Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12860. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,18=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=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.73066 -0.51433 -0.81672 C 1.56001 -0.37659 -0.17966 C 1.05195 0.9138 0.35959 C 1.67681 2.08648 0.17603 H 0.88448 -2.45355 -0.53019 H 3.08705 -1.45536 -1.21124 C 0.67969 -1.55408 0.05332 C -0.20514 0.82213 1.13115 H 2.59808 2.19374 -0.37593 C -0.57187 -0.37528 1.72976 C -0.1215 -1.5984 1.1865 H -0.62277 1.76285 1.49509 H -1.30596 -0.38695 2.53807 H -0.5153 -2.53867 1.55933 S -1.39805 0.37198 -0.78906 O -0.65247 -0.83871 -1.16802 O -2.75921 0.48613 -0.3669 H 3.41753 0.30309 -0.9869 H 1.31549 3.02143 0.57624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730662 -0.514332 -0.816724 2 6 0 1.560005 -0.376593 -0.179658 3 6 0 1.051945 0.913797 0.359591 4 6 0 1.676814 2.086481 0.176032 5 1 0 0.884478 -2.453554 -0.530186 6 1 0 3.087050 -1.455363 -1.211244 7 6 0 0.679694 -1.554083 0.053317 8 6 0 -0.205138 0.822127 1.131152 9 1 0 2.598076 2.193736 -0.375929 10 6 0 -0.571871 -0.375281 1.729756 11 6 0 -0.121503 -1.598396 1.186500 12 1 0 -0.622773 1.762852 1.495089 13 1 0 -1.305961 -0.386953 2.538067 14 1 0 -0.515298 -2.538665 1.559325 15 16 0 -1.398050 0.371984 -0.789060 16 8 0 -0.652471 -0.838713 -1.168015 17 8 0 -2.759211 0.486132 -0.366897 18 1 0 3.417534 0.303094 -0.986900 19 1 0 1.315493 3.021434 0.576240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339874 0.000000 3 C 2.498271 1.487959 0.000000 4 C 2.976640 2.491364 1.341396 0.000000 5 H 2.692783 2.212007 3.486947 4.662452 0.000000 6 H 1.080832 2.135364 3.496011 4.056841 2.512280 7 C 2.458561 1.488525 2.514519 3.776641 1.091540 8 C 3.768191 2.504173 1.477825 2.460201 3.831109 9 H 2.746909 2.778976 2.137698 1.079300 4.955554 10 C 4.172603 2.861950 2.485126 3.678439 3.398163 11 C 3.650061 2.487300 2.893419 4.222950 2.165711 12 H 4.666430 3.485186 2.194295 2.670720 4.914430 13 H 5.250255 3.949671 3.463730 4.538065 4.299191 14 H 4.503309 3.464895 3.976821 5.301965 2.516480 15 S 4.222864 3.111564 2.759608 3.650437 3.641513 16 O 3.416755 2.466871 2.882691 3.973511 2.318782 17 O 5.598391 4.408512 3.903280 4.747021 4.684537 18 H 1.081174 2.136359 2.789625 2.750088 3.771481 19 H 4.055206 3.489664 2.135071 1.079285 5.602272 6 7 8 9 10 6 H 0.000000 7 C 2.721070 0.000000 8 C 4.638133 2.755182 0.000000 9 H 3.775284 4.232090 3.465633 0.000000 10 C 4.817028 2.401341 1.388022 4.591549 0.000000 11 C 4.008048 1.388519 2.422600 4.921134 1.412080 12 H 5.607489 3.844110 1.091711 3.749698 2.151574 13 H 5.873447 3.388067 2.157104 5.512970 1.091967 14 H 4.671885 2.159969 3.402125 5.986144 2.170824 15 S 4.861436 2.955732 2.304969 4.411177 2.754162 16 O 3.790270 1.943726 2.871353 4.515441 2.935701 17 O 6.217804 4.020588 2.979989 5.622857 3.149991 18 H 1.803253 3.467986 4.228391 2.149261 4.873989 19 H 5.135682 4.648983 2.730787 1.799091 4.053445 11 12 13 14 15 11 C 0.000000 12 H 3.412402 0.000000 13 H 2.167318 2.485198 0.000000 14 H 1.085439 4.303339 2.492579 0.000000 15 S 3.068356 2.784404 3.413831 3.842661 0.000000 16 O 2.530373 3.723056 3.790274 3.216681 1.471490 17 O 3.703485 3.108275 3.363485 4.230233 1.429689 18 H 4.567725 4.961375 5.934051 5.479601 4.820139 19 H 4.876495 2.487004 4.726298 5.935735 4.030750 16 17 18 19 16 O 0.000000 17 O 2.614452 0.000000 18 H 4.231012 6.210482 0.000000 19 H 4.670765 4.890856 3.775097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588783 0.9421922 0.8589940 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.160203341478 -0.971946621379 -1.543384686155 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.947982215932 -0.711657633562 -0.339504417582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.987887956858 1.726826071053 0.679528509850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.168719235789 3.942877671469 0.332652270624 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.671421190562 -4.636545112246 -1.001906339490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 5.833679058525 -2.750237493935 -2.288919440101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.284435514166 -2.936791257773 0.100754528227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -0.387654639448 1.553594876451 2.137567494666 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.909652112423 4.145560247852 -0.710402855410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.080679573339 -0.709178312875 3.268765116716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.229607394324 -3.020530691900 2.242160056669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.176870412956 3.331307492810 2.825308754290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.467908630229 -0.731235196298 4.796251536915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.973772096824 -4.797381593142 2.946697202162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.641931620081 0.702947885815 -1.491107302415 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -1.232991499650 -1.584937874091 -2.207228469102 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.214153132846 0.918656344432 -0.693334848977 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.458203309825 0.572764652521 -1.864970720545 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.485921499728 5.709682788589 1.088935786814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636216223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062255611E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.01832 -0.14986 -0.12287 -0.34722 0.30608 2 1PX -0.01550 0.07822 0.04866 0.08863 -0.09071 3 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04504 4 1PZ 0.00751 -0.04285 -0.03231 -0.05187 0.03916 5 2 C 1S 0.07717 -0.33124 -0.20270 -0.31861 0.28878 6 1PX -0.03659 0.05968 -0.00520 -0.13757 0.07027 7 1PY 0.00484 -0.00400 -0.01203 -0.08996 -0.19274 8 1PZ 0.01454 -0.03319 -0.02213 0.06777 -0.07196 9 3 C 1S 0.09590 -0.31220 -0.20565 -0.29256 -0.33516 10 1PX -0.03572 0.02284 -0.00693 -0.14015 0.05898 11 1PY -0.02632 0.06634 0.01797 -0.06303 -0.17931 12 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 13 4 C 1S 0.02724 -0.13590 -0.11832 -0.31356 -0.33671 14 1PX -0.01406 0.03617 0.02340 0.02110 0.08536 15 1PY -0.01845 0.07561 0.05401 0.10385 0.07288 16 1PZ 0.00298 -0.00849 -0.00911 0.00722 -0.03916 17 5 H 1S 0.02157 -0.09746 -0.04472 0.02226 0.17206 18 6 H 1S 0.00530 -0.04993 -0.04144 -0.11962 0.14041 19 7 C 1S 0.08925 -0.31022 -0.14154 0.10932 0.37109 20 1PX -0.02673 0.01369 -0.03190 -0.12449 0.05111 21 1PY 0.03928 -0.09047 -0.02804 -0.04167 0.01022 22 1PZ 0.01721 -0.04568 -0.04840 0.11699 -0.00385 23 8 C 1S 0.14405 -0.26345 -0.17421 0.14106 -0.34807 24 1PX -0.01458 -0.06250 -0.03113 -0.09307 -0.05652 25 1PY -0.04763 0.08563 0.03548 -0.13500 -0.03349 26 1PZ -0.03495 0.02209 -0.00343 0.08533 0.01378 27 9 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10425 28 10 C 1S 0.13048 -0.26550 -0.16744 0.38708 -0.13405 29 1PX 0.01133 -0.06621 -0.03450 0.02424 -0.00241 30 1PY 0.01378 0.00096 -0.01109 -0.04455 -0.13034 31 1PZ -0.05635 0.08341 0.03586 -0.05444 0.00746 32 11 C 1S 0.10122 -0.27316 -0.14399 0.35311 0.16292 33 1PX -0.00171 -0.03622 -0.02180 -0.02675 0.07559 34 1PY 0.04798 -0.09255 -0.04753 0.08848 -0.04918 35 1PZ -0.02356 0.05762 0.00839 0.00735 -0.09754 36 12 H 1S 0.04679 -0.07391 -0.06398 0.03668 -0.16197 37 13 H 1S 0.03844 -0.07349 -0.05424 0.14773 -0.05682 38 14 H 1S 0.02615 -0.07596 -0.04269 0.13014 0.06586 39 15 S 1S 0.60942 0.10623 0.10001 -0.04458 -0.02018 40 1PX -0.12713 -0.26903 0.26946 0.00180 -0.05262 41 1PY -0.16399 0.07762 -0.24164 0.01688 -0.02018 42 1PZ 0.06223 0.02618 -0.14677 0.04497 -0.02511 43 1D 0 -0.04558 -0.01299 -0.01208 0.00825 -0.00665 44 1D+1 -0.04294 -0.02581 0.00207 0.00744 -0.00662 45 1D-1 0.02212 -0.00052 0.02331 -0.00652 -0.00421 46 1D+2 0.03779 0.04197 -0.05627 -0.00152 0.00712 47 1D-2 -0.05141 0.00478 -0.04214 0.00734 -0.00320 48 16 O 1S 0.38060 -0.21625 0.61730 -0.07583 0.03555 49 1PX -0.12131 -0.03941 -0.10596 0.01915 0.03750 50 1PY 0.16582 -0.03558 0.17025 -0.03687 -0.03339 51 1PZ 0.08650 -0.05814 0.03294 0.02404 0.02383 52 17 O 1S 0.46268 0.40683 -0.38594 -0.02776 0.07630 53 1PX 0.25082 0.14054 -0.09905 -0.01003 0.00910 54 1PY -0.04848 -0.00708 -0.02096 0.00250 -0.00684 55 1PZ -0.07110 -0.05442 0.01869 0.01521 -0.01369 56 18 H 1S 0.00557 -0.05135 -0.04641 -0.15121 0.08967 57 19 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14794 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.36803 0.26029 0.17630 0.10774 -0.22134 2 1PX -0.01916 0.08249 0.11019 0.07721 -0.20028 3 1PY 0.00186 0.03997 -0.12434 -0.01259 -0.03571 4 1PZ 0.01034 -0.03104 -0.08885 -0.03644 0.08856 5 2 C 1S 0.11433 -0.15250 -0.23522 -0.09443 0.19071 6 1PX 0.19105 0.21737 0.07341 0.05182 -0.08650 7 1PY 0.01446 0.05178 -0.27500 -0.00476 -0.16360 8 1PZ -0.09956 -0.09091 -0.11059 -0.01138 -0.00696 9 3 C 1S -0.13670 -0.13257 -0.22261 -0.01152 -0.20529 10 1PX -0.08553 0.19027 -0.12504 -0.08289 0.15207 11 1PY -0.14356 0.18820 0.25557 0.04214 -0.01522 12 1PZ 0.03763 -0.06496 0.12041 0.01193 -0.10738 13 4 C 1S -0.31828 0.32232 0.18888 -0.03284 0.23912 14 1PX 0.02456 0.07424 -0.01264 -0.03136 0.14372 15 1PY 0.02426 0.04528 0.17896 0.01050 0.16591 16 1PZ -0.00798 -0.03195 0.03870 0.00527 -0.06505 17 5 H 1S -0.14886 -0.08232 0.24118 -0.00363 0.06486 18 6 H 1S 0.16220 0.12233 0.18649 0.08050 -0.14875 19 7 C 1S -0.33717 -0.19082 0.25701 0.01057 0.12449 20 1PX 0.09980 -0.10036 0.00878 -0.02736 0.19030 21 1PY 0.07609 -0.08586 -0.18251 -0.07810 0.11416 22 1PZ -0.08857 0.09588 -0.09862 0.12717 -0.14079 23 8 C 1S 0.27441 -0.24971 0.27638 0.03121 -0.13713 24 1PX -0.11087 -0.08294 -0.11753 -0.00701 -0.19288 25 1PY -0.09732 -0.06288 0.14269 0.07559 -0.14515 26 1PZ 0.10495 0.08884 0.10136 -0.12680 0.12194 27 9 H 1S -0.12579 0.20263 0.08858 -0.02816 0.20767 28 10 C 1S 0.29100 0.27481 -0.05396 -0.15731 0.20192 29 1PX -0.03889 -0.05563 -0.02952 0.02268 -0.10865 30 1PY 0.18128 -0.22784 0.22439 -0.04589 0.08967 31 1PZ 0.02148 0.06795 -0.00062 -0.07956 0.08435 32 11 C 1S -0.25403 0.31614 -0.10318 0.12724 -0.23285 33 1PX -0.10198 -0.13684 0.08780 0.03481 0.00723 34 1PY 0.12115 0.02045 -0.09793 -0.09386 0.15079 35 1PZ 0.15131 0.15802 -0.14986 -0.04458 0.01533 36 12 H 1S 0.11843 -0.10621 0.24489 0.03026 -0.06849 37 13 H 1S 0.15102 0.17472 -0.01382 -0.11610 0.17399 38 14 H 1S -0.12287 0.19088 -0.04570 0.08860 -0.18385 39 15 S 1S 0.03620 -0.02964 -0.05041 0.48303 0.18344 40 1PX 0.03573 -0.03717 -0.00152 0.07597 0.00604 41 1PY 0.00528 -0.05085 0.02054 0.04413 0.00632 42 1PZ 0.02394 -0.05016 0.04851 0.00852 -0.00186 43 1D 0 0.00806 -0.00297 0.00464 0.00742 0.00293 44 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 45 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 46 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 47 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00176 48 16 O 1S -0.03829 0.04949 0.10100 -0.46683 -0.17062 49 1PX -0.03848 -0.07467 0.06046 -0.15653 -0.00898 50 1PY 0.04799 0.00618 -0.09040 0.24147 0.09268 51 1PZ -0.03251 -0.03577 0.01855 0.06518 0.03338 52 17 O 1S -0.07646 0.00481 0.03288 -0.46372 -0.18800 53 1PX 0.00414 -0.01110 -0.01146 0.22389 0.10928 54 1PY 0.00241 -0.01338 0.00991 -0.00803 -0.01130 55 1PZ 0.01258 -0.01124 0.02395 -0.05707 -0.02905 56 18 H 1S 0.15699 0.17644 0.08390 0.07623 -0.19597 57 19 H 1S -0.14102 0.15068 0.19036 -0.00359 0.15956 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S 0.08661 -0.01818 -0.04831 0.00249 0.00425 2 1PX 0.24742 0.10946 -0.25779 -0.10756 -0.07002 3 1PY 0.03870 0.31742 0.16769 0.01306 0.04041 4 1PZ -0.11412 -0.00911 0.20691 -0.04942 0.07088 5 2 C 1S -0.10336 -0.06983 0.18698 0.04987 0.00997 6 1PX -0.12874 0.01824 0.19207 -0.06251 0.10234 7 1PY 0.02653 0.31615 0.04828 0.01707 0.00391 8 1PZ 0.08541 0.01132 -0.01173 -0.18024 -0.00397 9 3 C 1S -0.09974 0.02624 -0.20388 -0.05269 -0.00966 10 1PX -0.05171 0.22610 -0.00386 -0.13466 0.01241 11 1PY -0.13609 -0.09895 -0.15458 -0.00280 -0.00244 12 1PZ 0.01244 -0.17699 0.01699 -0.14167 0.10039 13 4 C 1S 0.09136 -0.04691 0.03385 0.00580 -0.00103 14 1PX 0.17101 0.19051 0.18130 -0.03868 -0.00445 15 1PY 0.19104 -0.22787 0.26199 0.11629 0.03604 16 1PZ -0.06948 -0.16654 -0.04588 -0.06552 0.06936 17 5 H 1S -0.18364 0.15482 -0.20187 -0.06590 -0.01294 18 6 H 1S 0.09853 -0.15645 -0.23345 -0.02030 -0.05795 19 7 C 1S -0.01957 0.09420 -0.12945 -0.10201 -0.04285 20 1PX -0.13303 -0.20469 -0.04224 -0.13314 -0.05157 21 1PY 0.20439 -0.23602 0.06860 0.13843 -0.00171 22 1PZ 0.13771 -0.01701 0.23044 -0.21483 -0.02398 23 8 C 1S -0.02101 0.01767 0.19870 -0.00605 0.02200 24 1PX 0.04026 -0.23089 -0.13742 -0.13685 0.08564 25 1PY -0.28383 -0.08680 0.15141 0.12903 -0.05500 26 1PZ -0.06876 0.11492 0.11189 -0.24831 0.05043 27 9 H 1S 0.18205 0.12997 0.15265 0.01083 -0.02451 28 10 C 1S -0.03604 0.01084 -0.17099 -0.06861 0.00833 29 1PX 0.21684 -0.13292 0.10662 -0.15196 0.15646 30 1PY 0.05252 0.25670 0.10017 -0.18471 -0.02354 31 1PZ -0.29298 0.01496 -0.11516 -0.09936 -0.09062 32 11 C 1S -0.05228 -0.06454 0.17653 0.04276 0.02844 33 1PX 0.12416 0.04549 0.05899 -0.27183 0.00265 34 1PY 0.30008 -0.15700 -0.19115 -0.01452 0.09606 35 1PZ -0.18101 -0.22287 -0.01392 0.05141 0.02308 36 12 H 1S -0.18851 0.03504 0.24724 0.05794 -0.02997 37 13 H 1S -0.25733 0.07055 -0.19350 -0.01342 -0.12134 38 14 H 1S -0.25815 -0.00497 0.17982 0.10769 -0.03731 39 15 S 1S -0.04479 0.02686 -0.06440 0.04710 0.02764 40 1PX 0.04499 -0.01621 0.01328 0.13918 -0.32972 41 1PY -0.02534 0.01397 -0.03431 0.16480 0.18621 42 1PZ 0.08926 0.11884 -0.03161 0.37486 -0.03907 43 1D 0 -0.00048 0.00587 0.00422 0.01051 -0.00124 44 1D+1 0.00697 0.00233 -0.00040 -0.00454 -0.00198 45 1D-1 -0.01288 -0.01429 0.01517 -0.03003 -0.01068 46 1D+2 0.00107 0.00135 -0.01898 0.02441 0.05890 47 1D-2 -0.00368 0.00881 -0.00338 -0.00578 0.03262 48 16 O 1S -0.02232 0.02099 0.01660 0.08212 0.25920 49 1PX 0.04839 0.04884 -0.10759 0.35972 0.10644 50 1PY 0.00076 -0.11717 0.04659 -0.12865 -0.44961 51 1PZ 0.12383 0.10718 -0.06722 0.28544 -0.21341 52 17 O 1S 0.05700 -0.07678 0.07435 -0.02915 -0.33213 53 1PX -0.03921 0.09268 -0.09429 0.14364 0.45354 54 1PY -0.01047 -0.00729 -0.00003 0.10524 0.06827 55 1PZ 0.05966 0.04838 0.02212 0.24994 -0.28071 56 18 H 1S 0.18336 0.20041 -0.06820 -0.03350 -0.01869 57 19 H 1S 0.09571 -0.22938 0.12377 0.06455 0.03877 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 1 1 C 1S 0.00956 0.01146 -0.00635 0.03471 0.03105 2 1PX -0.26268 0.11227 -0.19396 -0.02280 -0.02246 3 1PY -0.07601 -0.02652 -0.07404 0.50517 -0.22499 4 1PZ 0.14359 -0.03229 0.02713 0.10712 0.00596 5 2 C 1S -0.02460 0.02875 -0.07792 -0.00652 0.04391 6 1PX 0.28652 -0.10850 0.15768 0.12174 0.02607 7 1PY -0.06492 -0.10043 -0.03859 0.05879 0.11788 8 1PZ -0.11777 0.08716 -0.18285 -0.08091 0.07480 9 3 C 1S -0.01060 -0.04799 -0.03311 -0.04107 0.04610 10 1PX 0.12803 0.17915 0.06589 -0.10308 0.08193 11 1PY 0.27214 0.16225 0.21247 0.05920 -0.08447 12 1PZ 0.01753 -0.09125 -0.10237 0.04501 -0.01959 13 4 C 1S 0.00806 -0.01150 0.02047 -0.03596 0.02598 14 1PX -0.20076 -0.08112 -0.00466 -0.29587 -0.23051 15 1PY -0.20166 -0.20161 -0.24701 0.21337 0.16066 16 1PZ 0.11672 0.00765 -0.10492 0.20582 0.20222 17 5 H 1S -0.02998 -0.30706 0.05821 0.08032 -0.16100 18 6 H 1S -0.05179 0.04939 -0.01139 -0.33563 0.15496 19 7 C 1S -0.02772 0.05374 -0.02170 0.08926 -0.05843 20 1PX -0.11915 -0.07937 -0.02064 -0.07232 -0.14875 21 1PY -0.04977 0.35223 -0.11325 -0.08446 0.02905 22 1PZ 0.06485 0.27599 -0.00856 -0.00064 0.21460 23 8 C 1S -0.03438 -0.06153 0.02826 -0.07224 -0.08707 24 1PX -0.07742 -0.21602 -0.10957 0.07345 -0.03748 25 1PY -0.09729 0.37089 -0.15701 0.03657 -0.28052 26 1PZ 0.03845 0.14266 0.00402 -0.05823 0.05400 27 9 H 1S -0.18195 -0.07462 0.01974 -0.23975 -0.20812 28 10 C 1S 0.01958 -0.02958 0.03581 0.06212 0.00076 29 1PX 0.05703 -0.10387 0.16385 -0.04347 -0.13684 30 1PY 0.02877 -0.10244 0.04079 -0.09808 0.33611 31 1PZ -0.18679 0.13975 -0.23068 0.07259 0.11154 32 11 C 1S 0.00163 0.04563 0.04399 -0.04626 -0.00804 33 1PX 0.01797 0.18596 0.02098 0.06423 0.13065 34 1PY 0.16142 0.18990 0.10878 0.18227 -0.31302 35 1PZ -0.15017 -0.16344 -0.00470 -0.10080 -0.19553 36 12 H 1S -0.05107 0.28633 -0.05474 -0.04175 -0.19690 37 13 H 1S -0.11861 0.11307 -0.19424 0.09816 0.13393 38 14 H 1S -0.13703 -0.17906 -0.05162 -0.18175 0.11095 39 15 S 1S -0.08383 0.00285 0.10273 0.04549 0.01761 40 1PX -0.05160 -0.02266 0.18422 0.07599 0.04470 41 1PY -0.26125 0.09152 0.29527 0.06932 0.12619 42 1PZ 0.22082 -0.02565 -0.15119 -0.07983 0.05248 43 1D 0 0.00459 -0.00825 0.00581 -0.00754 0.00091 44 1D+1 0.00502 -0.01032 -0.00524 0.00600 -0.02156 45 1D-1 -0.02488 0.00605 0.03029 0.00415 0.00906 46 1D+2 -0.04148 0.01005 0.01765 0.00296 0.00734 47 1D-2 0.03844 -0.02298 -0.06942 -0.02534 -0.04159 48 16 O 1S -0.06364 0.05260 0.02827 -0.03303 0.05503 49 1PX -0.22420 0.07819 0.23847 0.07233 0.09810 50 1PY -0.13535 0.00699 0.23938 0.11089 0.02669 51 1PZ 0.27256 -0.00754 -0.20862 0.00305 -0.00486 52 17 O 1S -0.02665 -0.03041 0.11475 0.05545 -0.00251 53 1PX 0.02008 0.06203 -0.13247 -0.08934 0.07643 54 1PY -0.26600 0.11164 0.40079 0.11159 0.21155 55 1PZ 0.18396 -0.03842 -0.05292 -0.04791 0.08928 56 18 H 1S -0.18070 0.04712 -0.13329 0.25358 -0.13948 57 19 H 1S -0.04632 -0.10206 -0.17289 0.23811 0.22670 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 1 1 C 1S -0.01280 -0.03016 0.01881 -0.02449 0.00803 2 1PX 0.11741 0.18499 -0.04009 0.12663 -0.06958 3 1PY 0.06088 0.20052 0.07751 -0.14495 -0.12031 4 1PZ 0.20552 -0.08179 0.10988 0.05935 -0.02997 5 2 C 1S -0.03132 0.05274 -0.03864 0.04115 -0.02718 6 1PX 0.14689 -0.22132 0.10174 0.01024 0.06748 7 1PY -0.13918 -0.14696 -0.21158 0.20068 0.22954 8 1PZ 0.24749 0.04130 -0.00772 0.22765 -0.02708 9 3 C 1S -0.00350 -0.06104 -0.02317 0.01049 0.01263 10 1PX 0.05327 0.22192 0.00698 0.30704 0.14581 11 1PY 0.01720 0.13856 0.11391 -0.20488 -0.14904 12 1PZ 0.22580 -0.05516 0.34604 0.08172 0.10400 13 4 C 1S -0.00366 0.03443 0.00679 -0.01292 -0.02262 14 1PX 0.14814 -0.21693 0.21820 0.02465 0.09526 15 1PY -0.07691 -0.10011 -0.14765 0.07599 0.06302 16 1PZ 0.07585 0.16214 0.10275 0.25385 0.14626 17 5 H 1S 0.04744 -0.03021 -0.12611 0.17287 0.08593 18 6 H 1S -0.07609 -0.08551 -0.09472 0.11505 0.08894 19 7 C 1S 0.01861 0.00832 -0.01037 -0.01934 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1PY -0.00689 0.00006 -0.00322 -0.00145 -0.00017 42 1PZ 0.00909 0.01258 -0.00229 -0.00988 0.00145 43 1D 0 -0.01039 -0.00433 0.00156 0.00751 0.00340 44 1D+1 -0.00887 -0.01053 -0.00619 0.00206 0.00422 45 1D-1 -0.00542 0.01105 0.00856 -0.00323 -0.01119 46 1D+2 -0.00001 -0.00613 -0.00041 0.00179 0.00319 47 1D-2 0.00491 0.00107 -0.00410 -0.00241 0.00279 48 16 O 1S -0.00368 -0.00051 0.00073 -0.00030 -0.00119 49 1PX 0.00552 -0.00489 0.00498 0.00202 0.00239 50 1PY -0.00968 0.00414 0.00518 -0.00012 -0.00077 51 1PZ 0.00967 -0.01268 0.00545 0.00750 -0.00537 52 17 O 1S 0.00241 -0.00075 0.00005 0.00120 -0.00035 53 1PX -0.00054 -0.00422 -0.00070 0.00381 -0.00048 54 1PY 0.00195 -0.00105 -0.00015 0.00038 0.00096 55 1PZ -0.00643 -0.00317 0.00188 0.00183 -0.00069 56 18 H 1S 0.05686 0.00146 -0.08543 0.17596 0.07062 57 19 H 1S -0.04253 -0.01893 -0.06313 -0.12008 -0.10533 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22192 1 1 C 1S 0.04395 -0.03499 -0.27789 -0.35877 -0.26428 2 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23 8 C 1S 0.16774 -0.09326 -0.00056 -0.01603 -0.02207 24 1PX -0.07166 -0.02394 0.00105 0.01320 0.02569 25 1PY 0.02267 0.04780 -0.00435 -0.00153 0.01266 26 1PZ 0.10132 0.00157 0.00488 0.03220 0.02590 27 9 H 1S -0.05165 -0.48783 -0.00116 -0.00103 -0.00114 28 10 C 1S -0.02496 0.03214 -0.00149 0.00116 0.00573 29 1PX -0.02909 0.04110 -0.00258 -0.00650 -0.00021 30 1PY -0.20447 0.04915 -0.00205 -0.00057 0.00604 31 1PZ 0.02828 -0.04996 -0.00219 -0.01370 -0.00004 32 11 C 1S -0.42297 0.02793 -0.00092 -0.00132 0.00532 33 1PX 0.16021 -0.04274 0.00394 -0.00037 0.00124 34 1PY 0.34493 -0.08102 0.00084 0.00176 -0.00318 35 1PZ -0.13284 0.04513 0.00209 -0.00201 0.00029 36 12 H 1S -0.17399 0.03746 0.00149 0.00309 0.00308 37 13 H 1S -0.02316 0.02821 0.00087 0.00318 -0.00349 38 14 H 1S 0.65575 -0.10201 0.00196 0.00234 -0.00438 39 15 S 1S -0.00022 0.00132 -0.11260 -0.00141 -0.06866 40 1PX -0.00311 0.00198 0.00966 -0.00763 0.03176 41 1PY 0.00033 0.00182 0.01044 0.01080 0.06841 42 1PZ -0.00601 0.00507 0.01026 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1.08530 10 1PX 0.93229 11 1PY 0.94337 12 1PZ 0.93959 13 4 C 1S 1.12079 14 1PX 1.11311 15 1PY 1.06567 16 1PZ 1.10119 17 5 H 1S 0.85487 18 6 H 1S 0.84181 19 7 C 1S 1.12800 20 1PX 0.85588 21 1PY 0.99628 22 1PZ 0.89696 23 8 C 1S 1.12157 24 1PX 1.06006 25 1PY 1.07339 26 1PZ 1.09468 27 9 H 1S 0.83811 28 10 C 1S 1.11122 29 1PX 0.96948 30 1PY 0.95410 31 1PZ 0.96204 32 11 C 1S 1.10465 33 1PX 1.12405 34 1PY 1.06629 35 1PZ 1.05875 36 12 H 1S 0.82859 37 13 H 1S 0.85344 38 14 H 1S 0.82742 39 15 S 1S 1.87619 40 1PX 0.78377 41 1PY 0.86206 42 1PZ 0.82474 43 1D 0 0.05997 44 1D+1 0.09231 45 1D-1 0.03757 46 1D+2 0.10779 47 1D-2 0.16573 48 16 O 1S 1.88899 49 1PX 1.56520 50 1PY 1.57739 51 1PZ 1.59259 52 17 O 1S 1.87575 53 1PX 1.44267 54 1PY 1.66682 55 1PZ 1.64347 56 18 H 1S 0.83967 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327582 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.400768 