 1.343571 2.486721 3.781185 11 C 4.218449 3.779266 2.485266 1.343373 2.443052 12 H 3.440460 3.921566 3.499509 2.188536 1.090850 13 H 2.184718 3.395370 3.965357 3.472572 2.133748 14 H 4.876842 4.661774 3.485638 2.136457 2.702430 15 H 4.601687 3.453021 2.140972 2.771523 4.220658 16 H 4.919666 4.219022 2.770287 2.141252 3.453743 17 S 3.146337 2.927665 3.081044 3.379418 3.542208 18 O 3.362790 3.519404 3.462011 3.125296 2.909957 19 O 4.077614 3.413363 3.318404 3.939436 4.536051 6 7 8 9 10 6 C 0.000000 7 H 4.880818 0.000000 8 H 2.183451 4.766653 0.000000 9 H 3.443592 2.437523 2.495848 0.000000 10 C 4.220643 1.080456 4.573894 2.636638 0.000000 11 C 3.677570 4.022496 5.305516 4.656435 2.942424 12 H 2.130310 5.615254 4.304990 5.012157 4.659547 13 H 1.088330 5.939444 2.459674 4.308577 5.306779 14 H 4.045374 5.102738 5.936181 5.611319 4.022629 15 H 4.921230 1.800988 5.561322 3.717269 1.080662 16 H 4.603395 3.723261 6.003431 4.921978 2.700848 17 S 3.458499 4.149924 3.705763 3.362330 3.777233 18 O 3.050528 5.023086 4.016274 4.262451 4.388639 19 O 4.608577 3.638531 4.649918 3.527478 3.491170 11 12 13 14 15 11 C 0.000000 12 H 2.639001 0.000000 13 H 4.574415 2.492197 0.000000 14 H 1.080326 2.437629 4.764672 0.000000 15 H 2.700547 4.925244 6.003889 3.723706 0.000000 16 H 1.080334 3.719304 5.562186 1.801278 2.083337 17 S 4.208834 4.264963 4.141333 4.843861 4.408947 18 O 3.809653 3.328295 3.562354 4.154049 4.862479 19 O 4.548245 5.298265 5.415890 5.318042 4.006923 16 17 18 19 16 H 0.000000 17 S 4.632403 0.000000 18 O 4.458382 1.410034 0.000000 19 O 4.646804 1.409610 2.619897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256462 0.9239296 0.8198587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8463244689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 0.000010 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959586174207E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-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 -0.000566854 0.000157656 0.000395054 2 6 -0.000617506 0.000157861 0.000447039 3 6 -0.000497724 0.000136552 0.000345584 4 6 -0.000576596 0.000155246 0.000382360 5 6 -0.000986486 0.000224420 0.000711747 6 6 -0.000785324 0.000182613 0.000574241 7 1 -0.000009929 0.000005932 0.000001481 8 1 -0.000040520 0.000011597 0.000026441 9 1 -0.000051588 0.000013264 0.000037617 10 6 -0.000210634 0.000090176 0.000105334 11 6 -0.000111198 0.000087834 0.000081545 12 1 -0.000111841 0.000017874 0.000096548 13 1 -0.000077773 0.000015795 0.000058741 14 1 -0.000011213 0.000006643 0.000007519 15 1 -0.000004017 0.000005886 -0.000000485 16 1 0.000027671 0.000012737 -0.000017768 17 16 0.001956964 -0.000609802 -0.001787244 18 8 0.002095273 -0.000373287 -0.001540495 19 8 0.000579296 -0.000298998 0.000074741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095273 RMS 0.000582891 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928128 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01678 # 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 0.120646 1.297047 1.671299 2 6 0 -0.057507 -0.038194 1.725639 3 6 0 -0.962986 -0.747622 0.803876 4 6 0 -1.629384 0.064436 -0.248959 5 6 0 -1.370056 1.515849 -0.243570 6 6 0 -0.556443 2.097954 0.659113 7 1 0 -0.677888 -2.669805 1.695735 8 1 0 0.770819 1.821034 2.370600 9 1 0 0.440292 -0.650454 2.478689 10 6 0 -1.163565 -2.069103 0.940315 11 6 0 -2.429824 -0.474431 -1.183617 12 1 0 -1.863952 2.098085 -1.022668 13 1 0 -0.366052 3.169533 0.656463 14 1 0 -2.912396 0.105561 -1.956807 15 1 0 -1.818384 -2.645082 0.302132 16 1 0 -2.653526 -1.529458 -1.246747 17 16 0 1.739555 -0.190546 -0.608425 18 8 0 1.185459 0.749089 -1.501256 19 8 0 1.948312 -1.584114 -0.583132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471305 1.474051 0.000000 4 C 2.875643 2.525939 1.487274 0.000000 5 C 2.436552 2.831187 2.527083 1.474409 0.000000 6 C 1.457539 2.439169 2.878113 2.472042 1.347460 7 H 4.046500 2.703912 2.138102 3.487586 4.664730 8 H 1.089179 2.135142 3.472564 3.963420 3.392693 9 H 2.132325 1.090756 2.187151 3.497812 3.921852 10 C 3.676207 2.442271 1.343562 2.486634 3.781019 11 C 4.218243 3.779148 2.485231 1.343379 2.442952 12 H 3.440603 3.921751 3.499436 2.188465 1.090838 13 H 2.184714 3.395270 3.965119 3.472380 2.133718 14 H 4.876693 4.661702 3.485612 2.136483 2.702390 15 H 4.601612 3.452959 2.140983 2.771445 4.220443 16 H 4.919364 4.218798 2.770243 2.141248 3.453629 17 S 3.167165 2.949661 3.099783 3.397643 3.565751 18 O 3.391045 3.546495 3.488494 3.156000 2.949635 19 O 4.089487 3.426893 3.331540 3.953390 4.553750 6 7 8 9 10 6 C 0.000000 7 H 4.880661 0.000000 8 H 2.183460 4.766742 0.000000 9 H 3.443556 2.437442 2.495834 0.000000 10 C 4.220430 1.080456 4.573918 2.636573 0.000000 11 C 3.677278 4.022389 5.305256 4.656290 2.942359 12 H 2.130251 5.615091 4.305002 5.012336 4.659324 13 H 1.088365 5.939293 2.459511 4.308480 5.306591 14 H 4.045143 5.102622 5.935939 5.611212 4.022548 15 H 4.921008 1.800964 5.561360 3.717198 1.080656 16 H 4.603061 3.723135 6.003093 4.921710 2.700822 17 S 3.480731 4.159316 3.722834 3.380809 3.788888 18 O 3.085587 5.038020 4.038844 4.284152 4.406970 19 O 4.623266 3.642648 4.658975 3.538445 3.498554 11 12 13 14 15 11 C 0.000000 12 H 2.638931 0.000000 13 H 4.574224 2.492225 0.000000 14 H 1.080319 2.437622 4.764554 0.000000 15 H 2.700562 4.924917 6.003713 3.723668 0.000000 16 H 1.080328 3.719235 5.561947 1.801246 2.083532 17 S 4.218431 4.288904 4.162169 4.852470 4.417328 18 O 3.829904 3.368641 3.594647 4.173017 4.878081 19 O 4.556320 5.318377 5.430473 5.326206 4.012149 16 17 18 19 16 H 0.000000 17 S 4.636733 0.000000 18 O 4.471504 1.409640 0.000000 19 O 4.649761 1.409344 2.620826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237522 0.9151351 0.8136681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3645295099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000477 0.000153 0.000326 Rot= 1.000000 -0.000055 0.000010 -0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990422050023E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 -0.000553063 0.000148967 0.000387118 2 6 -0.000552292 0.000140173 0.000396365 3 6 -0.000447929 0.000122894 0.000308287 4 6 -0.000512876 0.000138459 0.000339325 5 6 -0.000871105 0.000194652 0.000626231 6 6 -0.000743061 0.000170446 0.000546084 7 1 -0.000012522 0.000006002 0.000004310 8 1 -0.000041888 0.000011491 0.000028295 9 1 -0.000044043 0.000011462 0.000031725 10 6 -0.000220667 0.000086521 0.000118373 11 6 -0.000128696 0.000087171 0.000090948 12 1 -0.000096572 0.000015441 0.000082029 13 1 -0.000075038 0.000014411 0.000056721 14 1 -0.000012909 0.000006907 0.000008705 15 1 -0.000007719 0.000005899 0.000002466 16 1 0.000020249 0.000012103 -0.000013104 17 16 0.001849673 -0.000549887 -0.001655573 18 8 0.001913462 -0.000358323 -0.001405885 19 8 0.000536996 -0.000264790 0.000047581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913462 RMS 0.000537420 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32188 # 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 0.112781 1.298982 1.676903 2 6 0 -0.065154 -0.036172 1.731107 3 6 0 -0.969117 -0.745813 0.808113 4 6 0 -1.636230 0.066386 -0.244117 5 6 0 -1.381857 1.518563 -0.234918 6 6 0 -0.566942 2.100297 0.666696 7 1 0 -0.680204 -2.668906 1.696738 8 1 0 0.763510 1.822972 2.375642 9 1 0 0.433244 -0.648544 2.483640 10 6 0 -1.166821 -2.067967 0.942112 11 6 0 -2.431914 -0.473217 -1.182412 12 1 0 -1.880082 2.101600 -1.010638 13 1 0 -0.378753 3.172301 0.665962 14 1 0 -2.914773 0.106847 -1.955360 15 1 0 -1.820090 -2.644288 0.302663 16 1 0 -2.651113 -1.528971 -1.248988 17 16 0 1.749391 -0.193380 -0.617015 18 8 0 1.205193 0.745554 -1.516080 19 8 0 1.954003 -1.587117 -0.582718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471131 1.473994 0.000000 4 C 2.875526 2.525927 1.487245 0.000000 5 C 2.436641 2.831283 2.526988 1.474316 0.000000 6 C 1.457618 2.439112 2.877862 2.471791 1.347370 7 H 4.046400 2.703841 2.138086 3.487511 4.664602 8 H 1.089151 2.135071 3.472434 3.963267 3.392681 9 H 2.132224 1.090736 2.187114 3.497786 3.921926 10 C 3.676091 2.442207 1.343553 2.486554 3.780852 11 C 4.218038 3.779042 2.485211 1.343385 2.442858 12 H 3.440723 3.921887 3.499353 2.188404 1.090826 13 H 2.184704 3.395170 3.964891 3.472204 2.133694 14 H 4.876537 4.661633 3.485598 2.136507 2.702350 15 H 4.601511 3.452901 2.140991 2.771377 4.220234 16 H 4.919072 4.218602 2.770219 2.141242 3.453522 17 S 3.188683 2.971694 3.118727 3.415986 3.589075 18 O 3.419765 3.573388 3.514779 3.186352 2.988603 19 O 4.101896 3.440379 3.344672 3.967177 4.571015 6 7 8 9 10 6 C 0.000000 7 H 4.880484 0.000000 8 H 2.183463 4.766780 0.000000 9 H 3.443514 2.437385 2.495823 0.000000 10 C 4.220206 1.080456 4.573904 2.636528 0.000000 11 C 3.676995 4.022319 5.304994 4.656158 2.942328 12 H 2.130207 5.614919 4.305009 5.012459 4.659105 13 H 1.088397 5.939114 2.459362 4.308381 5.306385 14 H 4.044914 5.102541 5.935691 5.611110 4.022499 15 H 4.920771 1.800942 5.561353 3.717145 1.080648 16 H 4.602739 3.723069 6.002759 4.921476 2.700844 17 S 3.503465 4.169487 3.740806 3.399041 3.801217 18 O 3.120946 5.053263 4.062193 4.305482 4.425501 19 O 4.638235 3.647634 4.668819 3.549109 3.506546 11 12 13 14 15 11 C 0.000000 12 H 2.638884 0.000000 13 H 4.574031 2.492263 0.000000 14 H 1.080313 2.437648 4.764424 0.000000 15 H 2.700616 4.924613 6.003512 3.723673 0.000000 16 H 1.080323 3.719186 5.561710 1.801215 2.083784 17 S 4.228628 4.312185 4.183639 4.861659 4.426506 18 O 3.850361 3.407822 3.627574 4.192258 4.893996 19 O 4.564721 5.337598 5.445458 5.334664 4.018120 16 17 18 19 16 H 0.000000 17 S 4.641942 0.000000 18 O 4.485075 1.409279 0.000000 19 O 4.653428 1.409095 2.621686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219257 0.9063339 0.8074356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8846460227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000498 0.000156 0.000342 Rot= 1.000000 -0.000052 0.000009 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101872695739E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535140 0.000139522 0.000377004 2 6 -0.000500441 0.000125726 0.000357316 3 6 -0.000406125 0.000110951 0.000277809 4 6 -0.000457491 0.000123761 0.000302440 5 6 -0.000768441 0.000169316 0.000551084 6 6 -0.000696331 0.000157663 0.000514036 7 1 -0.000014423 0.000005908 0.000006428 8 1 -0.000042434 0.000011164 0.000029447 9 1 -0.000038631 0.000010124 0.000027518 10 6 -0.000225174 0.000082082 0.000126172 11 6 -0.000139829 0.000084651 0.000096827 12 1 -0.000083287 0.000013426 0.000069534 13 1 -0.000071230 0.000012922 0.000053855 14 1 -0.000013816 0.000006897 0.000009347 15 1 -0.000010088 0.000005786 0.000004412 16 1 0.000014218 0.000011292 -0.000009276 17 16 0.001748706 -0.000496112 -0.001536216 18 8 0.001741147 -0.000341511 -0.001280657 19 8 0.000498814 -0.000233568 0.000022922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748706 RMS 0.000495619 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62699 # 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 0.104517 1.300963 1.682823 2 6 0 -0.072752 -0.034192 1.736523 3 6 0 -0.975199 -0.744050 0.812297 4 6 0 -1.642907 0.068274 -0.239422 5 6 0 -1.393186 1.521147 -0.226626 6 6 0 -0.577613 2.102641 0.674432 7 1 0 -0.683037 -2.667912 1.698147 8 1 0 0.755489 1.824996 2.381260 9 1 0 0.426411 -0.646706 2.488404 10 6 0 -1.170396 -2.066781 0.944154 11 6 0 -2.434296 -0.471938 -1.180998 12 1 0 -1.895142 2.104857 -0.999413 13 1 0 -0.391770 3.175082 0.675724 14 1 0 -2.917456 0.108213 -1.953683 15 1 0 -1.822252 -2.643403 0.303549 16 1 0 -2.649398 -1.528326 -1.250721 17 16 0 1.759517 -0.196153 -0.625704 18 8 0 1.224714 0.741896 -1.530789 19 8 0 1.959771 -1.590041 -0.582543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470967 1.473942 0.000000 4 C 2.875419 2.525914 1.487217 0.000000 5 C 2.436718 2.831357 2.526893 1.474233 0.000000 6 C 1.457684 2.439052 2.877625 2.471563 1.347294 7 H 4.046287 2.703775 2.138068 3.487440 4.664470 8 H 1.089123 2.135005 3.472308 3.963123 3.392668 9 H 2.132132 1.090716 2.187081 3.497757 3.921977 10 C 3.675967 2.442149 1.343543 2.486480 3.780687 11 C 4.217846 3.778948 2.485203 1.343389 2.442770 12 H 3.440825 3.921988 3.499265 2.188351 1.090815 13 H 2.184691 3.395071 3.964674 3.472044 2.133675 14 H 4.876387 4.661570 3.485592 2.136530 2.702315 15 H 4.601397 3.452847 2.140997 2.771313 4.220031 16 H 4.918801 4.218432 2.770212 2.141235 3.453422 17 S 3.210869 2.993920 3.137947 3.434475 3.612190 18 O 3.448870 3.600147 3.540863 3.216309 3.026792 19 O 4.114821 3.453965 3.357875 3.980832 4.587863 6 7 8 9 10 6 C 0.000000 7 H 4.880295 0.000000 8 H 2.183463 4.766783 0.000000 9 H 3.443467 2.437346 2.495813 0.000000 10 C 4.219979 1.080454 4.573864 2.636497 0.000000 11 C 3.676731 4.022274 5.304745 4.656039 2.942319 12 H 2.130175 5.614744 4.305011 5.012542 4.658893 13 H 1.088426 5.938919 2.459226 4.308282 5.306171 14 H 4.044699 5.102485 5.935452 5.611014 4.022471 15 H 4.920530 1.800920 5.561315 3.717106 1.080641 16 H 4.602437 3.723043 6.002442 4.921271 2.700899 17 S 3.526611 4.180424 3.759647 3.417285 3.814196 18 O 3.156424 5.068761 4.086246 4.326594 4.444161 19 O 4.653407 3.653462 4.679412 3.559745 3.515114 11 12 13 14 15 11 C 0.000000 12 H 2.638851 0.000000 13 H 4.573848 2.492306 0.000000 14 H 1.080305 2.437693 4.764300 0.000000 15 H 2.700693 4.924328 6.003296 3.723702 0.000000 16 H 1.080318 3.719151 5.561486 1.801186 2.084064 17 S 4.239395 4.334840 4.205589 4.871369 4.436396 18 O 3.870930 3.445798 3.660889 4.211646 4.910097 19 O 4.573415 5.355969 5.460712 5.343354 4.024727 16 17 18 19 16 H 0.000000 17 S 4.647995 0.000000 18 O 4.499010 1.408946 0.000000 19 O 4.657757 1.408860 2.622482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201560 0.8975363 0.8011704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4068425642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 0.000010 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104471647491E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514381 0.000129706 0.000365344 2 6 -0.000459787 0.000113790 0.000327876 3 6 -0.000371174 0.000100419 0.000253139 4 6 -0.000409409 0.000110812 0.000270940 5 6 -0.000677106 0.000147692 0.000485123 6 6 -0.000646888 0.000144595 0.000479482 7 1 -0.000015720 0.000005696 0.000007952 8 1 -0.000042344 0.000010667 0.000030038 9 1 -0.000034943 0.000009115 0.000024734 10 6 -0.000225079 0.000077107 0.000129803 11 6 -0.000145693 0.000080942 0.000099939 12 1 -0.000071710 0.000011752 0.000058823 13 1 -0.000066640 0.000011446 0.000050376 14 1 -0.000014071 0.000006705 0.000009554 15 1 -0.000011362 0.000005568 0.000005548 16 1 0.000009371 0.000010391 -0.000006156 17 16 0.001653374 -0.000447817 -0.001427743 18 8 0.001579324 -0.000323450 -0.001165486 19 8 0.000464240 -0.000205136 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653374 RMS 0.000457247 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93210 # 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 0.095886 1.302976 1.689048 2 6 0 -0.080404 -0.032241 1.741983 3 6 0 -0.981280 -0.742323 0.816471 4 6 0 -1.649435 0.070107 -0.234844 5 6 0 -1.404045 1.523608 -0.218685 6 6 0 -0.588361 2.104965 0.682260 7 1 0 -0.686345 -2.666845 1.699921 8 1 0 0.746813 1.827087 2.387427 9 1 0 0.419580 -0.644908 2.493162 10 6 0 -1.174249 -2.065561 0.946407 11 6 0 -2.436930 -0.470611 -1.179397 12 1 0 -1.909169 2.107879 -0.988966 13 1 0 -0.404923 3.177842 0.685618 14 1 0 -2.920365 0.109633 -1.951828 15 1 0 -1.824754 -2.642458 0.304691 16 1 0 -2.648322 -1.527550 -1.251978 17 16 0 1.769934 -0.198863 -0.634505 18 8 0 1.243963 0.738131 -1.545364 19 8 0 1.965623 -1.592879 -0.582621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470815 1.473895 0.000000 4 C 2.875322 2.525902 1.487192 0.000000 5 C 2.436785 2.831416 2.526801 1.474158 0.000000 6 C 1.457739 2.438992 2.877403 2.471357 1.347227 7 H 4.046168 2.703714 2.138049 3.487372 4.664337 8 H 1.089097 2.134945 3.472186 3.962990 3.392656 9 H 2.132048 1.090695 2.187051 3.497727 3.922013 10 C 3.675840 2.442095 1.343532 2.486410 3.780527 11 C 4.217671 3.778868 2.485203 1.343393 2.442688 12 H 3.440912 3.922063 3.499176 2.188304 1.090804 13 H 2.184675 3.394975 3.964468 3.471898 2.133659 14 H 4.876251 4.661518 3.485594 2.136553 2.702283 15 H 4.601278 3.452796 2.141000 2.771254 4.219838 16 H 4.918556 4.218288 2.770215 2.141225 3.453330 17 S 3.233707 3.016489 3.157509 3.453138 3.635101 18 O 3.478298 3.626854 3.566752 3.245839 3.064148 19 O 4.128241 3.467794 3.371223 3.994386 4.604303 6 7 8 9 10 6 C 0.000000 7 H 4.880103 0.000000 8 H 2.183460 4.766763 0.000000 9 H 3.443416 2.437320 2.495801 0.000000 10 C 4.219755 1.080451 4.573809 2.636474 0.000000 11 C 3.676489 4.022246 5.304514 4.655934 2.942324 12 H 2.130150 5.614570 4.305010 5.012597 4.658688 13 H 1.088451 5.938718 2.459103 4.308183 5.305954 14 H 4.044505 5.102445 5.935232 5.610927 4.022457 15 H 4.920290 1.800899 5.561258 3.717075 1.080633 16 H 4.602161 3.723043 6.002150 4.921093 2.700971 17 S 3.550078 4.192110 3.779329 3.435799 3.827801 18 O 3.191858 5.084469 4.110940 4.347655 4.462887 19 O 4.668705 3.660100 4.690720 3.570622 3.524224 11 12 13 14 15 11 C 0.000000 12 H 2.638826 0.000000 13 H 4.573679 2.492350 0.000000 14 H 1.080297 2.437746 4.764187 0.000000 15 H 2.700777 4.924061 6.003076 3.723741 0.000000 16 H 1.080313 3.719122 5.561280 1.801158 2.084347 17 S 4.250701 4.356891 4.227868 4.881538 4.446912 18 O 3.891525 3.482532 3.694361 4.231058 4.926267 19 O 4.582368 5.373522 5.476103 5.352210 4.031860 16 17 18 19 16 H 0.000000 17 S 4.654855 0.000000 18 O 4.513233 1.408640 0.000000 19 O 4.662703 1.408640 2.623218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184324 0.8887518 0.7948819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9312222820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000531 0.000157 0.000370 Rot= 1.000000 -0.000047 0.000011 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859061964E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 -0.000491977 0.000119880 0.000352813 2 6 -0.000428252 0.000103734 0.000306139 3 6 -0.000341903 0.000091053 0.000233281 4 6 -0.000367572 0.000099334 0.000244043 5 6 -0.000595733 0.000129147 0.000427171 6 6 -0.000596338 0.000131569 0.000443762 7 1 -0.000016526 0.000005404 0.000009003 8 1 -0.000041803 0.000010059 0.000030207 9 1 -0.000032589 0.000008321 0.000023099 10 6 -0.000221354 0.000071782 0.000130249 11 6 -0.000147404 0.000076530 0.000100981 12 1 -0.000061578 0.000010351 0.000049644 13 1 -0.000061550 0.000010072 0.000046514 14 1 -0.000013821 0.000006404 0.000009438 15 1 -0.000011769 0.000005279 0.000006062 16 1 0.000005502 0.000009455 -0.000003618 17 16 0.001563006 -0.000404385 -0.001329015 18 8 0.001428816 -0.000304702 -0.001060699 19 8 0.000432845 -0.000179287 -0.000019073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563006 RMS 0.000422102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23721 # 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 0.086917 1.305010 1.695572 2 6 0 -0.088206 -0.030308 1.747575 3 6 0 -0.987400 -0.740627 0.820679 4 6 0 -1.655833 0.071889 -0.230361 5 6 0 -1.414432 1.525952 -0.211088 6 6 0 -0.599096 2.107255 0.690122 7 1 0 -0.690086 -2.665725 1.702026 8 1 0 0.737530 1.829231 2.394121 9 1 0 0.412550 -0.643123 2.498088 10 6 0 -1.178342 -2.064322 0.948842 11 6 0 -2.439777 -0.469249 -1.177627 12 1 0 -1.922184 2.110682 -0.979275 13 1 0 -0.418043 3.180551 0.695528 14 1 0 -2.923423 0.111086 -1.949846 15 1 0 -1.827481 -2.641483 0.305994 16 1 0 -2.647837 -1.526666 -1.252785 17 16 0 1.780639 -0.201505 -0.643431 18 8 0 1.262891 0.734271 -1.559797 19 8 0 1.971567 -1.595625 -0.582966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470673 1.473852 0.000000 4 C 2.875236 2.525892 1.487169 0.000000 5 C 2.436845 2.831463 2.526713 1.474091 0.000000 6 C 1.457785 2.438932 2.877196 2.471173 1.347169 7 H 4.046049 2.703656 2.138029 3.487308 4.664208 8 H 1.089071 2.134888 3.472070 3.962870 3.392644 9 H 2.131969 1.090673 2.187022 3.497697 3.922038 10 C 3.675715 2.442045 1.343522 2.486345 3.780376 11 C 4.217517 3.778805 2.485211 1.343396 2.442613 12 H 3.440988 3.922120 3.499088 2.188262 1.090795 13 H 2.184657 3.394880 3.964274 3.471768 2.133645 14 H 4.876133 4.661478 3.485600 2.136575 2.702255 15 H 4.601158 3.452748 2.141002 2.771196 4.219656 16 H 4.918341 4.218170 2.770228 2.141215 3.453244 17 S 3.257179 3.039540 3.177469 3.471990 3.657801 18 O 3.508003 3.653595 3.592464 3.274920 3.100618 19 O 4.142140 3.481998 3.384779 4.007863 4.620339 6 7 8 9 10 6 C 0.000000 7 H 4.879914 0.000000 8 H 2.183455 4.766729 0.000000 9 H 3.443362 2.437302 2.495787 0.000000 10 C 4.219539 1.080447 4.573745 2.636457 0.000000 11 C 3.676271 4.022229 5.304307 4.655844 2.942336 12 H 2.130132 5.614401 4.305008 5.012632 4.658496 13 H 1.088473 5.938517 2.458991 4.308084 5.305743 14 H 4.044332 5.102415 5.935036 5.610852 4.022449 15 H 4.920060 1.800877 5.561190 3.717049 1.080625 16 H 4.601913 3.723057 6.001889 4.920941 2.701046 17 S 3.573776 4.204525 3.799827 3.454827 3.842003 18 O 3.227106 5.100351 4.136232 4.368835 4.481630 19 O 4.684056 3.667520 4.702715 3.581995 3.533842 11 12 13 14 15 11 C 0.000000 12 H 2.638805 0.000000 13 H 4.573528 2.492393 0.000000 14 H 1.080289 2.437801 4.764090 0.000000 15 H 2.700859 4.923815 6.002860 3.723780 0.000000 16 H 1.080309 3.719096 5.561096 1.801130 2.084609 17 S 4.262507 4.378344 4.250332 4.892100 4.457963 18 O 3.912067 3.517984 3.727776 4.250379 4.942397 19 O 4.591547 5.390275 5.491507 5.361171 4.039410 16 17 18 19 16 H 0.000000 17 S 4.662485 0.000000 18 O 4.527679 1.408356 0.000000 19 O 4.668223 1.408432 2.623897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167439 0.8799895 0.7885793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4578696145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 0.000013 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109053723747E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 -0.000468967 0.000110349 0.000340005 2 6 -0.000403915 0.000095052 0.000290390 3 6 -0.000317215 0.000082653 0.000217291 4 6 -0.000330952 0.000089075 0.000221012 5 6 -0.000523029 0.000113156 0.000376130 6 6 -0.000546050 0.000118871 0.000408056 7 1 -0.000016957 0.000005060 0.000009688 8 1 -0.000040971 0.000009387 0.000030079 9 1 -0.000031233 0.000007663 0.000022348 10 6 -0.000214929 0.000066286 0.000128386 11 6 -0.000146014 0.000071768 0.000100559 12 1 -0.000052668 0.000009168 0.000041761 13 1 -0.000056212 0.000008851 0.000042480 14 1 -0.000013201 0.000006041 0.000009093 15 1 -0.000011517 0.000004945 0.000006116 16 1 0.000002407 0.000008519 -0.000001540 17 16 0.001476973 -0.000365270 -0.001239125 18 8 0.001290184 -0.000285751 -0.000966286 19 8 0.000404266 -0.000155823 -0.000036444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476973 RMS 0.000389998 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124687 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54231 # 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 0.077632 1.307055 1.702391 2 6 0 -0.096246 -0.028384 1.753384 3 6 0 -0.993594 -0.738958 0.824957 4 6 0 -1.662109 0.073623 -0.225949 5 6 0 -1.424334 1.528181 -0.203831 6 6 0 -0.609737 2.109493 0.697966 7 1 0 -0.694223 -2.664572 1.704434 8 1 0 0.727672 1.831410 2.401333 9 1 0 0.405141 -0.641327 2.503338 10 6 0 -1.182635 -2.063078 0.951430 11 6 0 -2.442802 -0.467866 -1.175702 12 1 0 -1.934190 2.113278 -0.970331 13 1 0 -0.430980 3.183183 0.705346 14 1 0 -2.926560 0.112552 -1.947777 15 1 0 -1.830327 -2.640505 0.307376 16 1 0 -2.647901 -1.525690 -1.253163 17 16 0 1.791622 -0.204074 -0.652490 18 8 0 1.281455 0.730331 -1.574090 19 8 0 1.977608 -1.598272 -0.583586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470543 1.473813 0.000000 4 C 2.875161 2.525885 1.487147 0.000000 5 C 2.436900 2.831502 2.526631 1.474030 0.000000 6 C 1.457825 2.438873 2.877004 2.471007 1.347119 7 H 4.045934 2.703601 2.138010 3.487247 4.664087 8 H 1.089046 2.134833 3.471961 3.962762 3.392633 9 H 2.131893 1.090651 2.186996 3.497669 3.922054 10 C 3.675597 2.441997 1.343512 2.486285 3.780237 11 C 4.217387 3.778759 2.485223 1.343399 2.442543 12 H 3.441055 3.922164 3.499004 2.188224 1.090786 13 H 2.184638 3.394789 3.964093 3.471650 2.133632 14 H 4.876037 4.661452 3.485611 2.136596 2.702228 15 H 4.601044 3.452702 2.141003 2.771141 4.219491 16 H 4.918157 4.218079 2.770246 2.141204 3.453164 17 S 3.281271 3.063191 3.197871 3.491033 3.680268 18 O 3.537956 3.680461 3.618023 3.303532 3.136156 19 O 4.156504 3.496691 3.398596 4.021279 4.635961 6 7 8 9 10 6 C 0.000000 7 H 4.879735 0.000000 8 H 2.183450 4.766687 0.000000 9 H 3.443306 2.437287 2.495769 0.000000 10 C 4.219338 1.080442 4.573678 2.636442 0.000000 11 C 3.676077 4.022217 5.304127 4.655771 2.942349 12 H 2.130118 5.614243 4.305005 5.012653 4.658321 13 H 1.088493 5.938326 2.458890 4.307987 5.305544 14 H 4.044181 5.102391 5.934867 5.610792 4.022443 15 H 4.919846 1.800856 5.561119 3.717025 1.080617 16 H 4.601693 3.723075 6.001663 4.920819 2.701115 17 S 3.597618 4.217650 3.821129 3.474589 3.856768 18 O 3.262045 5.116385 4.162096 4.390306 4.500348 19 O 4.699389 3.675693 4.715379 3.594091 3.543932 11 12 13 14 15 11 C 0.000000 12 H 2.638782 0.000000 13 H 4.573393 2.492434 0.000000 14 H 1.080281 2.437848 4.764006 0.000000 15 H 2.700927 4.923594 6.002657 3.723811 0.000000 16 H 1.080304 3.719068 5.560933 1.801104 2.084831 17 S 4.274773 4.399183 4.272843 4.902984 4.469458 18 O 3.932491 3.552104 3.760950 4.269506 4.958391 19 O 4.600918 5.406231 5.506810 5.370177 4.047276 16 17 18 19 16 H 0.000000 17 S 4.670850 0.000000 18 O 4.542298 1.408094 0.000000 19 O 4.674285 1.408235 2.624522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150800 0.8712591 0.7822727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9868936214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000553 0.000155 0.000391 Rot= 1.000000 -0.000041 0.000016 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111073358186E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446214 0.000101328 0.000327451 2 6 -0.000385060 0.000087366 0.000279087 3 6 -0.000296095 0.000075062 0.000204310 4 6 -0.000298644 0.000079848 0.000201190 5 6 -0.000457869 0.000099275 0.000331039 6 6 -0.000497122 0.000106716 0.000373312 7 1 -0.000017103 0.000004688 0.000010096 8 1 -0.000039986 0.000008692 0.000029758 9 1 -0.000030599 0.000007088 0.000022228 10 6 -0.000206646 0.000060773 0.000124948 11 6 -0.000142450 0.000066890 0.000099172 12 1 -0.000044773 0.000008154 0.000034966 13 1 -0.000050821 0.000007799 0.000038434 14 1 -0.000012336 0.000005650 0.000008613 15 1 -0.000010792 0.000004600 0.000005872 16 1 -0.000000074 0.000007604 0.000000168 17 16 0.001394674 -0.000329969 -0.001157225 18 8 0.001163706 -0.000267020 -0.000881963 19 8 0.000378204 -0.000134545 -0.000051457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394674 RMS 0.000360743 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84742 # 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 0.068045 1.309099 1.709510 2 6 0 -0.104597 -0.026464 1.759480 3 6 0 -0.999887 -0.737316 0.829338 4 6 0 -1.668268 0.075309 -0.221594 5 6 0 -1.433731 1.530296 -0.196917 6 6 0 -0.620213 2.111669 0.705749 7 1 0 -0.698724 -2.663401 1.707121 8 1 0 0.717259 1.833613 2.409063 9 1 0 0.397196 -0.639503 2.509050 10 6 0 -1.187094 -2.061844 0.954151 11 6 0 -2.445974 -0.466470 -1.173634 12 1 0 -1.945171 2.115677 -0.962131 13 1 0 -0.443600 3.185717 0.714981 14 1 0 -2.929712 0.114018 -1.945656 15 1 0 -1.833199 -2.639548 0.308765 16 1 0 -2.648485 -1.524638 -1.253122 17 16 0 1.802861 -0.206564 -0.661690 18 8 0 1.299627 0.726326 -1.588252 19 8 0 1.983748 -1.600810 -0.584487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470424 1.473777 0.000000 4 C 2.875097 2.525882 1.487128 0.000000 5 C 2.436949 2.831534 2.526556 1.473976 0.000000 6 C 1.457859 2.438815 2.876828 2.470859 1.347075 7 H 4.045825 2.703548 2.137992 3.487190 4.663979 8 H 1.089022 2.134781 3.471858 3.962667 3.392623 9 H 2.131820 1.090628 2.186971 3.497644 3.922063 10 C 3.675487 2.441952 1.343503 2.486228 3.780114 11 C 4.217281 3.778731 2.485241 1.343403 2.442476 12 H 3.441115 3.922199 3.498927 2.188189 1.090777 13 H 2.184619 3.394702 3.963927 3.471544 2.133620 14 H 4.875962 4.661442 3.485625 2.136616 2.702202 15 H 4.600938 3.452658 2.141003 2.771088 4.219347 16 H 4.918007 4.218017 2.770269 2.141193 3.453089 17 S 3.305966 3.087538 3.218736 3.510253 3.702462 18 O 3.568144 3.707539 3.643453 3.331663 3.170714 19 O 4.171320 3.511970 3.412712 4.034636 4.651150 6 7 8 9 10 6 C 0.000000 7 H 4.879570 0.000000 8 H 2.183443 4.766641 0.000000 9 H 3.443249 2.437272 2.495745 0.000000 10 C 4.219155 1.080436 4.573611 2.636425 0.000000 11 C 3.675906 4.022206 5.303975 4.655719 2.942357 12 H 2.130107 5.614101 4.305002 5.012664 4.658165 13 H 1.088511 5.938149 2.458799 4.307891 5.305363 14 H 4.044050 5.102367 5.934727 5.610750 4.022434 15 H 4.919653 1.800834 5.561048 3.717001 1.080609 16 H 4.601499 3.723089 6.001473 4.920729 2.701168 17 S 3.621516 4.231459 3.843225 3.495271 3.872058 18 O 3.296574 5.132557 4.188528 4.412228 4.519013 19 O 4.714639 3.684593 4.728700 3.607108 3.554462 11 12 13 14 15 11 C 0.000000 12 H 2.638754 0.000000 13 H 4.573274 2.492470 0.000000 14 H 1.080272 2.437884 4.763935 0.000000 15 H 2.700975 4.923401 6.002475 3.723826 0.000000 16 H 1.080300 3.719035 5.560790 1.801079 2.084995 17 S 4.287451 4.419368 4.295274 4.914121 4.481308 18 O 3.952746 3.584834 3.793722 4.288352 4.974171 19 O 4.610451 5.421374 5.521908 5.379174 4.055362 16 17 18 19 16 H 0.000000 17 S 4.679913 0.000000 18 O 4.557053 1.407851 0.000000 19 O 4.680861 1.408049 2.625095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134307 0.8625714 0.7759728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5184582284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000559 0.000152 0.000400 Rot= 1.000000 -0.000038 0.000019 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112934642823E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424293 0.000092935 0.000315458 2 6 -0.000370255 0.000080419 0.000270966 3 6 -0.000277706 0.000068159 0.000193626 4 6 -0.000269863 0.000071521 0.000183994 5 6 -0.000399253 0.000087153 0.000291067 6 6 -0.000450392 0.000095239 0.000340254 7 1 -0.000017052 0.000004307 0.000010297 8 1 -0.000038964 0.000008002 0.000029318 9 1 -0.000030461 0.000006575 0.000022506 10 6 -0.000197181 0.000055366 0.000120513 11 6 -0.000137476 0.000062056 0.000097202 12 1 -0.000037729 0.000007267 0.000029097 13 1 -0.000045549 0.000006914 0.000034517 14 1 -0.000011329 0.000005247 0.000008068 15 1 -0.000009735 0.000004275 0.000005452 16 1 -0.000002082 0.000006728 0.000001588 17 16 0.001315574 -0.000298023 -0.001082558 18 8 0.001049343 -0.000248849 -0.000807178 19 8 0.000354403 -0.000115290 -0.000064188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315574 RMS 0.000334133 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006561 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15253 # 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 0.058166 1.311136 1.716935 2 6 0 -0.113319 -0.024544 1.765923 3 6 0 -1.006298 -0.735700 0.833845 4 6 0 -1.674306 0.076946 -0.217283 5 6 0 -1.442595 1.532297 -0.190353 6 6 0 -0.630459 2.113768 0.713435 7 1 0 -0.703560 -2.662229 1.710070 8 1 0 0.706299 1.835828 2.417319 9 1 0 0.388583 -0.637640 2.515341 10 6 0 -1.191685 -2.060632 0.956983 11 6 0 -2.449267 -0.465071 -1.171429 12 1 0 -1.955098 2.117883 -0.954687 13 1 0 -0.455789 3.188134 0.724361 14 1 0 -2.932827 0.115473 -1.943509 15 1 0 -1.836013 -2.638632 0.310099 16 1 0 -2.649566 -1.523522 -1.252669 17 16 0 1.814328 -0.208969 -0.671030 18 8 0 1.317385 0.722268 -1.602297 19 8 0 1.989987 -1.603230 -0.585670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470317 1.473745 0.000000 4 C 2.875044 2.525883 1.487111 0.000000 5 C 2.436994 2.831562 2.526488 1.473927 0.000000 6 C 1.457887 2.438759 2.876668 2.470728 1.347036 7 H 4.045726 2.703495 2.137975 3.487136 4.663885 8 H 1.088998 2.134731 3.471762 3.962584 3.392614 9 H 2.131749 1.090605 2.186947 3.497625 3.922068 10 C 3.675387 2.441907 1.343495 2.486175 3.780010 11 C 4.217200 3.778724 2.485261 1.343407 2.442412 12 H 3.441168 3.922227 3.498857 2.188157 1.090769 13 H 2.184600 3.394619 3.963775 3.471450 2.133608 14 H 4.875910 4.661450 3.485642 2.136636 2.702173 15 H 4.600844 3.452616 2.141002 2.771037 4.219227 16 H 4.917890 4.217983 2.770295 2.141181 3.453017 17 S 3.331246 3.112648 3.240065 3.529618 3.724326 18 O 3.598569 3.734910 3.668782 3.359304 3.204251 19 O 4.186580 3.527908 3.427150 4.047931 4.665879 6 7 8 9 10 6 C 0.000000 7 H 4.879424 0.000000 8 H 2.183436 4.766594 0.000000 9 H 3.443190 2.437252 2.495715 0.000000 10 C 4.218994 1.080428 4.573547 2.636405 0.000000 11 C 3.675757 4.022192 5.303852 4.655690 2.942357 12 H 2.130098 5.613978 4.304999 5.012668 4.658033 13 H 1.088527 5.937993 2.458717 4.307797 5.305205 14 H 4.043938 5.102342 5.934617 5.610729 4.022419 15 H 4.919487 1.800812 5.560982 3.716973 1.080602 16 H 4.601331 3.723092 6.001323 4.920674 2.701197 17 S 3.645386 4.245925 3.866112 3.517025 3.887827 18 O 3.330613 5.148865 4.215538 4.434746 4.537608 19 O 4.729745 3.694197 4.742670 3.621205 3.565394 11 12 13 14 15 11 C 0.000000 12 H 2.638718 0.000000 13 H 4.573170 2.492502 0.000000 14 H 1.080263 2.437903 4.763874 0.000000 15 H 2.700995 4.923241 6.002319 3.723821 0.000000 16 H 1.080296 3.718994 5.560666 1.801055 2.085086 17 S 4.300492 4.438838 4.317506 4.925439 4.493425 18 O 3.972794 3.616115 3.825961 4.306847 4.989673 19 O 4.620119 5.435675 5.536712 5.388114 4.063587 16 17 18 19 16 H 0.000000 17 S 4.689638 0.000000 18 O 4.571928 1.407627 0.000000 19 O 4.687931 1.407873 2.625618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117870 0.8539384 0.7696913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0527984006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 0.000023 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653123163E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403597 0.000085229 0.000304192 2 6 -0.000358311 0.000074042 0.000264964 3 6 -0.000261375 0.000061848 0.000184656 4 6 -0.000243990 0.000063984 0.000168952 5 6 -0.000346381 0.000076522 0.000255554 6 6 -0.000406406 0.000084510 0.000309358 7 1 -0.000016872 0.000003932 0.000010349 8 1 -0.000037970 0.000007333 0.000028795 9 1 -0.000030654 0.000006123 0.000022985 10 6 -0.000187049 0.000050166 0.000115503 11 6 -0.000131673 0.000057368 0.000094911 12 1 -0.000031395 0.000006462 0.000024027 13 1 -0.000040506 0.000006164 0.000030819 14 1 -0.000010249 0.000004841 0.000007506 15 1 -0.000008454 0.000003997 0.000004956 16 1 -0.000003730 0.000005907 0.000002782 17 16 0.001239147 -0.000269016 -0.001014336 18 8 0.000946799 -0.000231515 -0.000741207 19 8 0.000332665 -0.000097898 -0.000074766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239147 RMS 0.000309941 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011081 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45763 # 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 0.048003 1.313155 1.724672 2 6 0 -0.122457 -0.022625 1.772760 3 6 0 -1.012833 -0.734112 0.838495 4 6 0 -1.680213 0.078533 -0.213010 5 6 0 -1.450895 1.534181 -0.184148 6 6 0 -0.640420 2.115783 0.720995 7 1 0 -0.708705 -2.661067 1.713264 8 1 0 0.694795 1.838046 2.426112 9 1 0 0.379201 -0.635729 2.522301 10 6 0 -1.196379 -2.059452 0.959911 11 6 0 -2.452657 -0.463676 -1.169093 12 1 0 -1.963934 2.119900 -0.948011 13 1 0 -0.467454 3.190422 0.733427 14 1 0 -2.935863 0.116905 -1.941354 15 1 0 -1.838697 -2.637776 0.311330 16 1 0 -2.651133 -1.522353 -1.251803 17 16 0 1.825984 -0.211284 -0.680509 18 8 0 1.334722 0.718173 -1.616247 19 8 0 1.996324 -1.605524 -0.587132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470220 1.473714 0.000000 4 C 2.875002 2.525890 1.487095 0.000000 5 C 2.437036 2.831586 2.526430 1.473883 0.000000 6 C 1.457911 2.438705 2.876526 2.470612 1.347002 7 H 4.045637 2.703442 2.137959 3.487086 4.663810 8 H 1.088976 2.134682 3.471674 3.962514 3.392607 9 H 2.131679 1.090582 2.186925 3.497611 3.922069 10 C 3.675300 2.441864 1.343487 2.486126 3.779927 11 C 4.217144 3.778737 2.485284 1.343411 2.442350 12 H 3.441216 3.922250 3.498798 2.188128 1.090762 13 H 2.184581 3.394541 3.963640 3.471366 2.133597 14 H 4.875881 4.661476 3.485661 2.136656 2.702141 15 H 4.600764 3.452574 2.141002 2.770989 4.219136 16 H 4.917809 4.217981 2.770324 2.141170 3.452949 17 S 3.357086 3.138557 3.261841 3.549080 3.745792 18 O 3.629241 3.762648 3.694036 3.386450 3.236732 19 O 4.202271 3.544558 3.441918 4.061150 4.680113 6 7 8 9 10 6 C 0.000000 7 H 4.879298 0.000000 8 H 2.183429 4.766548 0.000000 9 H 3.443131 2.437226 2.495679 0.000000 10 C 4.218858 1.080420 4.573487 2.636380 0.000000 11 C 3.675628 4.022174 5.303761 4.655686 2.942345 12 H 2.130091 5.613878 4.304996 5.012668 4.657928 13 H 1.088541 5.937862 2.458644 4.307706 5.305074 14 H 4.043843 5.102313 5.934540 5.610732 4.022397 15 H 4.919351 1.800790 5.560923 3.716941 1.080596 16 H 4.601188 3.723079 6.001214 4.920658 2.701196 17 S 3.669142 4.261013 3.889786 3.539961 3.904022 18 O 3.364104 5.165317 4.243146 4.457987 4.556124 19 O 4.744654 3.704480 4.757288 3.636504 3.576695 11 12 13 14 15 11 C 0.000000 12 H 2.638672 0.000000 13 H 4.573078 2.492529 0.000000 14 H 1.080254 2.437901 4.763821 0.000000 15 H 2.700983 4.923119 6.002196 3.723792 0.000000 16 H 1.080292 3.718943 5.560560 1.801033 2.085091 17 S 4.313837 4.457516 4.339432 4.936863 4.505718 18 O 3.992612 3.645889 3.857566 4.324940 5.004851 19 O 4.629895 5.449097 5.551142 5.396957 4.071875 16 17 18 19 16 H 0.000000 17 S 4.699984 0.000000 18 O 4.586917 1.407421 0.000000 19 O 4.695483 1.407707 2.626093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101415 0.8453730 0.7634402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5902158505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000567 0.000145 0.000417 Rot= 1.000000 -0.000032 0.000026 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243083645E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384291 0.000078228 0.000293660 2 6 -0.000348277 0.000068126 0.000260234 3 6 -0.000246550 0.000056056 0.000176914 4 6 -0.000220544 0.000057166 0.000155683 5 6 -0.000298599 0.000067155 0.000223960 6 6 -0.000365481 0.000074536 0.000280887 7 1 -0.000016604 0.000003573 0.000010279 8 1 -0.000037061 0.000006695 0.000028207 9 1 -0.000031050 0.000005739 0.000023497 10 6 -0.000176640 0.000045260 0.000110224 11 6 -0.000125460 0.000052887 0.000092468 12 1 -0.000025661 0.000005703 0.000019665 13 1 -0.000035770 0.000005516 0.000027401 14 1 -0.000009160 0.000004437 0.000006971 15 1 -0.000007034 0.000003787 0.000004469 16 1 -0.000005088 0.000005156 0.000003787 17 16 0.001164932 -0.000242562 -0.000951755 18 8 0.000855522 -0.000215208 -0.000683204 19 8 0.000312815 -0.000082251 -0.000083348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164932 RMS 0.000287924 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067289 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76273 # 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 0.037561 1.315152 1.732730 2 6 0 -0.132041 -0.020707 1.780023 3 6 0 -1.019493 -0.732557 0.843299 4 6 0 -1.685977 0.080065 -0.208773 5 6 0 -1.458600 1.535945 -0.178312 6 6 0 -0.650053 2.117704 0.728408 7 1 0 -0.714135 -2.659925 1.716693 8 1 0 0.682743 1.840259 2.435457 9 1 0 0.368975 -0.633769 2.529995 10 6 0 -1.201147 -2.058314 0.962922 11 6 0 -2.456126 -0.462291 -1.166628 12 1 0 -1.971637 2.121728 -0.942119 13 1 0 -0.478522 3.192570 0.742137 14 1 0 -2.938784 0.118310 -1.939204 15 1 0 -1.841191 -2.636991 0.312421 16 1 0 -2.653173 -1.521138 -1.250523 17 16 0 1.837781 -0.213502 -0.690118 18 8 0 1.351640 0.714052 -1.630125 19 8 0 2.002757 -1.607680 -0.588868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470135 1.473687 0.000000 4 C 2.874971 2.525902 1.487081 0.000000 5 C 2.437074 2.831608 2.526382 1.473844 0.000000 6 C 1.457932 2.438654 2.876400 2.470511 1.346972 7 H 4.045558 2.703389 2.137945 3.487039 4.663754 8 H 1.088954 2.134634 3.471593 3.962458 3.392601 9 H 2.131609 1.090559 2.186903 3.497604 3.922068 10 C 3.675225 2.441820 1.343481 2.486080 3.779868 11 C 4.217115 3.778772 2.485310 1.343416 2.442289 12 H 3.441259 3.922270 3.498748 2.188102 1.090756 13 H 2.184563 3.394467 3.963522 3.471292 2.133585 14 H 4.875876 4.661521 3.485681 2.136675 2.702106 15 H 4.600698 3.452534 2.141002 2.770943 4.219074 16 H 4.917763 4.218010 2.770354 2.141159 3.452883 17 S 3.383454 3.165274 3.284021 3.568577 3.766781 18 O 3.660180 3.790816 3.719244 3.413107 3.268137 19 O 4.218383 3.561950 3.457013 4.074275 4.693818 6 7 8 9 10 6 C 0.000000 7 H 4.879196 0.000000 8 H 2.183422 4.766503 0.000000 9 H 3.443071 2.437190 2.495637 0.000000 10 C 4.218748 1.080410 4.573432 2.636348 0.000000 11 C 3.675519 4.022147 5.303702 4.655709 2.942320 12 H 2.130085 5.613804 4.304994 5.012664 4.657853 13 H 1.088553 5.937758 2.458579 4.307616 5.304971 14 H 4.043764 5.102277 5.934494 5.610760 4.022364 15 H 4.919246 1.800767 5.560872 3.716903 1.080590 16 H 4.601069 3.723047 6.001148 4.920683 2.701162 17 S 3.692703 4.276681 3.914238 3.564147 3.920581 18 O 3.397012 5.181924 4.271384 4.482059 4.574564 19 O 4.759318 3.715419 4.772553 3.653089 3.588332 11 12 13 14 15 11 C 0.000000 12 H 2.638615 0.000000 13 H 4.572998 2.492551 0.000000 14 H 1.080245 2.437876 4.763775 0.000000 15 H 2.700935 4.923037 6.002108 3.723735 0.000000 16 H 1.080288 3.718882 5.560472 1.801012 2.085003 17 S 4.327424 4.475317 4.360956 4.948321 4.518099 18 O 4.012193 3.674108 3.888467 4.342600 5.019675 19 O 4.639759 5.461600 5.565135 5.405670 4.080164 16 17 18 19 16 H 0.000000 17 S 4.710906 0.000000 18 O 4.602032 1.407232 0.000000 19 O 4.703505 1.407552 2.626520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084889 0.8368886 0.7572316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1310654227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 0.000030 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717421738E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366374 0.000071903 0.000283736 2 6 -0.000339412 0.000062619 0.000256111 3 6 -0.000232846 0.000050735 0.000170047 4 6 -0.000199170 0.000051020 0.000143876 5 6 -0.000255404 0.000058891 0.000195864 6 6 -0.000327731 0.000065289 0.000254928 7 1 -0.000016286 0.000003240 0.000010115 8 1 -0.000036254 0.000006088 0.000027546 9 1 -0.000031558 0.000005435 0.000023917 10 6 -0.000166183 0.000040683 0.000104857 11 6 -0.000119104 0.000048643 0.000089956 12 1 -0.000020442 0.000004950 0.000015953 13 1 -0.000031380 0.000004931 0.000024296 14 1 -0.000008093 0.000004034 0.000006481 15 1 -0.000005533 0.000003661 0.000004041 16 1 -0.000006213 0.000004494 0.000004642 17 16 0.001092479 -0.000218317 -0.000894006 18 8 0.000774792 -0.000200071 -0.000632242 19 8 0.000294713 -0.000068228 -0.000090119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092479 RMS 0.000267827 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182651 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06783 # 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 0.026847 1.317120 1.741112 2 6 0 -0.142088 -0.018793 1.787732 3 6 0 -1.026272 -0.731037 0.848261 4 6 0 -1.691584 0.081540 -0.204570 5 6 0 -1.465682 1.537588 -0.172851 6 6 0 -0.659322 2.119526 0.735661 7 1 0 -0.719829 -2.658812 1.720346 8 1 0 0.670140 1.842463 2.445361 9 1 0 0.357856 -0.631758 2.538466 10 6 0 -1.205963 -2.057225 0.966004 11 6 0 -2.459657 -0.460922 -1.164037 12 1 0 -1.978170 2.123369 -0.937021 13 1 0 -0.488938 3.194572 0.750465 14 1 0 -2.941566 0.119680 -1.937068 15 1 0 -1.843446 -2.636288 0.313344 16 1 0 -2.655680 -1.519884 -1.248829 17 16 0 1.849662 -0.215619 -0.699843 18 8 0 1.368155 0.709915 -1.643959 19 8 0 2.009285 -1.609690 -0.590869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.470059 1.473661 0.000000 4 C 2.874951 2.525919 1.487069 0.000000 5 C 2.437110 2.831626 2.526343 1.473809 0.000000 6 C 1.457949 2.438605 2.876290 2.470422 1.346946 7 H 4.045490 2.703335 2.137932 3.486995 4.663718 8 H 1.088934 2.134588 3.471519 3.962413 3.392598 9 H 2.131541 1.090538 2.186884 3.497605 3.922065 10 C 3.675163 2.441776 1.343476 2.486038 3.779831 11 C 4.217112 3.778828 2.485337 1.343421 2.442228 12 H 3.441298 3.922287 3.498710 2.188077 1.090752 13 H 2.184546 3.394399 3.963420 3.471226 2.133574 14 H 4.875895 4.661586 3.485703 2.136694 2.702065 15 H 4.600647 3.452494 2.141002 2.770900 4.219044 16 H 4.917753 4.218070 2.770385 2.141149 3.452819 17 S 3.410309 3.192779 3.306551 3.588039 3.787210 18 O 3.691411 3.819470 3.744434 3.439287 3.298458 19 O 4.234904 3.580097 3.472424 4.087287 4.706962 6 7 8 9 10 6 C 0.000000 7 H 4.879117 0.000000 8 H 2.183416 4.766459 0.000000 9 H 3.443011 2.437145 2.495588 0.000000 10 C 4.218665 1.080400 4.573383 2.636309 0.000000 11 C 3.675428 4.022113 5.303675 4.655760 2.942280 12 H 2.130080 5.613758 4.304993 5.012659 4.657808 13 H 1.088564 5.937683 2.458523 4.307529 5.304899 14 H 4.043699 5.102235 5.934483 5.610815 4.022320 15 H 4.919174 1.800744 5.560829 3.716859 1.080585 16 H 4.600973 3.722993 6.001125 4.920749 2.701092 17 S 3.715989 4.292877 3.939452 3.589611 3.937437 18 O 3.429323 5.198706 4.300283 4.507047 4.592935 19 O 4.773699 3.726987 4.788461 3.671009 3.600272 11 12 13 14 15 11 C 0.000000 12 H 2.638546 0.000000 13 H 4.572929 2.492568 0.000000 14 H 1.080236 2.437826 4.763735 0.000000 15 H 2.700850 4.922997 6.002057 3.723651 0.000000 16 H 1.080285 3.718808 5.560399 1.800992 2.084818 17 S 4.341184 4.492151 4.381991 4.959739 4.530479 18 O 4.031541 3.700744 3.918619 4.359814 5.034133 19 O 4.649692 5.473148 5.578640 5.414231 4.088403 16 17 18 19 16 H 0.000000 17 S 4.722352 0.000000 18 O 4.617292 1.407060 0.000000 19 O 4.711993 1.407406 2.626903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068259 0.8284987 0.7510770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6757288720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 0.000035 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087559121E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-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 -0.000349735 0.000066230 0.000274226 2 6 -0.000331142 0.000057456 0.000252072 3 6 -0.000219944 0.000045853 0.000163776 4 6 -0.000179593 0.000045492 0.000133274 5 6 -0.000216393 0.000051584 0.000170921 6 6 -0.000293130 0.000056714 0.000231442 7 1 -0.000015931 0.000002937 0.000009869 8 1 -0.000035551 0.000005516 0.000026792 9 1 -0.000032115 0.000005224 0.000024149 10 6 -0.000155834 0.000036469 0.000099510 11 6 -0.000112786 0.000044661 0.000087429 12 1 -0.000015677 0.000004177 0.000012848 13 1 -0.000027351 0.000004377 0.000021515 14 1 -0.000007071 0.000003632 0.000006051 15 1 -0.000003996 0.000003623 0.000003709 16 1 -0.000007135 0.000003940 0.000005356 17 16 0.001021436 -0.000195970 -0.000840256 18 8 0.000703727 -0.000186162 -0.000587409 19 8 0.000278221 -0.000055751 -0.000095274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021436 RMS 0.000249395 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003363920 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37293 # 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 0.015867 1.319055 1.749820 2 6 0 -0.152603 -0.016886 1.795893 3 6 0 -1.033159 -0.729556 0.853380 4 6 0 -1.697017 0.082956 -0.200402 5 6 0 -1.472117 1.539107 -0.167770 6 6 0 -0.668201 2.121245 0.742744 7 1 0 -0.725760 -2.657734 1.724210 8 1 0 0.656984 1.844652 2.455830 9 1 0 0.345819 -0.629699 2.547733 10 6 0 -1.210800 -2.056191 0.969145 11 6 0 -2.463235 -0.459572 -1.161323 12 1 0 -1.983508 2.124822 -0.932718 13 1 0 -0.498665 3.196423 0.758396 14 1 0 -2.944190 0.121012 -1.934949 15 1 0 -1.845422 -2.635674 0.314081 16 1 0 -2.658644 -1.518596 -1.246722 17 16 0 1.861567 -0.217630 -0.709668 18 8 0 1.384293 0.705772 -1.657780 19 8 0 2.015909 -1.611547 -0.593123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469994 1.473638 0.000000 4 C 2.874940 2.525941 1.487058 0.000000 5 C 2.437143 2.831643 2.526314 1.473778 0.000000 6 C 1.457964 2.438559 2.876196 2.470347 1.346923 7 H 4.045432 2.703281 2.137922 3.486955 4.663701 8 H 1.088914 2.134543 3.471452 3.962382 3.392596 9 H 2.131473 1.090517 2.186866 3.497614 3.922061 10 C 3.675113 2.441733 1.343472 2.486000 3.779818 11 C 4.217133 3.778905 2.485365 1.343426 2.442167 12 H 3.441333 3.922302 3.498684 2.188055 1.090748 13 H 2.184530 3.394336 3.963334 3.471170 2.133562 14 H 4.875937 4.661669 3.485726 2.136712 2.702021 15 H 4.600611 3.452456 2.141004 2.770860 4.219043 16 H 4.917778 4.218161 2.770418 2.141140 3.452757 17 S 3.437600 3.221027 3.329358 3.607385 3.806998 18 O 3.722962 3.848655 3.769637 3.465014 3.327710 19 O 4.251821 3.598998 3.488136 4.100170 4.719520 6 7 8 9 10 6 C 0.000000 7 H 4.879061 0.000000 8 H 2.183411 4.766417 0.000000 9 H 3.442951 2.437088 2.495533 0.000000 10 C 4.218607 1.080390 4.573339 2.636263 0.000000 11 C 3.675355 4.022069 5.303679 4.655838 2.942224 12 H 2.130075 5.613738 4.304992 5.012653 4.657793 13 H 1.088574 5.937636 2.458474 4.307445 5.304856 14 H 4.043649 5.102186 5.934504 5.610897 4.022265 15 H 4.919134 1.800720 5.560795 3.716809 1.080580 16 H 4.600900 3.722918 6.001144 4.920856 2.700986 17 S 3.738926 4.309540 