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854867 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841808 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.877130 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.349707 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838105 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.996836 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.353747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.853437 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810129 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624177 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628716 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838674 Mulliken charges: 1 1 C -0.327582 2 C -0.008083 3 C 0.099447 4 C -0.400768 5 H 0.145133 6 H 0.158192 7 C 0.122870 8 C -0.349707 9 H 0.161895 10 C 0.003164 11 C -0.353747 12 H 0.171409 13 H 0.146563 14 H 0.172582 15 S 1.189871 16 O -0.624177 17 O -0.628716 18 H 0.160328 19 H 0.161326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009062 2 C -0.008083 3 C 0.099447 4 C -0.077547 7 C 0.268004 8 C -0.178298 10 C 0.149727 11 C -0.181165 15 S 1.189871 16 O -0.624177 17 O -0.628716 APT charges: 1 1 C -0.327582 2 C -0.008083 3 C 0.099447 4 C -0.400768 5 H 0.145133 6 H 0.158192 7 C 0.122870 8 C -0.349707 9 H 0.161895 10 C 0.003164 11 C -0.353747 12 H 0.171409 13 H 0.146563 14 H 0.172582 15 S 1.189871 16 O -0.624177 17 O -0.628716 18 H 0.160328 19 H 0.161326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009062 2 C -0.008083 3 C 0.099447 4 C -0.077547 7 C 0.268004 8 C -0.178298 10 C 0.149727 11 C -0.181165 15 S 1.189871 16 O -0.624177 17 O -0.628716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4728 Y= 0.3392 Z= 0.0810 Tot= 2.4973 N-N= 3.477636216223D+02 E-N=-6.237549543396D+02 KE=-3.449012329888D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928028 2 O -1.109359 -1.039669 3 O -1.070082 -0.910540 4 O -1.018431 -1.022803 5 O -0.994988 -1.003382 6 O -0.902396 -0.909154 7 O -0.850856 -0.862412 8 O -0.774921 -0.775792 9 O -0.749833 -0.639446 10 O -0.719562 -0.713601 11 O -0.636352 -0.628320 12 O -0.612123 -0.580055 13 O -0.603499 -0.608334 14 O -0.586167 -0.493926 15 O -0.547637 -0.401877 16 O -0.543858 -0.468381 17 O -0.528224 -0.520673 18 O -0.521171 -0.435063 19 O -0.514936 -0.520565 20 O -0.494116 -0.478166 21 O -0.473588 -0.384968 22 O -0.457188 -0.441308 23 O -0.444286 -0.383705 24 O -0.437594 -0.394235 25 O -0.426620 -0.333417 26 O -0.405887 -0.387248 27 O -0.375551 -0.363656 28 O -0.350535 -0.278900 29 O -0.314147 -0.337438 30 V -0.032863 -0.297181 31 V -0.015019 -0.161516 32 V 0.014981 -0.156406 33 V 0.024362 -0.268624 34 V 0.047546 -0.207668 35 V 0.079104 -0.202455 36 V 0.097064 -0.080015 37 V 0.130782 -0.220406 38 V 0.134653 -0.223528 39 V 0.148248 -0.239206 40 V 0.163239 -0.183417 41 V 0.169336 -0.213330 42 V 0.184621 -0.243096 43 V 0.193208 -0.210257 44 V 0.202724 -0.185520 45 V 0.207499 -0.241331 46 V 0.209042 -0.240913 47 V 0.211132 -0.227791 48 V 0.215971 -0.239451 49 V 0.219399 -0.240659 50 V 0.221916 -0.234874 51 V 0.226229 -0.247092 52 V 0.233680 -0.249049 53 V 0.269961 -0.070484 54 V 0.280092 -0.125983 55 V 0.285779 -0.105892 56 V 0.291385 -0.109245 57 V 0.322452 -0.042684 Total kinetic energy from orbitals=-3.449012329888D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.249 -15.575 98.090 -20.917 3.370 65.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000695 0.000001876 0.000003558 2 6 0.000001999 -0.000002523 -0.000006150 3 6 0.000006411 0.000003736 -0.000004182 4 6 -0.000002205 -0.000002267 -0.000001808 5 1 0.000000555 -0.000000751 0.000001473 6 1 -0.000000371 0.000000191 0.000000133 7 6 0.000002480 -0.000000526 -0.000008096 8 6 -0.000007560 0.000019892 0.000003430 9 1 0.000000121 -0.000000429 0.000000009 10 6 -0.000005671 -0.000021377 0.000002431 11 6 -0.000005668 0.000007108 0.000006417 12 1 0.000002194 0.000003494 0.000005535 13 1 0.000001349 -0.000000415 0.000000739 14 1 0.000000333 0.000000238 0.000001399 15 16 0.000006952 0.000000815 0.000005668 16 8 0.000000316 -0.000011766 -0.000011143 17 8 -0.000000236 0.000002431 0.000000572 18 1 -0.000000151 0.000000069 0.000000045 19 1 -0.000000151 0.000000206 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021377 RMS 0.000005481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782860 -0.512823 -0.797612 2 6 0 1.611262 -0.372401 -0.163775 3 6 0 1.103337 0.917478 0.376632 4 6 0 1.729392 2.089607 0.194936 5 1 0 0.921590 -2.445825 -0.525133 6 1 0 3.137138 -1.453490 -1.194932 7 6 0 0.713100 -1.542276 0.051632 8 6 0 -0.163504 0.824169 1.132194 9 1 0 2.652614 2.196514 -0.353558 10 6 0 -0.519789 -0.377083 1.746995 11 6 0 -0.073038 -1.592849 1.206295 12 1 0 -0.576642 1.763186 1.505649 13 1 0 -1.244120 -0.381454 2.564214 14 1 0 -0.450438 -2.537803 1.583413 15 16 0 -1.341508 0.376808 -0.765339 16 8 0 -0.586461 -0.844682 -1.135813 17 8 0 -2.706205 0.486712 -0.348096 18 1 0 3.473527 0.303016 -0.961718 19 1 0 1.366984 3.024655 0.593815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339443 0.000000 3 C 2.499082 1.487890 0.000000 4 C 2.977849 2.490805 1.341210 0.000000 5 H 2.697234 2.214795 3.486836 4.662745 0.000000 6 H 1.080848 2.135494 3.496807 4.057958 2.518335 7 C 2.462702 1.490538 2.511633 3.774117 1.092030 8 C 3.767328 2.502221 1.477993 2.462283 3.823222 9 H 2.748573 2.778444 2.137609 1.079173 4.957539 10 C 4.171444 2.862245 2.487634 3.681340 3.394089 11 C 3.652158 2.490674 2.893776 4.222805 2.171336 12 H 4.665992 3.483481 2.193679 2.672511 4.907602 13 H 5.247447 3.949078 3.461689 4.534467 4.300697 14 H 4.497115 3.462982 3.976117 5.300231 2.517317 15 S 4.219349 3.105164 2.752034 3.645029 3.625820 16 O 3.402475 2.449060 2.871953 3.967886 2.282719 17 O 5.597408 4.405970 3.901717 4.747492 4.668192 18 H 1.081454 2.135633 2.790438 2.751684 3.776124 19 H 4.056417 3.489069 2.134683 1.079240 5.601480 6 7 8 9 10 6 H 0.000000 7 C 2.727227 0.000000 8 C 4.636538 2.745197 0.000000 9 H 3.776930 4.231364 3.467176 0.000000 10 C 4.815258 2.398321 1.395682 4.593460 0.000000 11 C 4.011302 1.397790 2.419845 4.921543 1.403577 12 H 5.606453 3.834538 1.091744 3.751336 2.154585 13 H 5.871615 3.389880 2.161467 5.508525 1.092026 14 H 4.665365 2.165928 3.404231 5.982855 2.168013 15 S 4.857244 2.927753 2.277818 4.408391 2.748708 16 O 3.773504 1.893547 2.847421 4.511364 2.921245 17 O 6.214996 3.996026 2.961497 5.624980 3.148963 18 H 1.803569 3.471590 4.228955 2.151532 4.873011 19 H 5.136813 4.645254 2.733931 1.798938 4.057285 11 12 13 14 15 11 C 0.000000 12 H 3.406787 0.000000 13 H 2.163990 2.483057 0.000000 14 H 1.085167 4.303544 2.498349 0.000000 15 S 3.062010 2.768474 3.416192 3.847805 0.000000 16 O 2.511738 3.711926 3.786462 3.206142 1.483032 17 O 3.697875 3.098515 3.372382 4.238739 1.431282 18 H 4.568665 4.962244 5.929324 5.472243 4.819603 19 H 4.875462 2.490065 4.722490 5.934919 4.024217 16 17 18 19 16 O 0.000000 17 O 2.624199 0.000000 18 H 4.222679 6.212838 0.000000 19 H 4.666832 4.890728 3.776841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651169 0.9463046 0.8609087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1007950384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.098286 0.005088 0.033904 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604059795808E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003914 -0.000188157 0.000233877 2 6 0.000047353 0.000194861 -0.000293070 3 6 -0.000039792 0.000192746 -0.000079308 4 6 0.000087771 0.000052807 0.000176252 5 1 -0.000138538 0.000022552 -0.000133196 6 1 -0.000027782 -0.000006400 -0.000015726 7 6 -0.003626119 0.002008029 -0.004348750 8 6 -0.001967575 0.000185455 -0.003530766 9 1 0.000034080 0.000001059 0.000059062 10 6 -0.000080624 -0.001381175 0.000059970 11 6 -0.001000240 0.000640872 0.000837406 12 1 -0.000055278 -0.000040400 -0.000068817 13 1 0.000230870 0.000058670 0.000107599 14 1 0.000272757 0.000022576 0.000088850 15 16 0.001924507 0.001752303 0.003128992 16 8 0.004089345 -0.002984302 0.003408150 17 8 0.000208194 -0.000488494 0.000274552 18 1 0.000044058 -0.000052440 0.000097914 19 1 -0.000006900 0.000009438 -0.000002994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348750 RMS 0.001396626 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 = 0.000005734 at pt 43 Maximum DWI gradient std dev = 0.037820030 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.30316 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783173 -0.513740 -0.796671 2 6 0 1.611292 -0.371120 -0.165028 3 6 0 1.103235 0.918270 0.376398 4 6 0 1.729928 2.089961 0.195672 5 1 0 0.910780 -2.442270 -0.534221 6 1 0 3.135721 -1.454042 -1.196424 7 6 0 0.694598 -1.532638 0.031501 8 6 0 -0.173431 0.823794 1.115381 9 1 0 2.654567 2.196670 -0.350232 10 6 0 -0.519889 -0.382404 1.746885 11 6 0 -0.077057 -1.589829 1.209083 12 1 0 -0.580380 1.760737 1.500839 13 1 0 -1.233262 -0.378214 2.573487 14 1 0 -0.436002 -2.539884 1.590185 15 16 0 -1.337607 0.379617 -0.759820 16 8 0 -0.571830 -0.854926 -1.122966 17 8 0 -2.705685 0.484975 -0.346981 18 1 0 3.476783 0.300857 -0.956077 19 1 0 1.366507 3.025117 0.593286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338887 0.000000 3 C 2.499787 1.487881 0.000000 4 C 2.978813 2.490200 1.340994 0.000000 5 H 2.700734 2.217360 3.487047 4.663139 0.000000 6 H 1.080861 2.135505 3.497518 4.058835 2.522988 7 C 2.467015 1.492674 2.508563 3.771217 1.092797 8 C 3.766490 2.500500 1.478139 2.464106 3.816264 9 H 2.749940 2.777817 2.137505 1.079053 4.959275 10 C 4.170989 2.863123 2.490887 3.685177 3.390178 11 C 3.655397 2.494786 2.894308 4.222920 2.177518 12 H 4.665328 3.481860 2.192869 2.673831 4.902070 13 H 5.244814 3.948544 3.459377 4.530605 4.302916 14 H 4.490593 3.460596 3.975092 5.298243 2.517231 15 S 4.216666 3.100546 2.745696 3.639782 3.615133 16 O 3.388056 2.432640 2.863243 3.963490 2.250425 17 O 5.597072 4.404804 3.901140 4.748170 4.656462 18 H 1.081699 2.134799 2.791133 2.752984 3.779825 19 H 4.057393 3.488465 2.134281 1.079208 5.601007 6 7 8 9 10 6 H 0.000000 7 C 2.733689 0.000000 8 C 4.635026 2.735149 0.000000 9 H 3.778260 4.230240 3.468484 0.000000 10 C 4.814038 2.395947 1.404900 4.596378 0.000000 11 C 4.015824 1.409050 2.417364 4.922480 1.393990 12 H 5.605304 3.825028 1.091809 3.752516 2.158066 13 H 5.870063 3.392791 2.166596 5.503941 1.091874 14 H 4.658481 2.173085 3.407156 5.979279 2.164789 15 S 4.854234 2.900476 2.251439 4.405326 2.744615 16 O 3.756364 1.842804 2.826132 4.507660 2.908956 17 O 6.213161 3.971893 2.943742 5.626918 3.148703 18 H 1.803818 3.475279 4.229476 2.153415 4.873012 19 H 5.137708 4.641142 2.736752 1.798791 4.062078 11 12 13 14 15 11 C 0.000000 12 H 3.400699 0.000000 13 H 2.160190 2.480311 0.000000 14 H 1.084751 4.303971 2.505059 0.000000 15 S 3.056843 2.755262 3.419961 3.854725 0.000000 16 O 2.494662 3.704878 3.785302 3.196674 1.497459 17 O 3.692674 3.091752 3.382642 4.248982 1.432890 18 H 4.570820 4.962687 5.924819 5.464719 4.819032 19 H 4.874506 2.492524 4.718332 5.933977 4.017686 16 17 18 19 16 O 0.000000 17 O 2.636441 0.000000 18 H 4.213663 6.215128 0.000000 19 H 4.664484 4.890723 3.778279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704173 0.9498877 0.8625039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3854576148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000149 0.000001 0.000107 Rot= 1.000000 -0.000001 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468203674626E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103327 -0.000402439 0.000456462 2 6 0.000098589 0.000512484 -0.000550492 3 6 -0.000002796 0.000370119 -0.000114050 4 6 0.000213502 0.000142171 0.000361766 5 1 -0.000369240 0.000124767 -0.000306918 6 1 -0.000059597 -0.000015075 -0.000050898 7 6 -0.008475052 0.004528174 -0.009515352 8 6 -0.004556698 0.000004522 -0.007844482 9 1 0.000080656 0.000003463 0.000124858 10 6 -0.000182796 -0.002528735 0.000169694 11 6 -0.001947079 0.001226227 0.001449428 12 1 -0.000142857 -0.000107651 -0.000187528 13 1 0.000488621 0.000137345 0.000312479 14 1 0.000607156 -0.000017703 0.000233731 15 16 0.004506692 0.003891859 0.006875912 16 8 0.009199681 -0.006727442 0.007693407 17 8 0.000342769 -0.001068439 0.000699305 18 1 0.000115360 -0.000097112 0.000212537 19 1 -0.000020236 0.000023463 -0.000019856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009515352 RMS 0.003120621 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 = 0.000004632 at pt 69 Maximum DWI gradient std dev = 0.012310886 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.60630 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783495 -0.514587 -0.795768 2 6 0 1.611540 -0.369953 -0.166047 3 6 0 1.103291 0.918987 0.376261 4 6 0 1.730416 2.090293 0.196395 5 1 0 0.901497 -2.439105 -0.541977 6 1 0 3.134348 -1.454536 -1.197851 7 6 0 0.676240 -1.522894 0.011283 8 6 0 -0.183244 0.823539 1.098634 9 1 0 2.656435 2.196801 -0.347082 10 6 0 -0.520133 -0.387735 1.747131 11 6 0 -0.081114 -1.586997 1.212051 12 1 0 -0.583877 1.758280 1.496292 13 1 0 -1.221846 -0.374678 2.583164 14 1 0 -0.420874 -2.542029 1.596992 15 16 0 -1.333956 0.382795 -0.754365 16 8 0 -0.557043 -0.865879 -1.110766 17 8 0 -2.705303 0.483299 -0.345776 18 1 0 3.479867 0.298762 -0.950896 19 1 0 1.365972 3.025608 0.592667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338262 0.000000 3 C 2.500374 1.487878 0.000000 4 C 2.979725 2.489640 1.340744 0.000000 5 H 2.703720 2.219656 3.487215 4.663448 0.000000 6 H 1.080867 2.135388 3.498090 4.059650 2.526889 7 C 2.471546 1.495161 2.505667 3.768378 1.093746 8 C 3.765751 2.499018 1.478548 2.465926 3.809608 9 H 2.751197 2.777194 2.137356 1.078992 4.960788 10 C 4.170897 2.864366 2.494456 3.689224 3.386615 11 C 3.658878 2.499085 2.895050 4.223228 2.183627 12 H 4.664618 3.480317 2.192126 2.675054 4.896827 13 H 5.242091 3.947944 3.456914 4.526433 4.305456 14 H 4.483727 3.457879 3.973902 5.296048 2.516833 15 S 4.214310 3.096562 2.739706 3.634538 3.606311 16 O 3.373696 2.416856 2.855469 3.959809 2.219437 17 O 5.596890 4.404030 3.900840 4.748893 4.646283 18 H 1.081913 2.133967 2.791799 2.754349 3.783005 19 H 4.058337 3.487949 2.133937 1.079197 5.600558 6 7 8 9 10 6 H 0.000000 7 C 2.740250 0.000000 8 C 4.633561 2.725215 0.000000 9 H 3.779480 4.229153 3.469830 0.000000 10 C 4.813129 2.394381 1.414647 4.599580 0.000000 11 C 4.020493 1.421105 2.415362 4.923636 1.384657 12 H 5.604087 3.815659 1.091961 3.753659 2.161565 13 H 5.868440 3.396425 2.172153 5.499083 1.091569 14 H 4.651171 2.181002 3.410554 5.975430 2.161799 15 S 4.851618 2.873804 2.225309 4.402240 2.741077 16 O 3.739046 1.792107 2.806298 4.504405 2.897854 17 O 6.211502 3.948055 2.926238 5.628884 3.148639 18 H 1.804003 3.479159 4.230171 2.155268 4.873462 19 H 5.138560 4.637091 2.739558 1.798707 4.067074 11 12 13 14 15 11 C 0.000000 12 H 3.394766 0.000000 13 H 2.156603 2.477459 0.000000 14 H 1.084299 4.304575 2.512270 0.000000 15 S 3.052291 2.742267 3.424241 3.862279 0.000000 16 O 2.478305 3.699146 3.785282 3.187472 1.513209 17 O 3.687725 3.085326 3.393443 4.259763 1.434448 18 H 4.573294 4.963158 5.920237 5.456887 4.818566 19 H 4.873789 2.494909 4.713897 5.932965 4.011055 16 17 18 19 16 O 0.000000 17 O 2.649625 0.000000 18 H 4.204592 6.217440 0.000000 19 H 4.662976 4.890735 3.779792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752447 0.9532458 0.8639320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6486532527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223084358879E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230175 -0.000602102 0.000688996 2 6 0.000247309 0.000801089 -0.000718322 3 6 0.000106142 0.000520786 -0.000128798 4 6 0.000322351 0.000227703 0.000562973 5 1 -0.000533366 0.000200824 -0.000427655 6 1 -0.000091598 -0.000022419 -0.000084761 7 6 -0.013594142 0.007241389 -0.014908827 8 6 -0.007314166 -0.000201194 -0.012370451 9 1 0.000126283 0.000003909 0.000193986 10 6 -0.000348333 -0.003656241 0.000417428 11 6 -0.002888816 0.001754615 0.002073795 12 1 -0.000225353 -0.000165592 -0.000291880 13 1 0.000786620 0.000236342 0.000561336 14 1 0.000997775 -0.000071087 0.000394028 15 16 0.007042995 0.006672868 0.010821771 16 8 0.014608758 -0.011163789 0.011716367 17 8 0.000381799 -0.001670119 0.001223221 18 1 0.000183049 -0.000146013 0.000318736 19 1 -0.000037484 0.000039031 -0.000041943 ------------------------------------------------------------------- Cartesian Forces: Max 0.014908827 RMS 0.004942451 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 = 0.000002564 at pt 17 Maximum DWI gradient std dev = 0.006571235 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.90947 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783838 -0.515399 -0.794843 2 6 0 1.611904 -0.368867 -0.166929 3 6 0 1.103452 0.919643 0.376112 4 6 0 1.730848 2.090613 0.197158 5 1 0 0.893374 -2.436110 -0.548666 6 1 0 3.132922 -1.454995 -1.199266 7 6 0 0.657872 -1.513078 -0.008835 8 6 0 -0.193152 0.823235 1.081898 9 1 0 2.658358 2.196856 -0.343858 10 6 0 -0.520519 -0.392752 1.747668 11 6 0 -0.085010 -1.584454 1.214891 12 1 0 -0.587498 1.755815 1.491595 13 1 0 -1.209682 -0.370797 2.593323 14 1 0 -0.404866 -2.544202 1.603828 15 16 0 -1.330385 0.386301 -0.748881 16 8 0 -0.542267 -0.877419 -1.099134 17 8 0 -2.704985 0.481598 -0.344480 18 1 0 3.482930 0.296596 -0.945881 19 1 0 1.365331 3.026169 0.591901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337601 0.000000 3 C 2.500835 1.487842 0.000000 4 C 2.980630 2.489126 1.340456 0.000000 5 H 2.706213 2.221599 3.487180 4.663565 0.000000 6 H 1.080860 2.135156 3.498495 4.060437 2.530108 7 C 2.476469 1.498129 2.502970 3.765674 1.094927 8 C 3.765178 2.497779 1.479396 2.467953 3.802973 9 H 2.752355 2.776563 2.137138 1.079009 4.962004 10 C 4.171113 2.865917 2.498165 3.693215 3.383424 11 C 3.662266 2.503316 2.895944 4.223652 2.189220 12 H 4.663917 3.478842 2.191529 2.676263 4.891614 13 H 5.239158 3.947194 3.454251 4.521820 4.308185 14 H 4.476326 3.454710 3.972472 5.293535 2.516017 15 S 4.212126 3.092897 2.733793 3.629162 3.598777 16 O 3.359557 2.401684 2.848539 3.956847 2.189429 17 O 5.596785 4.403447 3.900683 4.749623 4.637122 18 H 1.082071 2.133154 2.792448 2.755871 3.785665 19 H 4.059302 3.487534 2.133682 1.079208 5.600012 6 7 8 9 10 6 H 0.000000 7 C 2.747066 0.000000 8 C 4.632149 2.715198 0.000000 9 H 3.780601 4.228214 3.471415 0.000000 10 C 4.812527 2.393542 1.424445 4.602804 0.000000 11 C 4.024922 1.433344 2.413782 4.924841 1.376108 12 H 5.602817 3.806298 1.092276 3.754861 2.164810 13 H 5.866637 3.400558 2.177946 5.493778 1.091128 14 H 4.643238 2.189364 3.414215 5.971135 2.159353 15 S 4.849157 2.847539 2.199082 4.399115 2.737803 16 O 3.721644 1.741594 2.787652 4.501734 2.887846 17 O 6.209848 3.924309 2.908706 5.630946 3.148565 18 H 1.804101 3.483378 4.231172 2.157160 4.874219 19 H 5.139406 4.633158 2.742606 1.798701 4.072008 11 12 13 14 15 11 C 0.000000 12 H 3.389167 0.000000 13 H 2.153584 2.474549 0.000000 14 H 1.083835 4.305357 2.520024 0.000000 15 S 3.048153 2.728953 3.429008 3.870359 0.000000 16 O 2.462457 3.694299 3.786337 3.178530 1.529966 17 O 3.682999 3.078726 3.404878 4.271056 1.436018 18 H 4.575748 4.963768 5.915402 5.448496 4.818179 19 H 4.873341 2.497356 4.709114 5.931832 4.004183 16 17 18 19 16 O 0.000000 17 O 2.663414 0.000000 18 H 4.195713 6.219823 0.000000 19 H 4.662245 4.890718 3.781477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797324 0.9564621 0.8652395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8986124213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126689712226E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350310 -0.000788729 0.000942023 2 6 0.000372665 0.001017160 -0.000836026 3 6 0.000205226 0.000623311 -0.000213515 4 6 0.000384622 0.000304915 0.000800086 5 1 -0.000629038 0.000262154 -0.000493907 6 1 -0.000126647 -0.000030406 -0.000115054 7 6 -0.018011389 0.009589103 -0.019434471 8 6 -0.009857097 -0.000447890 -0.016374567 9 1 0.000173200 -0.000001171 0.000274118 10 6 -0.000557585 -0.004367514 0.000754067 11 6 -0.003558221 0.002038403 0.002451393 12 1 -0.000321234 -0.000215598 -0.000415747 13 1 0.001088281 0.000343255 0.000803320 14 1 0.001387849 -0.000113776 0.000529026 15 16 0.009328843 0.009621804 0.014476868 16 8 0.019140184 -0.015399991 0.014761386 17 8 0.000440312 -0.002292402 0.001742437 18 1 0.000249233 -0.000198461 0.000418251 19 1 -0.000059513 0.000055832 -0.000069687 ------------------------------------------------------------------- Cartesian Forces: Max 0.019434471 RMS 0.006531822 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 = 0.000006730 at pt 27 Maximum DWI gradient std dev = 0.005463792 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.21266 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784203 -0.516227 -0.793838 2 6 0 1.612282 -0.367836 -0.167750 3 6 0 1.103646 0.920250 0.375852 4 6 0 1.731223 2.090931 0.198024 5 1 0 0.886139 -2.433126 -0.554524 6 1 0 3.131350 -1.455458 -1.200712 7 6 0 0.639479 -1.503257 -0.028670 8 6 0 -0.203348 0.822753 1.065024 9 1 0 2.660465 2.196799 -0.340275 10 6 0 -0.521028 -0.397243 1.748423 11 6 0 -0.088611 -1.582244 1.217398 12 1 0 -0.591625 1.753330 1.486244 13 1 0 -1.196571 -0.366479 2.604008 14 1 0 -0.387794 -2.546346 1.610644 15 16 0 -1.326752 0.390148 -0.743258 16 8 0 -0.527686 -0.889456 -1.088058 17 8 0 -2.704650 0.479775 -0.343093 18 1 0 3.486122 0.294221 -0.940739 19 1 0 1.364534 3.026826 0.590954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336939 