3.965401 3.616345 3.954512 18 O 3.461042 5.215684 4.329875 4.533017 4.611256 19 O 4.787768 3.739157 4.805009 3.690285 3.612485 11 12 13 14 15 11 C 0.000000 12 H 2.638464 0.000000 13 H 4.572871 2.492580 0.000000 14 H 1.080227 2.437752 4.763702 0.000000 15 H 2.700728 4.922997 6.002043 3.723539 0.000000 16 H 1.080283 3.718724 5.560343 1.800974 2.084538 17 S 4.355048 4.507931 4.402461 4.971046 4.542771 18 O 4.050675 3.725789 3.948009 4.376589 5.048223 19 O 4.659682 5.483714 5.591624 5.422623 4.096552 16 17 18 19 16 H 0.000000 17 S 4.734264 0.000000 18 O 4.632723 1.406904 0.000000 19 O 4.720941 1.407270 2.627242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051516 0.8202159 0.7449871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2245874561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 0.000039 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363413770E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334167 0.000061155 0.000264901 2 6 -0.000323054 0.000052617 0.000247748 3 6 -0.000207630 0.000041373 0.000157881 4 6 -0.000161625 0.000040550 0.000123687 5 6 -0.000181235 0.000045120 0.000148838 6 6 -0.000261548 0.000048759 0.000210292 7 1 -0.000015549 0.000002667 0.000009544 8 1 -0.000034934 0.000004971 0.000025925 9 1 -0.000032666 0.000005109 0.000024127 10 6 -0.000145675 0.000032627 0.000094236 11 6 -0.000106578 0.000040943 0.000084875 12 1 -0.000011318 0.000003360 0.000010316 13 1 -0.000023682 0.000003827 0.000019054 14 1 -0.000006109 0.000003228 0.000005682 15 1 -0.000002448 0.000003678 0.000003488 16 1 -0.000007879 0.000003509 0.000005952 17 16 0.000951480 -0.000175268 -0.000789753 18 8 0.000641391 -0.000173490 -0.000547790 19 8 0.000263226 -0.000044735 -0.000099003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951480 RMS 0.000232382 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633225 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67803 # 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 0.004629 1.320954 1.758849 2 6 0 -0.163581 -0.014989 1.804504 3 6 0 -1.040139 -0.728117 0.858651 4 6 0 -1.702265 0.084310 -0.196273 5 6 0 -1.477891 1.540501 -0.163065 6 6 0 -0.676672 2.122858 0.749654 7 1 0 -0.731904 -2.656697 1.728274 8 1 0 0.643280 1.846824 2.466860 9 1 0 0.332857 -0.627595 2.557795 10 6 0 -1.215636 -2.055215 0.972337 11 6 0 -2.466849 -0.458243 -1.158488 12 1 0 -1.987635 2.126091 -0.929205 13 1 0 -0.507679 3.198121 0.765926 14 1 0 -2.946643 0.122304 -1.932849 15 1 0 -1.847087 -2.635151 0.314622 16 1 0 -2.662053 -1.517277 -1.244208 17 16 0 1.873430 -0.219534 -0.719570 18 8 0 1.400092 0.701627 -1.671619 19 8 0 2.022635 -1.613244 -0.595620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469938 1.473616 0.000000 4 C 2.874939 2.525969 1.487049 0.000000 5 C 2.437174 2.831658 2.526294 1.473750 0.000000 6 C 1.457976 2.438516 2.876117 2.470282 1.346903 7 H 4.045383 2.703225 2.137913 3.486919 4.663704 8 H 1.088896 2.134500 3.471392 3.962362 3.392596 9 H 2.131406 1.090497 2.186850 3.497630 3.922056 10 C 3.675074 2.441689 1.343470 2.485965 3.779826 11 C 4.217179 3.779000 2.485394 1.343432 2.442106 12 H 3.441365 3.922316 3.498669 2.188034 1.090745 13 H 2.184516 3.394278 3.963264 3.471121 2.133551 14 H 4.876003 4.661770 3.485749 2.136731 2.701972 15 H 4.600588 3.452418 2.141007 2.770823 4.219071 16 H 4.917835 4.218279 2.770450 2.141131 3.452697 17 S 3.465268 3.249954 3.352361 3.626536 3.826065 18 O 3.754863 3.878407 3.794887 3.490322 3.355924 19 O 4.269121 3.618640 3.504132 4.112913 4.731479 6 7 8 9 10 6 C 0.000000 7 H 4.879025 0.000000 8 H 2.183407 4.766376 0.000000 9 H 3.442893 2.437022 2.495472 0.000000 10 C 4.218573 1.080379 4.573301 2.636211 0.000000 11 C 3.675299 4.022018 5.303715 4.655941 2.942153 12 H 2.130071 5.613743 4.304993 5.012647 4.657806 13 H 1.088584 5.937616 2.458432 4.307365 5.304842 14 H 4.043613 5.102131 5.934557 5.611003 4.022199 15 H 4.919123 1.800697 5.560770 3.716754 1.080577 16 H 4.600848 3.722822 6.001203 4.921001 2.700846 17 S 3.761441 4.326600 3.992047 3.644310 3.971726 18 O 3.492193 5.232879 4.360189 4.560017 4.629548 19 O 4.801508 3.751902 4.822186 3.710913 3.624945 11 12 13 14 15 11 C 0.000000 12 H 2.638370 0.000000 13 H 4.572823 2.492587 0.000000 14 H 1.080219 2.437654 4.763674 0.000000 15 H 2.700571 4.923036 6.002062 3.723400 0.000000 16 H 1.080280 3.718628 5.560301 1.800957 2.084170 17 S 4.368942 4.522580 4.422301 4.982169 4.554888 18 O 4.069623 3.749263 3.976644 4.392945 5.061957 19 O 4.669722 5.493284 5.604064 5.430841 4.104580 16 17 18 19 16 H 0.000000 17 S 4.746577 0.000000 18 O 4.648359 1.406764 0.000000 19 O 4.730347 1.407143 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034677 0.8120516 0.7389712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7779942409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000562 0.000125 0.000446 Rot= 1.000000 -0.000022 0.000043 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553441747E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-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 -0.000319462 0.000056638 0.000255533 2 6 -0.000314808 0.000048074 0.000242867 3 6 -0.000195747 0.000037260 0.000152192 4 6 -0.000145110 0.000036153 0.000114947 5 6 -0.000149656 0.000039399 0.000129363 6 6 -0.000232796 0.000041357 0.000191302 7 1 -0.000015145 0.000002432 0.000009150 8 1 -0.000034391 0.000004455 0.000024926 9 1 -0.000033175 0.000005091 0.000023814 10 6 -0.000135735 0.000029154 0.000089041 11 6 -0.000100524 0.000037499 0.000082284 12 1 -0.000007331 0.000002484 0.000008320 13 1 -0.000020354 0.000003263 0.000016896 14 1 -0.000005215 0.000002827 0.000005377 15 1 -0.000000921 0.000003820 0.000003393 16 1 -0.000008457 0.000003207 0.000006434 17 16 0.000882380 -0.000155952 -0.000741844 18 8 0.000586830 -0.000162051 -0.000512508 19 8 0.000249615 -0.000035110 -0.000101488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882380 RMS 0.000216566 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031490 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98312 # 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 -0.006856 1.322815 1.768191 2 6 0 -0.175010 -0.013103 1.813552 3 6 0 -1.047198 -0.726723 0.864067 4 6 0 -1.707317 0.085602 -0.192182 5 6 0 -1.482995 1.541770 -0.158732 6 6 0 -0.684726 2.124362 0.756392 7 1 0 -0.738235 -2.655703 1.732524 8 1 0 0.629035 1.848978 2.478440 9 1 0 0.318980 -0.625448 2.568635 10 6 0 -1.220447 -2.054299 0.975571 11 6 0 -2.470486 -0.456938 -1.155535 12 1 0 -1.990550 2.127175 -0.926463 13 1 0 -0.515972 3.199666 0.773062 14 1 0 -2.948920 0.123557 -1.930767 15 1 0 -1.848415 -2.634722 0.314962 16 1 0 -2.665895 -1.515929 -1.241295 17 16 0 1.885183 -0.221329 -0.729523 18 8 0 1.415598 0.697482 -1.685509 19 8 0 2.029470 -1.614777 -0.598348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469890 1.473597 0.000000 4 C 2.874948 2.526000 1.487041 0.000000 5 C 2.437204 2.831671 2.526281 1.473725 0.000000 6 C 1.457986 2.438474 2.876050 2.470228 1.346885 7 H 4.045342 2.703169 2.137906 3.486885 4.663722 8 H 1.088879 2.134458 3.471338 3.962354 3.392598 9 H 2.131340 1.090479 2.186836 3.497654 3.922051 10 C 3.675044 2.441645 1.343468 2.485934 3.779853 11 C 4.217247 3.779111 2.485423 1.343439 2.442046 12 H 3.441395 3.922329 3.498663 2.188015 1.090744 13 H 2.184503 3.394225 3.963207 3.471079 2.133540 14 H 4.876090 4.661886 3.485774 2.136749 2.701920 15 H 4.600578 3.452382 2.141011 2.770789 4.219124 16 H 4.917922 4.218422 2.770483 2.141124 3.452640 17 S 3.493246 3.279479 3.375472 3.645407 3.844339 18 O 3.787144 3.908759 3.820218 3.515256 3.383151 19 O 4.286791 3.639004 3.520396 4.125510 4.742833 6 7 8 9 10 6 C 0.000000 7 H 4.879009 0.000000 8 H 2.183404 4.766337 0.000000 9 H 3.442835 2.436949 2.495406 0.000000 10 C 4.218560 1.080368 4.573267 2.636153 0.000000 11 C 3.675257 4.021959 5.303777 4.656068 2.942070 12 H 2.130067 5.613772 4.304995 5.012642 4.657845 13 H 1.088593 5.937619 2.458397 4.307288 5.304851 14 H 4.043590 5.102070 5.934639 5.611132 4.022123 15 H 4.919138 1.800673 5.560752 3.716696 1.080574 16 H 4.600816 3.722709 6.001299 4.921179 2.700677 17 S 3.783469 4.343982 4.019341 3.673439 3.988993 18 O 3.522815 5.250315 4.391252 4.588079 4.647836 19 O 4.814908 3.765193 4.839983 3.732872 3.637631 11 12 13 14 15 11 C 0.000000 12 H 2.638267 0.000000 13 H 4.572785 2.492590 0.000000 14 H 1.080211 2.437537 4.763651 0.000000 15 H 2.700385 4.923110 6.002112 3.723240 0.000000 16 H 1.080279 3.718524 5.560273 1.800941 2.083724 17 S 4.382790 4.536029 4.441454 4.993043 4.566746 18 O 4.088424 3.771209 4.004555 4.408918 5.075357 19 O 4.679813 5.501857 5.615951 5.438889 4.112470 16 17 18 19 16 H 0.000000 17 S 4.759223 0.000000 18 O 4.664236 1.406639 0.000000 19 O 4.740211 1.407027 2.627794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017776 0.8040156 0.7330372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3362575781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000557 0.000119 0.000452 Rot= 1.000000 -0.000020 0.000047 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664747873E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305400 0.000052629 0.000245952 2 6 -0.000306203 0.000043799 0.000237243 3 6 -0.000184181 0.000033502 0.000146607 4 6 -0.000129917 0.000032264 0.000106908 5 6 -0.000121406 0.000034331 0.000112266 6 6 -0.000206660 0.000034470 0.000174252 7 1 -0.000014715 0.000002228 0.000008689 8 1 -0.000033885 0.000003959 0.000023776 9 1 -0.000033610 0.000005168 0.000023198 10 6 -0.000126030 0.000026033 0.000083923 11 6 -0.000094636 0.000034320 0.000079644 12 1 -0.000003693 0.000001545 0.000006827 13 1 -0.000017353 0.000002675 0.000015019 14 1 -0.000004389 0.000002428 0.000005128 15 1 0.000000574 0.000004042 0.000003414 16 1 -0.000008885 0.000003041 0.000006814 17 16 0.000814050 -0.000137825 -0.000695983 18 8 0.000539077 -0.000151784 -0.000480785 19 8 0.000237262 -0.000026825 -0.000102894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814050 RMS 0.000201757 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660222 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28822 # 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 -0.018575 1.324636 1.777834 2 6 0 -0.186872 -0.011232 1.823018 3 6 0 -1.054319 -0.725374 0.869618 4 6 0 -1.712164 0.086832 -0.188130 5 6 0 -1.487430 1.542916 -0.154759 6 6 0 -0.692357 2.125759 0.762961 7 1 0 -0.744723 -2.654755 1.736945 8 1 0 0.614262 1.851111 2.490550 9 1 0 0.304207 -0.623264 2.580227 10 6 0 -1.225211 -2.053445 0.978838 11 6 0 -2.474138 -0.455654 -1.152469 12 1 0 -1.992262 2.128079 -0.924467 13 1 0 -0.523542 3.201060 0.779815 14 1 0 -2.951017 0.124772 -1.928699 15 1 0 -1.849385 -2.634386 0.315099 16 1 0 -2.670152 -1.514551 -1.237996 17 16 0 1.896755 -0.223013 -0.739502 18 8 0 1.430863 0.693339 -1.699485 19 8 0 2.036426 -1.616144 -0.601297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469850 1.473579 0.000000 4 C 2.874963 2.526034 1.487034 0.000000 5 C 2.437231 2.831683 2.526276 1.473703 0.000000 6 C 1.457995 2.438436 2.875996 2.470183 1.346869 7 H 4.045308 2.703113 2.137901 3.486855 4.663754 8 H 1.088863 2.134417 3.471290 3.962356 3.392602 9 H 2.131275 1.090462 2.186825 3.497683 3.922046 10 C 3.675023 2.441602 1.343468 2.485905 3.779896 11 C 4.217333 3.779235 2.485452 1.343445 2.441987 12 H 3.441423 3.922341 3.498667 2.187998 1.090744 13 H 2.184491 3.394177 3.963164 3.471044 2.133529 14 H 4.876195 4.662014 3.485798 2.136768 2.701867 15 H 4.600578 3.452348 2.141016 2.770758 4.219198 16 H 4.918035 4.218584 2.770515 2.141118 3.452585 17 S 3.521461 3.309511 3.398599 3.663920 3.861753 18 O 3.819837 3.939735 3.845668 3.539867 3.409456 19 O 4.304821 3.660068 3.536916 4.137966 4.753590 6 7 8 9 10 6 C 0.000000 7 H 4.879007 0.000000 8 H 2.183403 4.766298 0.000000 9 H 3.442778 2.436870 2.495337 0.000000 10 C 4.218564 1.080356 4.573237 2.636093 0.000000 11 C 3.675229 4.021895 5.303863 4.656212 2.941976 12 H 2.130064 5.613820 4.305000 5.012638 4.657905 13 H 1.088601 5.937641 2.458368 4.307215 5.304881 14 H 4.043579 5.102005 5.934747 5.611279 4.022040 15 H 4.919175 1.800650 5.560740 3.716635 1.080572 16 H 4.600800 3.722582 6.001426 4.921385 2.700483 17 S 3.804948 4.361601 4.047223 3.703648 4.006226 18 O 3.552961 5.268012 4.423083 4.617220 4.666151 19 O 4.827971 3.779005 4.858387 3.756127 3.650526 11 12 13 14 15 11 C 0.000000 12 H 2.638156 0.000000 13 H 4.572756 2.492589 0.000000 14 H 1.080204 2.437403 4.763635 0.000000 15 H 2.700176 4.923212 6.002187 3.723060 0.000000 16 H 1.080278 3.718412 5.560259 1.800927 2.083217 17 S 4.396519 4.548220 4.459870 5.003603 4.578260 18 O 4.107121 3.791691 4.031785 4.424554 5.088450 19 O 4.689960 5.509445 5.627287 5.446777 4.120210 16 17 18 19 16 H 0.000000 17 S 4.772128 0.000000 18 O 4.680392 1.406529 0.000000 19 O 4.750535 1.406920 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000867 0.7961162 0.7271912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8996355484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 0.000051 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703253178E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 -0.000291788 0.000049078 0.000236008 2 6 -0.000297106 0.000039780 0.000230811 3 6 -0.000172872 0.000030062 0.000141034 4 6 -0.000115950 0.000028844 0.000099473 5 6 -0.000096251 0.000029848 0.000097326 6 6 -0.000182925 0.000028045 0.000158940 7 1 -0.000014262 0.000002056 0.000008168 8 1 -0.000033399 0.000003487 0.000022472 9 1 -0.000033949 0.000005328 0.000022276 10 6 -0.000116551 0.000023255 0.000078867 11 6 -0.000088914 0.000031401 0.000076931 12 1 -0.000000384 0.000000547 0.000005791 13 1 -0.000014648 0.000002059 0.000013399 14 1 -0.000003634 0.000002033 0.000004928 15 1 0.000002020 0.000004338 0.000003548 16 1 -0.000009164 0.000003001 0.000007096 17 16 0.000746488 -0.000120741 -0.000651788 18 8 0.000497237 -0.000142622 -0.000451908 19 8 0.000226054 -0.000019800 -0.000103371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746488 RMS 0.000187803 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005552748 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59332 # 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 -0.030516 1.326416 1.787762 2 6 0 -0.199147 -0.009376 1.832878 3 6 0 -1.061486 -0.724071 0.875293 4 6 0 -1.716800 0.088001 -0.184120 5 6 0 -1.491200 1.543940 -0.151131 6 6 0 -0.699566 2.127049 0.769367 7 1 0 -0.751340 -2.653855 1.741519 8 1 0 0.598977 1.853225 2.503166 9 1 0 0.288567 -0.621043 2.592531 10 6 0 -1.229908 -2.052652 0.982128 11 6 0 -2.477797 -0.454389 -1.149293 12 1 0 -1.992792 2.128806 -0.923182 13 1 0 -0.530398 3.202303 0.786201 14 1 0 -2.952934 0.125953 -1.926643 15 1 0 -1.849980 -2.634141 0.315035 16 1 0 -2.674807 -1.513141 -1.234325 17 16 0 1.908079 -0.224588 -0.749477 18 8 0 1.445944 0.689193 -1.713576 19 8 0 2.043521 -1.617345 -0.604458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469817 1.473562 0.000000 4 C 2.874986 2.526070 1.487028 0.000000 5 C 2.437257 2.831693 2.526277 1.473683 0.000000 6 C 1.458002 2.438399 2.875951 2.470146 1.346855 7 H 4.045279 2.703059 2.137897 3.486828 4.663796 8 H 1.088849 2.134379 3.471248 3.962366 3.392609 9 H 2.131212 1.090447 2.186816 3.497717 3.922041 10 C 3.675009 2.441560 1.343469 2.485879 3.779950 11 C 4.217434 3.779368 2.485480 1.343452 2.441930 12 H 3.441450 3.922353 3.498678 2.187983 1.090745 13 H 2.184481 3.394134 3.963130 3.471015 2.133518 14 H 4.876315 4.662151 3.485823 2.136786 2.701813 15 H 4.600586 3.452316 2.141023 2.770731 4.219288 16 H 4.918168 4.218760 2.770546 2.141114 3.452533 17 S 3.549838 3.339952 3.421648 3.681995 3.878248 18 O 3.852968 3.971356 3.871274 3.564214 3.434915 19 O 4.323202 3.681811 3.553684 4.150290 4.763768 6 7 8 9 10 6 C 0.000000 7 H 4.879017 0.000000 8 H 2.183404 4.766260 0.000000 9 H 3.442724 2.436791 2.495265 0.000000 10 C 4.218582 1.080345 4.573210 2.636032 0.000000 11 C 3.675213 4.021827 5.303968 4.656370 2.941874 12 H 2.130061 5.613882 4.305006 5.012635 4.657981 13 H 1.088610 5.937679 2.458347 4.307146 5.304927 14 H 4.043578 5.101937 5.934876 5.611441 4.021951 15 H 4.919228 1.800626 5.560734 3.716575 1.080570 16 H 4.600799 3.722445 6.001577 4.921611 2.700272 17 S 3.825820 4.379373 4.075628 3.734838 4.023337 18 O 3.582688 5.285992 4.455697 4.647451 4.684519 19 O 4.840704 3.793311 4.877386 3.780638 3.663616 11 12 13 14 15 11 C 0.000000 12 H 2.638040 0.000000 13 H 4.572734 2.492586 0.000000 14 H 1.080198 2.437257 4.763626 0.000000 15 H 2.699949 4.923336 6.002280 3.722868 0.000000 16 H 1.080277 3.718297 5.560255 1.800914 2.082666 17 S 4.410054 4.559105 4.477506 5.013786 4.589351 18 O 4.125766 3.810789 4.058391 4.439906 5.101268 19 O 4.700173 5.516073 5.638085 5.454524 4.127795 16 17 18 19 16 H 0.000000 17 S 4.785216 0.000000 18 O 4.696866 1.406433 0.000000 19 O 4.761325 1.406822 2.628186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984017 0.7883599 0.7214381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4683361443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 0.000054 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673899271E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 -0.000278491 0.000045945 0.000225634 2 6 -0.000287464 0.000036001 0.000223544 3 6 -0.000161778 0.000026907 0.000135429 4 6 -0.000103124 0.000025856 0.000092553 5 6 -0.000073962 0.000025877 0.000084331 6 6 -0.000161370 0.000022055 0.000145160 7 1 -0.000013780 0.000001910 0.000007589 8 1 -0.000032911 0.000003034 0.000021019 9 1 -0.000034181 0.000005565 0.000021071 10 6 -0.000107301 0.000020805 0.000073860 11 6 -0.000083344 0.000028732 0.000074135 12 1 0.000002603 -0.000000501 0.000005172 13 1 -0.000012223 0.000001418 0.000012007 14 1 -0.000002945 0.000001646 0.000004768 15 1 0.000003409 0.000004698 0.000003787 16 1 -0.000009314 0.000003085 0.000007290 17 16 0.000679844 -0.000104566 -0.000609061 18 8 0.000460474 -0.000134515 -0.000425233 19 8 0.000215858 -0.000013951 -0.000103055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679844 RMS 0.000174594 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006748811 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89842 # 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 -0.042665 1.328157 1.797958 2 6 0 -0.211814 -0.007537 1.843108 3 6 0 -1.068682 -0.722814 0.881080 4 6 0 -1.721222 0.089110 -0.180149 5 6 0 -1.494317 1.544843 -0.147832 6 6 0 -0.706355 2.128234 0.775618 7 1 0 -0.758056 -2.653002 1.746229 8 1 0 0.583199 1.855321 2.516258 9 1 0 0.272089 -0.618789 2.605507 10 6 0 -1.234515 -2.051920 0.985434 11 6 0 -2.481455 -0.453142 -1.146011 12 1 0 -1.992167 2.129358 -0.922569 13 1 0 -0.536551 3.203398 0.792241 14 1 0 -2.954673 0.127104 -1.924595 15 1 0 -1.850185 -2.633983 0.314774 16 1 0 -2.679841 -1.511697 -1.230300 17 16 0 1.919087 -0.226054 -0.759419 18 8 0 1.460898 0.685042 -1.727814 19 8 0 2.050774 -1.618381 -0.607823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.469790 1.473547 0.000000 4 C 2.875013 2.526108 1.487023 0.000000 5 C 2.437282 2.831702 2.526281 1.473665 0.000000 6 C 1.458008 2.438364 2.875913 2.470115 1.346843 7 H 4.045255 2.703007 2.137895 3.486803 4.663845 8 H 1.088836 2.134343 3.471210 3.962382 3.392617 9 H 2.131151 1.090433 2.186809 3.497755 3.922036 10 C 3.675000 2.441521 1.343470 2.485855 3.780012 11 C 4.217544 3.779506 2.485508 1.343459 2.441874 12 H 3.441475 3.922364 3.498694 2.187969 1.090747 13 H 2.184473 3.394095 3.963105 3.470991 2.133508 14 H 4.876445 4.662294 3.485848 2.136805 2.701760 15 H 4.600600 3.452286 2.141031 2.770707 4.219388 16 H 4.918315 4.218944 2.770577 2.141110 3.452484 17 S 3.578298 3.370702 3.444528 3.699558 3.893769 18 O 3.886563 4.003638 3.897071 3.588355 3.459609 19 O 4.341930 3.704212 3.570697 4.162497 4.773390 6 7 8 9 10 6 C 0.000000 7 H 4.879034 0.000000 8 H 2.183406 4.766223 0.000000 9 H 3.442671 2.436715 2.495190 0.000000 10 C 4.218608 1.080334 4.573187 2.635974 0.000000 11 C 3.675206 4.021758 5.304086 4.656536 2.941769 12 H 2.130059 5.613953 4.305014 5.012633 4.658067 13 H 1.088618 5.937725 2.458331 4.307081 5.304983 14 H 4.043587 5.101868 5.935019 5.611610 4.021859 15 H 4.919292 1.800603 5.560732 3.716519 1.080570 16 H 4.600809 3.722306 6.001745 4.921849 2.700053 17 S 3.846031 4.397208 4.104483 3.766904 4.040235 18 O 3.612058 5.304269 4.489105 4.678773 4.702970 19 O 4.853122 3.808086 4.896965 3.806362 3.676893 11 12 13 14 15 11 C 0.000000 12 H 2.637922 0.000000 13 H 4.572719 2.492580 0.000000 14 H 1.080192 2.437107 4.763622 0.000000 15 H 2.699715 4.923474 6.002385 3.722670 0.000000 16 H 1.080278 3.718181 5.560260 1.800902 2.082093 17 S 4.423324 4.568642 4.494324 5.023534 4.599937 18 O 4.144407 3.828593 4.084434 4.455029 5.113840 19 O 4.710470 5.521774 5.648361 5.462152 4.135228 16 17 18 19 16 H 0.000000 17 S 4.798411 0.000000 18 O 4.713693 1.406351 0.000000 19 O 4.772586 1.406733 2.628325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967303 0.7807520 0.7157817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0425342084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580868477E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 -0.000265418 0.000043188 0.000214814 2 6 -0.000277289 0.000032444 0.000215482 3 6 -0.000150900 0.000024022 0.000129789 4 6 -0.000091352 0.000023256 0.000086078 5 6 -0.000054320 0.000022366 0.000073087 6 6 -0.000141806 0.000016472 0.000132745 7 1 -0.000013272 0.000001791 0.000006964 8 1 -0.000032405 0.000002604 0.000019429 9 1 -0.000034300 0.000005868 0.000019603 10 6 -0.000098279 0.000018662 0.000068894 11 6 -0.000077933 0.000026303 0.000071257 12 1 0.000005284 -0.000001591 0.000004908 13 1 -0.000010050 0.000000756 0.000010819 14 1 -0.000002320 0.000001269 0.000004646 15 1 0.000004737 0.000005114 0.000004117 16 1 -0.000009340 0.000003277 0.000007399 17 16 0.000614385 -0.000089206 -0.000567737 18 8 0.000428034 -0.000127404 -0.000400221 19 8 0.000206545 -0.000009189 -0.000102072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614385 RMS 0.000162061 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008283742 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20352 # 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 -0.055007 1.329859 1.808402 2 6 0 -0.224851 -0.005713 1.853679 3 6 0 -1.075892 -0.721604 0.886969 4 6 0 -1.725427 0.090162 -0.176219 5 6 0 -1.496791 1.545629 -0.144842 6 6 0 -0.712730 2.129314 0.781720 7 1 0 -0.764838 -2.652196 1.751056 8 1 0 0.566949 1.857401 2.529795 9 1 0 0.254808 -0.616501 2.619109 10 6 0 -1.239012 -2.051246 0.988744 11 6 0 -2.485105 -0.451908 -1.142628 12 1 0 -1.990418 2.129737 -0.922587 13 1 0 -0.542013 3.204349 0.797953 14 1 0 -2.956237 0.128231 -1.922549 15 1 0 -1.849982 -2.633909 0.314319 16 1 0 -2.685234 -1.510213 -1.225938 17 16 0 1.929713 -0.227412 -0.769299 18 8 0 1.475781 0.680879 -1.742224 19 8 0 2.058206 -1.619256 -0.611386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469767 1.473533 0.000000 4 C 2.875043 2.526145 1.487019 0.000000 5 C 2.437307 2.831710 2.526289 1.473650 0.000000 6 C 1.458014 2.438332 2.875882 2.470090 1.346833 7 H 4.045234 2.702960 2.137893 3.486781 4.663895 8 H 1.088824 2.134308 3.471177 3.962402 3.392626 9 H 2.131092 1.090421 2.186806 3.497794 3.922032 10 C 3.674994 2.441484 1.343472 2.485833 3.780077 11 C 4.217660 3.779643 2.485534 1.343465 2.441822 12 H 3.441500 3.922376 3.498714 2.187957 1.090751 13 H 2.184466 3.394060 3.963086 3.470971 2.133499 14 H 4.876581 4.662437 3.485873 2.136823 2.701711 15 H 4.600618 3.452260 2.141041 2.770687 4.219492 16 H 4.918468 4.219129 2.770607 2.141107 3.452439 17 S 3.606764 3.401663 3.467147 3.716537 3.908267 18 O 3.920641 4.036592 3.923092 3.612347 3.483620 19 O 4.361000 3.727253 3.587955 4.174609 4.782485 6 7 8 9 10 6 C 0.000000 7 H 4.879054 0.000000 8 H 2.183411 4.766189 0.000000 9 H 3.442620 2.436647 2.495116 0.000000 10 C 4.218639 1.080324 4.573167 2.635921 0.000000 11 C 3.675206 4.021690 5.304209 4.656703 2.941663 12 H 2.130059 5.614027 4.305025 5.012632 4.658157 13 H 1.088626 5.937775 2.458321 4.307021 5.305044 14 H 4.043604 5.101801 5.935170 5.611782 4.021768 15 H 4.919360 1.800579 5.560734 3.716468 1.080570 16 H 4.600828 3.722169 6.001921 4.922089 2.699832 17 S 3.865530 4.415016 4.133714 3.799738 4.056834 18 O 3.641131 5.322853 4.523309 4.711178 4.721525 19 O 4.865245 3.823307 4.917114 3.833257 3.690350 11 12 13 14 15 11 C 0.000000 12 H 2.637807 0.000000 13 H 4.572710 2.492574 0.000000 14 H 1.080187 2.436957 4.763624 0.000000 15 H 2.699483 4.923616 6.002495 3.722472 0.000000 16 H 1.080278 3.718068 5.560272 1.800891 2.081522 17 S 4.436258 4.576798 4.510287 5.032790 4.609940 18 O 4.163093 3.845196 4.109975 4.469980 5.126197 19 O 4.720868 5.526586 5.658139 5.469689 4.142510 16 17 18 19 16 H 0.000000 17 S 4.811635 0.000000 18 O 4.730907 1.406282 0.000000 19 O 4.784328 1.406654 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950811 0.7732968 0.7102250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6223896442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 0.000061 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427796268E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-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 -0.000252529 0.000040780 0.000203577 2 6 -0.000266659 0.000029111 0.000206736 3 6 -0.000140246 0.000021377 0.000124112 4 6 -0.000080574 0.000021007 0.000080004 5 6 -0.000037104 0.000019266 0.000063399 6 6 -0.000124066 0.000011272 0.000121526 7 1 -0.000012742 0.000001691 0.000006300 8 1 -0.000031875 0.000002191 0.000017712 9 1 -0.000034308 0.000006229 0.000017900 10 6 -0.000089492 0.000016818 0.000063971 11 6 -0.000072671 0.000024094 0.000068299 12 1 0.000007677 -0.000002708 0.000004975 13 1 -0.000008107 0.000000077 0.000009809 14 1 -0.000001759 0.000000902 0.000004550 15 1 0.000006000 0.000005582 0.000004526 16 1 -0.000009255 0.000003566 0.000007436 17 16 0.000550467 -0.000074628 -0.000527923 18 8 0.000399256 -0.000121232 -0.000376390 19 8 0.000197986 -0.000005392 -0.000100520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550467 RMS 0.000150169 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010188351 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50862 # 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 -0.067527 1.331525 1.819073 2 6 0 -0.238235 -0.003903 1.864566 3 6 0 -1.083102 -0.720438 0.892947 4 6 0 -1.729414 0.091158 -0.172328 5 6 0 -1.498638 1.546299 -0.142144 6 6 0 -0.718695 2.130292 0.787680 7 1 0 -0.771655 -2.651437 1.755980 8 1 0 0.550249 1.859468 2.543740 9 1 0 0.236755 -0.614180 2.633293 10 6 0 -1.243376 -2.050630 0.992051 11 6 0 -2.488741 -0.450683 -1.139150 12 1 0 -1.987578 2.129948 -0.923193 13 1 0 -0.546799 3.205156 0.803359 14 1 0 -2.957630 0.129338 -1.920504 15 1 0 -1.849356 -2.633916 0.313672 16 1 0 -2.690966 -1.508684 -1.221258 17 16 0 1.939893 -0.228666 -0.779091 18 8 0 1.490646 0.676699 -1.756825 19 8 0 2.065842 -1.619973 -0.615144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469747 1.473521 0.000000 4 C 2.875074 2.526180 1.487016 0.000000 5 C 2.437330 2.831718 2.526297 1.473636 0.000000 6 C 1.458019 2.438301 2.875854 2.470068 1.346823 7 H 4.045215 2.702918 2.137893 3.486761 4.663944 8 H 1.088813 2.134276 3.471147 3.962424 3.392638 9 H 2.131035 1.090411 2.186806 3.497833 3.922029 10 C 3.674991 2.441451 1.343473 2.485813 3.780139 11 C 4.217774 3.779775 2.485560 1.343471 2.441774 12 H 3.441525 3.922387 3.498734 2.187947 1.090755 13 H 2.184461 3.394029 3.963071 3.470954 2.133490 14 H 4.876718 4.662576 3.485897 2.136842 2.701666 15 H 4.600637 3.452238 2.141052 2.770670 4.219593 16 H 4.918620 4.219308 2.770635 2.141105 3.452398 17 S 3.635160 3.432737 3.489419 3.732863 3.921696 18 O 3.955217 4.070223 3.949361 3.636245 3.507024 19 O 4.380412 3.750921 3.605461 4.186648 4.791088 6 7 8 9 10 6 C 0.000000 7 H 4.879072 0.000000 8 H 2.183418 4.766157 0.000000 9 H 3.442572 2.436593 2.495041 0.000000 10 C 4.218669 1.080314 4.573149 2.635878 0.000000 11 C 3.675210 4.021627 5.304332 4.656865 2.941561 12 H 2.130059 5.614097 4.305038 5.012633 4.658243 13 H 1.088635 5.937822 2.458316 4.306965 5.305102 14 H 4.043626 5.101738 5.935321 5.611950 4.021679 15 H 4.919426 1.800556 5.560737 3.716428 1.080570 16 H 4.600851 3.722041 6.002094 4.922322 2.699622 17 S 3.884269 4.432708 4.163247 3.833232 4.073046 18 O 3.669962 5.341750 4.558305 4.744654 4.740202 19 O 4.877094 3.838950 4.937821 3.861284 3.703979 11 12 13 14 15 11 C 0.000000 12 H 2.637699 0.000000 13 H 4.572705 2.492569 0.000000 14 H 1.080182 2.436816 4.763632 0.000000 15 H 2.699261 4.923752 6.002600 3.722282 0.000000 16 H 1.080279 3.717962 5.560289 1.800880 2.080977 17 S 4.448790 4.583542 4.525364 5.041500 4.619282 18 O 4.181869 3.860688 4.135071 4.484813 5.138359 19 O 4.731389 5.530553 5.667443 5.477163 4.149645 16 17 18 19 16 H 0.000000 17 S 4.824812 0.000000 18 O 4.748537 1.406226 0.000000 19 O 4.796559 1.406583 2.628495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934632 0.7659982 0.7047706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2080682034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 0.000063 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217958078E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 -0.000239844 0.000038694 0.000192006 2 6 -0.000255667 0.000025988 0.000197408 3 6 -0.000129846 0.000018953 0.000118439 4 6 -0.000070713 0.000019081 0.000074282 5 6 -0.000022108 0.000016527 0.000055089 6 6 -0.000107989 0.000006433 0.000111382 7 1 -0.000012188 0.000001611 0.000005603 8 1 -0.000031319 0.000001799 0.000015893 9 1 -0.000034218 0.000006639 0.000015998 10 6 -0.000080962 0.000015257 0.000059104 11 6 -0.000067575 0.000022087 0.000065282 12 1 0.000009794 -0.000003841 0.000005318 13 1 -0.000006377 -0.000000614 0.000008960 14 1 -0.000001253 0.000000550 0.000004477 15 1 0.000007202 0.000006095 0.000005008 16 1 -0.000009076 0.000003939 0.000007409 17 16 0.000488552 -0.000060817 -0.000489829 18 8 0.000373543 -0.000115959 -0.000353334 19 8 0.000190042 -0.000002424 -0.000098494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489829 RMS 0.000138914 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012500655 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81372 # 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 -0.080213 1.333157 1.829950 2 6 0 -0.251948 -0.002105 1.875740 3 6 0 -1.090296 -0.719314 0.899003 4 6 0 -1.733182 0.092103 -0.168476 5 6 0 -1.499872 1.546855 -0.139719 6 6 0 -0.724254 2.131171 0.793503 7 1 0 -0.778471 -2.650724 1.760983 8 1 0 0.533119 1.861526 2.558060 9 1 0 0.217962 -0.611823 2.648013 10 6 0 -1.247585 -2.050068 0.995343 11 6 0 -2.492356 -0.449461 -1.135582 12 1 0 -1.983681 2.129990 -0.924346 13 1 0 -0.550923 3.205823 0.808475 14 1 0 -2.958855 0.130431 -1.918455 15 1 0 -1.848287 -2.633997 0.312835 16 1 0 -2.697016 -1.507104 -1.216277 17 16 0 1.949569 -0.229818 -0.788770 18 8 0 1.505536 0.672497 -1.771628 19 8 0 2.073703 -1.620538 -0.619091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469730 1.473510 0.000000 4 C 2.875105 2.526212 1.487014 0.000000 5 C 2.437353 2.831725 2.526305 1.473623 0.000000 6 C 1.458024 2.438273 2.875827 2.470048 1.346815 7 H 4.045198 2.702883 2.137893 3.486744 4.663985 8 H 1.088804 2.134246 3.471121 3.962445 3.392651 9 H 2.130982 1.090403 2.186808 3.497869 3.922027 10 C 3.674987 2.441422 1.343475 2.485794 3.780194 11 C 4.217882 3.779896 2.485583 1.343476 2.441730 12 H 3.441551 3.922398 3.498753 2.187939 1.090760 13 H 2.184457 3.394000 3.963057 3.470940 2.133483 14 H 4.876850 4.662706 3.485921 2.136860 2.701627 15 H 4.600656 3.452221 2.141064 2.770655 4.219683 16 H 4.918764 4.219473 2.770663 2.141104 3.452362 17 S 3.663414 3.463834 3.511263 3.748474 3.934015 18 O 3.990293 4.104526 3.975897 3.660089 3.529888 19 O 4.400167 3.775203 3.623217 4.198638 4.799230 6 7 8 9 10 6 C 0.000000 7 H 4.879085 0.000000 8 H 2.183427 4.766130 0.000000 9 H 3.442527 2.436559 2.494969 0.000000 10 C 4.218693 1.080305 4.573133 2.635848 0.000000 11 C 3.675216 4.021572 5.304445 4.657013 2.941468 12 H 2.130062 5.614156 4.305055 5.012636 4.658318 13 H 1.088644 5.937860 2.458318 4.306913 5.305152 14 H 4.043652 5.101682 5.935466 5.612106 4.021597 15 H 4.919483 1.800532 5.560742 3.716400 1.080571 16 H 4.600875 3.721929 6.002254 4.922537 2.699431 17 S 3.902203 4.450195 4.193008 3.867283 4.088785 18 O 3.698594 5.360954 4.594081 4.779180 4.759009 19 O 4.888691 3.854988 4.959077 3.890405 3.717774 11 12 13 14 15 11 C 0.000000 12 H 2.637601 0.000000 13 H 4.572703 2.492565 0.000000 14 H 1.080179 2.436690 4.763646 0.000000 15 H 2.699062 4.923873 6.002692 3.722107 0.000000 16 H 1.080281 3.717866 5.560308 1.800871 2.080484 17 S 4.460854 4.588849 4.539524 5.049614 4.627886 18 O 4.200772 3.875153 4.159772 4.499576 5.150342 19 O 4.742054 5.533715 5.676298 5.484604 4.156632 16 17 18 19 16 H 0.000000 17 S 4.837870 0.000000 18 O 4.766605 1.406182 0.000000 19 O 4.809289 1.406522 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918860 0.7588597 0.6994208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7997651277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 0.000066 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954417220E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-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 -0.000227397 0.000036902 0.000180191 2 6 -0.000244451 0.000023077 0.000187649 3 6 -0.000119741 0.000016720 0.000112806 4 6 -0.000061726 0.000017441 0.000068886 5 6 -0.000009121 0.000014118 0.000047996 6 6 -0.000093450 0.000001940 0.000102212 7 1 -0.000011621 0.000001547 0.000004889 8 1 -0.000030742 0.000001430 0.000013993 9 1 -0.000034040 0.000007097 0.000013928 10 6 -0.000072713 0.000013972 0.000054308 11 6 -0.000062647 0.000020269 0.000062230 12 1 0.000011656 -0.000004982 0.000005894 13 1 -0.000004841 -0.000001311 0.000008249 14 1 -0.000000800 0.000000211 0.000004420 15 1 0.000008344 0.000006654 0.000005555 16 1 -0.000008809 0.000004383 0.000007325 17 16 0.000429124 -0.000047833 -0.000453726 18 8 0.000350384 -0.000111524 -0.000330732 19 8 0.000182592 -0.000000112 -0.000096073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453726 RMS 0.000128311 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015259171 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11882 # 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 -0.093051 1.334758 1.841011 2 6 0 -0.265970 -0.000316 1.887176 3 6 0 -1.097461 -0.718231 0.905125 4 6 0 -1.736729 0.092998 -0.164665 5 6 0 -1.500504 1.547300 -0.137551 6 6 0 -0.729414 2.131951 0.799196 7 1 0 -0.785254 -2.650053 1.766043 8 1 0 0.515579 1.863580 2.572716 9 1 0 0.198455 -0.609427 2.663227 10 6 0 -1.251614 -2.049557 0.998610 11 6 0 -2.495944 -0.448238 -1.131928 12 1 0 -1.978758 2.129866 -0.926005 13 1 0 -0.554396 3.206351 0.813319 14 1 0 -2.959916 0.131516 -1.916400 15 1 0 -1.846754 -2.634151 0.311809 16 1 0 -2.703366 -1.505467 -1.211015 17 16 0 1.958688 -0.230873 -0.798314 18 8 0 1.520490 0.668268 -1.786637 19 8 0 2.081811 -1.620958 -0.623223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469714 1.473501 0.000000 4 C 2.875132 2.526240 1.487013 0.000000 5 C 2.437377 2.831732 2.526312 1.473612 0.000000 6 C 1.458030 2.438246 2.875799 2.470029 1.346808 7 H 4.045181 2.702858 2.137894 3.486727 4.664014 8 H 1.088796 2.134219 3.471096 3.962463 3.392665 9 H 2.130932 1.090395 2.186815 3.497901 3.922026 10 C 3.674983 2.441400 1.343477 2.485777 3.780237 11 C 4.217977 3.780000 2.485605 1.343481 2.441692 12 H 3.441578 3.922410 3.498768 2.187933 1.090765 13 H 2.184456 3.393975 3.963041 3.470927 2.133477 14 H 4.876970 4.662822 3.485945 2.136877 2.701598 15 H 4.600671 3.452209 2.141077 2.770644 4.219756 16 H 4.918890 4.219616 2.770689 2.141104 3.452331 17 S 3.691459 3.494870 3.532601 3.763311 3.945190 18 O 4.025861 4.139487 4.002703 3.683912 3.552266 19 O 4.420264 3.800087 3.641227 4.210601 4.806945 6 7 8 9 10 6 C 0.000000 7 H 4.879086 0.000000 8 H 2.183439 4.766107 0.000000 9 H 3.442485 2.436550 2.494899 0.000000 10 C 4.218705 1.080297 4.573120 2.635835 0.000000 11 C 3.675221 4.021528 5.304542 4.657141 2.941389 12 H 2.130066 5.614197 4.305076 5.012640 4.658375 13 H 1.088653 5.937882 2.458325 4.306867 5.305187 14 H 4.043679 5.101634 5.935594 5.612244 4.021524 15 H 4.919525 1.800509 5.560747 3.716390 1.080573 16 H 4.600896 3.721841 6.002392 4.922723 2.699270 17 S 3.919294 4.467391 4.222930 3.901793 4.103972 18 O 3.727059 5.380451 4.630613 4.814724 4.777943 19 O 4.900060 3.871394 4.980874 3.920583 3.731723 11 12 13 14 15 11 C 0.000000 12 H 2.637519 0.000000 13 H 4.572703 2.492563 0.000000 14 H 1.080177 2.436587 4.763664 0.000000 15 H 2.698895 4.923968 6.002763 3.721956 0.000000 16 H 1.080283 3.717787 5.560326 1.800862 2.080072 17 S 4.472392 4.592697 4.552742 5.057085 4.635678 18 O 4.219831 3.888662 4.184112 4.514308 5.162149 19 O 4.752882 5.536115 5.684729 5.492038 4.163468 16 17 18 19 16 H 0.000000 17 S 4.850738 0.000000 18 O 4.785126 1.406149 0.000000 19 O 4.822525 1.406468 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903592 0.7518846 0.6941777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3977144924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 0.000068 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640127434E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-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 -0.000215263 0.000035391 0.000168257 2 6 -0.000233150 0.000020370 0.000177601 3 6 -0.000109980 0.000014665 0.000107269 4 6 -0.000053551 0.000016061 0.000063802 5 6 0.000002049 0.000012000 0.000041966 6 6 -0.000080337 -0.000002227 0.000093925 7 1 -0.000011046 0.000001497 0.000004164 8 1 -0.000030148 0.000001082 0.000012032 9 1 -0.000033792 0.000007595 0.000011717 10 6 -0.000064775 0.000012955 0.000049610 11 6 -0.000057906 0.000018620 0.000059162 12 1 0.000013283 -0.000006122 0.000006664 13 1 -0.000003480 -0.000002011 0.000007662 14 1 -0.000000396 -0.000000114 0.000004376 15 1 0.000009431 0.000007256 0.000006161 16 1 -0.000008470 0.000004888 0.000007197 17 16 0.000372702 -0.000035764 -0.000419896 18 8 0.000329322 -0.000107859 -0.000308337 19 8 0.000175509 0.000001717 -0.000093333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419896 RMS 0.000118383 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018508668 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42392 # 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 -0.106029 1.336333 1.852235 2 6 0 -0.280285 0.001469 1.898848 3 6 0 -1.104583 -0.717187 0.911302 4 6 0 -1.740055 0.093846 -0.160894 5 6 0 -1.500550 1.547636 -0.135623 6 6 0 -0.734177 2.132637 0.804761 7 1 0 -0.791968 -2.649423 1.771142 8 1 0 0.497649 1.865637 2.587675 9 1 0 0.178262 -0.606987 2.678890 10 6 0 -1.255439 -2.049094 1.001840 11 6 0 -2.499498 -0.447010 -1.128195 12 1 0 -1.972838 2.129575 -0.928134 13 1 0 -0.557231 3.206742 0.817905 14 1 0 -2.960815 0.132599 -1.914337 15 1 0 -1.844734 -2.634371 0.310592 16 1 0 -2.709994 -1.503767 -1.205487 17 16 0 1.967203 -0.231837 -0.807707 18 8 0 1.535532 0.664012 -1.801843 19 8 0 2.090183 -1.621240 -0.627536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469698 1.473492 0.000000 4 C 2.875153 2.526262 1.487012 0.000000 5 C 2.437400 2.831740 2.526314 1.473603 0.000000 6 C 1.458037 2.438221 2.875769 2.470010 1.346802 7 H 4.045163 2.702843 2.137894 3.486712 4.664027 8 H 1.088789 2.134194 3.471073 3.962473 3.392680 9 H 2.130886 1.090390 2.186825 3.497925 3.922027 10 C 3.674974 2.441385 1.343478 2.485759 3.780261 11 C 4.218053 3.780083 2.485625 1.343484 2.441661 12 H 3.441607 3.922422 3.498777 2.187929 1.090771 13 H 2.184456 3.393952 3.963021 3.470914 2.133472 14 H 4.877073 4.662919 3.485968 2.136894 2.701578 15 H 4.600679 3.452204 2.141091 2.770636 4.219804 16 H 4.918991 4.219730 2.770713 2.141103 3.452307 17 S 3.719239 3.525773 3.553368 3.777327 3.955191 18 O 4.061899 4.175077 4.029773 3.707731 3.574195 19 O 4.440703 3.825561 3.659489 4.222557 4.814261 6 7 8 9 10 6 C 0.000000 7 H 4.879071 0.000000 8 H 2.183454 4.766089 0.000000 9 H 3.442448 2.436575 2.494834 0.000000 10 C 4.218700 1.080290 4.573107 2.635843 0.000000 11 C 3.675222 4.021497 5.304613 4.657240 2.941327 12 H 2.130073 5.614211 4.305100 5.012646 4.658405 13 H 1.088662 5.937882 2.458337 4.306825 5.305200 14 H 4.043706 5.101598 5.935698 5.612355 4.021465 15 H 4.919543 1.800486 5.560749 3.716401 1.080574 16 H 4.600911 3.721784 6.002494 4.922868 2.699150 17 S 3.935511 4.484218 4.252953 3.936674 4.118532 18 O 3.755372 5.400216 4.667866 4.851246 4.796990 19 O 4.911219 3.888137 5.003204 3.951784 3.745812 11 12 13 14 15 11 C 0.000000 12 H 2.637458 0.000000 13 H 4.572703 2.492566 0.000000 14 H 1.080176 2.436515 4.763688 0.000000 15 H 2.698772 4.924025 6.002802 3.721837 0.000000 16 H 1.080285 3.717727 5.560342 1.800853 2.079769 17 S 4.483350 4.595073 4.564999 5.063873 4.642588 18 O 4.239061 3.901269 4.208113 4.529039 5.173772 19 O 4.763889 5.537789 5.692759 5.499490 4.170142 16 17 18 19 16 H 0.000000 17 S 4.863354 0.000000 18 O 4.804103 1.406127 0.000000 19 O 4.836272 1.406423 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888927 0.7450762 0.6890436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0021982271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 0.000070 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277990158E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 -0.000203522 0.000034150 0.000156316 2 6 -0.000221897 0.000017861 0.000167402 3 6 -0.000100599 0.000012768 0.000101873 4 6 -0.000046137 0.000014915 0.000059009 5 6 0.000011587 0.000010140 0.000036856 6 6 -0.000068545 -0.000006089 0.000086463 7 1 -0.000010470 0.000001460 0.000003436 8 1 -0.000029554 0.000000759 0.000010033 9 1 -0.000033493 0.000008130 0.000009396 10 6 -0.000057186 0.000012194 0.000045038 11 6 -0.000053363 0.000017121 0.000056111 12 1 0.000014696 -0.000007255 0.000007598 13 1 -0.000002284 -0.000002713 0.000007186 14 1 -0.000000037 -0.000000424 0.000004344 15 1 0.000010463 0.000007900 0.000006824 16 1 -0.000008073 0.000005441 0.000007030 17 16 0.000319778 -0.000024752 -0.000388589 18 8 0.000309953 -0.000104867 -0.000285990 19 8 0.000168684 0.000003262 -0.000090336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388589 RMS 0.000109155 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022292883 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72902 # 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 -0.119135 1.337887 1.863601 2 6 0 -0.294877 0.003254 1.910732 3 6 0 -1.111647 -0.716177 0.917523 4 6 0 -1.743157 0.094651 -0.157167 5 6 0 -1.500020 1.547863 -0.133924 6 6 0 -0.738550 2.133230 0.810201 7 1 0 -0.798577 -2.648830 1.776261 8 1 0 0.479344 1.867704 2.602901 9 1 0 0.157406 -0.604497 2.694963 10 6 0 -1.259035 -2.048676 1.005024 11 6 0 -2.503012 -0.445772 -1.124389 12 1 0 -1.965950 2.129115 -0.930698 13 1 0 -0.559438 3.206999 0.822247 14 1 0 -2.961554 0.133684 -1.912266 15 1 0 -1.842202 -2.634652 0.309185 16 1 0 -2.716883 -1.501995 -1.199712 17 16 0 1.975078 -0.232720 -0.816938 18 8 0 1.550676 0.659731 -1.817224 19 8 0 2.098833 -1.621392 -0.632022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875167 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469988 1.346797 7 H 4.045144 2.702841 2.137894 3.486698 4.664018 8 H 1.088783 2.134172 3.471051 3.962475 3.392697 9 H 2.130844 1.090385 2.186838 3.497941 3.922029 10 C 3.674961 2.441378 1.343478 2.485742 3.780260 11 C 4.218103 3.780139 2.485643 1.343486 2.441638 12 H 3.441638 3.922435 3.498777 2.187929 1.090777 13 H 2.184459 3.393932 3.962994 3.470901 2.133469 14 H 4.877153 4.662992 3.485989 2.136911 2.701571 15 H 4.600678 3.452205 2.141106 2.770630 4.219819 16 H 4.919056 4.219805 2.770736 2.141103 3.452289 17 S 3.746709 3.556482 3.573507 3.790480 3.963999 18 O 4.098370 4.211257 4.057084 3.731546 3.595696 19 O 4.461486 3.851613 3.678001 4.234522 4.821206 6 7 8 9 10 6 C 0.000000 7 H 4.879034 0.000000 8 H 2.183471 4.766078 0.000000 9 H 3.442414 2.436640 2.494775 0.000000 10 C 4.218672 1.080283 4.573096 2.635877 0.000000 11 C 3.675216 4.021484 5.304650 4.657303 2.941289 12 H 2.130084 5.614192 4.305128 5.012654 4.658400 13 H 1.088672 5.937850 2.458355 4.306789 5.305183 14 H 4.043730 5.101576 5.935768 5.612431 4.021423 15 H 4.919529 1.800463 5.560749 3.716436 1.080576 16 H 4.600914 3.721766 6.002550 4.922960 2.699082 17 S 3.950832 4.500603 4.283025 3.971850 4.132400 18 O 3.783533 5.420212 4.705790 4.888691 4.816122 19 O 4.922188 3.905182 5.026059 3.983973 3.760023 11 12 13 14 15 11 C 0.000000 12 H 2.637422 0.000000 13 H 4.572702 2.492574 0.000000 14 H 1.080175 2.436483 4.763716 0.000000 15 H 2.698704 4.924033 6.002800 3.721757 0.000000 16 H 1.080288 3.717692 5.560352 1.800845 2.079603 17 S 4.493685 4.595967 4.576283 5.069944 4.648555 18 O 4.258467 3.913015 4.231781 4.543785 5.185190 19 O 4.775090 5.538771 5.700410 5.506981 4.176641 16 17 18 19 16 H 0.000000 17 S 4.875661 0.000000 18 O 4.823530 1.406114 0.000000 19 O 4.850531 1.406385 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874966 0.7384373 0.6840201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6135400529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 0.000072 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870870461E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 -0.000192242 0.000033157 0.000144477 2 6 -0.000210827 0.000015541 0.000157181 3 6 -0.000091639 0.000011006 0.000096670 4 6 -0.000039446 0.000013977 0.000054498 5 6 0.000019671 0.000008521 0.000032554 6 6 -0.000057991 -0.000009664 0.000079758 7 1 -0.000009901 0.000001433 0.000002715 8 1 -0.000028966 0.000000458 0.000008012 9 1 -0.000033155 0.000008699 0.000006988 10 6 -0.000049983 0.000011688 0.000040625 11 6 -0.000049034 0.000015756 0.000053103 12 1 0.000015915 -0.000008379 0.000008666 13 1 -0.000001237 -0.000003413 0.000006808 14 1 0.000000283 -0.000000722 0.000004315 15 1 0.000011445 0.000008588 0.000007541 16 1 -0.000007623 0.000006037 0.000006834 17 16 0.000270798 -0.000014969 -0.000359990 18 8 0.000291916 -0.000102428 -0.000263611 19 8 0.000162016 0.000004716 -0.000087143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359990 RMS 0.000100641 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026661506 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03412 # 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 -0.132363 1.339427 1.875088 2 6 0 -0.309733 0.005046 1.922804 3 6 0 -1.118642 -0.715198 0.923776 4 6 0 -1.746034 0.095415 -0.153486 5 6 0 -1.498926 1.547984 -0.132439 6 6 0 -0.742538 2.133733 0.815518 7 1 0 -0.805048 -2.648269 1.781381 8 1 0 0.460676 1.869791 2.618362 9 1 0 0.135907 -0.601950 2.711405 10 6 0 -1.262377 -2.048297 1.008152 11 6 0 -2.506479 -0.444519 -1.120518 12 1 0 -1.958121 2.128487 -0.933666 13 1 0 -0.561031 3.207123 0.826357 14 1 0 -2.962136 0.134774 -1.910186 15 1 0 -1.839134 -2.634990 0.307586 16 1 0 -2.724012 -1.500147 -1.193706 17 16 0 1.982287 -0.233532 -0.826002 18 8 0 1.565922 0.655428 -1.832749 19 8 0 2.107771 -1.621424 -0.636674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469661 1.473480 0.000000 4 C 2.875171 2.526283 1.487013 0.000000 5 C 2.437449 2.831760 2.526301 1.473588 0.000000 6 C 1.458055 2.438178 2.875688 2.469962 1.346792 7 H 4.045121 2.702854 2.137894 3.486684 4.663980 8 H 1.088778 2.134152 3.471028 3.962463 3.392714 9 H 2.130807 1.090381 2.186856 3.497945 3.922034 10 C 3.674940 2.441380 1.343477 2.485724 3.780230 11 C 4.218121 3.780160 2.485658 1.343487 2.441624 12 H 3.441672 3.922449 3.498765 2.187931 1.090783 13 H 2.184464 3.393913 3.962957 3.470886 2.133467 14 H 4.877202 4.663034 3.486010 2.136926 2.701579 15 H 4.600665 3.452215 2.141121 2.770626 4.219791 16 H 4.919077 4.219833 2.770756 2.141102 3.452278 17 S 3.773836 3.586951 3.592978 3.802744 3.971609 18 O 4.135224 4.247971 4.084596 3.755342 3.616767 19 O 4.482610 3.878229 3.696754 4.246507 4.827801 6 7 8 9 10 6 C 0.000000 7 H 4.878969 0.000000 8 H 2.183491 4.766074 0.000000 9 H 3.442385 2.436753 2.494722 0.000000 10 C 4.218615 1.080278 4.573085 2.635942 0.000000 11 C 3.675201 4.021492 5.304645 4.657319 2.941280 12 H 2.130098 5.614130 4.305160 5.012663 4.658351 13 H 1.088682 5.937780 2.458378 4.306759 5.305127 14 H 4.043750 5.101571 5.935796 5.612463 4.021402 15 H 4.919475 1.800439 5.560744 3.716502 1.080578 16 H 4.600902 3.721794 6.002548 4.922986 2.699078 17 S 3.965249 4.516486 4.313110 4.007256 4.145520 18 O 3.811521 5.440390 4.744326 4.926995 4.835299 19 O 4.932983 3.922489 5.049432 4.017114 3.774330 11 12 13 14 15 11 C 0.000000 12 H 2.637417 0.000000 13 H 4.572699 2.492589 0.000000 14 H 1.080176 2.436499 4.763749 0.000000 15 H 2.698702 4.923980 6.002746 3.721726 0.000000 16 H 1.080290 3.717686 5.560353 1.800837 2.079605 17 S 4.503363 4.595382 4.586597 5.075276 4.653523 18 O 4.278038 3.923918 4.255105 4.558551 5.196372 19 O 4.786493 5.539089 5.707699 5.514528 4.182941 16 17 18 19 16 H 0.000000 17 S 4.887614 0.000000 18 O 4.843388 1.406111 0.000000 19 O 4.865297 1.406355 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861806 0.7319701 0.6791084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2320910234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 0.000074 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421582733E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 -0.000181492 0.000032399 0.000132839 2 6 -0.000200039 0.000013404 0.000147039 3 6 -0.000083137 0.000009362 0.000091706 4 6 -0.000033424 0.000013223 0.000050249 5 6 0.000026459 0.000007114 0.000028956 6 6 -0.000048594 -0.000012972 0.000073753 7 1 -0.000009344 0.000001416 0.000002008 8 1 -0.000028396 0.000000178 0.000005983 9 1 -0.000032795 0.000009297 0.000004515 10 6 -0.000043195 0.000011423 0.000036396 11 6 -0.000044917 0.000014511 0.000050156 12 1 0.000016959 -0.000009489 0.000009846 13 1 -0.000000329 -0.000004111 0.000006521 14 1 0.000000563 -0.000001007 0.000004295 15 1 0.000012381 0.000009318 0.000008311 16 1 -0.000007136 0.000006664 0.000006617 17 16 0.000226153 -0.000006597 -0.000334117 18 8 0.000274871 -0.000100356 -0.000241263 19 8 0.000155412 0.000006222 -0.000083812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334117 RMS 0.000092839 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031742712 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33921 # 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 -0.145707 1.340958 1.886677 2 6 0 -0.324842 0.006852 1.935042 3 6 0 -1.125556 -0.714247 0.930051 4 6 0 -1.748685 0.096142 -0.149852 5 6 0 -1.497281 1.547999 -0.131160 6 6 0 -0.746147 2.134150 0.820714 7 1 0 -0.811348 -2.647734 1.786489 8 1 0 0.441653 1.871909 2.634025 9 1 0 0.113783 -0.599337 2.728180 10 6 0 -1.265442 -2.047952 1.011214 11 6 0 -2.509892 -0.443247 -1.116587 12 1 0 -1.949373 2.127687 -0.937011 13 1 0 -0.562022 3.207117 0.830246 14 1 0 -2.962560 0.135874 -1.908101 15 1 0 -1.835503 -2.635378 0.305795 16 1 0 -2.731362 -1.498215 -1.187486 17 16 0 1.988819 -0.234288 -0.834904 18 8 0 1.581257 0.651112 -1.848373 19 8 0 2.116998 -1.621346 -0.641482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469636 1.473476 0.000000 4 C 2.875162 2.526279 1.487014 0.000000 5 C 2.437474 2.831773 2.526283 1.473582 0.000000 6 C 1.458066 2.438159 2.875633 2.469931 1.346788 7 H 4.045093 2.702884 2.137893 3.486670 4.663910 8 H 1.088775 2.134135 3.471004 3.962436 3.392731 9 H 2.130776 1.090378 2.186877 3.497934 3.922040 10 C 3.674908 2.441394 1.343475 2.485706 3.780163 11 C 4.218099 3.780142 2.485670 1.343486 2.441621 12 H 3.441710 3.922465 3.498740 2.187937 1.090789 13 H 2.184471 3.393896 3.962906 3.470869 2.133467 14 H 4.877215 4.663041 3.486029 2.136939 2.701603 15 H 4.600635 3.452234 2.141137 2.770623 4.219712 16 H 4.919044 4.219804 2.770773 2.141100 3.452275 17 S 3.800606 3.617150 3.611753 3.814108 3.978027 18 O 4.172396 4.285150 4.112259 3.779084 3.637392 19 O 4.504073 3.905392 3.715737 4.258518 4.834066 6 7 8 9 10 6 C 0.000000 7 H 4.878871 0.000000 8 H 2.183514 4.766079 0.000000 9 H 3.442361 2.436920 2.494679 0.000000 10 C 4.218522 1.080274 4.573074 2.636042 0.000000 11 C 3.675175 4.021525 5.304589 4.657281 2.941304 12 H 2.130116 5.614017 4.305197 5.012673 4.658250 13 H 1.088693 5.937663 2.458406 4.306734 5.305026 14 H 4.043764 5.101586 5.935772 5.612443 4.021406 15 H 4.919373 1.800416 5.560731 3.716601 1.080580 16 H 4.600872 3.721878 6.002475 4.922933 2.699150 17 S 3.978770 4.531816 4.343185 4.042844 4.157853 18 O 3.839301 5.460692 4.783401 4.966078 4.854470 19 O 4.943619 3.940016 5.073318 4.051172 3.788707 11 12 13 14 15 11 C 0.000000 12 H 2.637448 0.000000 13 H 4.572693 2.492611 0.000000 14 H 1.080178 2.436571 4.763786 0.000000 15 H 2.698780 4.923852 6.002629 3.721752 0.000000 16 H 1.080293 3.717715 5.560344 1.800829 2.079806 17 S 4.512362 4.593333 4.595953 5.079855 4.657453 18 O 4.297747 3.933980 4.278061 4.573325 5.207274 19 O 4.798099 5.538768 5.714646 5.522142 4.189017 16 17 18 19 16 H 0.000000 17 S 4.899177 0.000000 18 O 4.863646 1.406115 0.000000 19 O 4.880561 1.406332 2.628244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849543 0.7256760 0.6743090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8582091731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000457 0.000073 0.000488 Rot= 1.000000 -0.000005 0.000076 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932856285E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-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 -0.000171314 0.000031867 0.000121471 2 6 -0.000189619 0.000011428 0.000137060 3 6 -0.000075099 0.000007821 0.000087001 4 6 -0.000028030 0.000012638 0.000046262 5 6 0.000032097 0.000005900 0.000025968 6 6 -0.000040279 -0.000016036 0.000068411 7 1 -0.000008808 0.000001407 0.000001322 8 1 -0.000027854 -0.000000084 0.000003958 9 1 -0.000032421 0.000009921 0.000001995 10 6 -0.000036869 0.000011392 0.000032392 11 6 -0.000041016 0.000013369 0.000047285 12 1 0.000017850 -0.000010586 0.000011121 13 1 0.000000452 -0.000004804 0.000006313 14 1 0.000000811 -0.000001279 0.000004278 15 1 0.000013269 0.000010093 0.000009134 16 1 -0.000006617 0.000007315 0.000006385 17 16 0.000186117 0.000000195 -0.000310897 18 8 0.000258525 -0.000098471 -0.000219053 19 8 0.000148803 0.000007915 -0.000080406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310897 RMS 0.000085730 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037569965 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64431 # 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 -0.159166 1.342490 1.898351 2 6 0 -0.340197 0.008679 1.947424 3 6 0 -1.132379 -0.713317 0.936340 4 6 0 -1.751110 0.096834 -0.146270 5 6 0 -1.495096 1.547911 -0.130074 6 6 0 -0.749387 2.134484 0.825792 7 1 0 -0.817449 -2.647218 1.791571 8 1 0 0.422279 1.874070 2.649861 9 1 0 0.091048 -0.596647 2.745250 10 6 0 -1.268210 -2.047634 1.014205 11 6 0 -2.513244 -0.441953 -1.112606 12 1 0 -1.939730 2.126712 -0.940705 13 1 0 -0.562427 3.206984 0.833926 14 1 0 -2.962825 0.136987 -1.906013 15 1 0 -1.831287 -2.635809 0.303817 16 1 0 -2.738913 -1.496194 -1.181068 17 16 0 1.994677 -0.235004 -0.843652 18 8 0 1.596653 0.646795 -1.864043 19 8 0 2.126513 -1.621168 -0.646436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437501 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 4.045059 2.702933 2.137890 3.486656 4.663800 8 H 1.088772 2.134121 3.470978 3.962390 3.392749 9 H 2.130750 1.090375 2.186902 3.497906 3.922049 10 C 3.674865 2.441420 1.343471 2.485686 3.780053 11 C 4.218030 3.780078 2.485680 1.343482 2.441630 12 H 3.441751 3.922482 3.498697 2.187947 1.090794 13 H 2.184480 3.393879 3.962839 3.470848 2.133469 14 H 4.877184 4.663005 3.486046 2.136951 2.701647 15 H 4.600586 3.452262 2.141152 2.770621 4.219574 16 H 4.918947 4.219709 2.770787 2.141098 3.452281 17 S 3.827023 3.647071 3.629825 3.824575 3.983277 18 O 4.209810 4.322715 4.140008 3.802726 3.657536 19 O 4.525874 3.933087 3.734936 4.270557 4.840015 6 7 8 9 10 6 C 0.000000 7 H 4.878733 0.000000 8 H 2.183540 4.766092 0.000000 9 H 3.442343 2.437152 2.494645 0.000000 10 C 4.218387 1.080270 4.573061 2.636184 0.000000 11 C 3.675134 4.021586 5.304472 4.657179 2.941368 12 H 2.130138 5.613845 4.305239 5.012685 4.658088 13 H 1.088703 5.937490 2.458440 4.306715 5.304869 14 H 4.043768 5.101623 5.935687 5.612362 4.021437 15 H 4.919214 1.800392 5.560710 3.716739 1.080582 16 H 4.600818 3.722024 6.002319 4.922788 2.699311 17 S 3.991417 4.546562 4.373244 4.078579 4.169375 18 O 3.866826 5.481052 4.822934 5.005854 4.873572 19 O 4.954108 3.957723 5.097713 4.086110 3.803123 11 12 13 14 15 11 C 0.000000 12 H 2.637520 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080180 2.436709 4.763828 0.000000 15 H 2.698948 4.923637 6.002437 3.721843 0.000000 16 H 1.080295 3.717784 5.560321 1.800822 2.080238 17 S 4.520677 4.589846 4.604382 5.083681 4.660316 18 O 4.317556 3.943186 4.300608 4.588084 5.217843 19 O 4.809908 5.537827 5.721269 5.529829 4.194838 16 17 18 19 16 H 0.000000 17 S 4.910328 0.000000 18 O 4.884259 1.406126 0.000000 19 O 4.896306 1.406316 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838271 0.7195547 0.6696212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4922278528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 0.000077 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407293886E-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 -0.000161719 0.000031541 0.000110428 2 6 -0.000179619 0.000009606 0.000127291 3 6 -0.000067546 0.000006383 0.000082584 4 6 -0.000023218 0.000012193 0.000042511 5 6 0.000036700 0.000004876 0.000023534 6 6 -0.000032978 -0.000018880 0.000063671 7 1 -0.000008305 0.000001408 0.000000667 8 1 -0.000027342 -0.000000332 0.000001939 9 1 -0.000032037 0.000010555 -0.000000536 10 6 -0.000031020 0.000011576 0.000028629 11 6 -0.000037326 0.000012311 0.000044501 12 1 0.000018607 -0.000011670 0.000012477 13 1 0.000001118 -0.000005491 0.000006174 14 1 0.000001030 -0.000001543 0.000004269 15 1 0.000014113 0.000010908 0.000010006 16 1 -0.000006070 0.000007986 0.000006138 17 16 0.000150856 0.000005263 -0.000290115 18 8 0.000242618 -0.000096532 -0.000197196 19 8 0.000142137 0.000009844 -0.000076972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290115 RMS 0.000079270 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044136629 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94941 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 0.167925 1.284042 1.599715 2 6 0 0.235158 -0.102510 1.458112 3 6 0 -0.823185 -0.804005 0.698647 4 6 0 -1.466591 -0.000632 -0.374403 5 6 0 -0.928105 1.379190 -0.532261 6 6 0 -0.438950 2.052256 0.597557 7 1 0 -0.693162 -2.655695 1.751654 8 1 0 0.687588 1.778160 2.421346 9 1 0 0.778866 -0.700570 2.190042 10 6 0 -1.164548 -2.071122 0.975513 11 6 0 -2.454266 -0.447864 -1.161068 12 1 0 -1.228169 1.934350 -1.423862 13 1 0 -0.393947 3.135221 0.621064 14 1 0 -2.907671 0.142292 -1.944598 15 1 0 -1.929433 -2.615567 0.442868 16 1 0 -2.878867 -1.439366 -1.077093 17 16 0 1.568332 -0.124074 -0.414297 18 8 0 0.727362 0.819924 -1.190967 19 8 0 1.833435 -1.512700 -0.615893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395384 0.000000 3 C 2.480758 1.479517 0.000000 4 C 2.866909 2.502886 1.486881 0.000000 5 C 2.399095 2.740474 2.508482 1.489562 0.000000 6 C 1.400989 2.416194 2.883762 2.493010 1.403132 7 H 4.035602 2.732527 2.134125 3.488218 4.642388 8 H 1.090541 2.160887 3.452202 3.952315 3.390197 9 H 2.158800 1.090420 2.191238 3.479707 3.827543 10 C 3.663637 2.463232 1.341182 2.490066 3.772789 11 C 4.182979 3.769930 2.499160 1.339538 2.462254 12 H 3.393228 3.820458 3.488215 2.214129 1.092334 13 H 2.168023 3.402841 3.963303 3.460505 2.167748 14 H 4.829600 4.638506 3.496756 2.136037 2.728240 15 H 4.576478 3.468664 2.137981 2.778495 4.232212 16 H 4.885202 4.232210 2.789761 2.135007 3.470818 17 S 2.828457 2.298637 2.724023 3.037694 2.916490 18 O 2.883796 2.847941 2.934618 2.480629 1.867416 19 O 3.937589 2.973991 3.047604 3.637971 3.999515 6 7 8 9 10 6 C 0.000000 7 H 4.854005 0.000000 8 H 2.161116 4.691911 0.000000 9 H 3.405457 2.486276 2.491172 0.000000 10 C 4.203759 1.079965 4.509746 2.670271 0.000000 11 C 3.661265 4.057087 5.259289 4.663361 2.977133 12 H 2.173224 5.607018 4.298854 4.902173 4.669567 13 H 1.084155 5.907832 2.500469 4.307026 5.274985 14 H 4.025555 5.137612 5.887565 5.603233 4.057675 15 H 4.902452 1.800804 5.483430 3.748961 1.079436 16 H 4.577016 3.776053 5.942319 4.959738 2.747945 17 S 3.128808 4.026761 3.526340 2.781759 3.631969 18 O 2.465308 4.770413 3.737459 3.707529 4.078125 19 O 4.398307 3.646287 4.622504 3.105631 3.439812 11 12 13 14 15 11 C 0.000000 12 H 2.692085 0.000000 13 H 4.501046 2.513910 0.000000 14 H 1.080639 2.510651 4.675367 0.000000 15 H 2.747179 4.967716 5.954917 3.776603 0.000000 16 H 1.081857 3.771872 5.475895 1.804172 2.143631 17 S 4.104120 3.616179 3.942780 4.737866 4.379113 18 O 3.425046 2.262806 3.146647 3.773674 4.640105 19 O 4.451457 4.680640 5.300421 5.194472 4.061584 16 17 18 19 16 H 0.000000 17 S 4.684749 0.000000 18 O 4.257024 1.483772 0.000000 19 O 4.735385 1.428007 2.644852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978540 1.1073861 0.9394713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8887107994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= 0.018475 -0.004399 -0.014415 Rot= 0.999996 0.000925 -0.002613 0.000952 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907910414287E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257256 0.001366474 -0.000538042 2 6 0.002871134 -0.001045223 -0.003507476 3 6 0.000018658 -0.000192527 0.000053958 4 6 0.000020195 -0.000350181 -0.000213311 5 6 0.005352314 -0.002571815 -0.003262274 6 6 0.001049379 -0.000015249 0.001268141 7 1 0.000011163 -0.000006428 0.000000039 8 1 -0.000279713 -0.000108365 0.000123232 9 1 0.000059304 0.000025384 -0.000091427 10 6 -0.000117233 -0.000009852 0.000181835 11 6 -0.000150921 0.000215784 0.000117912 12 1 0.000173529 -0.000032855 -0.000101313 13 1 -0.000318738 -0.000080920 0.000072775 14 1 0.000028496 0.000001850 -0.000019833 15 1 -0.000038292 0.000007005 0.000047773 16 1 -0.000085988 0.000064853 0.000067489 17 16 -0.001628419 0.000040999 0.004312183 18 8 -0.006066522 0.002663554 0.001567732 19 8 -0.000641090 0.000027512 -0.000079394 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066522 RMS 0.001573515 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 = 0.000006341 at pt 43 Maximum DWI gradient std dev = 0.036243772 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 0.166852 1.288627 1.597348 2 6 0 0.247629 -0.105736 1.442831 3 6 0 -0.823325 -0.804714 0.698912 4 6 0 -1.466369 -0.002291 -0.375025 5 6 0 -0.904330 1.368720 -0.545489 6 6 0 -0.434863 2.051585 0.602005 7 1 0 -0.692502 -2.656104 1.751385 8 1 0 0.675061 1.774433 2.430829 9 1 0 0.782268 -0.699469 2.184945 10 6 0 -1.165146 -2.071352 0.976228 11 6 0 -2.455117 -0.447074 -1.160753 12 1 0 -1.216781 1.931493 -1.429137 13 1 0 -0.410305 3.134795 0.625184 14 1 0 -2.906296 0.142339 -1.946145 15 1 0 -1.931334 -2.615325 0.445296 16 1 0 -2.883607 -1.436903 -1.073481 17 16 0 1.565473 -0.123632 -0.407451 18 8 0 0.707857 0.828139 -1.185510 19 8 0 1.831404 -1.512877 -0.616181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405222 0.000000 3 C 2.483891 1.479503 0.000000 4 C 2.867775 2.500619 1.486853 0.000000 5 C 2.396997 2.730284 2.505776 1.491515 0.000000 6 C 1.390997 2.413880 2.884223 2.497399 1.415432 7 H 4.040188 2.735586 2.133649 3.487580 4.638934 8 H 1.090402 2.166535 3.449159 3.951619 3.393752 9 H 2.162530 1.090455 2.190274 3.477913 3.818022 10 C 3.667351 2.465218 1.340939 2.489505 3.770642 11 C 4.182642 3.768289 2.499802 1.338963 2.465887 12 H 3.389296 3.813529 3.488587 2.216522 1.093240 13 H 2.164843 3.406239 3.961787 3.457889 2.175674 14 H 4.828514 4.636156 3.497428 2.136053 2.733809 15 H 4.579350 3.470013 2.137830 2.777961 4.231903 16 H 4.885400 4.231840 2.790305 2.134131 3.473878 17 S 2.823090 2.271691 2.719240 3.034443 2.888962 18 O 2.872113 2.827032 2.926051 2.464499 1.816866 19 O 3.939399 2.954305 3.046071 3.635290 3.974020 6 7 8 9 10 6 C 0.000000 7 H 4.852813 0.000000 8 H 2.157161 4.686313 0.000000 9 H 3.399324 2.488241 2.488401 0.000000 10 C 4.203804 1.079905 4.504696 2.671232 0.000000 11 C 3.664975 4.057976 5.256669 4.662410 2.978085 12 H 2.179761 5.606839 4.301520 4.896913 4.670248 13 H 1.083736 5.906139 2.507780 4.307745 5.272284 14 H 4.030667 5.138471 5.886234 5.601790 4.058607 15 H 4.903472 1.800620 5.477738 3.749736 1.079277 16 H 4.579645 3.777203 5.937759 4.959818 2.748989 17 S 3.122806 4.021497 3.528643 2.768667 3.628286 18 O 2.449049 4.767211 3.738242 3.701228 4.072873 19 O 4.396058 3.644508 4.629018 3.099779 3.439037 11 12 13 14 15 11 C 0.000000 12 H 2.695012 0.000000 13 H 4.494509 2.513677 0.000000 14 H 1.080652 2.514524 4.668672 0.000000 15 H 2.748646 4.969672 5.950610 3.778128 0.000000 16 H 1.082119 3.775035 5.468373 1.804455 2.145271 17 S 4.103319 3.606705 3.948086 4.736564 4.377599 18 O 3.410452 2.231810 3.138400 3.756459 4.634900 19 O 4.450478 4.670761 5.307268 5.191757 4.062059 16 17 18 19 16 H 0.000000 17 S 4.686426 0.000000 18 O 4.247537 1.498916 0.000000 19 O 4.737744 1.429786 2.658354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995855 1.1124645 0.9419984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1665456693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000199 -0.000030 0.000090 Rot= 1.000000 -0.000020 0.000044 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754903774060E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 -0.000408535 0.002484152 -0.000961026 2 6 0.006398318 -0.001869547 -0.007838520 3 6 -0.000119101 -0.000389670 0.000136432 4 6 0.000029913 -0.000798572 -0.000347275 5 6 0.012116193 -0.005476018 -0.006909180 6 6 0.002050356 -0.000091975 0.002279476 7 1 0.000031272 -0.000022492 -0.000008804 8 1 -0.000598914 -0.000213410 0.000353166 9 1 0.000147038 0.000057406 -0.000227125 10 6 -0.000277218 -0.000077704 0.000378813 11 6 -0.000398527 0.000409925 0.000201836 12 1 0.000438220 -0.000117689 -0.000188202 13 1 -0.000725794 -0.000102011 0.000169753 14 1 0.000064879 -0.000000537 -0.000057807 15 1 -0.000087932 0.000009548 0.000098353 16 1 -0.000197118 0.000120174 0.000147420 17 16 -0.003607584 0.000313491 0.009625939 18 8 -0.013457764 0.005883447 0.003340573 19 8 -0.001397702 -0.000118517 -0.000193821 ------------------------------------------------------------------- Cartesian Forces: Max 0.013457764 RMS 0.003466093 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 = 0.000004245 at pt 70 Maximum DWI gradient std dev = 0.011254647 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61011 # 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 0.165961 1.293301 1.595330 2 6 0 0.260041 -0.109139 1.427559 3 6 0 -0.823673 -0.805395 0.699223 4 6 0 -1.466364 -0.003844 -0.375546 5 6 0 -0.880718 1.358164 -0.558731 6 6 0 -0.430882 2.051155 0.606453 7 1 0 -0.691780 -2.656587 1.751058 8 1 0 0.661984 1.770335 2.440724 9 1 0 0.785564 -0.698407 2.179913 10 6 0 -1.165712 -2.071574 0.976938 11 6 0 -2.455947 -0.446330 -1.160421 12 1 0 -1.207005 1.928909 -1.433565 13 1 0 -0.427329 3.134212 0.629254 14 1 0 -2.904901 0.142358 -1.947638 15 1 0 -1.933177 -2.615108 0.447589 16 1 0 -2.888150 -1.434521 -1.070150 17 16 0 1.562913 -0.123370 -0.400383 18 8 0 0.688280 0.836788 -1.180917 19 8 0 1.829400 -1.513223 -0.616480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415569 0.000000 3 C 2.487350 1.479758 0.000000 4 C 2.869045 2.498549 1.486830 0.000000 5 C 2.395771 2.720231 2.503336 1.493855 0.000000 6 C 1.381463 2.412148 2.884921 2.501912 1.428370 7 H 4.044946 2.738633 2.133229 3.487044 4.635629 8 H 1.090088 2.172668 3.445924 3.950817 3.398021 9 H 2.166228 1.090618 2.189414 3.476200 3.808694 10 C 3.671259 2.467181 1.340644 2.488998 3.768634 11 C 4.182688 3.766686 2.500304 1.338319 2.469732 12 H 3.385740 3.806822 3.488860 2.218604 1.094325 13 H 2.162000 3.410145 3.960111 3.454939 2.184311 14 H 4.827782 4.633795 3.497944 2.135939 2.739446 15 H 4.582505 3.471372 2.137611 2.777439 4.231695 16 H 4.886040 4.231583 2.790796 2.133257 3.477128 17 S 2.818032 2.244783 2.714790 3.031736 2.862053 18 O 2.861602 2.807545 2.918508 2.449035 1.766551 19 O 3.941537 2.934696 3.044814 3.632952 3.948790 6 7 8 9 10 6 C 0.000000 7 H 4.851909 0.000000 8 H 2.153548 4.680381 0.000000 9 H 3.393465 2.490167 2.485555 0.000000 10 C 4.204060 1.079868 4.499268 2.672118 0.000000 11 C 3.668809 4.058846 5.253889 4.661412 2.978997 12 H 2.186089 5.606608 4.304461 4.891865 4.670770 13 H 1.083303 5.904382 2.515589 4.308667 5.269373 14 H 4.035796 5.139295 5.884785 5.600275 4.059484 15 H 4.904705 1.800505 5.471706 3.750498 1.079186 16 H 4.582477 3.778452 5.933025 4.959933 2.750127 17 S 3.117289 4.016159 3.531244 2.755516 3.624625 18 O 2.433496 4.764946 3.740118 3.696141 4.068438 19 O 4.394227 3.642646 4.635852 3.094081 3.438232 11 12 13 14 15 11 C 0.000000 12 H 2.697448 0.000000 13 H 4.487595 2.513140 0.000000 14 H 1.080659 2.517714 4.661536 0.000000 15 H 2.750014 4.971333 5.946028 3.779547 0.000000 16 H 1.082344 3.777694 5.460488 1.804664 2.146926 17 S 4.102827 3.598855 3.953865 4.735606 4.376124 18 O 3.396023 2.201969 3.130409 3.739123 4.630297 19 O 4.449531 4.662152 5.314445 5.189079 4.062435 16 17 18 19 16 H 0.000000 17 S 4.688247 0.000000 18 O 4.238155 1.515294 0.000000 19 O 4.739967 1.431575 2.672694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010844 1.1172359 0.9443124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4240755704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000226 -0.000034 0.000099 Rot= 1.000000 -0.000025 0.000044 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484194054548E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444083 0.003512749 -0.001213929 2 6 0.009976827 -0.002684013 -0.012252009 3 6 -0.000356377 -0.000574263 0.000215736 4 6 -0.000052442 -0.001201271 -0.000428805 5 6 0.018844909 -0.008379956 -0.010461422 6 6 0.002945210 -0.000104560 0.003177806 7 1 0.000054979 -0.000041439 -0.000020485 8 1 -0.000946796 -0.000337525 0.000617983 9 1 0.000238687 0.000079874 -0.000360145 10 6 -0.000429255 -0.000142378 0.000596040 11 6 -0.000661087 0.000590818 0.000299599 12 1 0.000614375 -0.000180647 -0.000244699 13 1 -0.001178715 -0.000127268 0.000264945 14 1 0.000102976 -0.000003332 -0.000094307 15 1 -0.000137504 0.000014128 0.000150650 16 1 -0.000303820 0.000178542 0.000218306 17 16 -0.005237285 0.000408093 0.015451883 18 8 -0.020853737 0.009385320 0.004425600 19 8 -0.002176862 -0.000392870 -0.000342747 ------------------------------------------------------------------- Cartesian Forces: Max 0.020853737 RMS 0.005373254 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 = 0.000004327 at pt 26 Maximum DWI gradient std dev = 0.006972336 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # 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 0.165339 1.297702 1.593708 2 6 0 0.272588 -0.112499 1.412131 3 6 0 -0.824171 -0.806083 0.699482 4 6 0 -1.466459 -0.005329 -0.376025 5 6 0 -0.857176 1.347670 -0.571783 6 6 0 -0.427174 2.050871 0.610539 7 1 0 -0.690928 -2.657184 1.750654 8 1 0 0.648184 1.765722 2.451090 9 1 0 0.789255 -0.697437 2.174460 10 6 0 -1.166257 -2.071772 0.977706 11 6 0 -2.456798 -0.445587 -1.160045 12 1 0 -1.198404 1.926397 -1.437275 13 1 0 -0.445237 3.133348 0.633277 14 1 0 -2.903384 0.142368 -1.949144 15 1 0 -1.935168 -2.614816 0.449967 16 1 0 -2.892764 -1.432039 -1.066906 17 16 0 1.560515 -0.123182 -0.392979 18 8 0 0.668738 0.845687 -1.177106 19 8 0 1.827327 -1.513665 -0.616830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425882 0.000000 3 C 2.490920 1.480475 0.000000 4 C 2.870628 2.496653 1.486760 0.000000 5 C 2.395284 2.710051 2.501170 1.496714 0.000000 6 C 1.372938 2.410889 2.885776 2.506269 1.441277 7 H 4.049561 2.741967 2.132907 3.486624 4.632516 8 H 1.089626 2.179042 3.442403 3.949800 3.402740 9 H 2.169591 1.090983 2.188723 3.474513 3.799349 10 C 3.675046 2.469363 1.340299 2.488553 3.766833 11 C 4.183039 3.765181 2.500654 1.337641 2.473988 12 H 3.382590 3.800004 3.488872 2.220287 1.095645 13 H 2.159821 3.414295 3.958168 3.451504 2.193288 14 H 4.827387 4.631407 3.498272 2.135713 2.745332 15 H 4.585637 3.472972 2.137309 2.776936 4.231706 16 H 4.886957 4.231579 2.791241 2.132407 3.480739 17 S 2.812890 2.217497 2.710452 3.029315 2.835596 18 O 2.852217 2.789123 2.911821 2.434138 1.716629 19 O 3.943661 2.914989 3.043647 3.630715 3.923751 6 7 8 9 10 6 C 0.000000 7 H 4.851310 0.000000 8 H 2.150659 4.673963 0.000000 9 H 3.388030 2.492220 2.482655 0.000000 10 C 4.204431 1.079857 4.493263 2.673022 0.000000 11 C 3.672417 4.059756 5.250819 4.660388 2.979925 12 H 2.191765 5.606214 4.307562 4.886709 4.671031 13 H 1.082867 5.902470 2.523968 4.309772 5.266097 14 H 4.040542 5.140132 5.883109 5.598658 4.060354 15 H 4.905962 1.800475 5.465099 3.751359 1.079179 16 H 4.585151 3.779908 5.927924 4.960177 2.751458 17 S 3.111987 4.010652 3.533983 2.741597 3.620921 18 O 2.418506 4.763462 3.743087 3.691714 4.064725 19 O 4.392622 3.640635 4.642940 3.087899 3.437379 11 12 13 14 15 11 C 0.000000 12 H 2.699393 0.000000 13 H 4.480085 2.512206 0.000000 14 H 1.080652 2.520264 4.653746 0.000000 15 H 2.751325 4.972638 5.940950 3.780905 0.000000 16 H 1.082510 3.779831 5.451951 1.804775 2.148688 17 S 4.102577 3.592069 3.959953 4.734825 4.374769 18 O 3.381812 2.172980 3.122791 3.721660 4.626313 19 O 4.448550 4.654267 5.321846 5.186244 4.062875 16 17 18 19 16 H 0.000000 17 S 4.690307 0.000000 18 O 4.229004 1.532589 0.000000 19 O 4.742203 1.433437 2.687522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024820 1.1217854 0.9464856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6706586441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000252 -0.000041 0.000106 Rot= 1.000000 -0.000031 0.000043 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107152174229E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297789 