0.000000 3 C 2.501182 1.487742 0.000000 4 C 2.981582 2.488669 1.340138 0.000000 5 H 2.708213 2.223129 3.486838 4.663431 0.000000 6 H 1.080838 2.134830 3.498731 4.061242 2.532659 7 C 2.481845 1.501623 2.500495 3.763175 1.096367 8 C 3.764797 2.496746 1.480776 2.470330 3.796138 9 H 2.753460 2.775933 2.136843 1.079103 4.962896 10 C 4.171547 2.867681 2.501860 3.696942 3.380607 11 C 3.665314 2.507281 2.896921 4.224114 2.194048 12 H 4.663248 3.477390 2.191104 2.677519 4.886199 13 H 5.235871 3.946175 3.451283 4.516592 4.311037 14 H 4.468163 3.450927 3.970692 5.290564 2.514692 15 S 4.209991 3.089283 2.727683 3.623518 3.592128 16 O 3.345814 2.387157 2.842413 3.954666 2.160203 17 O 5.596668 4.402850 3.900515 4.750326 4.628549 18 H 1.082172 2.132395 2.793119 2.757647 3.787809 19 H 4.060337 3.487225 2.133540 1.079238 5.599291 6 7 8 9 10 6 H 0.000000 7 C 2.754158 0.000000 8 C 4.630768 2.704967 0.000000 9 H 3.781674 4.227517 3.473369 0.000000 10 C 4.812180 2.393345 1.433997 4.605823 0.000000 11 C 4.028830 1.445350 2.412550 4.925944 1.368649 12 H 5.601481 3.796833 1.092776 3.756185 2.167646 13 H 5.864526 3.405046 2.183859 5.487798 1.090565 14 H 4.634450 2.197879 3.417975 5.966187 2.157632 15 S 4.846668 2.821645 2.172341 4.395939 2.734530 16 O 3.704267 1.691546 2.769948 4.499828 2.878878 17 O 6.208021 3.900573 2.890837 5.633173 3.148302 18 H 1.804114 3.488005 4.232567 2.159182 4.875138 19 H 5.140289 4.629395 2.746076 1.798769 4.076681 11 12 13 14 15 11 C 0.000000 12 H 3.383986 0.000000 13 H 2.151360 2.471629 0.000000 14 H 1.083349 4.306302 2.528382 0.000000 15 S 3.044256 2.714656 3.434185 3.878852 0.000000 16 O 2.447012 3.689910 3.788438 3.169834 1.547507 17 O 3.678412 3.071366 3.416995 4.282793 1.437626 18 H 4.577925 4.964601 5.910108 5.439265 4.817879 19 H 4.873150 2.499979 4.703846 5.930486 3.996901 16 17 18 19 16 O 0.000000 17 O 2.677487 0.000000 18 H 4.187296 6.222320 0.000000 19 H 4.662279 4.890621 3.783431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840006 0.9596140 0.8664623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1421861141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557613353857E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444267 -0.000966933 0.001214455 2 6 0.000388049 0.001144161 -0.000931645 3 6 0.000219039 0.000671961 -0.000412943 4 6 0.000386566 0.000364500 0.001078337 5 1 -0.000657315 0.000306028 -0.000508934 6 1 -0.000164203 -0.000039927 -0.000139811 7 6 -0.020904519 0.011088146 -0.022152898 8 6 -0.011901507 -0.000787211 -0.019332175 9 1 0.000221480 -0.000012822 0.000369435 10 6 -0.000744087 -0.004449997 0.001050239 11 6 -0.003773805 0.002045608 0.002417825 12 1 -0.000437201 -0.000250956 -0.000567819 13 1 0.001357807 0.000445148 0.000996705 14 1 0.001722425 -0.000132786 0.000615299 15 16 0.011266337 0.012266477 0.017443326 16 8 0.021761549 -0.018579418 0.016270523 17 8 0.000589754 -0.002931004 0.002178863 18 1 0.000311597 -0.000253200 0.000512064 19 1 -0.000086233 0.000072226 -0.000100849 ------------------------------------------------------------------- Cartesian Forces: Max 0.022152898 RMS 0.007616646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009395 at pt 28 Maximum DWI gradient std dev = 0.004709910 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51584 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784593 -0.517124 -0.792687 2 6 0 1.612583 -0.366838 -0.168573 3 6 0 1.103782 0.920824 0.375392 4 6 0 1.731532 2.091254 0.199063 5 1 0 0.879640 -2.430092 -0.559714 6 1 0 3.129538 -1.455974 -1.202224 7 6 0 0.621179 -1.493545 -0.048014 8 6 0 -0.214049 0.821994 1.047758 9 1 0 2.662889 2.196598 -0.336002 10 6 0 -0.521619 -0.401106 1.749307 11 6 0 -0.091838 -1.580341 1.219460 12 1 0 -0.596634 1.750803 1.479737 13 1 0 -1.182237 -0.361604 2.615282 14 1 0 -0.369403 -2.548382 1.617443 15 16 0 -1.322911 0.394391 -0.737359 16 8 0 -0.513565 -0.901912 -1.077624 17 8 0 -2.704210 0.477712 -0.341595 18 1 0 3.489597 0.291502 -0.935170 19 1 0 1.363514 3.027595 0.589787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336306 0.000000 3 C 2.501445 1.487564 0.000000 4 C 2.982640 2.488277 1.339802 0.000000 5 H 2.709719 2.224234 3.486159 4.663051 0.000000 6 H 1.080809 2.134434 3.498819 4.062125 2.534516 7 C 2.487629 1.505618 2.498271 3.760947 1.098071 8 C 3.764615 2.495870 1.482742 2.473175 3.788956 9 H 2.754571 2.775316 2.136468 1.079267 4.963496 10 C 4.172078 2.869539 2.505408 3.700244 3.378149 11 C 3.667837 2.510832 2.897893 4.224512 2.198024 12 H 4.662628 3.475912 2.190858 2.678878 4.880433 13 H 5.232034 3.944730 3.447842 4.510508 4.313998 14 H 4.458972 3.446339 3.968419 5.286961 2.512790 15 S 4.207791 3.085468 2.721063 3.617438 3.586152 16 O 3.332732 2.373434 2.837153 3.953409 2.131803 17 O 5.596441 4.402035 3.900157 4.750962 4.620269 18 H 1.082223 2.131728 2.793874 2.759780 3.789448 19 H 4.061494 3.487021 2.133521 1.079276 5.598378 6 7 8 9 10 6 H 0.000000 7 C 2.761427 0.000000 8 C 4.629378 2.694446 0.000000 9 H 3.782775 4.227136 3.475788 0.000000 10 C 4.811989 2.393695 1.443171 4.608435 0.000000 11 C 4.032033 1.456852 2.411562 4.926790 1.362367 12 H 5.600062 3.787200 1.093464 3.757677 2.170024 13 H 5.861946 3.409801 2.189846 5.480828 1.089903 14 H 4.624551 2.206282 3.421711 5.960334 2.156699 15 S 4.843991 2.796244 2.144542 4.392681 2.731006 16 O 3.687101 1.642489 2.752964 4.498959 2.870960 17 O 6.205840 3.876888 2.872235 5.635633 3.147682 18 H 1.804060 3.493030 4.234432 2.161444 4.876061 19 H 5.141259 4.625858 2.750112 1.798894 4.080956 11 12 13 14 15 11 C 0.000000 12 H 3.379213 0.000000 13 H 2.150025 2.468736 0.000000 14 H 1.082837 4.307387 2.537396 0.000000 15 S 3.040435 2.698676 3.439698 3.887696 0.000000 16 O 2.432019 3.685634 3.791650 3.161492 1.565638 17 O 3.673822 3.062661 3.429866 4.294927 1.439292 18 H 4.579618 4.965744 5.904091 5.428872 4.817670 19 H 4.873152 2.502876 4.697888 5.928793 3.988980 16 17 18 19 16 O 0.000000 17 O 2.691473 0.000000 18 H 4.179694 6.224970 0.000000 19 H 4.663123 4.890374 3.785753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881551 0.9627740 0.8676312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3845923514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103307299771E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501473 -0.001140878 0.001497120 2 6 0.000262473 0.001182947 -0.001012625 3 6 0.000087328 0.000672886 -0.000724761 4 6 0.000326608 0.000395888 0.001392301 5 1 -0.000620099 0.000323156 -0.000476321 6 1 -0.000200589 -0.000051602 -0.000155796 7 6 -0.021690418 0.011412528 -0.022557918 8 6 -0.013268130 -0.001207196 -0.021017876 9 1 0.000268872 -0.000029562 0.000479812 10 6 -0.000839003 -0.003947209 0.001188214 11 6 -0.003515662 0.001861817 0.002016762 12 1 -0.000566334 -0.000267901 -0.000738633 13 1 0.001568209 0.000531707 0.001111480 14 1 0.001960262 -0.000120509 0.000646343 15 16 0.012768335 0.014331365 0.019476642 16 8 0.021845350 -0.020149123 0.015915132 17 8 0.000862880 -0.003577250 0.002493557 18 1 0.000365248 -0.000306719 0.000597610 19 1 -0.000116803 0.000085653 -0.000131044 ------------------------------------------------------------------- Cartesian Forces: Max 0.022557918 RMS 0.008046805 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 = 0.000010599 at pt 19 Maximum DWI gradient std dev = 0.004271418 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.81900 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785012 -0.518159 -0.791302 2 6 0 1.612723 -0.365853 -0.169454 3 6 0 1.103737 0.921381 0.374626 4 6 0 1.731761 2.091583 0.200377 5 1 0 0.873865 -2.427060 -0.564297 6 1 0 3.127394 -1.456612 -1.203822 7 6 0 0.603272 -1.484146 -0.066589 8 6 0 -0.225532 0.820864 1.029715 9 1 0 2.665792 2.196214 -0.330597 10 6 0 -0.522236 -0.404299 1.750214 11 6 0 -0.094630 -1.578666 1.221046 12 1 0 -0.602935 1.748205 1.471528 13 1 0 -1.166273 -0.355992 2.627232 14 1 0 -0.349344 -2.550200 1.624310 15 16 0 -1.318693 0.399159 -0.731014 16 8 0 -0.500315 -0.914729 -1.068072 17 8 0 -2.703561 0.475251 -0.339946 18 1 0 3.493518 0.288274 -0.928841 19 1 0 1.362168 3.028489 0.588356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335722 0.000000 3 C 2.501669 1.487300 0.000000 4 C 2.983877 2.487958 1.339458 0.000000 5 H 2.710704 2.224947 3.485180 4.662494 0.000000 6 H 1.080783 2.133987 3.498791 4.063158 2.535578 7 C 2.493658 1.510018 2.496337 3.759068 1.100010 8 C 3.764633 2.495092 1.485329 2.476595 3.781343 9 H 2.755773 2.774726 2.136013 1.079489 4.963898 10 C 4.172548 2.871351 2.508677 3.702962 3.376036 11 C 3.669680 2.513854 2.898749 4.224712 2.201182 12 H 4.662080 3.474363 2.190790 2.680398 4.874255 13 H 5.227363 3.942635 3.443670 4.503204 4.317099 14 H 4.448434 3.440737 3.965480 5.282493 2.510260 15 S 4.205413 3.081200 2.713545 3.610686 3.580868 16 O 3.320729 2.360871 2.832960 3.953358 2.104591 17 O 5.595982 4.400776 3.899380 4.751480 4.612127 18 H 1.082235 2.131183 2.794799 2.762398 3.790582 19 H 4.062838 3.486920 2.133628 1.079315 5.597327 6 7 8 9 10 6 H 0.000000 7 C 2.768619 0.000000 8 C 4.627926 2.683629 0.000000 9 H 3.784010 4.227143 3.478763 0.000000 10 C 4.811808 2.394496 1.451956 4.610419 0.000000 11 C 4.034392 1.467652 2.410702 4.927194 1.357204 12 H 5.598545 3.777410 1.094346 3.759380 2.171970 13 H 5.858662 3.414775 2.195915 5.472406 1.089164 14 H 4.613240 2.214292 3.425339 5.953247 2.156533 15 S 4.840984 2.771687 2.114948 4.389289 2.726974 16 O 3.670469 1.595340 2.736512 4.499563 2.864220 17 O 6.203097 3.853453 2.852376 5.638418 3.146516 18 H 1.803965 3.498353 4.236853 2.164084 4.876810 19 H 5.142378 4.622634 2.754849 1.799054 4.084719 11 12 13 14 15 11 C 0.000000 12 H 3.374787 0.000000 13 H 2.149584 2.465897 0.000000 14 H 1.082303 4.308589 2.547111 0.000000 15 S 3.036554 2.680191 3.445475 3.896910 0.000000 16 O 2.417737 3.681211 3.796177 3.153804 1.584188 17 O 3.669032 3.051963 3.443597 4.307435 1.441036 18 H 4.580642 4.967302 5.896981 5.416928 4.817551 19 H 4.873236 2.506142 4.690921 5.926571 3.980091 16 17 18 19 16 O 0.000000 17 O 2.704904 0.000000 18 H 4.173404 6.227804 0.000000 19 H 4.664929 4.889879 3.788577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922786 0.9660124 0.8687701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6286841055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151099010837E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518818 -0.001308356 0.001777351 2 6 0.000014594 0.001142273 -0.001072729 3 6 -0.000222094 0.000638025 -0.001124019 4 6 0.000207687 0.000388183 0.001732677 5 1 -0.000520380 0.000302069 -0.000400322 6 1 -0.000229971 -0.000065657 -0.000157858 7 6 -0.020089854 0.010414322 -0.020569998 8 6 -0.013846280 -0.001637629 -0.021390094 9 1 0.000311260 -0.000048815 0.000601470 10 6 -0.000794780 -0.003038166 0.001096845 11 6 -0.002857636 0.001601481 0.001425827 12 1 -0.000692395 -0.000264461 -0.000904632 13 1 0.001698189 0.000595095 0.001128387 14 1 0.002071450 -0.000074265 0.000629539 15 16 0.013727400 0.015714128 0.020413559 16 8 0.019196365 -0.019879271 0.013619394 17 8 0.001254377 -0.004218242 0.002682090 18 1 0.000403312 -0.000353927 0.000667439 19 1 -0.000150062 0.000093213 -0.000154927 ------------------------------------------------------------------- Cartesian Forces: Max 0.021390094 RMS 0.007795311 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= -0.0014204215 Current lowest Hessian eigenvalue = 0.0001625875 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010720 at pt 19 Maximum DWI gradient std dev = 0.004576864 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 2.12210 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785467 -0.519429 -0.789547 2 6 0 1.612606 -0.364861 -0.170452 3 6 0 1.103326 0.921944 0.373395 4 6 0 1.731871 2.091908 0.202127 5 1 0 0.868986 -2.424215 -0.568208 6 1 0 3.124816 -1.457470 -1.205467 7 6 0 0.586332 -1.475432 -0.083940 8 6 0 -0.238142 0.819269 1.010386 9 1 0 2.669399 2.195588 -0.323390 10 6 0 -0.522795 -0.406783 1.751000 11 6 0 -0.096881 -1.577110 1.222183 12 1 0 -0.611043 1.745513 1.460954 13 1 0 -1.148138 -0.349362 2.639923 14 1 0 -0.327184 -2.551627 1.631459 15 16 0 -1.313891 0.404691 -0.724014 16 8 0 -0.488622 -0.927838 -1.059878 17 8 0 -2.702557 0.472142 -0.338064 18 1 0 3.498074 0.284322 -0.921352 19 1 0 1.360323 3.029519 0.586614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335205 0.000000 3 C 2.501917 1.486944 0.000000 4 C 2.985392 2.487721 1.339110 0.000000 5 H 2.711106 2.225335 3.484007 4.661904 0.000000 6 H 1.080772 2.133501 3.498691 4.064443 2.535639 7 C 2.499603 1.514625 2.494764 3.757660 1.102088 8 C 3.764848 2.494356 1.488568 2.480694 3.773311 9 H 2.757189 2.774185 2.135477 1.079758 4.964272 10 C 4.172728 2.872920 2.511489 3.704858 3.374287 11 C 3.670650 2.516212 2.899346 4.224516 2.203630 12 H 4.661651 3.472719 2.190915 2.682140 4.867711 13 H 5.221439 3.939563 3.438380 4.494118 4.320406 14 H 4.436180 3.433892 3.961663 5.276846 2.507108 15 S 4.202741 3.076203 2.704588 3.602930 3.576582 16 O 3.310518 2.350144 2.830240 3.955010 2.079419 17 O 5.595128 4.398784 3.897851 4.751800 4.604104 18 H 1.082219 2.130793 2.796024 2.765691 3.791172 19 H 4.064466 3.486920 2.133866 1.079348 5.596270 6 7 8 9 10 6 H 0.000000 7 C 2.775256 0.000000 8 C 4.626341 2.672632 0.000000 9 H 3.785538 4.227634 3.482385 0.000000 10 C 4.811414 2.395658 1.460390 4.611456 0.000000 11 C 4.035731 1.477523 2.409864 4.926901 1.353040 12 H 5.596922 3.767611 1.095443 3.761349 2.173543 13 H 5.854320 3.419920 2.202086 5.461829 1.088364 14 H 4.600177 2.221553 3.428789 5.944493 2.157061 15 S 4.837516 2.748710 2.082607 4.385705 2.722134 16 O 3.654947 1.551722 2.720498 4.502365 2.858968 17 O 6.199522 3.830721 2.830575 5.641666 3.144529 18 H 1.803852 3.503746 4.239940 2.167302 4.877138 19 H 5.143740 4.619880 2.760413 1.799230 4.087798 11 12 13 14 15 11 C 0.000000 12 H 3.370638 0.000000 13 H 2.149998 2.463116 0.000000 14 H 1.081771 4.309879 2.557525 0.000000 15 S 3.032546 2.658173 3.451397 3.906617 0.000000 16 O 2.404749 3.676463 3.802384 3.147387 1.602968 17 O 3.663790 3.038482 3.458251 4.320254 1.442879 18 H 4.580761 4.969437 5.888253 5.402967 4.817514 19 H 4.873235 2.509865 4.682445 5.923560 3.969747 16 17 18 19 16 O 0.000000 17 O 2.717070 0.000000 18 H 4.169204 6.230837 0.000000 19 H 4.667998 4.888988 3.792103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964188 0.9694011 0.8698951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8739071046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195133135074E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500541 -0.001456850 0.002039512 2 6 -0.000308821 0.001027337 -0.001102616 3 6 -0.000705894 0.000579430 -0.001578777 4 6 0.000033596 0.000331773 0.002087649 5 1 -0.000368160 0.000237184 -0.000288844 6 1 -0.000244474 -0.000082023 -0.000138455 7 6 -0.016255797 0.008177663 -0.016535779 8 6 -0.013536909 -0.001969641 -0.020440573 9 1 0.000342211 -0.000067542 0.000727002 10 6 -0.000591314 -0.001922505 0.000756238 11 6 -0.001893951 0.001347552 0.000858884 12 1 -0.000790823 -0.000239160 -0.001030198 13 1 0.001725666 0.000628153 0.001034218 14 1 0.002031948 0.000004354 0.000580468 15 16 0.013994564 0.016382296 0.020072306 16 8 0.014110773 -0.017848109 0.009656184 17 8 0.001723818 -0.004833724 0.002760050 18 1 0.000417176 -0.000388064 0.000708906 19 1 -0.000184148 0.000091877 -0.000166178 ------------------------------------------------------------------- Cartesian Forces: Max 0.020440573 RMS 0.006960421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005447710 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30293 NET REACTION COORDINATE UP TO THIS POINT = 2.42503 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785971 -0.521071 -0.787208 2 6 0 1.612095 -0.363866 -0.171646 3 6 0 1.102246 0.922535 0.371433 4 6 0 1.731781 2.092199 0.204583 5 1 0 0.865388 -2.421922 -0.571227 6 1 0 3.121735 -1.458717 -1.206965 7 6 0 0.571354 -1.468056 -0.099302 8 6 0 -0.252184 0.817137 0.989309 9 1 0 2.674014 2.194640 -0.313346 10 6 0 -0.523147 -0.408438 1.751430 11 6 0 -0.098340 -1.575545 1.222971 12 1 0 -0.621528 1.742754 1.447319 13 1 0 -1.127326 -0.341352 2.653198 14 1 0 -0.302634 -2.552346 1.639263 15 16 0 -1.308276 0.411341 -0.716184 16 8 0 -0.479643 -0.941075 -1.053846 17 8 0 -2.700988 0.467988 -0.335811 18 1 0 3.503451 0.279370 -0.912251 19 1 0 1.357697 3.030673 0.584556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334771 0.000000 3 C 2.502274 1.486508 0.000000 4 C 2.987330 2.487595 1.338756 0.000000 5 H 2.710816 2.225496 3.482830 4.661524 0.000000 6 H 1.080793 2.132978 3.498576 4.066133 2.534369 7 C 2.504900 1.519083 2.493665 3.756908 1.104097 8 C 3.765262 2.493616 1.492435 2.485497 3.765070 9 H 2.759015 2.773752 2.134860 1.080068 4.964904 10 C 4.172245 2.873929 2.513520 3.705485 3.372964 11 C 3.670420 2.517679 2.899470 4.223601 2.205509 12 H 4.661444 3.471018 2.191275 2.684133 4.861067 13 H 5.213692 3.935057 3.431450 4.482452 4.323956 14 H 4.421914 3.425642 3.956751 5.269625 2.503508 15 S 4.199678 3.070184 2.693482 3.593750 3.573963 16 O 3.303291 2.342395 2.829635 3.959140 2.057897 17 O 5.593631 4.395636 3.895047 4.751792 4.596308 18 H 1.082182 2.130604 2.797730 2.769925 3.791128 19 H 4.066520 3.487041 2.134227 1.079376 5.595444 6 7 8 9 10 6 H 0.000000 7 C 2.780548 0.000000 8 C 4.624550 2.661842 0.000000 9 H 3.787614 4.228751 3.486697 0.000000 10 C 4.810442 2.397068 1.468429 4.610981 0.000000 11 C 4.035730 1.486085 2.408982 4.925496 1.349767 12 H 5.595235 3.758232 1.096792 3.763607 2.174808 13 H 5.848408 3.425089 2.208279 5.448102 1.087528 14 H 4.585122 2.227588 3.431968 5.933548 2.158136 15 S 4.833526 2.728679 2.046634 4.381902 2.716171 16 O 3.641610 1.514417 2.705094 4.508503 2.855726 17 O 6.194772 3.809518 2.806152 5.645571 3.141288 18 H 1.803748 3.508786 4.243810 2.171385 4.876655 19 H 5.145483 4.617853 2.766818 1.799408 4.089823 11 12 13 14 15 11 C 0.000000 12 H 3.366774 0.000000 13 H 2.151185 2.460381 0.000000 14 H 1.081284 4.311197 2.568399 0.000000 15 S 3.028529 2.631545 3.457170 3.917000 0.000000 16 O 2.394126 3.671362 3.810687 3.143305 1.621628 17 O 3.657815 3.021380 3.473560 4.333064 1.444832 18 H 4.579604 4.972375 5.877228 5.386568 4.817528 19 H 4.872870 2.514046 4.671742 5.919393 3.957302 16 17 18 19 16 O 0.000000 17 O 2.726794 0.000000 18 H 4.168282 6.234013 0.000000 19 H 4.672790 4.887469 3.796625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005500 0.9730014 0.8710148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1142008333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232474314084E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456390 -0.001561904 0.002262412 2 6 -0.000653099 0.000831772 -0.001104792 3 6 -0.001299942 0.000505755 -0.002042578 4 6 -0.000185069 0.000224294 0.002434699 5 1 -0.000194021 0.000140010 -0.000161708 6 1 -0.000234037 -0.000100081 -0.000088153 7 6 -0.011064374 0.005177472 -0.011400761 8 6 -0.012225472 -0.002058563 -0.018123993 9 1 0.000351278 -0.000081677 0.000841659 10 6 -0.000239241 -0.000787117 0.000207851 11 6 -0.000724889 0.001141509 0.000495001 12 1 -0.000826251 -0.000190304 -0.001065373 13 1 0.001624630 0.000622172 0.000825148 14 1 0.001827716 0.000105852 0.000517239 15 16 0.013376925 0.016265255 0.018198973 16 8 0.007637336 -0.014526620 0.004906464 17 8 0.002190093 -0.005386293 0.002748299 18 1 0.000397029 -0.000400195 0.000705893 19 1 -0.000215001 0.000078662 -0.000156278 ------------------------------------------------------------------- Cartesian Forces: Max 0.018198973 RMS 0.005784082 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006712796 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 2.72758 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786537 -0.523245 -0.783991 2 6 0 1.610984 -0.362937 -0.173156 3 6 0 1.100088 0.923166 0.368361 4 6 0 1.731351 2.092396 0.208133 5 1 0 0.863477 -2.420682 -0.573092 6 1 0 3.118287 -1.460607 -1.207735 7 6 0 0.559575 -1.462879 -0.111730 8 6 0 -0.267437 0.814587 0.966755 9 1 0 2.679897 2.193319 -0.299165 10 6 0 -0.523031 -0.409028 1.751146 11 6 0 -0.098497 -1.573830 1.223609 12 1 0 -0.634517 1.740138 1.430565 13 1 0 -1.104092 -0.331728 2.666188 14 1 0 -0.276197 -2.551834 1.648182 15 16 0 -1.301749 0.419454 -0.707692 16 8 0 -0.474924 -0.954070 -1.050890 17 8 0 -2.698589 0.462227 -0.333013 18 1 0 3.509648 0.273217 -0.901259 19 1 0 1.353926 3.031853 0.582402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334444 0.000000 3 C 2.502824 1.486040 0.000000 4 C 2.989867 2.487676 1.338382 0.000000 5 H 2.709779 2.225540 3.481901 4.661694 0.000000 6 H 1.080863 2.132415 3.498511 4.068428 2.531537 7 C 2.508825 1.522861 2.493161 3.757040 1.105711 8 C 3.765855 2.492875 1.496660 2.490674 3.757267 9 H 2.761548 2.773607 2.134168 1.080405 4.966228 10 C 4.170516 2.873862 2.514230 3.704086 3.372127 11 C 3.668461 2.517844 2.898800 4.221463 2.206964 12 H 4.661627 3.469455 2.191934 2.686216 4.855002 13 H 5.203595 3.928675 3.422452 4.467455 4.327585 14 H 4.405789 3.416138 3.950662 5.260501 2.500024 15 S 4.196259 3.062986 2.679634 3.582900 3.573891 16 O 3.300601 2.338988 2.831775 3.966578 2.042195 17 O 5.591167 4.390771 3.890288 4.751280 4.588804 18 H 1.082125 2.130669 2.800062 2.775339 3.790383 19 H 4.069167 3.487340 2.134668 1.079400 5.595162 6 7 8 9 10 6 H 0.000000 7 C 2.783566 0.000000 8 C 4.622557 2.652155 0.000000 9 H 3.790628 4.230683 3.491451 0.000000 10 C 4.808325 2.398530 1.475747 4.608116 0.000000 11 C 4.033850 1.492816 2.408121 4.922369 1.347326 12 H 5.593651 3.750180 1.098414 3.765989 2.175803 13 H 5.840388 3.429886 2.214069 5.430263 1.086697 14 H 4.568322 2.231957 3.434707 5.920062 2.159432 15 S 4.829223 2.713462 2.007412 4.378013 2.708997 16 O 3.632127 1.486975 2.691113 4.519297 2.854958 17 O 6.188576 3.790862 2.779219 5.650304 3.136217 18 H 1.803673 3.512878 4.248403 2.176648 4.874752 19 H 5.147791 4.616863 2.773592 1.799582 4.090060 11 12 13 14 15 11 C 0.000000 12 H 3.363411 0.000000 13 H 2.152922 2.457620 0.000000 14 H 1.080894 4.312398 2.578879 0.000000 15 S 3.025049 2.600297 3.462139 3.928162 0.000000 16 O 2.387288 3.666312 3.820972 3.142823 1.639510 17 O 3.650901 3.000610 3.488265 4.344846 1.446850 18 H 4.576609 4.976280 5.863381 5.367792 4.817510 19 H 4.871652 2.518295 4.658078 5.913607 3.942281 16 17 18 19 16 O 0.000000 17 O 2.732386 0.000000 18 H 4.171982 6.237054 0.000000 19 H 4.679734 4.885063 3.802428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044951 0.9768154 0.8721325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3371914710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262084737832E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394351 -0.001595152 0.002418389 2 6 -0.000967635 0.000555472 -0.001114220 3 6 -0.001821384 0.000421575 -0.002420264 4 6 -0.000407981 0.000087510 0.002721060 5 1 -0.000059202 0.000045032 -0.000060270 6 1 -0.000189846 -0.000118434 -0.000001784 7 6 -0.006255790 0.002374420 -0.006768042 8 6 -0.009885404 -0.001749425 -0.014486950 9 1 0.000323546 -0.000084488 0.000915883 10 6 0.000206086 0.000172741 -0.000403601 11 6 0.000481979 0.001006750 0.000395568 12 1 -0.000756997 -0.000119447 -0.000956186 13 1 0.001379409 0.000567472 0.000533598 14 1 0.001484544 0.000202745 0.000451965 15 16 0.011723197 0.015215696 0.014611678 16 8 0.001720333 -0.010844491 0.000974060 17 8 0.002526632 -0.005809130 0.002654431 18 1 0.000337492 -0.000381095 0.000648931 19 1 -0.000233329 0.000052249 -0.000114246 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215696 RMS 0.004569533 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 = 0.000005160 at pt 33 Maximum DWI gradient std dev = 0.007475878 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30209 NET REACTION COORDINATE UP TO THIS POINT = 3.02967 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787161 -0.526104 -0.779559 2 6 0 1.608998 -0.362238 -0.175215 3 6 0 1.096587 0.923818 0.363845 4 6 0 1.730440 2.092442 0.213209 5 1 0 0.862887 -2.420755 -0.574068 6 1 0 3.115046 -1.463472 -1.206586 7 6 0 0.551242 -1.460273 -0.121126 8 6 0 -0.282600 0.812196 0.944473 9 1 0 2.686943 2.191798 -0.279960 10 6 0 -0.522076 -0.408314 1.749817 11 6 0 -0.096680 -1.571787 1.224374 12 1 0 -0.648735 1.738171 1.412452 13 1 0 -1.080173 -0.320816 2.677235 14 1 0 -0.249373 -2.549542 1.658452 15 16 0 -1.294593 0.429083 -0.699442 16 8 0 -0.475376 -0.966451 -1.051020 17 8 0 -2.695160 0.454202 -0.329522 18 1 0 3.516275 0.265951 -0.888479 19 1 0 1.348785 3.032796 0.580964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334223 0.000000 3 C 2.503536 1.485629 0.000000 4 C 2.993164 2.488187 1.337962 0.000000 5 H 2.708276 2.225591 3.481446 4.662767 0.000000 6 H 1.080980 2.131811 3.498512 4.071544 2.527585 7 C 2.511083 1.525599 2.493288 3.758200 1.106709 8 C 3.766533 2.492216 1.500582 2.495217 3.751011 9 H 2.765256 2.774173 2.133422 1.080733 4.968835 10 C 4.166853 2.872168 2.513078 3.699834 3.371718 11 C 3.664116 2.516187 2.896972 4.217511 2.208146 12 H 4.662321 3.468395 2.192919 2.687781 4.850559 13 H 5.191131 3.920438 3.411623 4.449133 4.330843 14 H 4.388478 3.405904 3.943583 5.249420 2.497570 15 S 4.192794 3.054807 2.663285 3.570788 3.576592 16 O 3.303293 2.340240 2.836552 3.977527 2.033084 17 O 5.587430 4.383624 3.883123 4.750192 4.580925 18 H 1.082045 2.130978 2.802855 2.781904 3.789156 19 H 4.072557 3.487947 2.135071 1.079430 5.595660 6 7 8 9 10 6 H 0.000000 7 C 2.784119 0.000000 8 C 4.620575 2.644789 0.000000 9 H 3.795116 4.233682 3.495815 0.000000 10 C 4.804407 2.399804 1.481746 4.601997 0.000000 11 C 4.029452 1.497535 2.407548 4.916925 1.345631 12 H 5.592488 3.744576 1.100222 3.767862 2.176523 13 H 5.830059 3.433759 2.218626 5.408271 1.085925 14 H 4.550528 2.234814 3.436881 5.904210 2.160456 15 S 4.825336 2.703927 1.968087 4.374444 2.701275 16 O 3.627996 1.470546 2.680063 4.535342 2.856289 17 O 6.181035 3.774621 2.751667 5.655858 3.128878 18 H 1.803629 3.515692 4.253181 2.183341 4.870679 19 H 5.150867 4.616998 2.779320 1.799759 4.087490 11 12 13 14 15 11 C 0.000000 12 H 3.360946 0.000000 13 H 2.154761 2.454636 0.000000 14 H 1.080622 4.313292 2.587541 0.000000 15 S 3.023168 2.567283 3.465584 3.940096 0.000000 16 O 2.384797 3.662475 3.831776 3.146187 1.655970 17 O 3.642982 2.978406 3.499917 4.353894 1.448813 18 H 4.571091 4.980866 5.846875 5.347332 4.817343 19 H 4.868833 2.521411 4.641217 5.905725 3.925075 16 17 18 19 16 O 0.000000 17 O 2.732444 0.000000 18 H 4.180730 6.239374 0.000000 19 H 4.688806 4.881764 3.809554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079307 0.9807571 0.8732714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5335681911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284573693369E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316344 -0.001551434 0.002480066 2 6 -0.001207902 0.000257603 -0.001190849 3 6 -0.001981138 0.000335490 -0.002550590 4 6 -0.000539541 -0.000019617 0.002858591 5 1 -0.000018074 -0.000013054 -0.000026238 6 1 -0.000115838 -0.000134954 0.000107682 7 6 -0.003325188 0.000641484 -0.003889246 8 6 -0.006840596 -0.001021296 -0.010010602 9 1 0.000249674 -0.000066992 0.000906235 10 6 0.000641172 0.000789324 -0.000823423 11 6 0.001446931 0.000954935 0.000428028 12 1 -0.000570650 -0.000040043 -0.000699259 13 1 0.001026087 0.000461937 0.000252354 14 1 0.001096676 0.000257218 0.000377871 15 16 0.009143178 0.013155112 0.009671011 16 8 -0.001957633 -0.007676087 -0.000859784 17 8 0.002610929 -0.006015887 0.002446240 18 1 0.000250033 -0.000330634 0.000553858 19 1 -0.000224463 0.000016896 -0.000031945 ------------------------------------------------------------------- Cartesian Forces: Max 0.013155112 RMS 0.003448471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007828582 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30200 NET REACTION COORDINATE UP TO THIS POINT = 3.33167 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787846 -0.529863 -0.773489 2 6 0 1.605788 -0.361909 -0.178325 3 6 0 1.092018 0.924471 0.357836 4 6 0 1.729110 2.092392 0.220242 5 1 0 0.861933 -2.421834 -0.575399 6 1 0 3.112943 -1.467759 -1.201837 7 6 0 0.544795 -1.459570 -0.128874 8 6 0 -0.295702 0.810982 0.925055 9 1 0 2.694547 2.190741 -0.255979 10 6 0 -0.519856 -0.406206 1.747499 11 6 0 -0.092391 -1.569133 1.225405 12 1 0 -0.661512 1.737530 1.396297 13 1 0 -1.057816 -0.309572 2.685103 14 1 0 -0.223168 -2.545237 1.669787 15 16 0 -1.287421 0.439960 -0.692929 16 8 0 -0.480698 -0.978171 -1.052837 17 8 0 -2.690630 0.443072 -0.325274 18 1 0 3.522811 0.257776 -0.873872 19 1 0 1.342532 3.033097 0.582045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334050 0.000000 3 C 2.504160 1.485329 0.000000 4 C 2.997441 2.489510 1.337482 0.000000 5 H 2.707015 2.225821 3.481612 4.665113 0.000000 6 H 1.081119 2.131196 3.498498 4.075780 2.523832 7 C 2.512203 1.527420 2.493992 3.760442 1.107209 8 C 3.767119 2.491744 1.503457 2.497726 3.747343 9 H 2.770958 2.776229 2.132676 1.080985 4.973565 10 C 4.160717 2.868645 2.509980 3.692337 3.371638 11 C 3.656696 2.512301 2.893710 4.211292 2.209237 12 H 4.663381 3.468102 2.194159 2.687769 4.848585 13 H 5.176824 3.911106 3.400120 4.428535 4.333354 14 H 4.370073 3.395221 3.935709 5.236428 2.496705 15 S 4.189851 3.046059 2.645863 3.558633 3.580977 16 O 3.310951 2.344776 2.843146 3.991533 2.028488 17 O 5.582222 4.373648 3.873862 4.748889 4.570662 18 H 1.081955 2.131378 2.805413 2.789313 3.788096 19 H 4.076897 3.489058 2.135258 1.079476 5.597045 6 7 8 9 10 6 H 0.000000 7 C 2.783290 0.000000 8 C 4.619004 2.640570 0.000000 9 H 3.801884 4.238203 3.498594 0.000000 10 C 4.798198 2.400798 1.486004 4.592433 0.000000 11 C 4.021933 1.500693 2.407591 4.908989 1.344509 12 H 5.592021 3.742029 1.101988 3.768096 2.176928 13 H 5.817640 3.436470 2.221312 5.383471 1.085284 14 H 4.531757 2.236878 3.438618 5.886520 2.160906 15 S 4.823027 2.698776 1.933659 4.371754 2.694595 16 O 3.629897 1.461878 2.673453 4.556223 2.858418 17 O 6.172609 3.758536 2.726603 5.662091 3.119282 18 H 1.803614 3.517511 4.257137 2.191841 4.863704 19 H 5.155026 4.617992 2.781952 1.799942 4.081125 11 12 13 14 15 11 C 0.000000 12 H 3.359631 0.000000 13 H 2.156214 2.451266 0.000000 14 H 1.080444 4.313820 2.593396 0.000000 15 S 3.023996 2.537778 3.467797 3.953032 0.000000 16 O 2.385456 3.661419 3.840870 3.151935 1.670758 17 O 3.633788 2.959181 3.506412 4.358742 1.450577 18 H 4.562263 4.985168 5.828408 5.325359 4.817081 19 H 4.863479 2.521446 4.621467 5.895117 3.907246 16 17 18 19 16 O 0.000000 17 O 2.726367 0.000000 18 H 4.193767 6.240364 0.000000 19 H 4.699710 4.878305 3.817816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105311 0.9846886 0.8744734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7053751748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300981561606E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236280 -0.001455426 0.002420179 2 6 -0.001313996 0.000050003 -0.001337456 3 6 -0.001610236 0.000280031 -0.002291035 4 6 -0.000459247 -0.000043071 0.002767483 5 1 -0.000054051 -0.000028833 -0.000051082 6 1 -0.000035857 -0.000145646 0.000205776 7 6 -0.002102768 -0.000002694 -0.002519368 8 6 -0.003808858 -0.000144487 -0.005691230 9 1 0.000144361 -0.000026527 0.000779906 10 6 0.000966081 0.001028555 -0.000852483 11 6 0.001911036 0.000949102 0.000391689 12 1 -0.000325202 0.000023573 -0.000389526 13 1 0.000664003 0.000323150 0.000072319 14 1 0.000761049 0.000259666 0.000278126 15 16 0.006102435 0.010265812 0.004562376 16 8 -0.003460935 -0.005132072 -0.000941770 17 8 0.002399780 -0.005918455 0.002056494 18 1 0.000162161 -0.000265965 0.000454836 19 1 -0.000176034 -0.000016713 0.000084764 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265812 RMS 0.002451959 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 = 0.000002014 at pt 33 Maximum DWI gradient std dev = 0.009032471 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30172 NET REACTION COORDINATE UP TO THIS POINT = 3.63340 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788674 -0.534809 -0.765419 2 6 0 1.601147 -0.361856 -0.183134 3 6 0 1.087486 0.925217 0.350943 4 6 0 1.728001 2.092485 0.229441 5 1 0 0.858526 -2.423116 -0.578660 6 1 0 3.112827 -1.473958 -1.192043 7 6 0 0.538411 -1.459566 -0.136409 8 6 0 -0.304839 0.811854 0.910771 9 1 0 2.701675 2.191316 -0.229788 10 6 0 -0.515953 -0.402780 1.744876 11 6 0 -0.085744 -1.565554 1.226487 12 1 0 -0.670025 1.738742 1.385037 13 1 0 -1.038440 -0.299364 2.689961 14 1 0 -0.198105 -2.539170 1.680937 15 16 0 -1.281157 0.451287 -0.689629 16 8 0 -0.490275 -0.988732 -1.054652 17 8 0 -2.685264 0.428073 -0.320540 18 1 0 3.529064 0.248718 -0.856995 19 1 0 1.336621 3.032334 0.588535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333863 0.000000 3 C 2.504392 1.485141 0.000000 4 C 3.002907 2.492007 1.336987 0.000000 5 H 2.706669 2.226369 3.482517 4.669011 0.000000 6 H 1.081242 2.130691 3.498408 4.081407 2.521708 7 C 2.512869 1.528580 2.495233 3.763779 1.107469 8 C 3.767352 2.491387 1.504935 2.497331 3.746580 9 H 2.779609 2.780652 2.132102 1.081065 4.981154 10 C 4.152056 2.863740 2.505522 3.682148 3.371909 11 C 3.645875 2.506296 2.889115 4.202977 2.210343 12 H 4.664343 3.468414 2.195454 2.685342 4.849087 13 H 5.161579 3.902051 3.389715 4.407754 4.335054 14 H 4.350054 3.384193 3.927290 5.221968 2.497142 15 S 4.188276 3.037337 2.630184 3.548697 3.585073 16 O 3.322831 2.350864 2.851005 4.007934 2.025658 17 O 5.575757 4.360756 3.864154 4.748648 4.555695 18 H 1.081886 2.131608 2.806789 2.797078 3.787867 19 H 4.082420 3.490841 2.135054 1.079556 5.599362 6 7 8 9 10 6 H 0.000000 7 C 2.782479 0.000000 8 C 4.618139 2.639509 0.000000 9 H 3.811721 4.244687 3.498988 0.000000 10 C 4.789672 2.401606 1.488502 4.580585 0.000000 11 C 4.011052 1.502760 2.408267 4.899440 1.343819 12 H 5.592205 3.742231 1.103363 3.765747 2.177002 13 H 5.803676 3.438154 2.222273 5.358814 1.084839 14 H 4.511204 2.238470 3.440046 5.868313 2.160851 15 S 4.823493 2.695967 1.909053 4.370595 2.691056 16 O 3.638223 1.457069 2.671962 4.580573 2.860307 17 O 6.164017 3.740210 2.707367 5.668896 3.108403 18 H 1.803642 3.518733 4.259217 2.202645 4.853487 19 H 5.160623 4.619507 2.780064 1.800093 4.070524 11 12 13 14 15 11 C 0.000000 12 H 3.359299 0.000000 13 H 2.156994 2.447945 0.000000 14 H 1.080314 4.314023 2.596349 0.000000 15 S 3.027897 2.516995 3.470450 3.966789 0.000000 16 O 2.387460 3.663811 3.846796 3.157953 1.682971 17 O 3.622892 2.947548 3.507750 4.358486 1.451993 18 H 4.549650 4.987908 5.808906 5.301434 4.817392 19 H 4.854964 2.516829 4.599687 5.881359 3.892077 16 17 18 19 16 O 0.000000 17 O 2.713712 0.000000 18 H 4.210158 6.240018 0.000000 19 H 4.712385 4.876900 3.826862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120888 0.9882546 0.8756689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8499635280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312593100173E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181284 -0.001325506 0.002214510 2 6 -0.001193368 0.000005493 -0.001424235 3 6 -0.000895357 0.000297857 -0.001698636 4 6 -0.000134887 -0.000004984 0.002445357 5 1 -0.000099930 -0.000015995 -0.000084214 6 1 0.000014859 -0.000143166 0.000253096 7 6 -0.001619844 -0.000010059 -0.001821963 8 6 -0.001602305 0.000449261 -0.002667863 9 1 0.000060917 0.000017564 0.000558426 10 6 0.001128524 0.000995015 -0.000562590 11 6 0.001810541 0.000917013 0.000232186 12 1 -0.000126528 0.000052009 -0.000166177 13 1 0.000398224 0.000196570 0.000013010 14 1 0.000504015 0.000222056 0.000165192 15 16 0.003310062 0.007085169 0.000940525 16 8 -0.003669426 -0.003049786 -0.000449358 17 8 0.001924500 -0.005439683 0.001481166 18 1 0.000100829 -0.000212563 0.000372906 19 1 -0.000092109 -0.000036265 0.000198662 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085169 RMS 0.001697448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 33 Maximum DWI gradient std dev = 0.009980147 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30117 NET REACTION COORDINATE UP TO THIS POINT = 3.93457 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789838 -0.541004 -0.755597 2 6 0 1.595623 -0.361635 -0.189630 3 6 0 1.084462 0.926362 0.344392 4 6 0 1.728480 2.092914 0.240309 5 1 0 0.852037 -2.423516 -0.584376 6 1 0 3.114434 -1.482124 -1.177735 7 6 0 0.531433 -1.458980 -0.144164 8 6 0 -0.309530 0.814700 0.901632 9 1 0 2.707875 2.193905 -0.205851 10 6 0 -0.510266 -0.398305 1.742883 11 6 0 -0.077993 -1.561033 1.227106 12 1 0 -0.673672 1.741637 1.378431 13 1 0 -1.021470 -0.290799 2.693377 14 1 0 -0.175629 -2.532166 1.689913 15 16 0 -1.276832 0.461598 -0.689569 16 8 0 -0.502874 -0.996906 -1.055697 17 8 0 -2.680032 0.409587 -0.316130 18 1 0 3.535519 0.238496 -0.837816 19 1 0 1.333922 3.030488 0.602266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333657 0.000000 3 C 2.504286 1.485060 0.000000 4 C 3.009291 2.495458 1.336577 0.000000 5 H 2.707073 2.227128 3.484008 4.674013 0.000000 6 H 1.081328 2.130407 3.498352 4.088107 2.521256 7 C 2.513350 1.529292 2.496875 3.767850 1.107656 8 C 3.767018 2.490828 1.505389 2.494928 3.747465 9 H 2.790818 2.787141 2.131879 1.080959 4.990791 10 C 4.141673 2.858447 2.500735 3.670952 3.372459 11 C 3.632633 2.499337 2.884028 4.193857 2.211402 12 H 4.664808 3.468757 2.196576 2.681241 4.850660 13 H 5.146270 3.894345 3.381443 4.388833 4.336148 14 H 4.328885 3.373607 3.919142 5.207529 2.498057 15 S 4.188959 3.029629 2.619311 3.543694 3.587065 16 O 3.337643 2.357400 2.859868 4.025613 2.023153 17 O 5.569222 4.346495 3.856781 4.751651 4.535851 18 H 1.081859 2.131548 2.806859 2.804747 3.788352 19 H 4.088892 3.493148 2.134497 1.079691 5.602365 6 7 8 9 10 6 H 0.000000 7 C 2.782211 0.000000 8 C 4.617650 2.640176 0.000000 9 H 3.824009 4.252561 3.497636 0.000000 10 C 4.779448 2.402314 1.489759 4.568758 0.000000 11 C 3.997633 1.504059 2.409076 4.890193 1.343436 12 H 5.592528 3.743598 1.104151 3.761564 2.176897 13 H 5.788823 3.439156 2.222462 5.337349 1.084586 14 H 4.488932 2.239532 3.441051 5.851861 2.160590 15 S 4.826964 2.693680 1.895330 4.371815 2.691446 16 O 3.651746 1.454028 2.674029 4.605695 2.861892 17 O 6.156035 3.719493 2.695615 5.676751 3.098405 18 H 1.803716 3.519533 4.259353 2.215400 4.840857 19 H 5.167426 4.621306 2.774936 1.800187 4.056927 11 12 13 14 15 11 C 0.000000 12 H 3.359369 0.000000 13 H 2.157220 2.445576 0.000000 14 H 1.080196 4.313985 2.597329 0.000000 15 S 3.033462 2.505779 3.475001 3.979599 0.000000 16 O 2.389551 3.667938 3.850076 3.162671 1.691240 17 O 3.610475 2.944720 3.506922 4.353177 1.452973 18 H 4.534277 4.988835 5.789268 5.276230 4.819800 19 H 4.844171 2.508785 4.577287 5.865564 3.883822 16 17 18 19 16 O 0.000000 17 O 2.695403 0.000000 18 H 4.228748 6.239751 0.000000 19 H 4.726792 4.881024 3.836155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129927 0.9908881 0.8765865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9577569152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320910314181E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151132 -0.001159407 0.001890410 2 6 -0.000855439 0.000073823 -0.001300554 3 6 -0.000274844 0.000363577 -0.001093675 4 6 0.000283949 0.000010758 0.002005594 5 1 -0.000110249 0.000006281 -0.000091230 6 1 0.000020933 -0.000125199 0.000239706 7 6 -0.001279920 0.000186933 -0.001361472 8 6 -0.000498574 0.000614119 -0.001254158 9 1 0.000045358 0.000032608 0.000345120 10 6 0.001122909 0.000870265 -0.000257873 11 6 0.001361373 0.000823940 0.000030683 12 1 -0.000029625 0.000054110 -0.000074931 13 1 0.000262451 0.000123193 0.000014153 14 1 0.000315920 0.000164075 0.000075547 15 16 0.001270223 0.004356513 -0.000451746 16 8 -0.003143154 -0.001542813 -0.000153870 17 8 0.001289205 -0.004627265 0.000885579 18 1 0.000070081 -0.000181793 0.000305334 19 1 -0.000001730 -0.000043718 0.000247384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627265 RMS 0.001190565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010275665 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30160 NET REACTION COORDINATE UP TO THIS POINT = 4.23618 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791525 -0.548292 -0.744590 2 6 0 1.590267 -0.360815 -0.196898 3 6 0 1.083433 0.928238 0.338713 4 6 0 1.731900 2.093438 0.252178 5 1 0 0.843773 -2.422407 -0.591753 6 1 0 3.116410 -1.491941 -1.160962 7 6 0 0.524186 -1.457075 -0.152117 8 6 0 -0.311177 0.818783 0.895149 9 1 0 2.714781 2.196817 -0.185333 10 6 0 -0.503063 -0.392893 1.741665 11 6 0 -0.070654 -1.555720 1.226775 12 1 0 -0.674282 1.745765 1.373497 13 1 0 -1.004584 -0.282738 2.696837 14 1 0 -0.156928 -2.524875 1.695699 15 16 0 -1.275063 0.469917 -0.691001 16 8 0 -0.516402 -1.002132 -1.056487 17 8 0 -2.676213 0.388740 -0.312630 18 1 0 3.543064 0.226556 -0.816815 19 1 0 1.336731 3.028050 0.621536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333467 0.000000 3 C 2.504249 1.485065 0.000000 4 C 3.015806 2.499017 1.336297 0.000000 5 H 2.707288 2.227852 3.485689 4.679086 0.000000 6 H 1.081383 2.130253 3.498470 4.094970 2.520843 7 C 2.513511 1.529811 2.498678 3.772025 1.107827 8 C 3.766217 2.489881 1.505502 2.492453 3.748346 9 H 2.802549 2.793948 2.131951 1.080814 5.000308 10 C 4.130366 2.853259 2.496123 3.659983 3.373090 11 C 3.618461 2.492650 2.879343 4.185140 2.212322 12 H 4.664847 3.468717 2.197428 2.677302 4.851840 13 H 5.130729 3.887551 3.374467 4.371604 4.336985 14 H 4.307583 3.364189 3.912019 5.194251 2.498868 15 S 4.192464 3.023966 2.613977 3.545030 3.586761 16 O 3.353451 2.363945 2.869213 4.043516 2.020701 17 O 5.564241 4.333369 3.853602 4.759881 4.513398 18 H 1.081858 2.131365 2.806669 2.812172 3.788645 19 H 4.095478 3.495500 2.133860 1.079853 5.605583 6 7 8 9 10 6 H 0.000000 7 C 2.781836 0.000000 8 C 4.616859 2.640857 0.000000 9 H 3.836677 4.260369 3.496118 0.000000 10 C 4.767992 2.402943 1.490493 4.557899 0.000000 11 C 3.982806 1.504962 2.409583 4.882032 1.343226 12 H 5.592456 3.744597 1.104517 3.757545 2.176860 13 H 5.772988 3.439876 2.222666 5.318720 1.084441 14 H 4.465671 2.240209 3.441616 5.837754 2.160387 15 S 4.832679 2.690909 1.888559 4.376841 2.694121 16 O 3.667173 1.451785 2.677075 4.629550 2.863739 17 O 6.149075 3.698020 2.690179 5.687545 3.090899 18 H 1.803802 3.519952 4.258723 2.228621 4.827078 19 H 5.174444 4.623323 2.769716 1.800280 4.042571 11 12 13 14 15 11 C 0.000000 12 H 3.359418 0.000000 13 H 2.157264 2.444413 0.000000 14 H 1.080090 4.313911 2.597686 0.000000 15 S 3.038366 2.500176 3.480962 3.989404 0.000000 16 O 2.391325 3.671605 3.852699 3.165832 1.695899 17 O 3.597170 2.948266 3.507438 4.343885 1.453608 18 H 4.517934 4.989135 5.769423 5.251004 4.825910 19 H 4.833011 2.500775 4.555212 5.849771 3.884362 16 17 18 19 16 O 0.000000 17 O 2.674440 0.000000 18 H 4.248104 6.241788 0.000000 19 H 4.742598 4.893092 3.845144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142528 0.9922470 0.8769060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0275308349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326966242325E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125202 -0.000953772 