0.004066204 -0.001209579 2 6 0.013068606 -0.003278006 -0.016023164 3 6 -0.000572290 -0.000742227 0.000190970 4 6 -0.000099224 -0.001496249 -0.000509875 5 6 0.024139836 -0.010621705 -0.013141029 6 6 0.003468363 -0.000081342 0.003602774 7 1 0.000083746 -0.000062293 -0.000035623 8 1 -0.001271421 -0.000472221 0.000858654 9 1 0.000358139 0.000087734 -0.000516381 10 6 -0.000544875 -0.000172717 0.000851388 11 6 -0.000909685 0.000776272 0.000423932 12 1 0.000707254 -0.000232558 -0.000264748 13 1 -0.001598021 -0.000174460 0.000336537 14 1 0.000144566 -0.000003115 -0.000128055 15 1 -0.000194306 0.000028970 0.000212854 16 1 -0.000409245 0.000239657 0.000282527 17 16 -0.006465615 0.000460821 0.020969421 18 8 -0.026652342 0.012281524 0.004636733 19 8 -0.002955697 -0.000604289 -0.000537337 ------------------------------------------------------------------- Cartesian Forces: Max 0.026652342 RMS 0.006928515 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 = 0.000008480 at pt 27 Maximum DWI gradient std dev = 0.005790774 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # 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 0.165027 1.301595 1.592459 2 6 0 0.285478 -0.115701 1.396339 3 6 0 -0.824733 -0.806805 0.699607 4 6 0 -1.466546 -0.006772 -0.376517 5 6 0 -0.833794 1.337362 -0.584495 6 6 0 -0.423828 2.050638 0.614068 7 1 0 -0.689878 -2.657912 1.750151 8 1 0 0.633485 1.760411 2.461970 9 1 0 0.793815 -0.696634 2.168101 10 6 0 -1.166790 -2.071931 0.978596 11 6 0 -2.457710 -0.444791 -1.159600 12 1 0 -1.190698 1.923828 -1.440393 13 1 0 -0.464219 3.132045 0.637239 14 1 0 -2.901655 0.142400 -1.950727 15 1 0 -1.937505 -2.614343 0.452682 16 1 0 -2.897717 -1.429283 -1.063549 17 16 0 1.558171 -0.122999 -0.385081 18 8 0 0.649391 0.854675 -1.174096 19 8 0 1.825076 -1.514114 -0.617268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435863 0.000000 3 C 2.494426 1.481765 0.000000 4 C 2.872408 2.494889 1.486613 0.000000 5 C 2.395423 2.699604 2.499290 1.500109 0.000000 6 C 1.365674 2.409998 2.886698 2.510271 1.453749 7 H 4.053816 2.745785 2.132704 3.486326 4.629632 8 H 1.089042 2.185515 3.438447 3.948427 3.407759 9 H 2.172477 1.091561 2.188220 3.472783 3.789859 10 C 3.678484 2.471928 1.339919 2.488186 3.765291 11 C 4.183592 3.763801 2.500863 1.336969 2.478693 12 H 3.379846 3.792865 3.488537 2.221518 1.097217 13 H 2.158458 3.418499 3.955806 3.447396 2.202296 14 H 4.827260 4.628961 3.498409 2.135399 2.751468 15 H 4.588497 3.474960 2.136920 2.776472 4.232007 16 H 4.887993 4.231935 2.791677 2.131619 3.484766 17 S 2.807309 2.189350 2.705987 3.026961 2.809611 18 O 2.843972 2.771497 2.905911 2.419796 1.667469 19 O 3.945488 2.894915 3.042356 3.628334 3.898919 6 7 8 9 10 6 C 0.000000 7 H 4.850970 0.000000 8 H 2.148694 4.666857 0.000000 9 H 3.383072 2.494521 2.479744 0.000000 10 C 4.204813 1.079868 4.486450 2.674011 0.000000 11 C 3.675560 4.060762 5.247301 4.659338 2.980930 12 H 2.196584 5.605598 4.310776 4.881223 4.670993 13 H 1.082409 5.900262 2.532978 4.311029 5.262271 14 H 4.044648 5.141032 5.881077 5.596894 4.061275 15 H 4.907068 1.800527 5.457627 3.752383 1.079258 16 H 4.587415 3.781665 5.922231 4.960619 2.753083 17 S 3.106657 4.004837 3.536661 2.726176 3.617093 18 O 2.404092 4.762681 3.747210 3.687506 4.061726 19 O 4.391038 3.638398 4.650172 3.080593 3.436452 11 12 13 14 15 11 C 0.000000 12 H 2.700837 0.000000 13 H 4.471733 2.510800 0.000000 14 H 1.080631 2.522162 4.645066 0.000000 15 H 2.752639 4.973575 5.935116 3.782274 0.000000 16 H 1.082615 3.781438 5.442454 1.804796 2.150658 17 S 4.102527 3.586010 3.966171 4.734103 4.373601 18 O 3.367922 2.144745 3.115683 3.704108 4.623042 19 O 4.447452 4.646705 5.329301 5.183062 4.063534 16 17 18 19 16 H 0.000000 17 S 4.692722 0.000000 18 O 4.220268 1.550572 0.000000 19 O 4.744590 1.435392 2.702490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038993 1.1261797 0.9485750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9134365190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 0.000041 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345318563291E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005421 0.003952137 -0.001029449 2 6 0.015326233 -0.003494196 -0.018725241 3 6 -0.000661368 -0.000881133 0.000025029 4 6 -0.000038059 -0.001658350 -0.000607934 5 6 0.026966347 -0.011731868 -0.014403035 6 6 0.003514857 -0.000121599 0.003438371 7 1 0.000117006 -0.000081958 -0.000052909 8 1 -0.001530250 -0.000606939 0.001032167 9 1 0.000509372 0.000076637 -0.000694391 10 6 -0.000614876 -0.000149108 0.001143569 11 6 -0.001130772 0.000973956 0.000568776 12 1 0.000720430 -0.000269863 -0.000253860 13 1 -0.001923239 -0.000244352 0.000376476 14 1 0.000186843 0.000001465 -0.000157152 15 1 -0.000260152 0.000057222 0.000289724 16 1 -0.000510206 0.000302765 0.000341492 17 16 -0.007303984 0.000610724 0.025560717 18 8 -0.029647616 0.013896331 0.003926088 19 8 -0.003715146 -0.000631871 -0.000778438 ------------------------------------------------------------------- Cartesian Forces: Max 0.029647616 RMS 0.007879174 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 = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919723 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52534 # 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 0.165027 1.304835 1.591492 2 6 0 0.298969 -0.118699 1.379877 3 6 0 -0.825256 -0.807585 0.699523 4 6 0 -1.466532 -0.008194 -0.377069 5 6 0 -0.810859 1.327376 -0.596726 6 6 0 -0.420884 2.050341 0.616972 7 1 0 -0.688541 -2.658777 1.749525 8 1 0 0.617651 1.754162 2.473408 9 1 0 0.799700 -0.696078 2.160343 10 6 0 -1.167322 -2.072026 0.979683 11 6 0 -2.458728 -0.443878 -1.159055 12 1 0 -1.183784 1.921160 -1.443022 13 1 0 -0.484532 3.130116 0.641189 14 1 0 -2.899636 0.142498 -1.952448 15 1 0 -1.940402 -2.613565 0.456037 16 1 0 -2.903282 -1.426075 -1.059872 17 16 0 1.555789 -0.122759 -0.376470 18 8 0 0.630520 0.863573 -1.172019 19 8 0 1.822509 -1.514475 -0.617840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445396 0.000000 3 C 2.497716 1.483687 0.000000 4 C 2.874241 2.493203 1.486375 0.000000 5 C 2.396071 2.688830 2.497705 1.503963 0.000000 6 C 1.359691 2.409345 2.887572 2.513775 1.465545 7 H 4.057557 2.750239 2.132629 3.486153 4.627016 8 H 1.088366 2.192025 3.433831 3.946509 3.412991 9 H 2.174868 1.092349 2.187901 3.470944 3.780171 10 C 3.681392 2.475005 1.339518 2.487911 3.764049 11 C 4.184207 3.762553 2.500965 1.336329 2.483753 12 H 3.377488 3.785279 3.487850 2.222299 1.099032 13 H 2.157928 3.422621 3.952846 3.442407 2.211062 14 H 4.827286 4.626411 3.498379 2.135021 2.757700 15 H 4.590854 3.477444 2.136445 2.776072 4.232635 16 H 4.888979 4.232732 2.792166 2.130929 3.489159 17 S 2.800914 2.159715 2.701134 3.024491 2.784318 18 O 2.836968 2.754443 2.900815 2.406149 1.619768 19 O 3.946759 2.874063 3.040691 3.625554 3.874428 6 7 8 9 10 6 C 0.000000 7 H 4.850784 0.000000 8 H 2.147704 4.658774 0.000000 9 H 3.378555 2.497163 2.476858 0.000000 10 C 4.205072 1.079891 4.478510 2.675139 0.000000 11 C 3.678071 4.061918 5.243117 4.658257 2.982079 12 H 2.200519 5.604770 4.314103 4.875283 4.670686 13 H 1.081921 5.897569 2.542653 4.312405 5.257667 14 H 4.047962 5.142050 5.878518 5.594939 4.062317 15 H 4.907836 1.800642 5.448895 3.753608 1.079409 16 H 4.589071 3.783827 5.915652 4.961326 2.755104 17 S 3.101053 3.998532 3.539031 2.708466 3.613049 18 O 2.390473 4.762593 3.752660 3.683174 4.059532 19 O 4.389247 3.635824 4.657412 3.071517 3.435409 11 12 13 14 15 11 C 0.000000 12 H 2.701764 0.000000 13 H 4.462260 2.508877 0.000000 14 H 1.080606 2.523351 4.635250 0.000000 15 H 2.754038 4.974196 5.928213 3.783756 0.000000 16 H 1.082670 3.782520 5.431651 1.804750 2.152963 17 S 4.102670 3.580558 3.972372 4.733379 4.372703 18 O 3.354557 2.117459 3.109386 3.686600 4.620682 19 O 4.446131 4.639215 5.336649 5.179323 4.064568 16 17 18 19 16 H 0.000000 17 S 4.695634 0.000000 18 O 4.212223 1.569035 0.000000 19 O 4.747242 1.437454 2.717179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054597 1.1304688 0.9506249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1574976188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 0.000037 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831484212478E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338910 0.003233699 -0.000827757 2 6 0.016596725 -0.003343761 -0.020211022 3 6 -0.000552123 -0.000978901 -0.000267233 4 6 0.000132339 -0.001689629 -0.000714624 5 6 0.026759156 -0.011526650 -0.014096044 6 6 0.003132155 -0.000289365 0.002838854 7 1 0.000152964 -0.000096077 -0.000069617 8 1 -0.001696097 -0.000732223 0.001112675 9 1 0.000677151 0.000047074 -0.000876011 10 6 -0.000640976 -0.000060097 0.001460960 11 6 -0.001318551 0.001182515 0.000720418 12 1 0.000655902 -0.000282822 -0.000219615 13 1 -0.002117641 -0.000330949 0.000389412 14 1 0.000223425 0.000011098 -0.000178313 15 1 -0.000332237 0.000097880 0.000381699 16 1 -0.000598679 0.000363907 0.000393123 17 16 -0.007713436 0.000902456 0.028892596 18 8 -0.029253887 0.013919239 0.002324932 19 8 -0.004445102 -0.000427396 -0.001054433 ------------------------------------------------------------------- Cartesian Forces: Max 0.029253887 RMS 0.008128535 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004633014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83038 # 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 0.165327 1.307290 1.590659 2 6 0 0.313392 -0.121497 1.362328 3 6 0 -0.825603 -0.808451 0.699139 4 6 0 -1.466342 -0.009618 -0.377724 5 6 0 -0.788932 1.317916 -0.608308 6 6 0 -0.418385 2.049837 0.619274 7 1 0 -0.686793 -2.659772 1.748748 8 1 0 0.600369 1.746623 2.485450 9 1 0 0.807414 -0.695874 2.150645 10 6 0 -1.167868 -2.072009 0.981072 11 6 0 -2.459913 -0.442768 -1.158369 12 1 0 -1.177761 1.918454 -1.445227 13 1 0 -0.506511 3.127337 0.645274 14 1 0 -2.897262 0.142722 -1.954355 15 1 0 -1.944137 -2.612318 0.460449 16 1 0 -2.909756 -1.422208 -1.055659 17 16 0 1.553306 -0.122396 -0.366833 18 8 0 0.612600 0.872153 -1.171178 19 8 0 1.819429 -1.514640 -0.618610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454473 0.000000 3 C 2.500622 1.486283 0.000000 4 C 2.875956 2.491536 1.486040 0.000000 5 C 2.397119 2.677767 2.496438 1.508112 0.000000 6 C 1.354874 2.408800 2.888255 2.516659 1.476473 7 H 4.060625 2.755455 2.132682 3.486100 4.624732 8 H 1.087624 2.198553 3.428223 3.943786 3.418375 9 H 2.176816 1.093349 2.187759 3.468943 3.770344 10 C 3.683567 2.478706 1.339107 2.487744 3.763152 11 C 4.184704 3.761430 2.501006 1.335743 2.488926 12 H 3.375501 3.777207 3.486880 2.222679 1.101029 13 H 2.158169 3.426563 3.949070 3.436319 2.219287 14 H 4.827296 4.623688 3.498218 2.134597 2.763689 15 H 4.592444 3.480519 2.135890 2.775765 4.233613 16 H 4.889713 4.234052 2.792795 2.130364 3.493751 17 S 2.793253 2.127764 2.695585 3.021773 2.760233 18 O 2.831457 2.737794 2.896713 2.393552 1.574744 19 O 3.947179 2.851861 3.038316 3.622072 3.850588 6 7 8 9 10 6 C 0.000000 7 H 4.850584 0.000000 8 H 2.147653 4.649283 0.000000 9 H 3.374405 2.500215 2.474016 0.000000 10 C 4.205025 1.079919 4.468979 2.676451 0.000000 11 C 3.679800 4.063298 5.237956 4.657153 2.983457 12 H 2.203650 5.603808 4.317579 4.868873 4.670205 13 H 1.081411 5.894132 2.552999 4.313871 5.251986 14 H 4.050368 5.143259 5.875184 5.592754 4.063566 15 H 4.908037 1.800799 5.438337 3.755070 1.079618 16 H 4.589926 3.786532 5.907785 4.962389 2.757660 17 S 3.094926 3.991491 3.540740 2.687550 3.608687 18 O 2.378148 4.763285 3.759758 3.678474 4.058366 19 O 4.386988 3.632749 4.664455 3.059956 3.434180 11 12 13 14 15 11 C 0.000000 12 H 2.702141 0.000000 13 H 4.451355 2.506425 0.000000 14 H 1.080586 2.523711 4.624033 0.000000 15 H 2.755639 4.974618 5.919846 3.785495 0.000000 16 H 1.082687 3.783067 5.419144 1.804666 2.155775 17 S 4.103059 3.575853 3.978438 4.732660 4.372209 18 O 3.342083 2.091708 3.104475 3.669409 4.619594 19 O 4.444437 4.631693 5.343721 5.174769 4.066165 16 17 18 19 16 H 0.000000 17 S 4.699246 0.000000 18 O 4.205286 1.587774 0.000000 19 O 4.750237 1.439638 2.731034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072980 1.1346769 0.9526653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4051943057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000337 -0.000077 0.000117 Rot= 1.000000 -0.000048 0.000031 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130793954295E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 0.000641428 0.002092436 -0.000738120 2 6 0.016826258 -0.002939083 -0.020459297 3 6 -0.000214232 -0.001031449 -0.000652096 4 6 0.000359918 -0.001608774 -0.000809058 5 6 0.023470460 -0.010059267 -0.012381333 6 6 0.002419775 -0.000590489 0.002057824 7 1 0.000188945 -0.000100226 -0.000082465 8 1 -0.001750378 -0.000838409 0.001086986 9 1 0.000834224 0.000002875 -0.001031476 10 6 -0.000627565 0.000101296 0.001789201 11 6 -0.001472929 0.001388982 0.000864892 12 1 0.000518596 -0.000261633 -0.000170117 13 1 -0.002160519 -0.000422606 0.000388228 14 1 0.000245607 0.000026215 -0.000186515 15 1 -0.000404420 0.000148001 0.000485825 16 1 -0.000663022 0.000416136 0.000430852 17 16 -0.007580503 0.001322953 0.030785747 18 8 -0.025493743 0.012357061 -0.000030228 19 8 -0.005137901 -0.000004018 -0.001348852 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785747 RMS 0.007718840 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= -0.0008697004 Current lowest Hessian eigenvalue = 0.0001211970 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010574 at pt 19 Maximum DWI gradient std dev = 0.005029329 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13531 # 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 0.165913 1.308764 1.589754 2 6 0 0.329105 -0.124141 1.343224 3 6 0 -0.825566 -0.809446 0.698313 4 6 0 -1.465916 -0.011069 -0.378528 5 6 0 -0.768992 1.309327 -0.618987 6 6 0 -0.416438 2.048941 0.621036 7 1 0 -0.684449 -2.660859 1.747803 8 1 0 0.581361 1.737306 2.498041 9 1 0 0.817528 -0.696177 2.138413 10 6 0 -1.168442 -2.071796 0.982925 11 6 0 -2.461362 -0.441352 -1.157480 12 1 0 -1.172972 1.915887 -1.447023 13 1 0 -0.530478 3.123434 0.649792 14 1 0 -2.894509 0.143181 -1.956458 15 1 0 -1.949097 -2.610357 0.466537 16 1 0 -2.917469 -1.417440 -1.050690 17 16 0 1.550719 -0.121820 -0.355748 18 8 0 0.596433 0.880057 -1.172101 19 8 0 1.815536 -1.514461 -0.619678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463088 0.000000 3 C 2.502901 1.489570 0.000000 4 C 2.877319 2.489843 1.485612 0.000000 5 C 2.398455 2.666630 2.495532 1.512273 0.000000 6 C 1.351077 2.408252 2.888552 2.518764 1.486263 7 H 4.062759 2.761507 2.132856 3.486168 4.622902 8 H 1.086843 2.205044 3.421171 3.939899 3.423810 9 H 2.178398 1.094582 2.187802 3.466769 3.760631 10 C 3.684689 2.483108 1.338692 2.487699 3.762669 11 C 4.184827 3.760432 2.501058 1.335224 2.493787 12 H 3.373904 3.768743 3.485770 2.222758 1.103067 13 H 2.159055 3.430229 3.944234 3.428935 2.226583 14 H 4.827048 4.620720 3.497976 2.134135 2.768854 15 H 4.592863 3.484258 2.135257 2.775590 4.234966 16 H 4.889927 4.236000 2.793694 2.129951 3.498226 17 S 2.783745 2.092570 2.688978 3.018753 2.738345 18 O 2.827894 2.721532 2.893950 2.382676 1.534468 19 O 3.946321 2.827622 3.034726 3.617495 3.827998 6 7 8 9 10 6 C 0.000000 7 H 4.850119 0.000000 8 H 2.148457 4.637779 0.000000 9 H 3.370576 2.503695 2.471224 0.000000 10 C 4.204397 1.079945 4.457201 2.677976 0.000000 11 C 3.680543 4.065010 5.231400 4.656068 2.985185 12 H 2.206108 5.602872 4.321238 4.862131 4.669720 13 H 1.080910 5.889600 2.563896 4.315385 5.244845 14 H 4.051695 5.144760 5.870730 5.590323 4.065145 15 H 4.907338 1.800979 5.425163 3.756789 1.079873 16 H 4.589730 3.789991 5.898112 4.963950 2.760955 17 S 3.088044 3.983419 3.541202 2.662385 3.603927 18 O 2.368025 4.764933 3.768958 3.673269 4.058615 19 O 4.383939 3.628928 4.670904 3.045107 3.432649 11 12 13 14 15 11 C 0.000000 12 H 2.701918 0.000000 13 H 4.438721 2.503517 0.000000 14 H 1.080584 2.523035 4.611192 0.000000 15 H 2.757613 4.975034 5.909519 3.787701 0.000000 16 H 1.082675 3.783044 5.404526 1.804572 2.159345 17 S 4.103860 3.572341 3.984239 4.732077 4.372377 18 O 3.331133 2.068651 3.101929 3.653064 4.620373 19 O 4.442145 4.624172 5.350272 5.169070 4.068576 16 17 18 19 16 H 0.000000 17 S 4.703858 0.000000 18 O 4.200088 1.606503 0.000000 19 O 4.753580 1.441956 2.743191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095717 1.1387787 0.9547120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6549572903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000381 -0.000091 0.000126 Rot= 1.000000 -0.000057 0.000022 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173804284209E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834166 0.000734285 -0.000828865 2 6 0.015974240 -0.002427357 -0.019442090 3 6 0.000335686 -0.001043942 -0.001093362 4 6 0.000567188 -0.001435680 -0.000871131 5 6 0.017751117 -0.007632951 -0.009697823 6 6 0.001475445 -0.000983959 0.001320877 7 1 0.000220966 -0.000090334 -0.000087333 8 1 -0.001676625 -0.000912458 0.000951104 9 1 0.000943157 -0.000049998 -0.001120819 10 6 -0.000578374 0.000335232 0.002111696 11 6 -0.001598575 0.001566245 0.000989862 12 1 0.000328159 -0.000204649 -0.000113991 13 1 -0.002041361 -0.000503003 0.000387623 14 1 0.000242683 0.000047135 -0.000174848 15 1 -0.000467221 0.000203318 0.000595344 16 1 -0.000688845 0.000449562 0.000444067 17 16 -0.006731842 0.001847796 0.031056709 18 8 -0.019114772 0.009522454 -0.002781532 19 8 -0.005775191 0.000578302 -0.001645489 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056709 RMS 0.006826457 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 = 0.000008961 at pt 33 Maximum DWI gradient std dev = 0.005887360 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44001 # 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 0.166757 1.308919 1.588490 2 6 0 0.346217 -0.126714 1.322392 3 6 0 -0.824822 -0.810628 0.696814 4 6 0 -1.465217 -0.012545 -0.379534 5 6 0 -0.752471 1.302147 -0.628396 6 6 0 -0.415298 2.047408 0.622342 7 1 0 -0.681269 -2.661923 1.746732 8 1 0 0.560777 1.725694 2.510753 9 1 0 0.830425 -0.697215 2.123300 10 6 0 -1.169048 -2.071241 0.985482 11 6 0 -2.463216 -0.439502 -1.156298 12 1 0 -1.169956 1.913772 -1.448398 13 1 0 -0.556346 3.118126 0.655217 14 1 0 -2.891517 0.144058 -1.958632 15 1 0 -1.955775 -2.607332 0.475170 16 1 0 -2.926670 -1.411558 -1.044833 17 16 0 1.548182 -0.120885 -0.342834 18 8 0 0.583216 0.886711 -1.175475 19 8 0 1.810402 -1.513727 -0.621198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471073 0.000000 3 C 2.504155 1.493458 0.000000 4 C 2.877973 2.488148 1.485116 0.000000 5 C 2.399919 2.655999 2.495042 1.516033 0.000000 6 C 1.348183 2.407651 2.888188 2.519820 1.494471 7 H 4.063469 2.768226 2.133127 3.486372 4.621705 8 H 1.086058 2.211256 3.412211 3.934449 3.429033 9 H 2.179691 1.096076 2.188051 3.464524 3.751645 10 C 3.684220 2.488116 1.338270 2.487813 3.762697 11 C 4.184208 3.759608 2.501219 1.334787 2.497733 12 H 3.372735 3.760271 3.484739 2.222689 1.104890 13 H 2.160349 3.433472 3.938136 3.420213 2.232466 14 H 4.826180 4.617505 3.497720 2.133636 2.772402 15 H 4.591475 3.488612 2.134555 2.775623 4.236723 16 H 4.889241 4.238675 2.795034 2.129719 3.502107 17 S 2.771767 2.053712 2.681000 3.015570 2.720215 18 O 2.826871 2.706019 2.892922 2.374503 1.501980 19 O 3.943554 2.800926 3.029176 3.611319 3.807560 6 7 8 9 10 6 C 0.000000 7 H 4.849000 0.000000 8 H 2.149958 4.623590 0.000000 9 H 3.367144 2.507409 2.468465 0.000000 10 C 4.202771 1.079970 4.442461 2.679640 0.000000 11 C 3.679980 4.067195 5.223013 4.655131 2.987417 12 H 2.208015 5.602201 4.325007 4.855492 4.669486 13 H 1.080468 5.883535 2.574849 4.316854 5.235839 14 H 4.051645 5.146693 5.864751 5.587733 4.067217 15 H 4.905235 1.801170 5.408488 3.758695 1.080162 16 H 4.588127 3.794479 5.886155 4.966197 2.765248 17 S 3.080311 3.974119 3.539461 2.632328 3.598841 18 O 2.361439 4.767706 3.780565 3.667676 4.060744 19 O 4.379705 3.624069 4.675952 3.026436 3.430651 11 12 13 14 15 11 C 0.000000 12 H 2.701063 0.000000 13 H 4.424303 2.500436 0.000000 14 H 1.080613 2.521110 4.596771 0.000000 15 H 2.760194 4.975741 5.896752 3.790666 0.000000 16 H 1.082638 3.782423 5.387638 1.804496 2.164006 17 S 4.105430 3.570767 3.989529 4.732010 4.373701 18 O 3.322644 2.050111 3.103103 3.638494 4.623791 19 O 4.438930 4.616767 5.355819 5.161881 4.072110 16 17 18 19 16 H 0.000000 17 S 4.709877 0.000000 18 O 4.197429 1.624715 0.000000 19 O 4.757074 1.444387 2.752328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124447 1.1426502 0.9567621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8997211361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000431 -0.000105 0.000143 Rot= 1.000000 -0.000067 0.000006 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210042753912E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 0.000874454 -0.000611039 -0.001078015 2 6 0.014019367 -0.001963051 -0.017109085 3 6 0.001001073 -0.001029014 -0.001543971 4 6 0.000684348 -0.001186115 -0.000898333 5 6 0.011227077 -0.004894100 -0.006802668 6 6 0.000420274 -0.001403326 0.000766860 7 1 0.000242125 -0.000063514 -0.000078746 8 1 -0.001466048 -0.000933334 0.000719723 9 1 0.000957244 -0.000103550 -0.001096136 10 6 -0.000500548 0.000620688 0.002401867 11 6 -0.001699695 0.001676999 0.001086046 12 1 0.000134813 -0.000127016 -0.000064089 13 1 -0.001770249 -0.000551552 0.000394309 14 1 0.000203567 0.000073604 -0.000136286 15 1 -0.000505743 0.000256377 0.000696436 16 1 -0.000662479 0.000452507 0.000422303 17 16 -0.005008141 0.002465043 0.029457745 18 8 -0.011844030 0.006105257 -0.005206017 19 8 -0.006307409 0.001215134 -0.001931943 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457745 RMS 0.005734580 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 = 0.000006612 at pt 33 Maximum DWI gradient std dev = 0.006678078 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74432 # 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 0.167758 1.307345 1.586554 2 6 0 0.364053 -0.129373 1.300656 3 6 0 -0.823007 -0.812058 0.694357 4 6 0 -1.464253 -0.013990 -0.380813 5 6 0 -0.740506 1.296832 -0.636324 6 6 0 -0.415351 2.044947 0.623278 7 1 0 -0.677093 -2.662678 1.745761 8 1 0 0.539807 1.711692 2.522492 9 1 0 0.845550 -0.699246 2.106019 10 6 0 -1.169680 -2.070149 0.989022 11 6 0 -2.465645 -0.437110 -1.154719 12 1 0 -1.168974 1.912418 -1.449452 13 1 0 -0.583093 3.111272 0.662034 14 1 0 -2.888803 0.145638 -1.960454 15 1 0 -1.964530 -2.602910 0.487252 16 1 0 -2.937238 -1.404577 -1.038214 17 16 0 1.546165 -0.119370 -0.328153 18 8 0 0.574010 0.891447 -1.181680 19 8 0 1.803556 -1.512182 -0.623387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477981 0.000000 3 C 2.503897 1.497588 0.000000 4 C 2.877485 2.486635 1.484621 0.000000 5 C 2.401300 2.646886 2.494982 1.518996 0.000000 6 C 1.346096 2.407069 2.886818 2.519448 1.500666 7 H 4.062044 2.774839 2.133433 3.486759 4.621263 8 H 1.085310 2.216595 3.401273 3.927266 3.433574 9 H 2.180747 1.097818 2.188515 3.462528 3.744376 10 C 3.681474 2.493203 1.337835 2.488174 3.763310 11 C 4.182405 3.759090 2.501584 1.334446 2.500278 12 H 3.371987 3.752623 3.484018 2.222662 1.106213 13 H 2.161635 3.436088 3.930791 3.410459 2.236672 14 H 4.824251 4.614276 3.497530 2.133094 2.773760 15 H 4.587506 3.493180 2.133803 2.776026 4.238944 16 H 4.887221 4.242049 2.796936 2.129693 3.504962 17 S 2.757105 2.012588 2.671763 3.012722 2.707299 18 O 2.828627 2.692239 2.893631 2.369751 1.479765 19 O 3.938199 2.772414 3.020837 3.603054 3.789853 6 7 8 9 10 6 C 0.000000 7 H 4.846670 0.000000 8 H 2.151837 4.606438 0.000000 9 H 3.364371 2.510635 2.465675 0.000000 10 C 4.199619 1.079994 4.424500 2.681083 0.000000 11 C 3.677715 4.069994 5.212674 4.654582 2.990312 12 H 2.209461 5.602039 4.328575 4.849791 4.669796 13 H 1.080133 5.875525 2.584770 4.318120 5.224761 14 H 4.049816 5.149207 5.857022 5.585287 4.069952 15 H 4.901126 1.801364 5.387922 3.760438 1.080461 16 H 4.584723 3.800210 5.871933 4.969223 2.770728 17 S 3.071976 3.963888 3.534363 2.598520 3.593925 18 O 2.359507 4.771475 3.794056 3.662377 4.064905 19 O 4.373888 3.618028 4.678353 3.004713 3.428020 11 12 13 14 15 11 C 0.000000 12 H 2.699723 0.000000 13 H 4.408583 2.497775 0.000000 14 H 1.080680 2.518024 4.581345 0.000000 15 H 2.763670 4.977139 5.881393 3.794742 0.000000 16 H 1.082573 3.781313 5.368959 1.804450 2.170071 17 S 4.108380 3.571758 3.993903 4.733242 4.376966 18 O 3.317423 2.037665 3.108985 3.626816 4.630340 19 O 4.434430 4.609361 5.359545 5.153092 4.076970 16 17 18 19 16 H 0.000000 17 S 4.717716 0.000000 18 O 4.197758 