0.001519846 2 6 -0.000459758 0.000133433 -0.001002958 3 6 0.000064045 0.000405078 -0.000693182 4 6 0.000612997 -0.000045986 0.001561915 5 1 -0.000089438 0.000021088 -0.000076256 6 1 0.000007018 -0.000100475 0.000194548 7 6 -0.000924630 0.000316813 -0.001007838 8 6 -0.000087598 0.000576961 -0.000745000 9 1 0.000063565 0.000012884 0.000218441 10 6 0.000980454 0.000756683 -0.000116975 11 6 0.000867128 0.000702404 -0.000130432 12 1 0.000002108 0.000050920 -0.000051733 13 1 0.000199180 0.000091199 0.000013126 14 1 0.000184830 0.000112946 0.000021782 15 16 -0.000078624 0.002410251 -0.000487866 16 8 -0.002235990 -0.000618444 -0.000146864 17 8 0.000656031 -0.003662242 0.000471711 18 1 0.000049073 -0.000160944 0.000240743 19 1 0.000064406 -0.000048798 0.000216993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662242 RMS 0.000832350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012486735 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30204 NET REACTION COORDINATE UP TO THIS POINT = 4.53822 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793882 -0.556405 -0.732841 2 6 0 1.585957 -0.359429 -0.203848 3 6 0 1.084076 0.930852 0.333624 4 6 0 1.739033 2.093403 0.264649 5 1 0 0.835392 -2.419961 -0.599685 6 1 0 3.118013 -1.502996 -1.143199 7 6 0 0.517382 -1.453897 -0.160125 8 6 0 -0.311238 0.823842 0.889151 9 1 0 2.724802 2.197487 -0.165911 10 6 0 -0.494949 -0.386372 1.740584 11 6 0 -0.064608 -1.549621 1.225226 12 1 0 -0.673311 1.751155 1.368001 13 1 0 -0.986822 -0.273881 2.700360 14 1 0 -0.142464 -2.517291 1.698477 15 16 0 -1.276318 0.475964 -0.692327 16 8 0 -0.528543 -1.004388 -1.058039 17 8 0 -2.674831 0.366523 -0.309694 18 1 0 3.551971 0.212903 -0.794945 19 1 0 1.345716 3.025430 0.642751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333311 0.000000 3 C 2.504539 1.485120 0.000000 4 C 3.021453 2.501861 1.336133 0.000000 5 H 2.706705 2.228414 3.487242 4.683385 0.000000 6 H 1.081429 2.130100 3.498789 4.100940 2.519244 7 C 2.513155 1.530237 2.500391 3.775739 1.107981 8 C 3.765330 2.488799 1.505644 2.491065 3.748819 9 H 2.812491 2.799326 2.132107 1.080720 5.007879 10 C 4.118635 2.848106 2.491573 3.649431 3.373744 11 C 3.604369 2.486599 2.875270 4.177015 2.213096 12 H 4.664740 3.468366 2.198009 2.674682 4.852441 13 H 5.114725 3.880841 3.367706 4.355113 4.337790 14 H 4.287016 3.355986 3.906010 5.182122 2.499444 15 S 4.199280 3.021441 2.613610 3.553062 3.585287 16 O 3.368226 2.369962 2.877919 4.060507 2.018478 17 O 5.562164 4.323484 3.855088 4.774325 4.491131 18 H 1.081846 2.131238 2.807067 2.818824 3.788127 19 H 4.101095 3.497386 2.133371 1.079969 5.608597 6 7 8 9 10 6 H 0.000000 7 C 2.780670 0.000000 8 C 4.615668 2.641152 0.000000 9 H 3.847503 4.266772 3.495368 0.000000 10 C 4.755686 2.403564 1.491075 4.547290 0.000000 11 C 3.967454 1.505681 2.409792 4.874104 1.343106 12 H 5.591938 3.745034 1.104674 3.754900 2.177075 13 H 5.756157 3.440559 2.223036 5.300879 1.084326 14 H 4.442367 2.240671 3.441898 5.824627 2.160286 15 S 4.840425 2.687929 1.885064 4.387449 2.696890 16 O 3.681472 1.449919 2.679775 4.651037 2.866245 17 O 6.143849 3.677842 2.689412 5.703432 3.085835 18 H 1.803860 3.519936 4.258382 2.240193 4.813066 19 H 5.180473 4.625486 2.766442 1.800361 4.029104 11 12 13 14 15 11 C 0.000000 12 H 3.359468 0.000000 13 H 2.157315 2.444226 0.000000 14 H 1.080006 4.314006 2.597999 0.000000 15 S 3.041092 2.496934 3.486603 3.995140 0.000000 16 O 2.392867 3.674187 3.856063 3.168014 1.698339 17 O 3.583413 2.956002 3.509974 4.331514 1.454037 18 H 4.501914 4.989746 5.749327 5.226850 4.836539 19 H 4.822798 2.495242 4.534307 5.835322 3.893234 16 17 18 19 16 O 0.000000 17 O 2.654425 0.000000 18 H 4.266335 6.247570 0.000000 19 H 4.758673 4.913424 3.852900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168136 0.9921905 0.8763839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617580193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331335589306E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105808 -0.000725140 0.001157584 2 6 -0.000131060 0.000127040 -0.000673195 3 6 0.000207784 0.000388308 -0.000461486 4 6 0.000758287 -0.000157567 0.001159562 5 1 -0.000060616 0.000023735 -0.000054567 6 1 -0.000002204 -0.000073968 0.000146408 7 6 -0.000582460 0.000328409 -0.000708542 8 6 0.000032728 0.000499464 -0.000555658 9 1 0.000074995 -0.000019326 0.000156741 10 6 0.000738441 0.000651161 -0.000107910 11 6 0.000476415 0.000584218 -0.000208318 12 1 0.000011076 0.000047104 -0.000047050 13 1 0.000149365 0.000073382 -0.000001007 14 1 0.000098054 0.000077484 -0.000002998 15 16 -0.000889948 0.001161452 -0.000196242 16 8 -0.001294987 -0.000078482 -0.000256783 17 8 0.000187955 -0.002723860 0.000322285 18 1 0.000027574 -0.000135100 0.000177214 19 1 0.000092792 -0.000048314 0.000153962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723860 RMS 0.000584909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017217122 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 4.84006 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797086 -0.564808 -0.720921 2 6 0 1.583347 -0.357938 -0.209613 3 6 0 1.085987 0.933752 0.328869 4 6 0 1.749685 2.092137 0.277184 5 1 0 0.827885 -2.416792 -0.607134 6 1 0 3.119655 -1.514505 -1.125389 7 6 0 0.511753 -1.449908 -0.167727 8 6 0 -0.310584 0.829796 0.882514 9 1 0 2.738867 2.194247 -0.145890 10 6 0 -0.487198 -0.378697 1.738814 11 6 0 -0.060392 -1.542770 1.222536 12 1 0 -0.671342 1.757937 1.360891 13 1 0 -0.969963 -0.263747 2.702786 14 1 0 -0.132575 -2.509248 1.698981 15 16 0 -1.280795 0.479710 -0.693008 16 8 0 -0.537271 -1.003514 -1.061150 17 8 0 -2.676111 0.343994 -0.305900 18 1 0 3.561726 0.198636 -0.773716 19 1 0 1.360015 3.022658 0.662813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333189 0.000000 3 C 2.505115 1.485192 0.000000 4 C 3.025330 2.503499 1.336047 0.000000 5 H 2.705650 2.228817 3.488390 4.686382 0.000000 6 H 1.081467 2.129915 3.499234 4.105106 2.516927 7 C 2.512404 1.530512 2.501637 3.778426 1.108099 8 C 3.764776 2.488057 1.505902 2.490911 3.749066 9 H 2.818942 2.802308 2.132195 1.080694 5.012611 10 C 4.107487 2.843229 2.487042 3.639371 3.374426 11 C 3.591464 2.481281 2.871583 4.169246 2.213740 12 H 4.664662 3.468001 2.198307 2.673476 4.852749 13 H 5.099320 3.874317 3.361014 4.339380 4.338598 14 H 4.268452 3.348918 3.900814 5.170797 2.499840 15 S 4.209621 3.023018 2.617640 3.567211 3.583801 16 O 3.380260 2.374638 2.884462 4.074845 2.016714 17 O 5.563636 4.317981 3.860586 4.794127 4.471093 18 H 1.081807 2.131189 2.808091 2.823691 3.787096 19 H 4.104851 3.498490 2.133105 1.080009 5.611020 6 7 8 9 10 6 H 0.000000 7 C 2.778929 0.000000 8 C 4.614538 2.641268 0.000000 9 H 3.854771 4.270875 3.495496 0.000000 10 C 4.743744 2.404224 1.491609 4.536479 0.000000 11 C 3.953005 1.506255 2.409830 4.865566 1.343046 12 H 5.591254 3.745218 1.104734 3.753701 2.177600 13 H 5.739712 3.441265 2.223513 5.283191 1.084213 14 H 4.420812 2.240972 3.442023 5.811333 2.160229 15 S 4.850548 2.685624 1.883119 4.404163 2.698225 16 O 3.693014 1.448421 2.681462 4.668667 2.869268 17 O 6.141375 3.660554 2.691476 5.724597 3.081311 18 H 1.803871 3.519553 4.258667 2.248049 4.799989 19 H 5.184577 4.627439 2.765468 1.800415 4.017361 11 12 13 14 15 11 C 0.000000 12 H 3.359623 0.000000 13 H 2.157396 2.444804 0.000000 14 H 1.079949 4.314330 2.598291 0.000000 15 S 3.041236 2.494754 3.490095 3.996735 0.000000 16 O 2.394458 3.675578 3.860271 3.170069 1.699503 17 O 3.569031 2.965894 3.511764 4.316262 1.454365 18 H 4.487454 4.990674 5.730276 5.205259 4.851342 19 H 4.813935 2.492638 4.515611 5.822667 3.908799 16 17 18 19 16 O 0.000000 17 O 2.638335 0.000000 18 H 4.281303 6.257042 0.000000 19 H 4.773029 4.940036 3.858269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212411 0.9907531 0.8749829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0678714096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334471449720E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101565 -0.000511296 0.000837833 2 6 0.000075191 0.000076915 -0.000402750 3 6 0.000254762 0.000328185 -0.000315354 4 6 0.000719318 -0.000254506 0.000816781 5 1 -0.000038261 0.000019559 -0.000035101 6 1 -0.000002755 -0.000049071 0.000105505 7 6 -0.000318775 0.000277081 -0.000463136 8 6 0.000053305 0.000411424 -0.000463570 9 1 0.000064892 -0.000042213 0.000119839 10 6 0.000454697 0.000538643 -0.000147422 11 6 0.000204268 0.000472136 -0.000211451 12 1 0.000012931 0.000041012 -0.000045664 13 1 0.000096549 0.000058876 -0.000015600 14 1 0.000043604 0.000053693 -0.000009787 15 16 -0.001214752 0.000448371 -0.000023823 16 8 -0.000576530 0.000215853 -0.000349458 17 8 -0.000032224 -0.001940563 0.000383609 18 1 0.000012292 -0.000102192 0.000121931 19 1 0.000089924 -0.000041907 0.000097619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940563 RMS 0.000428639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023002661 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30166 NET REACTION COORDINATE UP TO THIS POINT = 5.14172 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801158 -0.572875 -0.709452 2 6 0 1.582653 -0.356853 -0.213733 3 6 0 1.088805 0.936369 0.324466 4 6 0 1.762486 2.089528 0.288993 5 1 0 0.821506 -2.413526 -0.613351 6 1 0 3.121987 -1.525504 -1.108426 7 6 0 0.507593 -1.445627 -0.174418 8 6 0 -0.309666 0.836353 0.874872 9 1 0 2.755689 2.187399 -0.125627 10 6 0 -0.481398 -0.370180 1.735783 11 6 0 -0.058495 -1.535428 1.218995 12 1 0 -0.668719 1.765881 1.351882 13 1 0 -0.956994 -0.252574 2.702866 14 1 0 -0.127618 -2.500853 1.697955 15 16 0 -1.287818 0.481455 -0.693321 16 8 0 -0.541710 -0.999676 -1.066094 17 8 0 -2.679035 0.322094 -0.299339 18 1 0 3.571585 0.185157 -0.754373 19 1 0 1.377281 3.019679 0.679924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333101 0.000000 3 C 2.505785 1.485250 0.000000 4 C 3.027230 2.503968 1.335994 0.000000 5 H 2.704857 2.229112 3.488947 4.687981 0.000000 6 H 1.081487 2.129735 3.499690 4.107247 2.515133 7 C 2.511653 1.530597 2.502119 3.779792 1.108166 8 C 3.764735 2.487905 1.506211 2.491488 3.749143 9 H 2.821706 2.803033 2.132173 1.080714 5.014723 10 C 4.098224 2.839207 2.482826 3.630204 3.375094 11 C 3.580926 2.476916 2.868146 4.161872 2.214261 12 H 4.664646 3.467827 2.198309 2.673058 4.852871 13 H 5.086277 3.868750 3.354947 4.325250 4.339363 14 H 4.253285 3.343099 3.896236 5.160355 2.500119 15 S 4.222747 3.028592 2.625105 3.585414 3.582814 16 O 3.388822 2.377532 2.887994 4.085188 2.015516 17 O 5.567915 4.316281 3.868215 4.816333 4.453764 18 H 1.081752 2.131178 2.809343 2.826320 3.786288 19 H 4.106608 3.498824 2.133014 1.079995 5.612590 6 7 8 9 10 6 H 0.000000 7 C 2.777375 0.000000 8 C 4.613901 2.641279 0.000000 9 H 3.858201 4.272610 3.496101 0.000000 10 C 4.733782 2.404903 1.492106 4.526013 0.000000 11 C 3.941124 1.506692 2.409741 4.856653 1.343027 12 H 5.590687 3.745275 1.104753 3.753303 2.178353 13 H 5.725765 3.441969 2.224041 5.266674 1.084099 14 H 4.403068 2.241154 3.442027 5.798156 2.160176 15 S 4.862774 2.684475 1.882011 4.425209 2.697433 16 O 3.701481 1.447410 2.681827 4.681321 2.872355 17 O 6.141669 3.646237 2.693909 5.748545 3.074179 18 H 1.803844 3.519070 4.259414 2.251661 4.789149 19 H 5.186606 4.628738 2.765991 1.800448 4.007577 11 12 13 14 15 11 C 0.000000 12 H 3.359862 0.000000 13 H 2.157518 2.445899 0.000000 14 H 1.079919 4.314808 2.598551 0.000000 15 S 3.039080 2.493169 3.490320 3.994800 0.000000 16 O 2.396281 3.675737 3.864671 3.172534 1.699819 17 O 3.552880 2.975302 3.508406 4.297434 1.454683 18 H 4.475721 4.991510 5.714205 5.187742 4.868811 19 H 4.806355 2.491918 4.499864 5.811831 3.928249 16 17 18 19 16 O 0.000000 17 O 2.627384 0.000000 18 H 4.291875 6.268657 0.000000 19 H 4.783965 4.968865 3.860918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274736 0.9883612 0.8729861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629271462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000651 -0.000004 0.000584 Rot= 1.000000 -0.000001 0.000135 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336751055907E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098464 -0.000345688 0.000585334 2 6 0.000154606 0.000027146 -0.000215306 3 6 0.000248315 0.000255864 -0.000212546 4 6 0.000571015 -0.000277558 0.000540828 5 1 -0.000024175 0.000014420 -0.000020933 6 1 -0.000000401 -0.000030602 0.000073496 7 6 -0.000159190 0.000211671 -0.000291179 8 6 0.000048295 0.000324431 -0.000389396 9 1 0.000039986 -0.000048063 0.000090874 10 6 0.000211386 0.000421626 -0.000177108 11 6 0.000026185 0.000363855 -0.000185213 12 1 0.000012222 0.000032625 -0.000042502 13 1 0.000049109 0.000045615 -0.000020510 14 1 0.000010395 0.000036979 -0.000009974 15 16 -0.001161782 0.000099272 0.000014438 16 8 -0.000158017 0.000329580 -0.000376850 17 8 -0.000043682 -0.001358267 0.000498241 18 1 0.000005940 -0.000070345 0.000080664 19 1 0.000071327 -0.000032562 0.000057643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358267 RMS 0.000325164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027893081 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 5.44359 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805794 -0.580342 -0.698659 2 6 0 1.583459 -0.356356 -0.216219 3 6 0 1.092179 0.938494 0.320510 4 6 0 1.775671 2.086169 0.299305 5 1 0 0.816093 -2.410492 -0.618211 6 1 0 3.125031 -1.535555 -1.092708 7 6 0 0.504605 -1.441405 -0.180124 8 6 0 -0.308621 0.843163 0.866508 9 1 0 2.773044 2.178692 -0.106514 10 6 0 -0.478359 -0.361341 1.731443 11 6 0 -0.059214 -1.528005 1.214767 12 1 0 -0.665726 1.774494 1.341473 13 1 0 -0.949452 -0.241004 2.700280 14 1 0 -0.127779 -2.492508 1.695643 15 16 0 -1.296040 0.481804 -0.693624 16 8 0 -0.542415 -0.993620 -1.072693 17 8 0 -2.681986 0.301159 -0.289012 18 1 0 3.581053 0.173036 -0.737092 19 1 0 1.394827 3.016742 0.693385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333049 0.000000 3 C 2.506401 1.485285 0.000000 4 C 3.027766 2.503725 1.335952 0.000000 5 H 2.704595 2.229332 3.489001 4.688559 0.000000 6 H 1.081490 2.129598 3.500085 4.107963 2.514330 7 C 2.511131 1.530542 2.501959 3.780111 1.108185 8 C 3.765063 2.488195 1.506467 2.492199 3.749086 9 H 2.822051 2.802430 2.132075 1.080741 5.015187 10 C 4.091334 2.836284 2.479293 3.622426 3.375722 11 C 3.573169 2.473633 2.865139 4.155374 2.214668 12 H 4.664637 3.467817 2.198065 2.672765 4.852860 13 H 5.076397 3.864571 3.350042 4.313550 4.340070 14 H 4.242041 3.338667 3.892437 5.151424 2.500308 15 S 4.237125 3.036766 2.634507 3.604900 3.582202 16 O 3.394290 2.378863 2.888941 4.091577 2.014850 17 O 5.573203 4.316440 3.875828 4.837673 4.438241 18 H 1.081703 2.131184 2.810505 2.827296 3.785995 19 H 4.107021 3.498679 2.133013 1.079957 5.613385 6 7 8 9 10 6 H 0.000000 7 C 2.776384 0.000000 8 C 4.613762 2.641217 0.000000 9 H 3.859029 4.272743 3.496722 0.000000 10 C 4.726418 2.405586 1.492566 4.516798 0.000000 11 C 3.932419 1.507021 2.409549 4.848409 1.343035 12 H 5.590304 3.745255 1.104759 3.753022 2.179213 13 H 5.715245 3.442669 2.224590 5.252618 1.083999 14 H 4.389924 2.241256 3.441928 5.786420 2.160107 15 S 4.875949 2.684165 1.881380 4.447648 2.694522 16 O 3.707324 1.446873 2.681218 4.689278 2.875249 17 O 6.143362 3.633559 2.694783 5.771983 3.062209 18 H 1.803803 3.518688 4.260301 2.252368 4.781009 19 H 5.187210 4.629318 2.766975 1.800457 3.999729 11 12 13 14 15 11 C 0.000000 12 H 3.360120 0.000000 13 H 2.157694 2.447262 0.000000 14 H 1.079911 4.315336 2.598790 0.000000 15 S 3.034968 2.491980 3.487286 3.989983 0.000000 16 O 2.398233 3.675031 3.868777 3.175259 1.699565 17 O 3.533572 2.982365 3.497354 4.274039 1.455057 18 H 4.467084 4.992016 5.701967 5.174820 4.887051 19 H 4.800083 2.491802 4.487336 5.802989 3.948477 16 17 18 19 16 O 0.000000 17 O 2.620759 0.000000 18 H 4.298453 6.280354 0.000000 19 H 4.791131 4.995988 3.861672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348852 0.9857105 0.8708343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658539764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338422572036E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080696 -0.000231582 0.000406042 2 6 0.000153676 -0.000002769 -0.000101804 3 6 0.000207211 0.000186394 -0.000138280 4 6 0.000397828 -0.000231659 0.000326036 5 1 -0.000015861 0.000010750 -0.000012281 6 1 0.000000604 -0.000018917 0.000050465 7 6 -0.000081106 0.000153429 -0.000186253 8 6 0.000039765 0.000243488 -0.000304176 9 1 0.000016097 -0.000041155 0.000064399 10 6 0.000059736 0.000306551 -0.000172075 11 6 -0.000072643 0.000263060 -0.000155988 12 1 0.000010675 0.000023315 -0.000035550 13 1 0.000017802 0.000033019 -0.000018134 14 1 -0.000007856 0.000024737 -0.000009613 15 16 -0.000929803 -0.000039998 0.000021117 16 8 0.000027053 0.000329787 -0.000342237 17 8 0.000043350 -0.000939486 0.000524140 18 1 0.000003065 -0.000046709 0.000053274 19 1 0.000049711 -0.000022256 0.000030917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939486 RMS 0.000243999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032119256 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30229 NET REACTION COORDINATE UP TO THIS POINT = 5.74588 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810668 -0.587409 -0.688119 2 6 0 1.585123 -0.356368 -0.217349 3 6 0 1.095787 0.940236 0.316962 4 6 0 1.788008 2.082789 0.307457 5 1 0 0.811268 -2.407685 -0.622234 6 1 0 3.128468 -1.544918 -1.077716 7 6 0 0.502242 -1.437356 -0.185194 8 6 0 -0.307419 0.849950 0.858048 9 1 0 2.789236 2.169785 -0.090049 10 6 0 -0.477718 -0.352693 1.726185 11 6 0 -0.062340 -1.520885 1.209854 12 1 0 -0.662461 1.783255 1.330670 13 1 0 -0.946577 -0.229769 2.695693 14 1 0 -0.132546 -2.484678 1.691934 15 16 0 -1.304369 0.481458 -0.693912 16 8 0 -0.540583 -0.986068 -1.080575 17 8 0 -2.683907 0.280962 -0.275434 18 1 0 3.590086 0.161881 -0.720913 19 1 0 1.410968 3.014261 0.702949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333028 0.000000 3 C 2.506931 1.485301 0.000000 4 C 3.027700 2.503213 1.335922 0.000000 5 H 2.704689 2.229503 3.488784 4.688571 0.000000 6 H 1.081483 2.129506 3.500415 4.108017 2.514209 7 C 2.510812 1.530425 2.501480 3.779858 1.108169 8 C 3.765515 2.488654 1.506623 2.492761 3.748983 9 H 2.821394 2.801346 2.131951 1.080757 5.014858 10 C 4.086250 2.834194 2.476589 3.616335 3.376321 11 C 3.567612 2.471264 2.862801 4.150250 2.214983 12 H 4.664567 3.467850 2.197663 2.672355 4.852802 13 H 5.069022 3.861522 3.346419 4.304596 4.340734 14 H 4.234004 3.335484 3.889651 5.144615 2.500417 15 S 4.251593 3.046019 2.644446 3.623506 3.581648 16 O 3.397622 2.379140 2.888160 4.094735 2.014590 17 O 5.578058 4.316733 3.882224 4.856373 4.423272 18 H 1.081667 2.131205 2.811502 2.827529 3.786058 19 H 4.106855 3.498345 2.133051 1.079913 5.613666 6 7 8 9 10 6 H 0.000000 7 C 2.775830 0.000000 8 C 4.613881 2.641150 0.000000 9 H 3.858702 4.272102 3.497159 0.000000 10 C 4.721000 2.406280 1.492988 4.509388 0.000000 11 C 3.926170 1.507278 2.409292 4.841722 1.343059 12 H 5.590009 3.745225 1.104756 3.752607 2.180100 13 H 5.707383 3.443378 2.225141 5.241613 1.083921 14 H 4.380448 2.241305 3.441757 5.777222 2.160018 15 S 4.889125 2.684117 1.881030 4.469082 2.689987 16 O 3.711369 1.446669 2.680221 4.693426 2.878023 17 O 6.145014 3.621091 2.693737 5.792867 3.045532 18 H 1.803764 3.518428 4.261115 2.251894 4.774945 19 H 5.187166 4.629414 2.767879 1.800446 3.993811 11 12 13 14 15 11 C 0.000000 12 H 3.360369 0.000000 13 H 2.157909 2.448729 0.000000 14 H 1.079920 4.315851 2.598999 0.000000 15 S 3.029247 2.491115 3.481850 3.982888 0.000000 16 O 2.400168 3.673977 3.872598 3.177913 1.698973 17 O 3.510747 2.987088 3.479476 4.246027 1.455489 18 H 4.460917 4.992194 5.692793 5.165665 4.904951 19 H 4.795324 2.491690 4.478033 5.796452 3.967287 16 17 18 19 16 O 0.000000 17 O 2.616764 0.000000 18 H 4.302275 6.290915 0.000000 19 H 4.795012 5.019577 3.861607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427969 0.9833190 0.8688321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864461249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339613221413E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049067 -0.000151839 0.000286015 2 6 0.000126401 -0.000017435 -0.000042719 3 6 0.000148779 0.000123081 -0.000086516 4 6 0.000241482 -0.000157588 0.000160518 5 1 -0.000010963 0.000008437 -0.000007905 6 1 -0.000000159 -0.000011021 0.000034931 7 6 -0.000045863 0.000106218 -0.000123123 8 6 0.000029589 0.000164951 -0.000207818 9 1 0.000000247 -0.000029029 0.000039634 10 6 -0.000003782 0.000196470 -0.000134916 11 6 -0.000100296 0.000171714 -0.000123693 12 1 0.000008670 0.000014214 -0.000025491 13 1 0.000003502 0.000021016 -0.000013513 14 1 -0.000013827 0.000016004 -0.000009524 15 16 -0.000673191 -0.000068861 0.000044286 16 8 0.000076333 0.000274865 -0.000263577 17 8 0.000133972 -0.000616517 0.000424414 18 1 -0.000000661 -0.000031573 0.000036166 19 1 0.000030699 -0.000013105 0.000012830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673191 RMS 0.000172145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038834962 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30267 NET REACTION COORDINATE UP TO THIS POINT = 6.04855 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815855 -0.594595 -0.676605 2 6 0 1.587222 -0.356827 -0.217379 3 6 0 1.099333 0.941714 0.313568 4 6 0 1.798720 2.079912 0.312473 5 1 0 0.806545 -2.404889 -0.626469 6 1 0 3.132393 -1.554284 -1.061818 7 6 0 0.500050 -1.433443 -0.190227 8 6 0 -0.305986 0.856405 0.850174 9 1 0 2.803135 