1.641751 0.000000 19 O 4.760125 1.446837 2.756974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160013 1.1460452 0.9588097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1295823313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000472 -0.000112 0.000173 Rot= 1.000000 -0.000074 -0.000017 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239231151867E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-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 0.000744206 -0.001671779 -0.001345334 2 6 0.011117481 -0.001667292 -0.013571297 3 6 0.001566506 -0.001001426 -0.001920351 4 6 0.000696265 -0.000896410 -0.000920385 5 6 0.006044923 -0.002694081 -0.004551826 6 6 -0.000541233 -0.001778791 0.000411837 7 1 0.000241789 -0.000020669 -0.000050526 8 1 -0.001144064 -0.000874171 0.000447930 9 1 0.000839565 -0.000147787 -0.000927113 10 6 -0.000417658 0.000892998 0.002613698 11 6 -0.001770860 0.001696024 0.001150913 12 1 0.000010506 -0.000059156 -0.000039959 13 1 -0.001403607 -0.000551612 0.000393325 14 1 0.000124599 0.000103542 -0.000070430 15 1 -0.000500471 0.000293449 0.000764760 16 1 -0.000583039 0.000418414 0.000366946 17 16 -0.002457162 0.003147163 0.025875604 18 8 -0.005930039 0.003035376 -0.006419848 19 8 -0.006637709 0.001776211 -0.002207944 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875604 RMS 0.004663053 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 = 0.000004267 at pt 33 Maximum DWI gradient std dev = 0.006756969 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04841 # 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 0.168686 1.303826 1.583798 2 6 0 0.381147 -0.132406 1.279951 3 6 0 -0.819955 -0.813806 0.690699 4 6 0 -1.463037 -0.015345 -0.382514 5 6 0 -0.732528 1.293150 -0.643229 6 6 0 -0.416894 2.041245 0.623888 7 1 0 -0.672040 -2.662635 1.745461 8 1 0 0.520325 1.696023 2.531957 9 1 0 0.860929 -0.702485 2.088754 10 6 0 -1.170361 -2.068357 0.993829 11 6 0 -2.468850 -0.434092 -1.152614 12 1 0 -1.169239 1.911788 -1.450669 13 1 0 -0.609304 3.102870 0.670307 14 1 0 -2.887345 0.148292 -1.961171 15 1 0 -1.975305 -2.597026 0.503361 16 1 0 -2.948719 -1.396756 -1.031106 17 16 0 1.545474 -0.116968 -0.312365 18 8 0 0.568669 0.893938 -1.190247 19 8 0 1.794562 -1.509573 -0.626573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483315 0.000000 3 C 2.501880 1.501389 0.000000 4 C 2.875607 2.485661 1.484211 0.000000 5 C 2.402488 2.640284 2.495249 1.521110 0.000000 6 C 1.344663 2.406667 2.884135 2.517305 1.504944 7 H 4.057803 2.779921 2.133675 3.487420 4.621442 8 H 1.084653 2.220369 3.389073 3.918755 3.437113 9 H 2.181620 1.099701 2.189137 3.461235 3.739705 10 C 3.675966 2.497389 1.337374 2.488943 3.764490 11 C 4.179105 3.759106 2.502168 1.334191 2.501531 12 H 3.371595 3.746827 3.483722 2.222862 1.106973 13 H 2.162474 3.437974 3.922389 3.400081 2.239563 14 H 4.820933 4.611584 3.497449 2.132507 2.773249 15 H 4.580468 3.497186 2.133027 2.777097 4.241772 16 H 4.883553 4.245889 2.799300 2.129840 3.506786 17 S 2.740371 1.972655 2.662137 3.011044 2.699480 18 O 2.832547 2.681497 2.895276 2.367922 1.466871 19 O 3.929940 2.743933 3.009152 3.592247 3.773820 6 7 8 9 10 6 C 0.000000 7 H 4.842469 0.000000 8 H 2.153667 4.586742 0.000000 9 H 3.362546 2.511977 2.462779 0.000000 10 C 4.194448 1.080019 4.403954 2.681530 0.000000 11 C 3.673388 4.073545 5.200829 4.654668 2.994013 12 H 2.210559 5.602481 4.331569 4.845980 4.670880 13 H 1.079918 5.865231 2.592493 4.319063 5.211625 14 H 4.045853 5.152475 5.847724 5.583482 4.073523 15 H 4.894561 1.801560 5.364106 3.761247 1.080734 16 H 4.579192 3.807235 5.856190 4.972822 2.777403 17 S 3.063550 3.953787 3.525342 2.564528 3.590239 18 O 2.361934 4.775662 3.807949 3.658665 4.070577 19 O 4.366062 3.611125 4.677161 2.982627 3.424721 11 12 13 14 15 11 C 0.000000 12 H 2.698329 0.000000 13 H 4.392158 2.496145 0.000000 14 H 1.080774 2.514442 4.565487 0.000000 15 H 2.768415 4.979697 5.863671 3.800329 0.000000 16 H 1.082479 3.780086 5.349234 1.804428 2.177790 17 S 4.113561 3.575088 3.997007 4.736962 4.383147 18 O 3.315359 2.030803 3.119080 3.618610 4.639713 19 O 4.428326 4.600974 5.360513 5.142949 4.083039 16 17 18 19 16 H 0.000000 17 S 4.727813 0.000000 18 O 4.200550 1.657334 0.000000 19 O 4.761837 1.449179 2.756340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201814 1.1486887 0.9608951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3415947679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000498 -0.000110 0.000225 Rot= 1.000000 -0.000071 -0.000042 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262033141487E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-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 0.000453902 -0.002223961 -0.001412620 2 6 0.007736887 -0.001534974 -0.009328981 3 6 0.001782599 -0.000967511 -0.002099113 4 6 0.000656805 -0.000652769 -0.000976420 5 6 0.003164004 -0.001473147 -0.003237495 6 6 -0.001173181 -0.002046298 0.000158437 7 1 0.000209061 0.000031574 0.000001156 8 1 -0.000787656 -0.000724002 0.000214641 9 1 0.000604933 -0.000173309 -0.000646156 10 6 -0.000377263 0.001056223 0.002690085 11 6 -0.001800717 0.001631162 0.001186801 12 1 -0.000011635 -0.000024743 -0.000052580 13 1 -0.001028968 -0.000509419 0.000352049 14 1 0.000019350 0.000132193 0.000010093 15 1 -0.000437762 0.000296847 0.000771156 16 1 -0.000472891 0.000355828 0.000298113 17 16 0.000483839 0.003773204 0.020684461 18 8 -0.002381567 0.000874113 -0.006123769 19 8 -0.006639740 0.002178989 -0.002489856 ------------------------------------------------------------------- Cartesian Forces: Max 0.020684461 RMS 0.003644018 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007039182 at pt 36 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35256 # 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 0.169113 1.298484 1.580470 2 6 0 0.395875 -0.136157 1.262572 3 6 0 -0.815894 -0.815973 0.685779 4 6 0 -1.461488 -0.016727 -0.384943 5 6 0 -0.726630 1.290146 -0.650039 6 6 0 -0.419939 2.035935 0.624048 7 1 0 -0.666742 -2.661107 1.746943 8 1 0 0.503560 1.680174 2.538499 9 1 0 0.873837 -0.707084 2.074313 10 6 0 -1.171266 -2.065823 1.000221 11 6 0 -2.473159 -0.430317 -1.149779 12 1 0 -1.169018 1.911315 -1.452960 13 1 0 -0.634170 3.092835 0.679254 14 1 0 -2.888430 0.152493 -1.959819 15 1 0 -1.987546 -2.590113 0.523540 16 1 0 -2.960878 -1.388283 -1.023502 17 16 0 1.547093 -0.113296 -0.296411 18 8 0 0.566270 0.894211 -1.200087 19 8 0 1.782986 -1.505577 -0.631358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486834 0.000000 3 C 2.498328 1.504402 0.000000 4 C 2.872541 2.485633 1.483924 0.000000 5 C 2.403663 2.636748 2.495619 1.522566 0.000000 6 C 1.343711 2.406502 2.879926 2.513227 1.507833 7 H 4.050275 2.781932 2.133737 3.488453 4.621851 8 H 1.084141 2.222305 3.377022 3.909911 3.439806 9 H 2.182389 1.101512 2.189766 3.460965 3.737983 10 C 3.667679 2.499675 1.336895 2.490322 3.766110 11 C 4.174280 3.759964 2.502905 1.333982 2.502018 12 H 3.371625 3.743681 3.483820 2.223408 1.107357 13 H 2.162671 3.439133 3.913035 3.389151 2.241708 14 H 4.816172 4.610183 3.497502 2.131908 2.771850 15 H 4.570499 3.499824 2.132290 2.779279 4.245421 16 H 4.878138 4.249911 2.801809 2.130045 3.507893 17 S 2.722983 1.938105 2.653707 3.011432 2.695277 18 O 2.837722 2.674954 2.896825 2.367714 1.459763 19 O 3.919124 2.717786 2.994091 3.578269 3.756939 6 7 8 9 10 6 C 0.000000 7 H 4.835701 0.000000 8 H 2.155119 4.565401 0.000000 9 H 3.361738 2.509733 2.459995 0.000000 10 C 4.186935 1.080046 4.382219 2.679980 0.000000 11 C 3.666685 4.078059 5.188297 4.655508 2.998717 12 H 2.211473 5.603454 4.333900 4.844680 4.672872 13 H 1.079805 5.852253 2.597467 4.319682 5.196465 14 H 4.039452 5.156774 5.837317 5.582808 4.078163 15 H 4.885470 1.801743 5.338634 3.760080 1.080933 16 H 4.571221 3.815561 5.840001 4.976497 2.785180 17 S 3.055430 3.945592 3.513148 2.534993 3.589303 18 O 2.367195 4.779706 3.820824 3.657928 4.077032 19 O 4.355598 3.604543 4.672679 2.963917 3.421043 11 12 13 14 15 11 C 0.000000 12 H 2.697395 0.000000 13 H 4.374910 2.495674 0.000000 14 H 1.080871 2.511322 4.548846 0.000000 15 H 2.774984 4.983913 5.843951 3.807959 0.000000 16 H 1.082365 3.779224 5.328542 1.804419 2.187489 17 S 4.122035 3.579653 3.998638 4.744622 4.393246 18 O 3.315876 2.027232 3.131601 3.614179 4.651169 19 O 4.420375 4.589609 5.357773 5.131874 4.089855 16 17 18 19 16 H 0.000000 17 S 4.740892 0.000000 18 O 4.204965 1.671441 0.000000 19 O 4.761489 1.451304 2.750060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248242 1.1502807 0.9630753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5373514242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000523 -0.000096 0.000305 Rot= 1.000000 -0.000051 -0.000065 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279178384234E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 0.000033939 -0.002207358 -0.001147738 2 6 0.004549418 -0.001418383 -0.005246812 3 6 0.001558931 -0.000923852 -0.001962560 4 6 0.000614036 -0.000555412 -0.001057226 5 6 0.001938697 -0.001050373 -0.002501406 6 6 -0.001359598 -0.002134103 -0.000092289 7 1 0.000139075 0.000081494 0.000073429 8 1 -0.000489387 -0.000509157 0.000069325 9 1 0.000332124 -0.000172382 -0.000348153 10 6 -0.000427284 0.001045257 0.002585078 11 6 -0.001784265 0.001497017 0.001192543 12 1 0.000032645 -0.000026535 -0.000086367 13 1 -0.000701531 -0.000441951 0.000254057 14 1 -0.000082955 0.000152132 0.000084320 15 1 -0.000323721 0.000256114 0.000694125 16 1 -0.000365744 0.000285102 0.000238819 17 16 0.003029831 0.004097742 0.014809974 18 8 -0.000504793 -0.000393422 -0.004778441 19 8 -0.006189418 0.002418071 -0.002780679 ------------------------------------------------------------------- Cartesian Forces: Max 0.014809974 RMS 0.002716613 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008021109 at pt 36 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65639 # 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 0.168282 1.291963 1.577353 2 6 0 0.406773 -0.140627 1.250550 3 6 0 -0.811548 -0.818651 0.680061 4 6 0 -1.459453 -0.018584 -0.388429 5 6 0 -0.721153 1.286639 -0.657320 6 6 0 -0.424070 2.028875 0.623375 7 1 0 -0.662838 -2.657388 1.751919 8 1 0 0.489394 1.666365 2.542408 9 1 0 0.881943 -0.712801 2.064986 10 6 0 -1.172826 -2.062755 1.008353 11 6 0 -2.478966 -0.425723 -1.145965 12 1 0 -1.166560 1.909924 -1.457230 13 1 0 -0.656674 3.081362 0.686851 14 1 0 -2.893227 0.158619 -1.955519 15 1 0 -1.999898 -2.583362 0.546324 16 1 0 -2.973946 -1.379204 -1.015023 17 16 0 1.551740 -0.108161 -0.281539 18 8 0 0.566537 0.892453 -1.209697 19 8 0 1.768910 -1.499833 -0.638628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488621 0.000000 3 C 2.493971 1.506480 0.000000 4 C 2.869033 2.486754 1.483765 0.000000 5 C 2.405179 2.636148 2.495797 1.523482 0.000000 6 C 1.343128 2.406323 2.874327 2.507560 1.509753 7 H 4.039629 2.780202 2.133529 3.489838 4.622032 8 H 1.083799 2.222823 3.366911 3.902161 3.442074 9 H 2.183157 1.102939 2.190236 3.461693 3.738800 10 C 3.657385 2.499674 1.336447 2.492346 3.767879 11 C 4.168312 3.761922 2.503806 1.333803 2.502172 12 H 3.372294 3.743288 3.484130 2.224245 1.107577 13 H 2.162289 3.439460 3.903093 3.377920 2.243208 14 H 4.810248 4.610686 3.497817 2.131403 2.770497 15 H 4.558747 3.500708 2.131729 2.782792 4.249807 16 H 4.871257 4.253958 2.804192 2.130163 3.508525 17 S 2.707358 1.912930 2.648509 3.014421 2.693088 18 O 2.843565 2.673125 2.897961 2.368355 1.455557 19 O 3.907264 2.696637 2.976863 3.560763 3.737003 6 7 8 9 10 6 C 0.000000 7 H 4.826146 0.000000 8 H 2.156042 4.543935 0.000000 9 H 3.361651 2.503153 2.458140 0.000000 10 C 4.177353 1.080077 4.361494 2.675991 0.000000 11 C 3.657624 4.083672 5.176107 4.657073 3.004490 12 H 2.212319 5.604704 4.335736 4.845725 4.675608 13 H 1.079751 5.836750 2.599766 4.319985 5.179934 14 H 4.030545 5.162328 5.826386 5.583524 4.083971 15 H 4.874619 1.801852 5.314236 3.756374 1.080995 16 H 4.560836 3.825042 5.824562 4.979802 2.793801 17 S 3.047888 3.941810 3.500314 2.514041 3.592704 18 O 2.373376 4.783712 3.831864 3.660584 4.083917 19 O 4.342073 3.601117 4.667008 2.952230 3.418075 11 12 13 14 15 11 C 0.000000 12 H 2.697136 0.000000 13 H 4.356559 2.495863 0.000000 14 H 1.080947 2.509331 4.530642 0.000000 15 H 2.783658 4.989820 5.823495 3.817816 0.000000 16 H 1.082255 3.778962 5.306861 1.804424 2.199221 17 S 4.134570 3.583863 3.998491 4.757217 4.407506 18 O 3.319146 2.024881 3.143956 3.614516 4.663849 19 O 4.410845 4.573132 5.350486 5.120565 4.096592 16 17 18 19 16 H 0.000000 17 S 4.757666 0.000000 18 O 4.211097 1.683250 0.000000 19 O 4.759298 1.453075 2.737673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296271 1.1504329 0.9652681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7077643152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000563 -0.000070 0.000399 Rot= 1.000000 -0.000011 -0.000078 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291717432545E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434184 -0.001770465 -0.000666576 2 6 0.002226357 -0.001173983 -0.002300582 3 6 0.001063340 -0.000865771 -0.001507511 4 6 0.000558366 -0.000628984 -0.001085055 5 6 0.001457389 -0.001041270 -0.001958634 6 6 -0.001176532 -0.001973226 -0.000343517 7 1 0.000044653 0.000112443 0.000148633 8 1 -0.000309688 -0.000296303 0.000016599 9 1 0.000124109 -0.000140169 -0.000136175 10 6 -0.000558448 0.000882227 0.002301727 11 6 -0.001703528 0.001296677 0.001174620 12 1 0.000082728 -0.000052187 -0.000113159 13 1 -0.000441532 -0.000348975 0.000124374 14 1 -0.000146060 0.000154212 0.000132368 15 1 -0.000200781 0.000181335 0.000538947 16 1 -0.000287995 0.000226069 0.000200527 17 16 0.004315534 0.003853201 0.009586225 18 8 0.000626837 -0.000912682 -0.003091828 19 8 -0.005240567 0.002497851 -0.003020982 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586225 RMS 0.001993123 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008718495 at pt 36 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 = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95974 # 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 0.165372 1.285426 1.575293 2 6 0 0.413475 -0.145175 1.244069 3 6 0 -0.807821 -0.821829 0.674690 4 6 0 -1.456879 -0.021530 -0.392869 5 6 0 -0.715268 1.281752 -0.664926 6 6 0 -0.428475 2.020742 0.621448 7 1 0 -0.662651 -2.651510 1.761627 8 1 0 0.475976 1.656248 2.544940 9 1 0 0.885190 -0.718517 2.060847 10 6 0 -1.175576 -2.059630 1.017835 11 6 0 -2.486317 -0.420587 -1.140998 12 1 0 -1.161253 1.906397 -1.463695 13 1 0 -0.675263 3.069605 0.690590 14 1 0 -2.901550 0.166363 -1.948229 15 1 0 -2.010752 -2.578126 0.568360 16 1 0 -2.988451 -1.369528 -1.005106 17 16 0 1.558880 -0.102108 -0.268845 18 8 0 0.569887 0.889474 -1.217402 19 8 0 1.753772 -1.492309 -0.649030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489256 0.000000 3 C 2.489721 1.507852 0.000000 4 C 2.865919 2.488590 1.483724 0.000000 5 C 2.407098 2.637128 2.495634 1.523991 0.000000 6 C 1.342820 2.405772 2.868266 2.501466 1.510998 7 H 4.027382 2.776262 2.133129 3.491339 4.621848 8 H 1.083605 2.222903 3.359589 3.896357 3.444205 9 H 2.183962 1.103794 2.190522 3.462918 3.740639 10 C 3.646683 2.498280 1.336093 2.494608 3.769403 11 C 4.161751 3.764730 2.505008 1.333673 2.502243 12 H 3.373571 3.744422 3.484368 2.225076 1.107752 13 H 2.161634 3.438968 3.893724 3.367480 2.243979 14 H 4.803490 4.612724 3.498561 2.131085 2.769620 15 H 4.547137 3.500387 2.131414 2.786919 4.254166 16 H 4.863521 4.258043 2.806570 2.130175 3.508899 17 S 2.695916 1.898083 2.647552 3.019384 2.691412 18 O 2.849483 2.674659 2.899422 2.370140 1.452837 19 O 3.896978 2.682348 2.960327 3.540776 3.713735 6 7 8 9 10 6 C 0.000000 7 H 4.815059 0.000000 8 H 2.156551 4.524028 0.000000 9 H 3.361715 2.494354 2.457908 0.000000 10 C 4.167100 1.080111 4.343665 2.670807 0.000000 11 C 3.647056 4.089989 5.164743 4.659145 3.010825 12 H 2.213111 5.605873 4.337309 4.847731 4.678414 13 H 1.079721 5.820519 2.600297 4.320010 5.163957 14 H 4.019710 5.168763 5.815154 5.585258 4.090424 15 H 4.863744 1.801845 5.293449 3.751285 1.080918 16 H 4.548966 3.835053 5.810371 4.982868 2.802686 17 S 3.041168 3.944296 3.490256 2.502256 3.600651 18 O 2.378626 4.788771 3.840830 3.664964 4.091471 19 O 4.326413 3.604735 4.663434 2.949003 3.417802 11 12 13 14 15 11 C 0.000000 12 H 2.697180 0.000000 13 H 4.337749 2.496033 0.000000 14 H 1.080995 2.508212 4.510935 0.000000 15 H 2.793393 4.996182 5.804768 3.828703 0.000000 16 H 1.082172 3.778974 5.285085 1.804438 2.211877 17 S 4.150386 3.586207 3.996458 4.773662 4.424234 18 O 3.326030 2.022779 3.153379 3.620480 4.676846 19 O 4.401020 4.551071 5.339088 5.109906 4.102764 16 17 18 19 16 H 0.000000 17 S 4.777725 0.000000 18 O 4.220181 1.691479 0.000000 19 O 4.757157 1.454367 2.719839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342201 1.1490338 0.9672144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8381053953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000610 -0.000035 0.000463 Rot= 1.000000 0.000042 -0.000076 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301015560285E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 -0.000796825 -0.001226431 -0.000273049 2 6 0.000963665 -0.000835908 -0.000818240 3 6 0.000603745 -0.000788867 -0.000940680 4 6 0.000477891 -0.000750780 -0.000990314 5 6 0.001217924 -0.001098777 -0.001507759 6 6 -0.000865255 -0.001597927 -0.000530451 7 1 -0.000039977 0.000115980 0.000192607 8 1 -0.000239302 -0.000154251 0.000011733 9 1 0.000025162 -0.000090413 -0.000036376 10 6 -0.000684069 0.000667246 0.001928511 11 6 -0.001518432 0.001053095 0.001156025 12 1 0.000103741 -0.000080649 -0.000119712 13 1 -0.000263346 -0.000241098 0.000015548 14 1 -0.000152953 0.000134852 0.000147913 15 1 -0.000124338 0.000105942 0.000363019 16 1 -0.000238797 0.000187835 0.000182611 17 16 0.004171031 0.003036866 0.005989170 18 8 0.001328062 -0.000830048 -0.001665879 19 8 -0.003967925 0.002393334 -0.003104677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989170 RMS 0.001484219 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008811507 at pt 36 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26329 # 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 0.160133 1.279702 1.574217 2 6 0 0.417072 -0.149177 1.241183 3 6 0 -0.805057 -0.825444 0.670597 4 6 0 -1.453792 -0.025748 -0.397678 5 6 0 -0.708806 1.275439 -0.672596 6 6 0 -0.432675 2.012679 0.618132 7 1 0 -0.667236 -2.644471 1.775477 8 1 0 0.461002 1.649363 2.547244 9 1 0 0.885617 -0.722984 2.060003 10 6 0 -1.179796 -2.056815 1.028051 11 6 0 -2.494698 -0.415358 -1.134715 12 1 0 -1.153935 1.900255 -1.471940 13 1 0 -0.689766 3.058891 0.689661 14 1 0 -2.911713 0.174702 -1.938795 15 1 0 -2.020019 -2.574502 0.587395 16 1 0 -3.004657 -1.359201 -0.993017 17 16 0 1.566969 -0.096243 -0.258290 18 8 0 0.576360 0.886753 -1.222401 19 8 0 1.739633 -1.483457 -0.662556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489505 0.000000 3 C 2.485912 1.508809 0.000000 4 C 2.863096 2.490227 1.483773 0.000000 5 C 2.408992 2.638121 2.495425 1.524359 0.000000 6 C 1.342674 2.404971 2.862930 2.495944 1.511870 7 H 4.015492 2.772668 2.132747 3.492704 4.621740 8 H 1.083492 2.223168 3.354010 3.891658 3.446106 9 H 2.184735 1.104199 2.190736 3.463981 3.742055 10 C 3.636764 2.496897 1.335843 2.496600 3.770670 11 C 4.154475 3.767512 2.506433 1.333606 2.502350 12 H 3.375046 3.745567 3.484483 2.225633 1.107920 13 H 2.161083 3.438163 3.886092 3.358725 2.244283 14 H 4.795677 4.614972 3.499603 2.130905 2.769058 15 H 4.536713 3.499864 2.131257 2.790543 4.257805 16 H 4.854935 4.261929 2.809048 2.130190 3.509264 17 S 2.688958 1.890366 2.649731 3.024797 2.689296 18 O 2.854597 2.677268 2.902305 2.373678 1.450867 19 O 3.890119 2.674639 2.947155 3.520375 3.688694 6 7 8 9 10 6 C 0.000000 7 H 4.804530 0.000000 8 H 2.156880 4.506169 0.000000 9 H 3.361657 2.486850 2.458807 0.000000 10 C 4.157765 1.080140 4.328501 2.666451 0.000000 11 C 3.635901 4.096068 5.153257 4.661264 3.016771 12 H 2.213878 5.606882 4.338757 4.849307 4.680709 13 H 1.079709 5.805845 2.600318 4.319982 5.150251 14 H 4.007701 5.175058 5.802964 5.587123 4.096509 15 H 4.854157 1.801792 5.276126 3.746920 1.080811 16 H 4.536571 3.844479 5.796181 4.985974 2.810961 17 S 3.035498 3.952385 3.484441 2.496302 3.611542 18 O 2.381894 4.796181 3.847740 3.668932 4.100392 19 O 4.310690 3.617317 4.663934 2.952963 3.421981 11 12 13 14 15 11 C 0.000000 12 H 2.696930 0.000000 13 H 4.319320 2.496078 0.000000 14 H 1.081026 2.507045 4.490476 0.000000 15 H 2.802300 5.001441 5.789226 3.838603 0.000000 16 H 1.082117 3.778703 5.263997 1.804437 2.223549 17 S 4.167384 3.586401 3.993286 4.791253 4.441107 18 O 3.336852 2.020737 3.158676 3.631377 4.690078 19 O 4.392417 4.525190 5.325729 5.100323 4.109469 16 17 18 19 16 H 0.000000 17 S 4.799443 0.000000 18 O 4.233275 1.696201 0.000000 19 O 4.757408 1.455199 2.698986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384440 1.1464839 0.9686814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9255848549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000662 -0.000002 0.000486 Rot= 1.000000 0.000089 -0.000065 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308121163520E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 -0.000955847 -0.000794681 -0.000117647 2 6 0.000386705 -0.000547681 -0.000257158 3 6 0.000313824 -0.000694025 -0.000491319 4 6 0.000392535 -0.000773259 -0.000804783 5 6 0.001018881 -0.001031549 -0.001165798 6 6 -0.000631634 -0.001166298 -0.000610095 7 1 -0.000089970 0.000102981 0.000188040 8 1 -0.000213105 -0.000084638 0.000007446 9 1 -0.000005394 -0.000047579 0.000000713 10 6 -0.000737661 0.000483735 0.001560898 11 6 -0.001230605 0.000808984 0.001133855 12 1 0.000098100 -0.000094468 -0.000111700 13 1 -0.000160713 -0.000153365 -0.000043460 14 1 -0.000126105 0.000102822 0.000139918 15 1 -0.000093109 0.000059191 0.000232138 16 1 -0.000194185 0.000164333 0.000174732 17 16 0.003306296 0.001987561 0.003862544 18 8 0.001607971 -0.000434785 -0.000731730 19 8 -0.002685986 0.002112718 -0.002966593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862544 RMS 0.001112499 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009950835 at pt 36 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56735 # 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 0.152963 1.274907 1.573355 2 6 0 0.418773 -0.152589 1.240016 3 6 0 -0.803124 -0.829402 0.667920 4 6 0 -1.450216 -0.030822 -0.402315 5 6 0 -0.701982 1.268321 -0.680334 6 6 0 -0.436888 2.005369 0.613614 7 1 0 -0.675877 -2.637234 1.791794 8 1 0 0.443830 1.644454 2.549369 9 1 0 0.884795 -0.725789 2.060925 10 6 0 -1.185464 -2.054320 1.038639 11 6 0 -2.503401 -0.410347 -1.127002 12 1 0 -1.145786 1.891990 -1.481524 13 1 0 -0.701660 3.049651 0.685150 14 1 0 -2.922257 0.182592 -1.928029 15 1 0 -2.028860 -2.571608 0.603777 16 1 0 -3.021986 -1.348340 -0.978181 17 16 0 1.574848 -0.091456 -0.249222 18 8 0 0.585342 0.885529 -1.224879 19 8 0 1.727923 -1.473908 -0.678708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489804 0.000000 3 C 2.482344 1.509437 0.000000 4 C 2.859788 2.491024 1.483867 0.000000 5 C 2.410413 2.638716 2.495688 1.524769 0.000000 6 C 1.342611 2.404438 2.858847 2.490988 1.512553 7 H 4.004939 2.770591 2.132496 3.493866 4.622279 8 H 1.083407 2.223600 3.348837 3.886695 3.447513 9 H 2.185426 1.104367 2.190951 3.464507 3.742838 10 C 3.627818 2.496139 1.335680 2.498197 3.772078 11 C 4.145875 3.769392 2.507648 1.333570 2.502509 12 H 3.376363 3.746322 3.484752 2.225887 1.108074 13 H 2.160788 3.437672 3.880418 3.351452 2.244479 14 H 4.786420 4.616420 3.500544 2.130787 2.768604 15 H 4.527263 3.499623 2.131156 2.793321 4.260822 16 H 4.844798 4.264861 2.811102 2.130244 3.509708 17 S 2.685235 1.886286 2.653386 3.029542 2.686784 18 O 2.858091 2.679766 2.907148 2.379035 1.449228 19 O 3.886936 2.672314 2.938535 3.501351 3.663914 6 7 8 9 10 6 C 0.000000 7 H 4.795726 0.000000 8 H 2.157099 4.490046 0.000000 9 H 3.361664 2.482286 2.459894 0.000000 10 C 4.149951 1.080143 4.314838 2.663838 0.000000 11 C 3.624349 4.101005 5.140436 4.662859 3.021525 12 H 2.214722 5.607967 4.340075 4.850254 4.682538 13 H 1.079697 5.793616 2.600392 4.320133 5.139022 14 H 3.994937 5.180224 5.789186 5.588430 4.101383 15 H 4.845946 1.801736 5.260675 3.744290 1.080745 16 H 4.523705 3.852043 5.780338 4.988654 2.817585 17 S 3.031211 3.963898 3.482053 2.493056 3.623636 18 O 2.383077 4.806334 3.852395 3.671856 4.111202 19 O 4.296728 3.637988 4.668357 2.962454 3.431323 11 12 13 14 15 11 C 0.000000 12 H 2.696212 0.000000 13 H 4.301366 2.496378 0.000000 14 