2.161696 -0.078051 10 6 0 -0.478454 -0.344810 1.720520 11 6 0 -0.067177 -1.514465 1.204129 12 1 0 -0.658795 1.791595 1.320699 13 1 0 -0.946364 -0.219723 2.690139 14 1 0 -0.140610 -2.477872 1.686543 15 16 0 -1.312366 0.481128 -0.693848 16 8 0 -0.537306 -0.977222 -1.089415 17 8 0 -2.684618 0.261185 -0.259891 18 1 0 3.599184 0.150796 -0.703700 19 1 0 1.424818 3.012646 0.707851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333027 0.000000 3 C 2.507417 1.485311 0.000000 4 C 3.027512 2.502633 1.335904 0.000000 5 H 2.704995 2.229657 3.488430 4.688226 0.000000 6 H 1.081474 2.129444 3.500718 4.107887 2.514483 7 C 2.510614 1.530289 2.500864 3.779275 1.108131 8 C 3.765946 2.489144 1.506700 2.493167 3.748898 9 H 2.820562 2.800145 2.131821 1.080762 5.014063 10 C 4.081798 2.832422 2.474686 3.612118 3.376907 11 C 3.563031 2.469382 2.861234 4.146827 2.215250 12 H 4.664367 3.467851 2.197185 2.671896 4.852747 13 H 5.062588 3.858953 3.343936 4.298501 4.341374 14 H 4.227515 3.333040 3.887941 5.140279 2.500491 15 S 4.266110 3.055618 2.653925 3.639732 3.580980 16 O 3.400074 2.378856 2.886046 4.094921 2.014569 17 O 5.582223 4.316522 3.887191 4.871929 4.408010 18 H 1.081641 2.131240 2.812409 2.827679 3.786334 19 H 4.106568 3.497967 2.133110 1.079870 5.613586 6 7 8 9 10 6 H 0.000000 7 C 2.775519 0.000000 8 C 4.614064 2.641123 0.000000 9 H 3.858071 4.271043 3.497430 0.000000 10 C 4.716189 2.406978 1.493374 4.504027 0.000000 11 C 3.920886 1.507494 2.409013 4.837027 1.343094 12 H 5.589669 3.745221 1.104738 3.752125 2.180964 13 H 5.700394 3.444087 2.225671 5.233811 1.083858 14 H 4.372534 2.241326 3.441550 5.771050 2.159917 15 S 4.902467 2.684040 1.880861 4.487858 2.684541 16 O 3.714896 1.446645 2.679123 4.694061 2.880823 17 O 6.146269 3.608147 2.691546 5.810374 3.025958 18 H 1.803730 3.518253 4.261780 2.251410 4.769654 19 H 5.186944 4.629195 2.768630 1.800422 3.990044 11 12 13 14 15 11 C 0.000000 12 H 3.360600 0.000000 13 H 2.158137 2.450196 0.000000 14 H 1.079939 4.316329 2.599169 0.000000 15 S 3.022451 2.490558 3.475129 3.974287 0.000000 16 O 2.402081 3.672840 3.876359 3.180450 1.698227 17 O 3.485296 2.990715 3.457670 4.214619 1.455942 18 H 4.455907 4.992074 5.684843 5.158413 4.922657 19 H 4.792397 2.491584 4.472156 5.792597 3.983154 16 17 18 19 16 O 0.000000 17 O 2.613945 0.000000 18 H 4.304852 6.300423 0.000000 19 H 4.795742 5.039298 3.861416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508245 0.9813745 0.8670509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244954455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000348 0.000006 0.000234 Rot= 1.000000 0.000058 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340377079810E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006486 -0.000087226 0.000204667 2 6 0.000105231 -0.000025711 -0.000020584 3 6 0.000086076 0.000064864 -0.000051922 4 6 0.000110849 -0.000081086 0.000035617 5 1 -0.000007398 0.000006875 -0.000006046 6 1 -0.000002206 -0.000004105 0.000024561 7 6 -0.000024663 0.000067168 -0.000081803 8 6 0.000016146 0.000087314 -0.000111346 9 1 -0.000008031 -0.000015964 0.000017621 10 6 -0.000010519 0.000092771 -0.000081045 11 6 -0.000074906 0.000089454 -0.000084950 12 1 0.000006025 0.000005971 -0.000014139 13 1 0.000000007 0.000009834 -0.000008072 14 1 -0.000010924 0.000009618 -0.000008740 15 16 -0.000444194 -0.000050567 0.000076897 16 8 0.000057851 0.000193945 -0.000158693 17 8 0.000186193 -0.000334842 0.000242132 18 1 -0.000007197 -0.000022253 0.000025378 19 1 0.000015173 -0.000006061 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444194 RMS 0.000106397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056383711 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 6.35114 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822251 -0.602690 -0.661027 2 6 0 1.589682 -0.357886 -0.216205 3 6 0 1.102250 0.942881 0.309742 4 6 0 1.805916 2.078418 0.311049 5 1 0 0.801558 -2.401731 -0.633053 6 1 0 3.138172 -1.564643 -1.041035 7 6 0 0.497833 -1.429730 -0.196237 8 6 0 -0.304179 0.861568 0.844152 9 1 0 2.812107 2.156073 -0.075710 10 6 0 -0.479169 -0.339315 1.715016 11 6 0 -0.072575 -1.509966 1.197070 12 1 0 -0.654376 1.798045 1.313980 13 1 0 -0.946311 -0.213221 2.684823 14 1 0 -0.149977 -2.473608 1.678428 15 16 0 -1.319770 0.481765 -0.692670 16 8 0 -0.533525 -0.966766 -1.098925 17 8 0 -2.684486 0.242892 -0.243917 18 1 0 3.609655 0.138620 -0.680567 19 1 0 1.434056 3.012847 0.704238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333050 0.000000 3 C 2.507904 1.485330 0.000000 4 C 3.027574 2.502065 1.335886 0.000000 5 H 2.705648 2.229844 3.487938 4.687408 0.000000 6 H 1.081464 2.129420 3.501036 4.107910 2.515339 7 C 2.510566 1.530158 2.500124 3.778296 1.108080 8 C 3.766189 2.489606 1.506735 2.493476 3.748855 9 H 2.820191 2.798937 2.131670 1.080755 5.012636 10 C 4.076067 2.830213 2.473805 3.610841 3.377462 11 C 3.557484 2.467334 2.860774 4.146114 2.215559 12 H 4.663809 3.467752 2.196710 2.671614 4.852711 13 H 5.054548 3.855925 3.342781 4.296646 4.341995 14 H 4.219896 3.330515 3.887644 5.139668 2.500705 15 S 4.281749 3.065443 2.661510 3.650571 3.580242 16 O 3.403753 2.378642 2.882162 4.090741 2.014599 17 O 5.586872 4.316273 3.890487 4.882710 4.392944 18 H 1.081632 2.131300 2.813295 2.828355 3.786957 19 H 4.106475 3.497610 2.133185 1.079831 5.613025 6 7 8 9 10 6 H 0.000000 7 C 2.775477 0.000000 8 C 4.614132 2.641152 0.000000 9 H 3.857707 4.269470 3.497589 0.000000 10 C 4.709820 2.407578 1.493702 4.501795 0.000000 11 C 3.914205 1.507684 2.408811 4.835412 1.343135 12 H 5.589024 3.745248 1.104701 3.751790 2.181705 13 H 5.691341 3.444700 2.226112 5.230660 1.083811 14 H 4.362754 2.241363 3.441395 5.769306 2.159841 15 S 4.917559 2.684016 1.880823 4.500706 2.679129 16 O 3.720506 1.446679 2.677864 4.689600 2.883559 17 O 6.148652 3.595427 2.689333 5.822464 3.006627 18 H 1.803701 3.518200 4.262103 2.252122 4.762953 19 H 5.186849 4.628592 2.769303 1.800390 3.989874 11 12 13 14 15 11 C 0.000000 12 H 3.360819 0.000000 13 H 2.158326 2.451454 0.000000 14 H 1.079954 4.316742 2.599294 0.000000 15 S 3.015561 2.490379 3.468420 3.965445 0.000000 16 O 2.403983 3.671634 3.880074 3.182981 1.697488 17 O 3.459918 2.994477 3.436104 4.183122 1.456327 18 H 4.449964 4.991380 5.675074 5.150090 4.941368 19 H 4.792563 2.491802 4.471731 5.793047 3.992654 16 17 18 19 16 O 0.000000 17 O 2.611693 0.000000 18 H 4.308461 6.310130 0.000000 19 H 4.791669 5.053121 3.861619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586280 0.9800106 0.8654230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735346893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 0.000152 0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755728529E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065901 -0.000020474 0.000144873 2 6 0.000121026 -0.000035519 -0.000029844 3 6 0.000028167 0.000005616 -0.000028930 4 6 0.000015886 -0.000009350 -0.000040916 5 1 -0.000003330 0.000006113 -0.000004529 6 1 -0.000007424 0.000004474 0.000017474 7 6 -0.000001254 0.000035508 -0.000050888 8 6 -0.000000163 0.000017915 -0.000030370 9 1 -0.000006578 -0.000003275 -0.000000040 10 6 0.000004344 0.000004106 -0.000028683 11 6 -0.000026924 0.000023769 -0.000040947 12 1 0.000002549 -0.000000237 -0.000003638 13 1 0.000000585 0.000000589 -0.000002576 14 1 -0.000004043 0.000005032 -0.000006483 15 16 -0.000238396 -0.000028908 0.000089369 16 8 0.000015983 0.000100111 -0.000047591 17 8 0.000183649 -0.000085633 0.000052415 18 1 -0.000021718 -0.000018231 0.000017832 19 1 0.000003542 -0.000001606 -0.000006526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238396 RMS 0.000056030 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 = 0.000000048 at pt 41 Maximum DWI gradient std dev = 0.124152293 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29887 NET REACTION COORDINATE UP TO THIS POINT = 6.65002 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000719 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782411 -0.510465 -0.800001 2 6 0 1.612696 -0.375409 -0.159705 3 6 0 1.104501 0.915492 0.378385 4 6 0 1.728184 2.088731 0.192963 5 1 0 0.951314 -2.455906 -0.499403 6 1 0 3.140910 -1.451859 -1.191720 7 6 0 0.750236 -1.560514 0.090837 8 6 0 -0.142824 0.825461 1.165946 9 1 0 2.647485 2.196335 -0.362465 10 6 0 -0.520005 -0.368102 1.748352 11 6 0 -0.066020 -1.598567 1.202540 12 1 0 -0.564956 1.767894 1.520365 13 1 0 -1.263854 -0.387076 2.547755 14 1 0 -0.476210 -2.534150 1.571073 15 16 0 -1.350644 0.372536 -0.776946 16 8 0 -0.614533 -0.827368 -1.164382 17 8 0 -2.708269 0.490928 -0.349862 18 1 0 3.465489 0.308549 -0.976247 19 1 0 1.367950 3.023590 0.594501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340319 0.000000 3 C 2.497465 1.488028 0.000000 4 C 2.975432 2.491927 1.341586 0.000000 5 H 2.688497 2.209364 3.487163 4.662256 0.000000 6 H 1.080828 2.135238 3.495217 4.055728 2.506341 7 C 2.454777 1.486970 2.517696 3.779392 1.091120 8 C 3.769171 2.506250 1.477897 2.458296 3.838997 9 H 2.745252 2.779526 2.137806 1.079442 4.953695 10 C 4.173766 2.861669 2.482629 3.675543 3.402368 11 C 3.647972 2.483931 2.893068 4.223101 2.160234 12 H 4.666892 3.486911 2.194947 2.668974 4.921283 13 H 5.253091 3.950318 3.465827 4.541691 4.297930 14 H 4.509535 3.466884 3.977585 5.303732 2.516112 15 S 4.226390 3.117978 2.767188 3.655849 3.657339 16 O 3.431098 2.484792 2.893574 3.979239 2.355039 17 O 5.599374 4.411058 3.904845 4.746551 4.700930 18 H 1.080945 2.137144 2.788848 2.748515 3.767050 19 H 4.053995 3.490260 2.135459 1.079333 5.603132 6 7 8 9 10 6 H 0.000000 7 C 2.715157 0.000000 8 C 4.639794 2.765193 0.000000 9 H 3.773652 4.233078 3.464269 0.000000 10 C 4.818802 2.404727 1.380600 4.589649 0.000000 11 C 4.004798 1.379712 2.425521 4.920735 1.420583 12 H 5.608534 3.853774 1.091782 3.748118 2.148599 13 H 5.875320 3.386734 2.153219 5.517424 1.092116 14 H 4.678455 2.154817 3.400333 5.989451 2.173732 15 S 4.865646 2.983861 2.332123 4.413963 2.759644 16 O 3.807110 1.993909 2.895649 4.519581 2.950234 17 O 6.220614 4.045230 2.998515 5.620736 3.151022 18 H 1.803002 3.464774 4.228015 2.146997 4.874983 19 H 5.134551 4.652876 2.727775 1.799262 4.049608 11 12 13 14 15 11 C 0.000000 12 H 3.418042 0.000000 13 H 2.170742 2.487546 0.000000 14 H 1.085996 4.303258 2.486809 0.000000 15 S 3.074715 2.800351 3.411477 3.837532 0.000000 16 O 2.549105 3.734395 3.794132 3.227220 1.460046 17 O 3.709100 3.118041 3.354610 4.221750 1.428133 18 H 4.566811 4.960569 5.938785 5.486963 4.820680 19 H 4.877532 2.483973 4.730141 5.936589 4.037289 16 17 18 19 16 O 0.000000 17 O 2.604818 0.000000 18 H 4.239373 6.208133 0.000000 19 H 4.674803 4.890987 3.773376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525999 0.9380343 0.8570329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4258358395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= -0.008345 0.000050 -0.007841 Rot= 0.999999 -0.000733 -0.000756 -0.000747 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612917902737E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.50D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076629 0.000222375 -0.000190257 2 6 0.000303974 -0.000329951 0.000431471 3 6 0.000155436 -0.000156107 0.000251521 4 6 -0.000118474 -0.000100029 -0.000177398 5 1 0.000297404 -0.000126318 0.000243627 6 1 0.000029675 0.000016802 0.000031647 7 6 0.002897246 -0.001173808 0.002449862 8 6 0.001672768 0.000452847 0.002339914 9 1 -0.000044709 -0.000000418 -0.000072906 10 6 -0.000102688 0.000072785 0.000273195 11 6 0.000153931 -0.000288906 0.000260586 12 1 0.000124383 0.000026859 0.000152568 13 1 -0.000062200 -0.000025126 -0.000133688 14 1 -0.000105536 0.000077904 -0.000092027 15 16 -0.002361711 -0.000229152 -0.002267642 16 8 -0.002416151 0.001031469 -0.003253165 17 8 -0.000280366 0.000505289 -0.000138411 18 1 -0.000074583 0.000031867 -0.000117169 19 1 0.000008232 -0.000008379 0.000008272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253165 RMS 0.000973828 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 = 0.000006260 at pt 17 Maximum DWI gradient std dev = 0.045174918 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.30310 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782316 -0.508927 -0.801597 2 6 0 1.614421 -0.377140 -0.156598 3 6 0 1.105768 0.914233 0.380255 4 6 0 1.727517 2.088185 0.191571 5 1 0 0.970591 -2.462570 -0.482227 6 1 0 3.143411 -1.450613 -1.190211 7 6 0 0.768553 -1.568810 0.109664 8 6 0 -0.132031 0.826259 1.182732 9 1 0 2.644056 2.196349 -0.368540 10 6 0 -0.520311 -0.364780 1.749612 11 6 0 -0.063229 -1.601078 1.201819 12 1 0 -0.556302 1.769986 1.531064 13 1 0 -1.272568 -0.389419 2.540856 14 1 0 -0.487134 -2.532685 1.565835 15 16 0 -1.356000 0.371067 -0.783134 16 8 0 -0.627699 -0.820487 -1.180151 17 8 0 -2.709953 0.493573 -0.350452 18 1 0 3.460479 0.312199 -0.985559 19 1 0 1.368443 3.022958 0.594482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340660 0.000000 3 C 2.496592 1.488147 0.000000 4 C 2.973882 2.492356 1.341766 0.000000 5 H 2.683481 2.206711 3.487829 4.662222 0.000000 6 H 1.080826 2.135067 3.494402 4.054278 2.499289 7 C 2.451324 1.485418 2.520404 3.781525 1.090854 8 C 3.770107 2.508400 1.477788 2.456171 3.847631 9 H 2.743205 2.779912 2.137953 1.079568 4.951660 10 C 4.175739 2.861970 2.480957 3.673862 3.406556 11 C 3.647410 2.481498 2.892803 4.223510 2.155682 12 H 4.667025 3.488609 2.195257 2.666706 4.929430 13 H 5.256269 3.951091 3.467591 4.545126 4.297529 14 H 4.515489 3.468384 3.977962 5.305254 2.514844 15 S 4.230885 3.126621 2.776473 3.661505 3.678732 16 O 3.445079 2.504260 2.906721 3.986105 2.395426 17 O 5.601210 4.415420 3.907764 4.746337 4.722558 18 H 1.080738 2.137824 2.787930 2.746437 3.761945 19 H 4.052442 3.490744 2.135794 1.079385 5.604339 6 7 8 9 10 6 H 0.000000 7 C 2.709907 0.000000 8 C 4.641501 2.774686 0.000000 9 H 3.771583 4.233511 3.462694 0.000000 10 C 4.821250 2.408379 1.375023 4.589027 0.000000 11 C 4.003372 1.373210 2.428387 4.920963 1.427387 12 H 5.609410 3.863053 1.091770 3.746007 2.146226 13 H 5.877743 3.386419 2.150163 5.521841 1.092046 14 H 4.684819 2.150870 3.399320 5.992489 2.175934 15 S 4.871235 3.012298 2.360069 4.416332 2.766703 16 O 3.823405 2.042824 2.922444 4.523759 2.966937 17 O 6.224703 4.070029 3.017783 5.618290 3.153026 18 H 1.802754 3.461816 4.227514 2.144127 4.877105 19 H 5.133077 4.656098 2.724509 1.799411 4.047034 11 12 13 14 15 11 C 0.000000 12 H 3.422805 0.000000 13 H 2.173393 2.489126 0.000000 14 H 1.086322 4.303368 2.482169 0.000000 15 S 3.082312 2.819929 3.410896 3.834627 0.000000 16 O 2.569383 3.750512 3.800996 3.239108 1.451843 17 O 3.715138 3.131701 3.347449 4.215604 1.426678 18 H 4.567469 4.959140 5.943871 5.494236 4.821090 19 H 4.878550 2.480276 4.733670 5.937329 4.043876 16 17 18 19 16 O 0.000000 17 O 2.598257 0.000000 18 H 4.246650 6.205682 0.000000 19 H 4.680382 4.891217 3.771122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453996 0.9332830 0.8547398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0313892797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000029 -0.000018 0.000015 Rot= 1.000000 0.000031 0.000009 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534960227066E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063498 0.000391771 -0.000383782 2 6 0.000552125 -0.000471681 0.000812885 3 6 0.000331748 -0.000294908 0.000542985 4 6 -0.000171651 -0.000154074 -0.000348994 5 1 0.000452732 -0.000182660 0.000384426 6 1 0.000052709 0.000031345 0.000034915 7 6 0.004338573 -0.001795296 0.004086531 8 6 0.002616018 0.000399237 0.003766741 9 1 -0.000081074 0.000000267 -0.000127044 10 6 -0.000088091 0.000313791 0.000362185 11 6 0.000383290 -0.000432220 0.000221725 12 1 0.000202832 0.000041410 0.000249080 13 1 -0.000130907 -0.000039634 -0.000163162 14 1 -0.000176736 0.000072841 -0.000118359 15 16 -0.003676925 -0.000598557 -0.003842921 16 8 -0.003884148 0.001793917 -0.005112359 17 8 -0.000546575 0.000878034 -0.000170805 18 1 -0.000121803 0.000061386 -0.000195104 19 1 0.000011381 -0.000014967 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.005112359 RMS 0.001553575 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 = 0.000004739 at pt 14 Maximum DWI gradient std dev = 0.026201019 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.60619 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782274 -0.507195 -0.803473 2 6 0 1.616784 -0.378971 -0.152810 3 6 0 1.107493 0.912813 0.382815 4 6 0 1.726821 2.087570 0.189928 5 1 0 0.992078 -2.470043 -0.462721 6 1 0 3.146188 -1.449055 -1.189021 7 6 0 0.786456 -1.576507 0.128012 8 6 0 -0.121068 0.826949 1.199256 9 1 0 2.640108 2.196404 -0.375537 10 6 0 -0.520640 -0.362165 1.751064 11 6 0 -0.060821 -1.603308 1.201729 12 1 0 -0.546089 1.771794 1.543570 13 1 0 -1.280637 -0.391505 2.534626 14 1 0 -0.496877 -2.531433 1.561184 15 16 0 -1.361777 0.369844 -0.789561 16 8 0 -0.640336 -0.814349 -1.196460 17 8 0 -2.711975 0.496541 -0.350893 18 1 0 3.454884 0.316316 -0.995920 19 1 0 1.368896 3.022281 0.594128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340959 0.000000 3 C 2.495715 1.488280 0.000000 4 C 2.972143 2.492670 1.341949 0.000000 5 H 2.678373 2.204288 3.488835 4.662364 0.000000 6 H 1.080825 2.134922 3.493618 4.052632 2.492010 7 C 2.448342 1.484048 2.522837 3.783330 1.090712 8 C 3.770976 2.510469 1.477604 2.454100 3.856348 9 H 2.740947 2.780172 2.138133 1.079670 4.949680 10 C 4.178029 2.862446 2.479615 3.672796 3.410617 11 C 3.647668 2.479544 2.892481 4.223978 2.151795 12 H 4.666947 3.490202 2.195343 2.664241 4.938050 13 H 5.259613 3.951901 3.469107 4.548432 4.297633 14 H 4.521279 3.469644 3.978113 5.306634 2.513354 15 S 4.235865 3.136559 2.786858 3.667345 3.703028 16 O 3.458762 2.524549 2.920977 3.993325 2.438128 17 O 5.603488 4.420849 3.911514 4.746238 4.746908 18 H 1.080560 2.138426 2.786927 2.744044 3.756794 19 H 4.050695 3.491115 2.136081 1.079432 5.605760 6 7 8 9 10 6 H 0.000000 7 C 2.705394 0.000000 8 C 4.643170 2.783481 0.000000 9 H 3.769251 4.233728 3.461138 0.000000 10 C 4.824008 2.411934 1.370452 4.589012 0.000000 11 C 4.003047 1.368015 2.431005 4.921443 1.433053 12 H 5.610154 3.871769 1.091754 3.743677 2.144173 13 H 5.880539 3.386576 2.147660 5.526171 1.091983 14 H 4.691171 2.147745 3.398669 5.995332 2.177692 15 S 4.877470 3.040581 2.388241 4.418464 2.774549 16 O 3.839358 2.090657 2.950077 4.527678 2.984409 17 O 6.229436 4.094618 3.037256 5.615597 3.155558 18 H 1.802530 3.459264 4.226935 2.140904 4.879655 19 H 5.131398 4.658901 2.721334 1.799529 4.045160 11 12 13 14 15 11 C 0.000000 12 H 3.426902 0.000000 13 H 2.175554 2.490304 0.000000 14 H 1.086631 4.303544 2.478136 0.000000 15 S 3.090478 2.841532 3.411225 3.832944 0.000000 16 O 2.590291 3.768923 3.809172 3.251700 1.445116 17 O 3.721373 3.147430 3.341193 4.210857 1.425312 18 H 4.568894 4.957338 5.949027 5.501351 4.821376 19 H 4.879482 2.476353 4.737034 5.938017 4.050505 16 17 18 19 16 O 0.000000 17 O 2.593281 0.000000 18 H 4.253168 6.203119 0.000000 19 H 4.686465 4.891414 3.768534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378936 0.9282432 0.8522900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6153175728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430641335981E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039922 0.000528300 -0.000551418 2 6 0.000835250 -0.000564089 0.001172249 3 6 0.000549853 -0.000403928 0.000858954 4 6 -0.000206888 -0.000199486 -0.000503441 5 1 0.000567316 -0.000213636 0.000506086 6 1 0.000069332 0.000045551 0.000028205 7 6 0.004967016 -0.001980991 0.004834607 8 6 0.003121856 0.000331938 0.004451393 9 1 -0.000110337 0.000000597 -0.000173589 10 6 -0.000102027 0.000308597 0.000460410 11 6 0.000433042 -0.000464959 0.000314845 12 1 0.000275263 0.000042115 0.000335681 13 1 -0.000151509 -0.000041698 -0.000161921 14 1 -0.000186932 0.000064548 -0.000117474 15 16 -0.004607307 -0.000636606 -0.004798919 16 8 -0.004468109 0.001937485 -0.006253007 17 8 -0.000799443 0.001179140 -0.000135701 18 1 -0.000157906 0.000085704 -0.000255574 19 1 0.000011451 -0.000018583 -0.000011387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253007 RMS 0.001861750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003329 at pt 67 Maximum DWI gradient std dev = 0.014762991 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90932 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782294 -0.505242 -0.805669 2 6 0 1.619866 -0.380883 -0.148259 3 6 0 1.109777 0.911215 0.386183 4 6 0 1.726088 2.086882 0.187973 5 1 0 1.015468 -2.478096 -0.441003 6 1 0 3.149182 -1.447102 -1.188381 7 6 0 0.803760 -1.583498 0.145852 8 6 0 -0.110009 0.827423 1.215462 9 1 0 2.635610 2.196460 -0.383540 10 6 0 -0.521009 -0.360235 1.752718 11 6 0 -0.058775 -1.605265 1.202241 12 1 0 -0.534274 1.773246 1.557925 13 1 0 -1.287970 -0.393332 2.529220 14 1 0 -0.505245 -2.530454 1.557264 15 16 0 -1.367961 0.368818 -0.796242 16 8 0 -0.652401 -0.808950 -1.213274 17 8 0 -2.714341 0.499881 -0.351165 18 1 0 3.448696 0.320931 -1.007308 19 1 0 1.369235 3.021595 0.593225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341228 0.000000 3 C 2.494830 1.488400 0.000000 4 C 2.970186 2.492830 1.342133 0.000000 5 H 2.673351 2.202112 3.490066 4.662576 0.000000 6 H 1.080822 2.134827 3.492863 4.050753 2.484805 7 C 2.445941 1.482840 2.524876 3.784727 1.090653 8 C 3.771788 2.512410 1.477363 2.452187 3.864845 9 H 2.738413 2.780250 2.138340 1.079753 4.947690 10 C 4.180692 2.863125 2.478601 3.672363 3.414456 11 C 3.648757 2.478063 2.892081 4.224503 2.148507 12 H 4.666660 3.491655 2.195218 2.661648 4.946849 13 H 5.263180 3.952791 3.470394 4.551641 4.298173 14 H 4.526903 3.470672 3.978041 5.307881 2.511649 15 S 4.241307 3.147863 2.798483 3.673358 3.729859 16 O 3.472105 2.545721 2.936410 4.000818 2.482788 17 O 5.606233 4.427445 3.916217 4.746225 4.773667 18 H 1.080422 2.138955 2.785820 2.741288 3.751779 19 H 4.048731 3.491342 2.136326 1.079472 5.607261 6 7 8 9 10 6 H 0.000000 7 C 2.701812 0.000000 8 C 4.644810 2.791340 0.000000 9 H 3.766573 4.233677 3.459696 0.000000 10 C 4.827178 2.415244 1.366783 4.589612 0.000000 11 C 4.003883 1.363964 2.433263 4.922146 1.437632 12 H 5.610766 3.879693 1.091725 3.741198 2.142396 13 H 5.883818 3.387074 2.145645 5.530432 1.091915 14 H 4.697558 2.145298 3.398291 5.997951 2.179060 15 S 4.884252 3.068461 2.416550 4.420314 2.783172 16 O 3.854853 2.137184 2.978366 4.531221 3.002619 17 O 6.234788 4.118802 3.056820 5.612612 3.158613 18 H 1.802342 3.457212 4.226301 2.137242 4.882651 19 H 5.129482 4.661200 2.718406 1.799618 4.044035 11 12 13 14 15 11 C 0.000000 12 H 3.430298 0.000000 13 H 2.177286 2.491090 0.000000 14 H 1.086900 4.303798 2.474803 0.000000 15 S 3.099178 2.865232 3.412619 3.832630 0.000000 16 O 2.611747 3.789622 3.818763 3.265136 1.439819 17 O 3.727833 3.165245 3.336013 4.207748 1.424083 18 H 4.571071 4.955168 5.954259 5.508273 4.821516 19 H 4.880363 2.472321 4.740310 5.938711 4.057103 16 17 18 19 16 O 0.000000 17 O 2.589956 0.000000 18 H 4.258878 6.200449 0.000000 19 H 4.692923 4.891473 3.765561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301329 0.9229254 0.8496998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1794578094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313866428291E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020020 0.000624457 -0.000681547 2 6 0.001089792 -0.000605447 0.001460405 3 6 0.000759376 -0.000478136 0.001146724 4 6 -0.000229377 -0.000233349 -0.000627339 5 1 0.000628698 -0.000219498 0.000587996 6 1 0.000077073 0.000058415 0.000012076 7 6 0.005052538 -0.001919678 0.005061776 8 6 0.003309241 0.000212894 0.004654751 9 1 -0.000131579 -0.000000763 -0.000206061 10 6 -0.000107544 0.000233458 0.000524844 11 6 0.000428007 -0.000443539 0.000412749 12 1 0.000325576 0.000034509 0.000394566 13 1 -0.000150312 -0.000038430 -0.000144763 14 1 -0.000170035 0.000051340 -0.000102412 15 16 -0.005138569 -0.000617943 -0.005312913 16 8 -0.004571518 0.001866684 -0.006780256 17 8 -0.000976660 0.001394458 -0.000080737 18 1 -0.000182793 0.000099977 -0.000291392 19 1 0.000008106 -0.000019409 -0.000028469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780256 RMS 0.001987524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002198 at pt 45 Maximum DWI gradient std dev = 0.010089243 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21246 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782353 -0.503099 -0.808173 2 6 0 1.623639 -0.382846 -0.142980 3 6 0 1.112631 0.909454 0.390352 4 6 0 1.725306 2.086127 0.185721 5 1 0 1.040172 -2.486418 -0.417525 6 1 0 3.152235 -1.444751 -1.188484 7 6 0 0.820397 -1.589791 0.163232 8 6 0 -0.098943 0.827605 1.231293 9 1 0 2.630631 2.196466 -0.392401 10 6 0 -0.521392 -0.358881 1.754537 11 6 0 -0.056991 -1.606994 1.203255 12 1 0 -0.521161 1.774302 1.573765 13 1 0 -1.294618 -0.394936 2.524571 14 1 0 -0.512303 -2.529756 1.554061 15 16 0 -1.374489 0.367902 -0.803162 16 8 0 -0.663964 -0.804103 -1.230430 17 8 0 -2.716980 0.503577 -0.351292 18 1 0 3.442005 0.325937 -1.019466 19 1 0 1.369376 3.020938 0.591640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.493940 1.488493 0.000000 4 C 2.968040 2.492831 1.342313 0.000000 5 H 2.668586 2.200187 3.491398 4.662776 0.000000 6 H 1.080814 2.134790 3.492133 4.048662 2.477954 7 C 2.444136 1.481783 2.526502 3.785729 1.090651 8 C 3.772541 2.514182 1.477090 2.450507 3.872846 9 H 2.735605 2.780125 2.138557 1.079821 4.945664 10 C 4.183660 2.863966 2.477843 3.672452 3.418004 11 C 3.650521 2.476975 2.891598 4.225057 2.145713 12 H 4.666196 3.492945 2.194927 2.659044 4.955474 13 H 5.266932 3.953758 3.471480 4.554760 4.299008 14 H 4.532356 3.471515 3.977788 5.309014 2.509823 15 S 4.247117 3.160416 2.811320 3.679526 3.758516 16 O 3.485112 2.567710 2.952881 4.008432 2.528849 17 O 5.609349 4.435100 3.921823 4.746236 4.802150 18 H 1.080317 2.139405 2.784612 2.738211 3.747062 19 H 4.046581 3.491427 2.136539 1.079504 5.608721 6 7 8 9 10 6 H 0.000000 7 C 2.699193 0.000000 8 C 4.646406 2.798169 0.000000 9 H 3.763547 4.233370 3.458430 0.000000 10 C 4.830737 2.418221 1.363817 4.590685 0.000000 11 C 4.005730 1.360792 2.435122 4.922981 1.441307 12 H 5.611253 3.886709 1.091691 3.738693 2.140829 13 H 5.887563 3.387756 2.144018 5.534588 1.091847 14 H 4.704001 2.143369 3.398076 6.000327 2.180131 15 S 4.891361 3.095804 2.444862 4.421917 2.792456 16 O 3.869828 2.182414 3.006959 4.534321 3.021354 17 O 6.240558 4.142459 3.076311 5.609323 3.162113 18 H 1.802185 3.455664 4.225625 2.133171 4.885958 19 H 5.127359 4.663018 2.715847 1.799682 4.043577 11 12 13 14 15 11 C 0.000000 12 H 3.433059 0.000000 13 H 2.178688 2.491558 0.000000 14 H 1.087135 4.304112 2.472118 0.000000 15 S 3.108331 2.890659 3.414982 3.833573 0.000000 16 O 2.633605 3.812096 3.829514 3.279371 1.435618 17 O 3.734524 3.184683 3.331820 4.206196 1.422982 18 H 4.573804 4.952705 5.959484 5.514941 4.821531 19 H 4.881224 2.468360 4.743551 5.939459 4.063603 16 17 18 19 16 O 0.000000 17 O 2.588008 0.000000 18 H 4.263858 6.197670 0.000000 19 H 4.699506 4.891271 3.762245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222315 0.9173907 0.8470050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7305475335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193501770116E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011529 0.000678827 -0.000769790 2 6 0.001290181 -0.000610745 0.001665330 3 6 0.000936296 -0.000519296 0.001376921 4 6 -0.000244995 -0.000255836 -0.000714068 5 1 0.000645443 -0.000206814 0.000631192 6 1 0.000076475 0.000068195 -0.000009256 7 6 0.004847489 -0.001743970 0.004989370 8 6 0.003294197 0.000082161 0.004570708 9 1 -0.000144651 -0.000003513 -0.000223942 10 6 -0.000102085 0.000139825 0.000559486 11 6 0.000407897 -0.000402447 0.000495627 12 1 0.000353054 0.000022377 0.000424881 13 1 -0.000138839 -0.000033514 -0.000123398 14 1 -0.000142531 0.000038028 -0.000082867 15 16 -0.005373789 -0.000595741 -0.005518059 16 8 -0.004424011 0.001722992 -0.006890878 17 8 -0.001073819 0.001532018 -0.000028319 18 1 -0.000196662 0.000105721 -0.000305622 19 1 0.000001879 -0.000018268 -0.000047315 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890878 RMS 0.002001336 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= -0.0004012499 Current lowest Hessian eigenvalue = 0.0000626135 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007781153 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.51563 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782420 -0.500811 -0.810951 2 6 0 1.628052 -0.384835 -0.137034 3 6 0 1.116038 0.907558 0.395271 4 6 0 1.724466 2.085314 0.183205 5 1 0 1.065630 -2.494734 -0.392772 6 1 0 3.155183 -1.442040 -1.189453 7 6 0 0.836384 -1.595439 0.180209 8 6 0 -0.087939 0.827470 1.246721 9 1 0 2.625260 2.196383 -0.401918 10 6 0 -0.521757 -0.358000 1.756488 11 6 0 -0.055363 -1.608548 1.204696 12 1 0 -0.507094 1.774946 1.590681 13 1 0 -1.300668 -0.396363 2.520561 14 1 0 -0.518175 -2.529325 1.551513 15 16 0 -1.381307 0.367033 -0.810295 16 8 0 -0.675113 -0.799650 -1.247806 17 8 0 -2.719817 0.507599 -0.351300 18 1 0 3.434921 0.331202 -1.032120 19 1 0 1.369233 3.020343 0.589295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341708 0.000000 3 C 2.493051 1.488552 0.000000 4 C 2.965746 2.492686 1.342485 0.000000 5 H 2.664201 2.198498 3.492727 4.662902 0.000000 6 H 1.080801 2.134807 3.491429 4.046402 2.471658 7 C 2.442880 1.480859 2.527736 3.786376 1.090684 8 C 3.773235 2.515767 1.476801 2.449092 3.880167 9 H 2.732555 2.779797 2.138769 1.079877 4.943592 10 C 4.186850 2.864930 2.477281 3.672945 3.421220 11 C 3.652797 2.476206 2.891044 4.225618 2.143328 12 H 4.665598 3.494066 2.194521 2.656535 4.963639 13 H 5.270814 3.954787 3.472396 4.557783 4.300004 14 H 4.537624 3.472221 3.977400 5.310047 2.507964 15 S 4.253208 3.174087 2.825295 3.685832 3.788343 16 O 3.497810 2.590454 2.970266 4.016066 2.575768 17 O 5.612733 4.443682 3.928246 4.746212 4.831701 18 H 1.080241 2.139782 2.783317 2.734882 3.742756 19 H 4.044293 3.491386 2.136729 1.079527 5.610053 6 7 8 9 10 6 H 0.000000 7 C 2.697468 0.000000 8 C 4.647952 2.803981 0.000000 9 H 3.760206 4.232831 3.457366 0.000000 10 C 4.834625 2.420838 1.361396 4.592092 0.000000 11 C 4.008401 1.358293 2.436598 4.923865 1.444253 12 H 5.611632 3.892796 1.091655 3.736268 2.139432 13 H 5.891711 3.388514 2.142696 5.538603 1.091779 14 H 4.710483 2.141833 3.397951 6.002449 2.180981 15 S 4.898597 3.122587 2.473079 4.423333 2.802298 16 O 3.884229 2.226461 3.035615 4.536981 3.040453 17 O 6.246536 4.165553 3.095605 5.605747 3.165991 18 H 1.802054 3.454575 4.224919 2.128756 4.889442 19 H 5.125078 4.664410 2.713715 1.799727 4.043684 11 12 13 14 15 11 C 0.000000 12 H 3.435269 0.000000 13 H 2.179834 2.491790 0.000000 14 H 1.087340 4.304464 2.469996 0.000000 15 S 3.117890 2.917388 3.418169 3.835626 0.000000 16 O 2.655781 3.835854 3.841165 3.294328 1.432227 17 O 3.741459 3.205245 3.328471 4.206047 1.421985 18 H 4.576906 4.950047 5.964621 5.521300 4.821468 19 H 4.882092 2.464628 4.746792 5.940285 4.069936 16 17 18 19 16 O 0.000000 17 O 2.587168 0.000000 18 H 4.268223 6.194791 0.000000 19 H 4.706021 4.890698 3.758661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142711 0.9116943 0.8442323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2738894299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748417891032E-03 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015322 0.000694307 -0.000816559 2 6 0.001428895 -0.000592197 0.001789503 3 6 0.001068821 -0.000531673 0.001537212 4 6 -0.000256783 -0.000268093 -0.000761566 5 1 0.000630062 -0.000183434 0.000642144 6 1 0.000069456 0.000073981 -0.000031321 7 6 0.004510897 -0.001533230 0.004760867 8 6 0.003158840 -0.000036860 0.004330181 9 1 -0.000150476 -0.000006960 -0.000228896 10 6 -0.000084266 0.000055139 0.000570203 11 6 0.000395325 -0.000359753 0.000556399 12 1 0.000360752 0.000009095 0.000431222 13 1 -0.000123770 -0.000028687 -0.000103498 14 1 -0.000113504 0.000026500 -0.000063838 15 16 -0.005401017 -0.000580190 -0.005514863 16 8 -0.004165897 0.001570221 -0.006741460 17 8 -0.001104543 0.001603365 0.000012519 18 1 -0.000201275 0.000104610 -0.000303261 19 1 -0.000006194 -0.000016142 -0.000064988 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741460 RMS 0.001949777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006321160 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81880 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782465 -0.498438 -0.813951 2 6 0 1.633034 -0.386828 -0.130499 3 6 0 1.119954 0.905559 0.400862 4 6 0 1.723557 2.084455 0.180480 5 1 0 1.091384 -2.502840 -0.367179 6 1 0 3.157879 -1.439046 -1.191324 7 6 0 0.851786 -1.600521 0.196843 8 6 0 -0.077049 0.827026 1.261733 9 1 0 2.619593 2.196189 -0.411869 10 6 0 -0.522061 -0.357502 1.758544 11 6 0 -0.053783 -1.609974 1.206504 12 1 0 -0.492409 1.775187 1.608286 13 1 0 -1.306204 -0.397656 2.517057 14 1 0 -0.522999 -2.529133 1.549546 15 16 0 -1.388371 0.366177 -0.817616 16 8 0 -0.685944 -0.795467 -1.265323 17 8 0 -2.722788 0.511910 -0.351215 18 1 0 3.427553 0.336590 -1.045026 19 1 0 1.368736 3.019825 0.586183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341922 0.000000 3 C 2.492172 1.488577 0.000000 4 C 2.963362 2.492417 1.342647 0.000000 5 H 2.660260 2.197023 3.493979 4.662923 0.000000 6 H 1.080782 2.134868 3.490755 4.044031 2.466024 7 C 2.442091 1.480051 2.528631 3.786727 1.090738 8 C 3.773876 2.517168 1.476510 2.447942 3.886721 9 H 2.729325 2.779288 2.138965 1.079926 4.941487 10 C 4.190166 2.865970 2.476861 3.673723 3.424088 11 C 3.655414 2.475685 2.890437 4.226165 2.141284 12 H 4.664912 3.495024 2.194046 2.654201 4.971155 13 H 5.274750 3.955856 3.473168 4.560693 4.301052 14 H 4.542679 3.472823 3.976919 5.310984 2.506144 15 S 4.259512 3.188736 2.840303 3.692259 3.818814 16 O 3.510245 2.613899 2.988466 4.023678 2.623105 17 O 5.616292 4.453048 3.935385 4.746113 4.861778 18 H 1.080188 2.140091 2.781966 2.731391 3.738920 19 H 4.041928 3.491243 2.136904 1.079542 5.611208 6 7 8 9 10 6 H 0.000000 7 C 2.696506 0.000000 8 C 4.649444 2.808862 0.000000 9 H 3.756625 4.232100 3.456505 0.000000 10 C 4.838742 2.423110 1.359398 4.593694 0.000000 11 C 4.011679 1.356304 2.437737 4.924728 1.446623 12 H 5.611926 3.898004 1.091619 3.734009 2.138181 13 H 5.896153 3.389277 2.141613 5.542429 1.091712 14 H 4.716940 2.140598 3.397869 6.004307 2.181666 15 S 4.905801 3.148862 2.501128 4.424630 2.812615 16 O 3.898031 2.269506 3.064188 4.539268 3.059811 17 O 6.252541 4.188116 3.114617 5.601920 3.170199 18 H 1.801946 3.453869 4.224204 2.124099 4.892977 19 H 5.122704 4.665450 2.712016 1.799758 4.044240 11 12 13 14 15 11 C 0.000000 12 H 3.437025 0.000000 13 H 2.180785 2.491862 0.000000 14 H 1.087518 4.304830 2.468336 0.000000 15 S 3.127836 2.945006 3.422022 3.838639 0.000000 16 O 2.678241 3.860485 3.853488 3.309930 1.429427 17 O 3.748663 3.226470 3.325809 4.207127 1.421069 18 H 4.580196 4.947295 5.969591 5.527299 4.821381 19 H 4.882970 2.461235 4.750027 5.941184 4.076045 16 17 18 19 16 O 0.000000 17 O 2.587192 0.000000 18 H 4.272112 6.191834 0.000000 19 H 4.712349 4.889675 3.754907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063054 0.9058829 0.8413984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8132871355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391037841212E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028137 0.000676610 -0.000825656 2 6 0.001509265 -0.000559184 0.001843574 3 6 0.001154402 -0.000521181 0.001628093 4 6 -0.000265586 -0.000271793 -0.000771732 5 1 0.000594848 -0.000156020 0.000629455 6 1 0.000058513 0.000075652 -0.000050464 7 6 0.004132620 -0.001327430 0.004459405 8 6 0.002957948 -0.000132426 0.004013118 9 1 -0.000150489 -0.000010320 -0.000223638 10 6 -0.000054555 -0.000011845 0.000563601 11 6 0.000398324 -0.000322055 0.000597415 12 1 0.000353480 -0.000003173 0.000420086 13 1 -0.000108099 -0.000024600 -0.000087001 14 1 -0.000086635 0.000017329 -0.000047145 15 16 -0.005289753 -0.000563704 -0.005375410 16 8 -0.003874073 0.001428385 -0.006445307 17 8 -0.001088316 0.001621160 0.000040462 18 1 -0.000198867 0.000098496 -0.000289701 19 1 -0.000014891 -0.000013902 -0.000079156 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445307 RMS 0.001861865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505865 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.12200 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782465 -0.496047 -0.817112 2 6 0 1.638511 -0.388810 -0.123461 3 6 0 1.124321 0.903493 0.407026 4 6 0 1.722575 2.083562 0.177615 5 1 0 1.117104 -2.510608 -0.341100 6 1 0 3.160221 -1.435871 -1.194036 7 6 0 0.866694 -1.605123 0.213191 8 6 0 -0.066313 0.826305 1.276324 9 1 0 2.613719 2.195883 -0.422035 10 6 0 -0.522258 -0.357310 1.760684 11 6 0 -0.052145 -1.611311 1.208643 12 1 0 -0.477396 1.775050 1.626254 13 1 0 -1.311291 -0.398857 2.513937 14 1 0 -0.526883 -2.529150 1.548099 15 16 0 -1.395644 0.365322 -0.825099 16 8 0 -0.696562 -0.791466 -1.282944 17 8 0 -2.725848 0.516468 -0.351061 18 1 0 3.419998 0.341965 -1.057985 19 1 0 1.367836 3.019385 0.582369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342119 0.000000 3 C 2.491319 1.488574 0.000000 4 C 2.960951 2.492054 1.342796 0.000000 5 H 2.656779 2.195737 3.495115 4.662838 0.000000 6 H 1.080759 2.134963 3.490116 4.041616 2.461075 7 C 2.441670 1.479343 2.529248 3.786845 1.090801 8 C 3.774471 2.518398 1.476227 2.447034 3.892496 9 H 2.725995 2.778635 2.139141 1.079970 4.939379 10 C 4.193505 2.867040 2.476538 3.674675 3.426616 11 C 3.658211 2.475344 2.889792 4.226669 2.139527 12 H 4.664184 3.495833 2.193542 2.652094 4.977929 13 H 5.278652 3.956931 3.473815 4.563457 4.302072 14 H 4.547473 3.473341 3.976374 5.311816 2.504417 15 S 4.265984 3.204233 2.856218 3.698793 3.849563 16 O 3.522485 2.638010 3.007406 4.031282 2.670562 17 O 5.619956 4.463066 3.943130 4.745918 4.891990 18 H 1.080154 2.140342 2.780595 2.727841 3.735562 19 H 4.039552 3.491024 2.137064 1.079551 5.612173 6 7 8 9 10 6 H 0.000000 7 C 2.696145 0.000000 8 C 4.650875 2.812934 0.000000 9 H 3.752903 4.231224 3.455827 0.000000 10 C 4.842966 2.425070 1.357732 4.595369 0.000000 11 C 4.015338 1.354706 2.438597 4.925512 1.448543 12 H 5.612157 3.902422 1.091584 3.731967 2.137064 13 H 5.900752 3.390004 2.140719 5.546018 1.091644 14 H 4.723272 2.139594 3.397802 6.005892 2.182223 15 S 4.912872 3.174724 2.528954 4.425879 2.823345 16 O 3.911257 2.311758 3.092612 4.541297 3.079374 17 O 6.258437 4.210212 3.133290 5.597897 3.174707 18 H 1.801858 3.453462 4.223500 2.119323 4.896455 19 H 5.120309 4.666209 2.710711 1.799780 4.045115 11 12 13 14 15 11 C 0.000000 12 H 3.438412 0.000000 13 H 2.181579 2.491833 0.000000 14 H 1.087673 4.305193 2.467040 0.000000 15 S 3.138180 2.973154 3.426405 3.842497 0.000000 16 O 2.701004 3.885674 3.866308 3.326130 1.427058 17 O 3.756169 3.247974 3.323703 4.209281 1.420211 18 H 4.583521 4.944548 5.974324 5.532887 4.821327 19 H 4.883842 2.458241 4.753215 5.942123 4.081891 16 17 18 19 16 O 0.000000 17 O 2.587875 0.000000 18 H 4.275668 6.188830 0.000000 19 H 4.718444 4.888162 3.751094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983660 0.8999922 0.8385115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3511384633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146732873111E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045017 0.000633111 -0.000802778 2 6 0.001539618 -0.000518313 0.001840765 3 6 0.001196463 -0.000494244 0.001657291 4 6 -0.000270818 -0.000268725 -0.000749130 5 1 0.000549403 -0.000128820 0.000601264 6 1 0.000046026 0.000073666 -0.000064421 7 6 0.003757858 -0.001143002 0.004130775 8 6 0.002725941 -0.000201824 0.003665643 9 1 -0.000146168 -0.000013005 -0.000211036 10 6 -0.000014775 -0.000060745 0.000545833 11 6 0.000417363 -0.000290605 0.000623811 12 1 0.000335992 -0.000013338 0.000397503 13 1 -0.000092872 -0.000021308 -0.000073849 14 1 -0.000062805 0.000010348 -0.000032836 15 16 -0.005090390 -0.000538302 -0.005150899 16 8 -0.003588265 0.001300916 -0.006077407 17 8 -0.001042872 0.001597283 0.000057459 18 1 -0.000191576 0.000089036 -0.000269511 19 1 -0.000023107 -0.000012128 -0.000088478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077407 RMS 0.001755224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.42520 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782412 -0.493703 -0.820360 2 6 0 1.644406 -0.390766 -0.116007 3 6 0 1.129069 0.901391 0.413653 4 6 0 1.721519 2.082645 0.174691 5 1 0 1.142577 -2.517973 -0.314795 6 1 0 3.162153 -1.432627 -1.197457 7 6 0 0.881200 -1.609328 0.229296 8 6 0 -0.055762 0.825347 1.290490 9 1 0 2.607723 2.195481 -0.432211 10 6 0 -0.522296 -0.357365 1.762896 11 6 0 -0.050348 -1.612591 1.211094 12 1 0 -0.462296 1.774567 1.644315 13 1 0 -1.315957 -0.399998 2.511112 14 1 0 -0.529890 -2.529345 1.547146 15 16 0 -1.403096 0.364473 -0.832723 16 8 0 -0.707074 -0.787588 -1.300666 17 8 0 -2.728962 0.521228 -0.350855 18 1 0 3.412342 0.347209 -1.070849 19 1 0 1.366517 3.019006 0.577975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342299 0.000000 3 C 2.490505 1.488550 0.000000 4 C 2.958579 2.491629 1.342930 0.000000 5 H 2.653738 2.194621 3.496122 4.662666 0.000000 6 H 1.080734 2.135080 3.489520 4.039228 2.456778 7 C 2.441517 1.478720 2.529651 3.786791 1.090866 8 C 3.775025 2.519472 1.475958 2.446331 3.897531 9 H 2.722661 2.777883 2.139292 1.080010 4.937316 10 C 4.196772 2.868099 2.476274 3.675697 3.428823 11 C 3.661044 2.475125 2.889125 4.227105 2.138018 12 H 4.663454 3.496512 2.193036 2.650236 4.983937 13 H 5.282435 3.957979 3.474349 4.566031 4.303018 14 H 4.551952 3.473782 3.975789 5.312525 2.502818 15 S 4.272598 3.220456 2.872907 3.705431 3.880360 16 O 3.534625 2.662770 3.027038 4.038933 2.717974 17 O 5.623679 4.473616 3.951380 4.745630 4.922079 18 H 1.080134 2.140543 2.779244 2.724334 3.732656 19 H 4.037230 3.490756 2.137213 1.079554 5.612961 6 7 8 9 10 6 H 0.000000 7 C 2.696219 0.000000 8 C 4.652237 2.816322 0.000000 9 H 3.749155 4.230253 3.455303 0.000000 10 C 4.847169 2.426754 1.356330 4.597014 0.000000 11 C 4.019162 1.353409 2.439237 4.926175 1.450108 12 H 5.612343 3.906149 1.091550 3.730167 2.136071 13 H 5.905361 3.390673 2.139972 5.549318 1.091579 14 H 4.729357 2.138769 3.397739 6.007200 2.182682 15 S 4.919766 3.200278 2.556512 4.427151 2.834449 16 O 3.923984 2.353434 3.120874 4.543214 3.099136 17 O 6.264146 4.231916 3.151587 5.593742 3.179504 18 H 1.801788 3.453273 4.222829 2.114564 4.899787 19 H 5.117960 4.666753 2.709741 1.799795 4.046176 11 12 13 14 15 11 C 0.000000 12 H 3.439509 0.000000 13 H 2.182247 2.491748 0.000000 14 H 1.087809 4.305540 2.466020 0.000000 15 S 3.148952 3.001531 3.431217 3.847135 0.000000 16 O 2.724124 3.911197 3.879512 3.342924 1.425012 17 O 3.764020 3.269455 3.322062 4.212401 1.419398 18 H 4.586752 4.941891 5.978761 5.538018 4.821353 19 H 4.884674 2.455660 4.756288 5.943051 4.087466 16 17 18 19 16 O 0.000000 17 O 2.589049 0.000000 18 H 4.279039 