H 1.081046 2.505445 4.469875 0.000000 15 H 2.809242 5.005198 5.776386 3.846273 0.000000 16 H 1.082086 3.777992 5.243369 1.804414 2.232773 17 S 4.183815 3.585313 3.990249 4.808060 4.457070 18 O 3.351001 2.018820 3.160382 3.645790 4.704236 19 O 4.385913 4.497998 5.312775 5.092049 4.118632 16 17 18 19 16 H 0.000000 17 S 4.820998 0.000000 18 O 4.250159 1.698685 0.000000 19 O 4.760996 1.455701 2.677824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423269 1.1432612 0.9695575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9750194689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000716 0.000020 0.000493 Rot= 1.000000 0.000126 -0.000055 0.000066 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313602504490E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922427 -0.000507020 -0.000113483 2 6 0.000131419 -0.000361346 -0.000075339 3 6 0.000147389 -0.000582808 -0.000217794 4 6 0.000303089 -0.000680706 -0.000609394 5 6 0.000806476 -0.000846098 -0.000901753 6 6 -0.000508235 -0.000803731 -0.000584095 7 1 -0.000105327 0.000086285 0.000153711 8 1 -0.000184027 -0.000052472 -0.000004790 9 1 -0.000012773 -0.000020473 0.000012972 10 6 -0.000713620 0.000363930 0.001228720 11 6 -0.000907545 0.000590854 0.001063652 12 1 0.000081345 -0.000090889 -0.000095900 13 1 -0.000107786 -0.000098435 -0.000060482 14 1 -0.000094163 0.000069923 0.000120262 15 1 -0.000078425 0.000039738 0.000154810 16 1 -0.000142400 0.000144758 0.000162771 17 16 0.002374783 0.001052577 0.002573986 18 8 0.001551298 -0.000038000 -0.000201447 19 8 -0.001619070 0.001733913 -0.002606407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606407 RMS 0.000827055 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012708616 at pt 36 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87172 # 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 0.144572 1.270815 1.572079 2 6 0 0.419364 -0.155653 1.239498 3 6 0 -0.801849 -0.833523 0.666330 4 6 0 -1.446278 -0.036207 -0.406600 5 6 0 -0.695136 1.261055 -0.688150 6 6 0 -0.441594 1.998892 0.608307 7 1 0 -0.687384 -2.630074 1.809254 8 1 0 0.425335 1.640642 2.550863 9 1 0 0.883338 -0.727223 2.062783 10 6 0 -1.192458 -2.051880 1.049485 11 6 0 -2.511964 -0.405702 -1.118009 12 1 0 -1.137509 1.882459 -1.492064 13 1 0 -0.712739 3.041586 0.678707 14 1 0 -2.932707 0.189434 -1.916424 15 1 0 -2.038332 -2.568560 0.618805 16 1 0 -3.039443 -1.337315 -0.960696 17 16 0 1.582124 -0.088093 -0.241175 18 8 0 0.595998 0.886247 -1.225284 19 8 0 1.719242 -1.464180 -0.696693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490280 0.000000 3 C 2.478777 1.509764 0.000000 4 C 2.855571 2.490888 1.483974 0.000000 5 C 2.411191 2.639128 2.496649 1.525245 0.000000 6 C 1.342589 2.404520 2.855823 2.486172 1.513106 7 H 3.995665 2.769886 2.132363 3.494864 4.623632 8 H 1.083336 2.224049 3.343492 3.880895 3.448297 9 H 2.186029 1.104429 2.191172 3.464457 3.743322 10 C 3.619539 2.495947 1.335582 2.499509 3.773890 11 C 4.135755 3.770019 2.508265 1.333536 2.502743 12 H 3.377398 3.746890 3.485383 2.225950 1.108204 13 H 2.160723 3.437802 3.876153 3.344964 2.244750 14 H 4.775844 4.616850 3.501088 2.130717 2.768348 15 H 4.518253 3.499664 2.131081 2.795495 4.263597 16 H 4.832726 4.266207 2.812090 2.130277 3.510211 17 S 2.683483 1.883870 2.657547 3.033360 2.684380 18 O 2.859532 2.681773 2.913724 2.385803 1.447764 19 O 3.886787 2.674090 2.934529 3.484792 3.640907 6 7 8 9 10 6 C 0.000000 7 H 4.788529 0.000000 8 H 2.157182 4.475169 0.000000 9 H 3.361941 2.480380 2.460645 0.000000 10 C 4.143331 1.080119 4.301873 2.662784 0.000000 11 C 3.612294 4.104362 5.126000 4.663571 3.024736 12 H 2.215720 5.609302 4.341224 4.850897 4.684178 13 H 1.079670 5.783295 2.600543 4.320538 5.129426 14 H 3.981714 5.183799 5.774002 5.588967 4.104701 15 H 4.838523 1.801670 5.245940 3.743228 1.080716 16 H 4.510084 3.856946 5.762288 4.990175 2.821840 17 S 3.028624 3.977008 3.481690 2.490986 3.636010 18 O 2.382569 4.818714 3.854546 3.673858 4.123802 19 O 4.285453 3.664823 4.675547 2.975995 3.445653 11 12 13 14 15 11 C 0.000000 12 H 2.695316 0.000000 13 H 4.283596 2.497249 0.000000 14 H 1.081054 2.503827 4.449464 0.000000 15 H 2.814037 5.007877 5.764939 3.851470 0.000000 16 H 1.082074 3.777122 5.222640 1.804376 2.238975 17 S 4.198960 3.583881 3.988417 4.823606 4.472134 18 O 3.367502 2.017092 3.159662 3.662647 4.719751 19 O 4.381894 4.471425 5.301716 5.085550 4.131532 16 17 18 19 16 H 0.000000 17 S 4.841192 0.000000 18 O 4.269738 1.700074 0.000000 19 O 4.767691 1.455992 2.658119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459911 1.1396265 0.9698157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9922370317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000764 0.000033 0.000501 Rot= 1.000000 0.000152 -0.000050 0.000071 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317752537604E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757589 -0.000325845 -0.000136263 2 6 0.000027091 -0.000244581 -0.000033066 3 6 0.000048398 -0.000461048 -0.000078044 4 6 0.000197627 -0.000534964 -0.000449415 5 6 0.000589553 -0.000622321 -0.000667571 6 6 -0.000433584 -0.000539568 -0.000479944 7 1 -0.000098104 0.000071690 0.000112304 8 1 -0.000143251 -0.000035969 -0.000016091 9 1 -0.000013070 -0.000006678 0.000013182 10 6 -0.000627622 0.000303277 0.000928711 11 6 -0.000612056 0.000408024 0.000911420 12 1 0.000063306 -0.000076240 -0.000074564 13 1 -0.000079385 -0.000066587 -0.000053911 14 1 -0.000067109 0.000042949 0.000095776 15 1 -0.000065921 0.000033582 0.000108355 16 1 -0.000089533 0.000123376 0.000138297 17 16 0.001618550 0.000397104 0.001679029 18 8 0.001284580 0.000199459 0.000070707 19 8 -0.000841880 0.001334339 -0.002068912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068912 RMS 0.000597271 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017038468 at pt 36 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17633 # 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 0.135658 1.267088 1.570197 2 6 0 0.419397 -0.158619 1.238983 3 6 0 -0.801121 -0.837611 0.665390 4 6 0 -1.442230 -0.041591 -0.410639 5 6 0 -0.688557 1.253972 -0.695922 6 6 0 -0.447136 1.992965 0.602723 7 1 0 -0.701059 -2.622664 1.827412 8 1 0 0.406682 1.637292 2.551509 9 1 0 0.881586 -0.727882 2.064892 10 6 0 -1.200774 -2.049071 1.060701 11 6 0 -2.520266 -0.401452 -1.108170 12 1 0 -1.129357 1.872391 -1.503130 13 1 0 -0.724347 3.034104 0.671748 14 1 0 -2.943124 0.195169 -1.904352 15 1 0 -2.049159 -2.564656 0.633686 16 1 0 -3.056369 -1.326463 -0.941328 17 16 0 1.588893 -0.086039 -0.234007 18 8 0 0.607564 0.888708 -1.224014 19 8 0 1.713685 -1.454556 -0.715633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490923 0.000000 3 C 2.475073 1.509868 0.000000 4 C 2.850628 2.490101 1.484084 0.000000 5 C 2.411388 2.639476 2.498111 1.525744 0.000000 6 C 1.342591 2.405207 2.853313 2.481237 1.513563 7 H 3.987032 2.770051 2.132305 3.495732 4.625546 8 H 1.083272 2.224451 3.337870 3.874460 3.448519 9 H 2.186558 1.104448 2.191381 3.464011 3.743687 10 C 3.611446 2.496106 1.335526 2.500623 3.776001 11 C 4.124513 3.769577 2.508228 1.333496 2.503106 12 H 3.378163 3.747375 3.486305 2.225928 1.108301 13 H 2.160825 3.438515 3.872481 3.338685 2.245144 14 H 4.764493 4.616521 3.501197 2.130708 2.768473 15 H 4.509184 3.499881 2.131031 2.797291 4.266265 16 H 4.819056 4.265978 2.811879 2.130252 3.510756 17 S 2.682908 1.882204 2.661944 3.036590 2.682494 18 O 2.858930 2.683031 2.921372 2.393468 1.446454 19 O 3.888770 2.678648 2.934637 3.471209 3.620398 6 7 8 9 10 6 C 0.000000 7 H 4.782089 0.000000 8 H 2.157145 4.460789 0.000000 9 H 3.362507 2.480194 2.460971 0.000000 10 C 4.137121 1.080079 4.289020 2.662736 0.000000 11 C 3.599758 4.106207 5.110455 4.663420 3.026501 12 H 2.216885 5.610835 4.342209 4.851401 4.685744 13 H 1.079621 5.773658 2.600732 4.321158 5.120248 14 H 3.968306 5.185855 5.758091 5.588857 4.106572 15 H 4.831082 1.801589 5.231211 3.743175 1.080707 16 H 4.495642 3.859216 5.742515 4.990306 2.823741 17 S 3.027835 3.990964 3.482326 2.489415 3.648563 18 O 2.380913 4.832538 3.854258 3.674964 4.137699 19 O 4.276986 3.696287 4.684228 2.991950 3.464518 11 12 13 14 15 11 C 0.000000 12 H 2.694622 0.000000 13 H 4.265734 2.498741 0.000000 14 H 1.081050 2.502760 4.429314 0.000000 15 H 2.816994 5.009931 5.753494 3.854535 0.000000 16 H 1.082076 3.776462 5.201432 1.804329 2.242379 17 S 4.212937 3.582597 3.988328 4.838213 4.486855 18 O 3.385447 2.015548 3.157630 3.681201 4.736555 19 O 4.380577 4.446528 5.293099 5.081389 4.148733 16 17 18 19 16 H 0.000000 17 S 4.859775 0.000000 18 O 4.290839 1.700956 0.000000 19 O 4.777109 1.456151 2.640613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496296 1.1356036 0.9694805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9827801383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000807 0.000042 0.000514 Rot= 1.000000 0.000170 -0.000049 0.000074 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320722265042E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 -0.000527194 -0.000212639 -0.000127225 2 6 -0.000001665 -0.000164186 -0.000038142 3 6 -0.000012146 -0.000345085 -0.000015054 4 6 0.000079949 -0.000383643 -0.000324803 5 6 0.000384388 -0.000409174 -0.000441746 6 6 -0.000347812 -0.000352051 -0.000333086 7 1 -0.000079274 0.000060172 0.000072167 8 1 -0.000097137 -0.000026755 -0.000020961 9 1 -0.000009754 -0.000001919 0.000007084 10 6 -0.000495215 0.000276298 0.000652628 11 6 -0.000357750 0.000261695 0.000682635 12 1 0.000046072 -0.000056266 -0.000049259 13 1 -0.000058224 -0.000047127 -0.000037635 14 1 -0.000043316 0.000023735 0.000068952 15 1 -0.000051129 0.000031861 0.000075653 16 1 -0.000042208 0.000099825 0.000101152 17 16 0.001040236 0.000031816 0.000977731 18 8 0.000902456 0.000261396 0.000172000 19 8 -0.000330274 0.000952046 -0.001422092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422092 RMS 0.000399358 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024191966 at pt 36 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48111 # 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 0.126795 1.263212 1.567850 2 6 0 0.419333 -0.161817 1.237961 3 6 0 -0.800934 -0.841548 0.664741 4 6 0 -1.438361 -0.046905 -0.414639 5 6 0 -0.682480 1.247160 -0.703401 6 6 0 -0.453588 1.987117 0.597426 7 1 0 -0.717053 -2.614299 1.846681 8 1 0 0.388777 1.633617 2.551472 9 1 0 0.879962 -0.728610 2.066447 10 6 0 -1.210831 -2.045308 1.072791 11 6 0 -2.528290 -0.397552 -1.098171 12 1 0 -1.121497 1.862364 -1.514119 13 1 0 -0.737174 3.026534 0.665448 14 1 0 -2.953471 0.200097 -1.892322 15 1 0 -2.062348 -2.559052 0.649801 16 1 0 -3.072459 -1.315995 -0.921386 17 16 0 1.595427 -0.084861 -0.227839 18 8 0 0.619298 0.892421 -1.221518 19 8 0 1.711440 -1.445091 -0.734681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491681 0.000000 3 C 2.471094 1.509858 0.000000 4 C 2.845415 2.489040 1.484194 0.000000 5 C 2.411175 2.639715 2.499709 1.526218 0.000000 6 C 1.342612 2.406282 2.850706 2.476146 1.513961 7 H 3.978054 2.770665 2.132291 3.496479 4.627632 8 H 1.083211 2.224820 3.331908 3.867868 3.448352 9 H 2.187056 1.104455 2.191563 3.463399 3.743922 10 C 3.602864 2.496449 1.335499 2.501566 3.778142 11 C 4.112820 3.768497 2.507737 1.333459 2.503584 12 H 3.378721 3.747721 3.487310 2.225885 1.108366 13 H 2.161036 3.439602 3.868608 3.332308 2.245642 14 H 4.753004 4.615784 3.501001 2.130755 2.768984 15 H 4.499429 3.500201 2.131010 2.798799 4.268775 16 H 4.804563 4.264683 2.810822 2.130178 3.511307 17 S 2.683035 1.880875 2.666800 3.039770 2.681287 18 O 2.856680 2.683364 2.929451 2.401530 1.445307 19 O 3.891998 2.684707 2.938481 3.461011 3.602783 6 7 8 9 10 6 C 0.000000 7 H 4.775257 0.000000 8 H 2.157043 4.445715 0.000000 9 H 3.363265 2.480842 2.461022 0.000000 10 C 4.130355 1.080034 4.275480 2.663167 0.000000 11 C 3.586932 4.106908 5.094587 4.662680 3.027189 12 H 2.218172 5.612402 4.343072 4.851746 4.687215 13 H 1.079554 5.763220 2.600974 4.321925 5.110172 14 H 3.954959 5.186765 5.742204 5.588341 4.107376 15 H 4.822706 1.801497 5.215634 3.743606 1.080710 16 H 4.480605 3.859497 5.721984 4.989368 2.823880 17 S 3.028632 4.006152 3.483352 2.487982 3.661977 18 O 2.378655 4.847346 3.852008 3.675106 4.152526 19 O 4.271054 3.732031 4.693259 3.008491 3.488106 11 12 13 14 15 11 C 0.000000 12 H 2.694308 0.000000 13 H 4.247683 2.500702 0.000000 14 H 1.081036 2.502458 4.409411 0.000000 15 H 2.818615 5.011653 5.740653 3.856085 0.000000 16 H 1.082086 3.776181 5.179687 1.804276 2.243689 17 S 4.226143 3.581602 3.989958 4.852234 4.502354 18 O 3.403902 2.014143 3.155170 3.700536 4.754548 19 O 4.382325 4.424061 5.286918 5.080174 4.171232 16 17 18 19 16 H 0.000000 17 S 4.877074 0.000000 18 O 4.312336 1.701559 0.000000 19 O 4.789281 1.456219 2.625594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534632 1.1310024 0.9685950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9493636352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000854 0.000050 0.000539 Rot= 1.000000 0.000181 -0.000050 0.000081 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322589250161E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 -0.000278900 -0.000136839 -0.000079865 2 6 0.000000804 -0.000104099 -0.000046851 3 6 -0.000053670 -0.000254871 0.000019382 4 6 -0.000031892 -0.000242159 -0.000215104 5 6 0.000200988 -0.000217492 -0.000224656 6 6 -0.000219344 -0.000207277 -0.000174752 7 1 -0.000054626 0.000050597 0.000033221 8 1 -0.000052056 -0.000021107 -0.000019654 9 1 -0.000004457 -0.000002457 -0.000000484 10 6 -0.000324378 0.000258277 0.000387831 11 6 -0.000131113 0.000142994 0.000405066 12 1 0.000028691 -0.000033850 -0.000022441 13 1 -0.000034670 -0.000033177 -0.000019609 14 1 -0.000019781 0.000010622 0.000040582 15 1 -0.000031710 0.000031200 0.000048282 16 1 -0.000002262 0.000074316 0.000055805 17 16 0.000565954 -0.000105124 0.000408960 18 8 0.000469652 0.000193849 0.000147470 19 8 -0.000027230 0.000596595 -0.000743181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743181 RMS 0.000221315 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039951299 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78578 # 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 0.119146 1.258009 1.565647 2 6 0 0.419687 -0.166176 1.235715 3 6 0 -0.801835 -0.845211 0.664406 4 6 0 -1.435150 -0.052117 -0.418675 5 6 0 -0.677502 1.240871 -0.709702 6 6 0 -0.460222 1.980656 0.593638 7 1 0 -0.737654 -2.603499 1.869032 8 1 0 0.373477 1.627797 2.551427 9 1 0 0.879373 -0.731367 2.065837 10 6 0 -1.224735 -2.039255 1.087517 11 6 0 -2.535189 -0.394478 -1.090009 12 1 0 -1.114896 1.853617 -1.523208 13 1 0 -0.750357 3.018178 0.661826 14 1 0 -2.962244 0.204060 -1.882464 15 1 0 -2.081224 -2.549488 0.670312 16 1 0 -3.086291 -1.307045 -0.904513 17 16 0 1.601782 -0.083653 -0.223461 18 8 0 0.629535 0.896557 -1.218806 19 8 0 1.714415 -1.435569 -0.752671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492476 0.000000 3 C 2.466572 1.509833 0.000000 4 C 2.840740 2.488058 1.484302 0.000000 5 C 2.410841 2.639745 2.501074 1.526612 0.000000 6 C 1.342642 2.407363 2.847320 2.471322 1.514328 7 H 3.967039 2.771475 2.132327 3.497092 4.629543 8 H 1.083139 2.225214 3.325353 3.861962 3.448077 9 H 2.187637 1.104471 2.191672 3.462831 3.743955 10 C 3.592572 2.496900 1.335518 2.502320 3.780038 11 C 4.102282 3.767281 2.507120 1.333411 2.503996 12 H 3.379147 3.747821 3.488171 2.225843 1.108405 13 H 2.161278 3.440707 3.863733 3.326130 2.246157 14 H 4.742915 4.614929 3.500698 2.130803 2.769547 15 H 4.487794 3.500630 2.131064 2.800029 4.271030 16 H 4.791244 4.263101 2.809544 2.130058 3.511707 17 S 2.683128 1.879722 2.673135 3.043363 2.680659 18 O 2.853826 2.682929 2.937526 2.408966 1.444329 19 O 3.895491 2.690977 2.947566 3.456190 3.589770 6 7 8 9 10 6 C 0.000000 7 H 4.766349 0.000000 8 H 2.156967 4.427657 0.000000 9 H 3.364069 2.481610 2.461175 0.000000 10 C 4.121660 1.079993 4.259646 2.663634 0.000000 11 C 3.575111 4.106925 5.080354 4.661769 3.027243 12 H 2.219408 5.613866 4.343835 4.851855 4.688539 13 H 1.079481 5.749850 2.601299 4.322772 5.097438 14 H 3.943030 5.186995 5.728303 5.587676 4.107577 15 H 4.812041 1.801396 5.197487 3.744088 1.080728 16 H 4.466505 3.858683 5.703228 4.988073 2.823066 17 S 3.029998 4.025061 3.483935 2.486422 3.678619 18 O 2.376509 4.863573 3.849017 3.674430 4.168504 19 O 4.267575 3.774922 4.700999 3.022778 3.519848 11 12 13 14 15 11 C 0.000000 12 H 2.694220 0.000000 13 H 4.230930 2.502692 0.000000 14 H 1.081022 2.502558 4.391482 0.000000 15 H 2.819376 5.013247 5.724525 3.856798 0.000000 16 H 1.082082 3.776104 5.159221 1.804222 2.243634 17 S 4.238166 3.580879 3.992199 4.864710 4.521472 18 O 3.420357 2.012875 3.153118 3.717644 4.774119 19 O 4.388257 4.406526 5.283159 5.082908 4.203876 16 17 18 19 16 H 0.000000 17 S 4.892703 0.000000 18 O 4.331513 1.701995 0.000000 19 O 4.804826 1.456168 2.614012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576264 1.1251763 0.9672265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827510609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6IRCextendoTS.chk" B after Tr= -0.000900 0.000048 0.000589 Rot= 1.000000 0.000182 -0.000045 0.000106 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323429797244E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 -0.000049379 -0.000065055 -0.000012814 2 6 0.000001032 -0.000053633 -0.000031263 3 6 -0.000095578 -0.000227667 0.000067109 4 6 -0.000091713 -0.000109516 -0.000090614 5 6 0.000049067 -0.000050833 -0.000033371 6 6 -0.000051774 -0.000073363 -0.000034792 7 1 -0.000026091 0.000043790 -0.000007562 8 1 -0.000012100 -0.000014250 -0.000013270 9 1 0.000000420 -0.000004400 -0.000004251 10 6 -0.000103571 0.000251933 0.000108433 11 6 0.000051721 0.000031972 0.000110796 12 1 0.000009874 -0.000010492 0.000000098 13 1 -0.000006617 -0.000019059 -0.000004812 14 1 0.000001660 0.000000289 0.000010933 15 1 0.000000000 0.000034399 0.000021633 16 1 0.000023595 0.000040468 0.000010186 17 16 0.000145849 -0.000099185 0.000005192 18 8 0.000065904 0.000058723 0.000045563 19 8 0.000087701 0.000265878 -0.000147195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265878 RMS 0.000080684 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103840445 at pt 149 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 = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08687 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001284 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08687 2 -0.04179 -5.78578 3 -0.04161 -5.48111 4 -0.04131 -5.17633 5 -0.04090 -4.87172 6 -0.04035 -4.56735 7 -0.03964 -4.26329 8 -0.03870 -3.95974 9 -0.03745 -3.65639 10 -0.03574 -3.35256 11 -0.03346 -3.04841 12 -0.03054 -2.74432 13 -0.02691 -2.44001 14 -0.02261 -2.13531 15 -0.01785 -1.83038 16 -0.01299 -1.52534 17 -0.00846 -1.22027 18 -0.00469 -0.91519 19 -0.00199 -0.61011 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30500 23 -0.00126 0.60999 24 -0.00246 0.91501 25 -0.00380 1.22005 26 -0.00518 1.52510 27 -0.00654 1.83018 28 -0.00783 2.13526 29 -0.00906 2.44036 30 -0.01020 2.74547 31 -0.01126 3.05058 32 -0.01224 3.35569 33 -0.01314 3.66081 34 -0.01396 3.96591 35 -0.01471 4.27102 36 -0.01540 4.57611 37 -0.01602 4.88120 38 -0.01659 5.18628 39 -0.01712 5.49136 40 -0.01759 5.79644 41 -0.01803 6.10152 42 -0.01843 6.40660 43 -0.01880 6.71169 44 -0.01913 7.01678 45 -0.01944 7.32188 46 -0.01972 7.62699 47 -0.01998 7.93210 48 -0.02022 8.23721 49 -0.02044 8.54231 50 -0.02064 8.84742 51 -0.02083 9.15253 52 -0.02100 9.45763 53 -0.02116 9.76273 54 -0.02131 10.06783 55 -0.02144 10.37293 56 -0.02157 10.67803 57 -0.02169 10.98312 58 -0.02180 11.28822 59 -0.02191 11.59332 60 -0.02200 11.89842 61 -0.02209 12.20352 62 -0.02218 12.50862 63 -0.02226 12.81372 64 -0.02233 13.11882 65 -0.02240 13.42392 66 -0.02246 13.72902 67 -0.02252 14.03412 68 -0.02258 14.33921 69 -0.02263 14.64431 70 -0.02268 14.94941 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119146 1.258009 1.565647 2 6 0 0.419687 -0.166176 1.235715 3 6 0 -0.801835 -0.845211 0.664406 4 6 0 -1.435150 -0.052117 -0.418675 5 6 0 -0.677502 1.240871 -0.709702 6 6 0 -0.460222 1.980656 0.593638 7 1 0 -0.737654 -2.603499 1.869032 8 1 0 0.373477 1.627797 2.551427 9 1 0 0.879373 -0.731367 2.065837 10 6 0 -1.224735 -2.039255 1.087517 11 6 0 -2.535189 -0.394478 -1.090009 12 1 0 -1.114896 1.853617 -1.523208 13 1 0 -0.750357 3.018178 0.661826 14 1 0 -2.962244 0.204060 -1.882464 15 1 0 -2.081224 -2.549488 0.670312 16 1 0 -3.086291 -1.307045 -0.904513 17 16 0 1.601782 -0.083653 -0.223461 18 8 0 0.629535 0.896557 -1.218806 19 8 0 1.714415 -1.435569 -0.752671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492476 0.000000 3 C 2.466572 1.509833 0.000000 4 C 2.840740 2.488058 1.484302 0.000000 5 C 2.410841 2.639745 2.501074 1.526612 0.000000 6 C 1.342642 2.407363 2.847320 2.471322 1.514328 7 H 3.967039 2.771475 2.132327 3.497092 4.629543 8 H 1.083139 2.225214 3.325353 3.861962 3.448077 9 H 2.187637 1.104471 2.191672 3.462831 3.743955 10 C 3.592572 2.496900 1.335518 2.502320 3.780038 11 C 4.102282 3.767281 2.507120 1.333411 2.503996 12 H 3.379147 3.747821 3.488171 2.225843 1.108405 13 H 2.161278 3.440707 3.863733 3.326130 2.246157 14 H 4.742915 4.614929 3.500698 2.130803 2.769547 15 H 4.487794 3.500630 2.131064 2.800029 4.271030 16 H 4.791244 4.263101 2.809544 2.130058 3.511707 17 S 2.683128 1.879722 2.673135 3.043363 2.680659 18 O 2.853826 2.682929 2.937526 2.408966 1.444329 19 O 3.895491 2.690977 2.947566 3.456190 3.589770 6 7 8 9 10 6 C 0.000000 7 H 4.766349 0.000000 8 H 2.156967 4.427657 0.000000 9 H 3.364069 2.481610 2.461175 0.000000 10 C 4.121660 1.079993 4.259646 2.663634 0.000000 11 C 3.575111 4.106925 5.080354 4.661769 3.027243 12 H 2.219408 5.613866 4.343835 4.851855 4.688539 13 H 1.079481 5.749850 2.601299 4.322772 5.097438 14 H 3.943030 5.186995 5.728303 5.587676 4.107577 15 H 4.812041 1.801396 5.197487 3.744088 1.080728 16 H 4.466505 3.858683 5.703228 4.988073 2.823066 17 S 3.029998 4.025061 3.483935 2.486422 3.678619 18 O 2.376509 4.863573 3.849017 3.674430 4.168504 19 O 4.267575 3.774922 4.700999 3.022778 3.519848 11 12 13 14 15 11 C 0.000000 12 H 2.694220 0.000000 13 H 4.230930 2.502692 0.000000 14 H 1.081022 2.502558 4.391482 0.000000 15 H 2.819376 5.013247 5.724525 3.856798 0.000000 16 H 1.082082 3.776104 5.159221 1.804222 2.243634 17 S 4.238166 3.580879 3.992199 4.864710 4.521472 18 O 3.420357 2.012875 3.153118 3.717644 4.774119 19 O 4.388257 4.406526 5.283159 5.082908 4.203876 16 17 18 19 16 H 0.000000 17 S 4.892703 0.000000 18 O 4.331513 1.701995 0.000000 19 O 4.804826 1.456168 2.614012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576264 1.1251763 0.9672265 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250490 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821063 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357938 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851042 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843089 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837329 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822885 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572438 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652837 Mulliken charges: 1 1 C -0.095522 2 C -0.413736 3 C 0.085291 4 C -0.045772 5 C 0.156446 6 C -0.250490 7 H 0.160806 8 H 0.149642 9 H 0.178937 10 C -0.357938 11 C -0.313005 12 H 0.148958 13 H 0.164211 14 H 0.156911 15 H 0.162671 16 H 0.160752 17 S 1.177115 18 O -0.572438 19 O -0.652837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234799 3 C 0.085291 4 C -0.045772 5 C 0.305405 6 C -0.086279 10 C -0.034462 11 C 0.004658 17 S 1.177115 18 O -0.572438 19 O -0.652837 APT charges: 1 1 C -0.095522 2 C -0.413736 3 C 0.085291 4 C -0.045772 5 C 0.156446 6 C -0.250490 7 H 0.160806 8 H 0.149642 9 H 0.178937 10 C -0.357938 11 C -0.313005 12 H 0.148958 13 H 0.164211 14 H 0.156911 15 H 0.162671 16 H 0.160752 17 S 1.177115 18 O -0.572438 19 O -0.652837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234799 3 C 0.085291 4 C -0.045772 5 C 0.305405 6 C -0.086279 10 C -0.034462 11 C 0.004658 17 S 1.177115 18 O -0.572438 19 O -0.652837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1062 Y= 1.5585 Z= 3.1225 Tot= 3.6610 N-N= 3.528827510609D+02 E-N=-6.338402498887D+02 KE=-3.453725429980D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.982 -8.767 86.534 12.505 -11.315 66.954 This type of calculation cannot be archived. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 1 hours 5 minutes 22.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 14:42:50 2017.