6.185814 0.000000 19 H 4.724324 4.886162 3.747336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904702 0.8940472 0.8355726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887285540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247295275238E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061012 0.000571683 -0.000754433 2 6 0.001529782 -0.000473983 0.001794020 3 6 0.001201432 -0.000456869 0.001635742 4 6 -0.000271201 -0.000260600 -0.000699857 5 1 0.000500215 -0.000104027 0.000564052 6 1 0.000033883 0.000068810 -0.000072336 7 6 0.003406284 -0.000983996 0.003799228 8 6 0.002483665 -0.000247255 0.003313206 9 1 -0.000138773 -0.000014718 -0.000193624 10 6 0.000032416 -0.000094465 0.000522345 11 6 0.000449482 -0.000264745 0.000640952 12 1 0.000312187 -0.000021064 0.000368116 13 1 -0.000078338 -0.000018750 -0.000063227 14 1 -0.000041817 0.000005111 -0.000020313 15 16 -0.004838387 -0.000500304 -0.004877422 16 8 -0.003327147 0.001186460 -0.005684186 17 8 -0.000981516 0.001542185 0.000066322 18 1 -0.000181140 0.000077600 -0.000246013 19 1 -0.000030014 -0.000011073 -0.000092572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684186 RMS 0.001640527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005107217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.72840 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782306 -0.491466 -0.823621 2 6 0 1.650647 -0.392686 -0.108225 3 6 0 1.134130 0.899282 0.420634 4 6 0 1.720400 2.081715 0.171792 5 1 0 1.167678 -2.524910 -0.288452 6 1 0 3.163672 -1.429427 -1.201401 7 6 0 0.895387 -1.613205 0.245195 8 6 0 -0.045422 0.824192 1.304221 9 1 0 2.601682 2.195010 -0.442215 10 6 0 -0.522121 -0.357620 1.765177 11 6 0 -0.048297 -1.613837 1.213858 12 1 0 -0.447305 1.773777 1.662248 13 1 0 -1.320203 -0.401104 2.508531 14 1 0 -0.532040 -2.529698 1.546694 15 16 0 -1.410705 0.363644 -0.840472 16 8 0 -0.717591 -0.783794 -1.318509 17 8 0 -2.732113 0.526146 -0.350610 18 1 0 3.404659 0.352219 -1.083507 19 1 0 1.364791 3.018666 0.573165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342461 0.000000 3 C 2.489746 1.488510 0.000000 4 C 2.956307 2.491172 1.343050 0.000000 5 H 2.651099 2.193654 3.497001 4.662437 0.000000 6 H 1.080708 2.135207 3.488972 4.036931 2.453069 7 C 2.441543 1.478171 2.529895 3.786617 1.090930 8 C 3.775542 2.520406 1.475706 2.445789 3.901884 9 H 2.719420 2.777082 2.139422 1.080045 4.935347 10 C 4.199884 2.869108 2.476038 3.676701 3.430737 11 C 3.663790 2.474980 2.888444 4.227446 2.136723 12 H 4.662752 3.497076 2.192552 2.648628 4.989199 13 H 5.286018 3.958969 3.474776 4.568370 4.303861 14 H 4.556060 3.474148 3.975178 5.313095 2.501365 15 S 4.279350 3.237297 2.890239 3.712177 3.911078 16 O 3.546780 2.688178 3.047332 4.046719 2.765274 17 O 5.627441 4.484594 3.960036 4.745268 4.951886 18 H 1.080124 2.140705 2.777952 2.720967 3.730156 19 H 4.035019 3.490462 2.137348 1.079553 5.613596 6 7 8 9 10 6 H 0.000000 7 C 2.696577 0.000000 8 C 4.653517 2.819142 0.000000 9 H 3.745496 4.229240 3.454900 0.000000 10 C 4.851228 2.428202 1.355139 4.598547 0.000000 11 C 4.022962 1.352349 2.439705 4.926691 1.451393 12 H 5.612500 3.909285 1.091515 3.728609 2.135192 13 H 5.909838 3.391271 2.139341 5.552287 1.091514 14 H 4.735072 2.138085 3.397672 6.008231 2.183061 15 S 4.926489 3.225626 2.583758 4.428516 2.845911 16 O 3.936338 2.394742 3.148990 4.545188 3.119126 17 O 6.269640 4.253300 3.169480 5.589532 3.184597 18 H 1.801732 3.453229 4.222210 2.109954 4.902904 19 H 5.115719 4.667133 2.709033 1.799806 4.047300 11 12 13 14 15 11 C 0.000000 12 H 3.440377 0.000000 13 H 2.182807 2.491637 0.000000 14 H 1.087929 4.305860 2.465207 0.000000 15 S 3.160199 3.029888 3.436401 3.852537 0.000000 16 O 2.747691 3.936894 3.893049 3.360357 1.423215 17 O 3.772261 3.290673 3.320839 4.216428 1.418623 18 H 4.589790 4.939395 5.982855 5.542654 4.821507 19 H 4.885426 2.453476 4.759166 5.943910 4.092785 16 17 18 19 16 O 0.000000 17 O 2.590573 0.000000 18 H 4.282370 6.182828 0.000000 19 H 4.730057 4.883712 3.743736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826261 0.8880632 0.8325772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4265359484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340554568476E-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072201 0.000499827 -0.000687194 2 6 0.001489256 -0.000429072 0.001714963 3 6 0.001176750 -0.000414119 0.001575067 4 6 -0.000265383 -0.000248945 -0.000630614 5 1 0.000451180 -0.000082440 0.000522408 6 1 0.000023362 0.000061987 -0.000074462 7 6 0.003084389 -0.000848903 0.003477019 8 6 0.002243258 -0.000272979 0.002969405 9 1 -0.000129237 -0.000015428 -0.000173420 10 6 0.000084049 -0.000116680 0.000497612 11 6 0.000490488 -0.000243504 0.000653316 12 1 0.000284918 -0.000026418 0.000335173 13 1 -0.000064514 -0.000016799 -0.000054215 14 1 -0.000023211 0.000001138 -0.000008910 15 16 -0.004558425 -0.000450014 -0.004580113 16 8 -0.003097510 0.001082992 -0.005292595 17 8 -0.000913250 0.001464797 0.000069733 18 1 -0.000168808 0.000065283 -0.000221359 19 1 -0.000035109 -0.000010722 -0.000091814 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292595 RMS 0.001524289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005225133 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.03161 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782166 -0.489388 -0.826816 2 6 0 1.657165 -0.394562 -0.100200 3 6 0 1.139435 0.897189 0.427861 4 6 0 1.719239 2.080778 0.169002 5 1 0 1.192336 -2.531419 -0.262206 6 1 0 3.164815 -1.426371 -1.205653 7 6 0 0.909325 -1.616811 0.260912 8 6 0 -0.035320 0.822879 1.317496 9 1 0 2.595674 2.194499 -0.451880 10 6 0 -0.521681 -0.358039 1.767534 11 6 0 -0.045906 -1.615069 1.216952 12 1 0 -0.432589 1.772719 1.679862 13 1 0 -1.324004 -0.402197 2.506178 14 1 0 -0.533319 -2.530194 1.546787 15 16 0 -1.418454 0.362857 -0.848334 16 8 0 -0.728219 -0.780058 -1.336509 17 8 0 -2.735289 0.531178 -0.350336 18 1 0 3.397017 0.356915 -1.095874 19 1 0 1.362698 3.018333 0.568120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342606 0.000000 3 C 2.489052 1.488461 0.000000 4 C 2.954187 2.490709 1.343154 0.000000 5 H 2.648817 2.192822 3.497762 4.662180 0.000000 6 H 1.080682 2.135337 3.488476 4.034782 2.449876 7 C 2.441673 1.477687 2.530023 3.786366 1.090988 8 C 3.776023 2.521216 1.475473 2.445368 3.905625 9 H 2.716360 2.776278 2.139531 1.080077 4.933522 10 C 4.202774 2.870041 2.475808 3.677615 3.432387 11 C 3.666352 2.474869 2.887757 4.227673 2.135614 12 H 4.662104 3.497542 2.192104 2.647256 4.993757 13 H 5.289337 3.959878 3.475102 4.570435 4.304591 14 H 4.559751 3.474437 3.974551 5.313509 2.500069 15 S 4.286257 3.254662 2.908089 3.719051 3.941650 16 O 3.559084 2.714245 3.068272 4.054750 2.812459 17 O 5.631243 4.495911 3.969010 4.744870 4.981315 18 H 1.080122 2.140834 2.776750 2.717822 3.728014 19 H 4.032970 3.490160 2.137468 1.079549 5.614108 6 7 8 9 10 6 H 0.000000 7 C 2.697093 0.000000 8 C 4.654704 2.821491 0.000000 9 H 3.742031 4.228230 3.454586 0.000000 10 C 4.855041 2.429444 1.354122 4.599908 0.000000 11 C 4.026580 1.351474 2.440043 4.927044 1.452456 12 H 5.612637 3.911913 1.091480 3.727278 2.134421 13 H 5.914061 3.391794 2.138803 5.554891 1.091452 14 H 4.740311 2.137515 3.397598 6.008993 2.183374 15 S 4.933090 3.250857 2.610651 4.430047 2.857737 16 O 3.948488 2.435869 3.176989 4.547398 3.139402 17 O 6.274933 4.274423 3.186940 5.585349 3.190007 18 H 1.801688 3.453270 4.221660 2.105610 4.905758 19 H 5.113638 4.667385 2.708512 1.799815 4.048378 11 12 13 14 15 11 C 0.000000 12 H 3.441063 0.000000 13 H 2.183277 2.491521 0.000000 14 H 1.088034 4.306148 2.464546 0.000000 15 S 3.171985 3.058008 3.441944 3.858733 0.000000 16 O 2.771815 3.962646 3.906914 3.378514 1.421617 17 O 3.780945 3.311428 3.320028 4.221344 1.417881 18 H 4.592560 4.937114 5.986574 5.546765 4.821834 19 H 4.886058 2.451648 4.761770 5.944647 4.097890 16 17 18 19 16 O 0.000000 17 O 2.592336 0.000000 18 H 4.285813 6.179917 0.000000 19 H 4.735750 4.880881 3.740384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748373 0.8820476 0.8295170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9644976339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426584550513E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076090 0.000424061 -0.000607252 2 6 0.001426418 -0.000385405 0.001613629 3 6 0.001129703 -0.000369911 0.001486292 4 6 -0.000252351 -0.000235037 -0.000548050 5 1 0.000404394 -0.000064139 0.000479279 6 1 0.000015150 0.000054050 -0.000071738 7 6 0.002792391 -0.000734255 0.003169884 8 6 0.002011512 -0.000283530 0.002641287 9 1 -0.000118219 -0.000015283 -0.000151935 10 6 0.000137251 -0.000130853 0.000474935 11 6 0.000536118 -0.000226048 0.000664137 12 1 0.000256137 -0.000029647 0.000300819 13 1 -0.000051416 -0.000015344 -0.000046080 14 1 -0.000006612 -0.000001974 0.000001851 15 16 -0.004267579 -0.000390216 -0.004276158 16 8 -0.002899516 0.000988889 -0.004916929 17 8 -0.000843696 0.001372608 0.000069887 18 1 -0.000155422 0.000052941 -0.000196799 19 1 -0.000038173 -0.000010906 -0.000087058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916929 RMS 0.001410509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.33482 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782021 -0.487510 -0.829869 2 6 0 1.663899 -0.396389 -0.092013 3 6 0 1.144917 0.895129 0.435233 4 6 0 1.718068 2.079838 0.166405 5 1 0 1.216507 -2.537510 -0.236165 6 1 0 3.165655 -1.423540 -1.209998 7 6 0 0.923066 -1.620190 0.276456 8 6 0 -0.025484 0.821438 1.330289 9 1 0 2.589785 2.193978 -0.461056 10 6 0 -0.520926 -0.358597 1.769989 11 6 0 -0.043093 -1.616304 1.220406 12 1 0 -0.418293 1.771430 1.696984 13 1 0 -1.327317 -0.403296 2.504067 14 1 0 -0.533684 -2.530827 1.547495 15 16 0 -1.426333 0.362134 -0.856303 16 8 0 -0.739064 -0.776365 -1.354706 17 8 0 -2.738486 0.536282 -0.350038 18 1 0 3.389485 0.361236 -1.107872 19 1 0 1.360300 3.017979 0.563027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342733 0.000000 3 C 2.488430 1.488405 0.000000 4 C 2.952260 2.490264 1.343244 0.000000 5 H 2.646850 2.192109 3.498416 4.661924 0.000000 6 H 1.080659 2.135462 3.488035 4.032822 2.447132 7 C 2.441851 1.477259 2.530071 3.786073 1.091039 8 C 3.776468 2.521916 1.475261 2.445030 3.908817 9 H 2.713551 2.775510 2.139622 1.080104 4.931881 10 C 4.205395 2.870878 2.475569 3.678389 3.433801 11 C 3.668661 2.474765 2.887069 4.227774 2.134670 12 H 4.661524 3.497924 2.191699 2.646096 4.997660 13 H 5.292342 3.960689 3.475331 4.572197 4.305205 14 H 4.562994 3.474650 3.973916 5.313759 2.498932 15 S 4.293348 3.272465 2.926342 3.726083 3.972041 16 O 3.571685 2.740987 3.089849 4.063149 2.859550 17 O 5.635103 4.507488 3.978221 4.744486 5.010303 18 H 1.080124 2.140937 2.775662 2.714961 3.726182 19 H 4.031118 3.489865 2.137572 1.079544 5.614521 6 7 8 9 10 6 H 0.000000 7 C 2.697670 0.000000 8 C 4.655786 2.823447 0.000000 9 H 3.738847 4.227263 3.454332 0.000000 10 C 4.858529 2.430508 1.353249 4.601057 0.000000 11 C 4.029899 1.350748 2.440280 4.927232 1.453338 12 H 5.612759 3.914106 1.091444 3.726153 2.133748 13 H 5.917937 3.392242 2.138340 5.557110 1.091391 14 H 4.744994 2.137036 3.397518 6.009503 2.183632 15 S 4.939644 3.276038 2.637143 4.431825 2.869952 16 O 3.960632 2.476975 3.204898 4.550032 3.160037 17 O 6.280073 4.295326 3.203934 5.581285 3.195762 18 H 1.801653 3.453351 4.221188 2.101627 4.908315 19 H 5.111753 4.667538 2.708114 1.799821 4.049326 11 12 13 14 15 11 C 0.000000 12 H 3.441605 0.000000 13 H 2.183668 2.491413 0.000000 14 H 1.088127 4.306400 2.463995 0.000000 15 S 3.184382 3.085698 3.447865 3.865784 0.000000 16 O 2.796619 3.988354 3.921142 3.397513 1.420185 17 O 3.790127 3.331543 3.319656 4.227167 1.417172 18 H 4.595012 4.935082 5.989894 5.550339 4.822384 19 H 4.886537 2.450130 4.764037 5.945217 4.102845 16 17 18 19 16 O 0.000000 17 O 2.594242 0.000000 18 H 4.289520 6.177134 0.000000 19 H 4.741528 4.877761 3.737349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671061 0.8760019 0.8263807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5022306133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505646147161E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071643 0.000349564 -0.000520077 2 6 0.001348278 -0.000344097 0.001498451 3 6 0.001066819 -0.000327035 0.001379159 4 6 -0.000231701 -0.000219894 -0.000458239 5 1 0.000360829 -0.000048894 0.000436415 6 1 0.000009465 0.000045743 -0.000065407 7 6 0.002527921 -0.000636378 0.002880059 8 6 0.001792066 -0.000282904 0.002332460 9 1 -0.000106164 -0.000014522 -0.000130281 10 6 0.000189480 -0.000139820 0.000456366 11 6 0.000582539 -0.000211733 0.000675306 12 1 0.000227130 -0.000031048 0.000266448 13 1 -0.000039109 -0.000014302 -0.000038344 14 1 0.000008208 -0.000004518 0.000012212 15 16 -0.003977485 -0.000324847 -0.003977032 16 8 -0.002729795 0.000903049 -0.004563510 17 8 -0.000776111 0.001271796 0.000068424 18 1 -0.000141513 0.000041227 -0.000173042 19 1 -0.000039215 -0.000011388 -0.000079367 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563510 RMS 0.001301613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630030 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.63803 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781912 -0.485861 -0.832706 2 6 0 1.670792 -0.398160 -0.083741 3 6 0 1.150516 0.893117 0.442655 4 6 0 1.716930 2.078898 0.164076 5 1 0 1.240156 -2.543198 -0.210428 6 1 0 3.166288 -1.420993 -1.214230 7 6 0 0.936640 -1.623373 0.291825 8 6 0 -0.015945 0.819897 1.342564 9 1 0 2.584106 2.193467 -0.469608 10 6 0 -0.519811 -0.359278 1.772570 11 6 0 -0.039789 -1.617557 1.224260 12 1 0 -0.404551 1.769950 1.713447 13 1 0 -1.330091 -0.404417 2.502239 14 1 0 -0.533080 -2.531596 1.548906 15 16 0 -1.434333 0.361495 -0.864377 16 8 0 -0.750221 -0.772705 -1.373141 17 8 0 -2.741703 0.541422 -0.349716 18 1 0 3.382133 0.365142 -1.119426 19 1 0 1.357682 3.017580 0.558058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342843 0.000000 3 C 2.487886 1.488346 0.000000 4 C 2.950551 2.489852 1.343320 0.000000 5 H 2.645161 2.191502 3.498972 4.661688 0.000000 6 H 1.080638 2.135580 3.487651 4.031080 2.444779 7 C 2.442035 1.476880 2.530062 3.785761 1.091080 8 C 3.776877 2.522516 1.475069 2.444744 3.911518 9 H 2.711044 2.774809 2.139700 1.080127 4.930453 10 C 4.207715 2.871610 2.475310 3.678990 3.435006 11 C 3.670673 2.474648 2.886384 4.227746 2.133869 12 H 4.661022 3.498233 2.191343 2.645124 5.000959 13 H 5.295003 3.961392 3.475470 4.573642 4.305707 14 H 4.565773 3.474786 3.973279 5.313846 2.497950 15 S 4.300667 3.290634 2.944894 3.733316 4.002222 16 O 3.584733 2.768418 3.112053 4.072040 2.906569 17 O 5.639052 4.519255 3.987594 4.744178 5.038797 18 H 1.080129 2.141019 2.774702 2.712423 3.724618 19 H 4.029485 3.489588 2.137657 1.079539 5.614858 6 7 8 9 10 6 H 0.000000 7 C 2.698238 0.000000 8 C 4.656757 2.825073 0.000000 9 H 3.736003 4.226369 3.454117 0.000000 10 C 4.861640 2.431418 1.352495 4.601975 0.000000 11 C 4.032840 1.350142 2.440440 4.927262 1.454074 12 H 5.612869 3.915922 1.091407 3.725207 2.133165 13 H 5.921401 3.392618 2.137937 5.558940 1.091333 14 H 4.749071 2.136633 3.397428 6.009781 2.183843 15 S 4.946249 3.301215 2.663183 4.433939 2.882595 16 O 3.972980 2.518183 3.232738 4.553272 3.181117 17 O 6.285126 4.316031 3.220422 5.577443 3.201900 18 H 1.801625 3.453441 4.220797 2.098067 4.910560 19 H 5.110087 4.667612 2.707786 1.799827 4.050085 11 12 13 14 15 11 C 0.000000 12 H 3.442028 0.000000 13 H 2.183991 2.491322 0.000000 14 H 1.088209 4.306610 2.463527 0.000000 15 S 3.197469 3.112775 3.454213 3.873780 0.000000 16 O 2.822229 4.013926 3.935791 3.417485 1.418895 17 O 3.799859 3.350851 3.319775 4.233937 1.416497 18 H 4.597120 4.933319 5.992807 5.553375 4.823216 19 H 4.886844 2.448871 4.765923 5.945596 4.107732 16 17 18 19 16 O 0.000000 17 O 2.596215 0.000000 18 H 4.293648 6.174536 0.000000 19 H 4.747530 4.874461 3.734673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594351 0.8699240 0.8231555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0392170649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578111237019E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059044 0.000280093 -0.000430335 2 6 0.001260446 -0.000305782 0.001376299 3 6 0.000993683 -0.000287277 0.001261838 4 6 -0.000203727 -0.000204260 -0.000366393 5 1 0.000320835 -0.000036380 0.000394784 6 1 0.000006182 0.000037641 -0.000056736 7 6 0.002287916 -0.000552080 0.002608000 8 6 0.001586774 -0.000274325 0.002044809 9 1 -0.000093421 -0.000013389 -0.000109248 10 6 0.000238651 -0.000145691 0.000442803 11 6 0.000626473 -0.000200020 0.000687483 12 1 0.000198747 -0.000030924 0.000232985 13 1 -0.000027701 -0.000013612 -0.000030758 14 1 0.000021353 -0.000006678 0.000022219 15 16 -0.003695891 -0.000257984 -0.003690122 16 8 -0.002583285 0.000824687 -0.004233809 17 8 -0.000712167 0.001167323 0.000066472 18 1 -0.000127422 0.000030610 -0.000150465 19 1 -0.000038403 -0.000011952 -0.000069825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233809 RMS 0.001199002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814131 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.94124 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781885 -0.484454 -0.835259 2 6 0 1.677790 -0.399873 -0.075454 3 6 0 1.156174 0.891160 0.450043 4 6 0 1.715879 2.077957 0.162082 5 1 0 1.263244 -2.548493 -0.185093 6 1 0 3.166823 -1.418768 -1.218168 7 6 0 0.950064 -1.626383 0.307002 8 6 0 -0.006738 0.818281 1.354279 9 1 0 2.578740 2.192976 -0.477414 10 6 0 -0.518296 -0.360071 1.775314 11 6 0 -0.035932 -1.618841 1.228559 12 1 0 -0.391491 1.768316 1.729091 13 1 0 -1.332272 -0.405577 2.500749 14 1 0 -0.531444 -2.532507 1.551116 15 16 0 -1.442451 0.360959 -0.872557 16 8 0 -0.761770 -0.769073 -1.391842 17 8 0 -2.744941 0.546561 -0.349370 18 1 0 3.375038 0.368612 -1.130455 19 1 0 1.354943 3.017114 0.553367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342938 0.000000 3 C 2.487419 1.488287 0.000000 4 C 2.949070 2.489482 1.343383 0.000000 5 H 2.643718 2.190990 3.499439 4.661486 0.000000 6 H 1.080619 2.135687 3.487320 4.029568 2.442772 7 C 2.442198 1.476545 2.530013 3.785447 1.091112 8 C 3.777249 2.523028 1.474896 2.444489 3.913781 9 H 2.708865 2.774193 2.139765 1.080146 4.929250 10 C 4.209722 2.872233 2.475030 3.679407 3.436025 11 C 3.672366 2.474506 2.885708 4.227592 2.133196 12 H 4.660599 3.498479 2.191035 2.644315 5.003708 13 H 5.297307 3.961986 3.475527 4.574771 4.306105 14 H 4.568091 3.474849 3.972645 5.313779 2.497115 15 S 4.308264 3.309100 2.963652 3.740803 4.032158 16 O 3.598373 2.796541 3.134872 4.081545 2.953516 17 O 5.643128 4.531150 3.997062 4.744014 5.066743 18 H 1.080135 2.141085 2.773875 2.710225 3.723289 19 H 4.028080 3.489334 2.137725 1.079534 5.615133 6 7 8 9 10 6 H 0.000000 7 C 2.698753 0.000000 8 C 4.657613 2.826418 0.000000 9 H 3.733530 4.225565 3.453922 0.000000 10 C 4.864347 2.432194 1.351842 4.602658 0.000000 11 C 4.035361 1.349634 2.440537 4.927150 1.454688 12 H 5.612970 3.917408 1.091369 3.724416 2.132662 13 H 5.924420 3.392926 2.137583 5.560391 1.091276 14 H 4.752528 2.136292 3.397328 6.009855 2.184013 15 S 4.953007 3.326412 2.688719 4.436485 2.895715 16 O 3.985738 2.559575 3.260513 4.557293 3.202724 17 O 6.290173 4.336539 3.236357 5.573927 3.208459 18 H 1.801603 3.453518 4.220487 2.094959 4.912486 19 H 5.108649 4.667622 2.707490 1.799831 4.050625 11 12 13 14 15 11 C 0.000000 12 H 3.442353 0.000000 13 H 2.184256 2.491252 0.000000 14 H 1.088283 4.306778 2.463120 0.000000 15 S 3.211323 3.139067 3.461056 3.882817 0.000000 16 O 2.848763 4.039267 3.950933 3.438568 1.417730 17 O 3.810191 3.369186 3.320448 4.241706 1.415857 18 H 4.598873 4.931826 5.995313 5.555890 4.824393 19 H 4.886973 2.447827 4.767414 5.945776 4.112643 16 17 18 19 16 O 0.000000 17 O 2.598193 0.000000 18 H 4.298352 6.172187 0.000000 19 H 4.753896 4.871100 3.732372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518292 0.8638108 0.8198281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5749569129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644413495047E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039396 0.000218046 -0.000341853 2 6 0.001167344 -0.000270726 0.001252541 3 6 0.000914863 -0.000251595 0.001140893 4 6 -0.000169395 -0.000188631 -0.000276717 5 1 0.000284445 -0.000026305 0.000354896 6 1 0.000004969 0.000030158 -0.000046841 7 6 0.002069393 -0.000478863 0.002353393 8 6 0.001396578 -0.000260315 0.001779405 9 1 -0.000080299 -0.000012093 -0.000089407 10 6 0.000283125 -0.000149822 0.000434172 11 6 0.000665273 -0.000190421 0.000700290 12 1 0.000171574 -0.000029579 0.000201079 13 1 -0.000017296 -0.000013218 -0.000023249 14 1 0.000032848 -0.000008546 0.000031760 15 16 -0.003427749 -0.000193234 -0.003419911 16 8 -0.002454376 0.000753146 -0.003926491 17 8 -0.000652499 0.001063045 0.000064708 18 1 -0.000113391 0.000021377 -0.000129290 19 1 -0.000036014 -0.000012423 -0.000059379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926491 RMS 0.001103375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005941731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.24443 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781993 -0.483294 -0.837465 2 6 0 1.684847 -0.401524 -0.067218 3 6 0 1.161839 0.889266 0.457323 4 6 0 1.714972 2.077014 0.160483 5 1 0 1.285725 -2.553406 -0.160271 6 1 0 3.167375 -1.416879 -1.221658 7 6 0 0.963334 -1.629234 0.321958 8 6 0 0.002099 0.816610 1.365391 9 1 0 2.573794 2.192507 -0.484367 10 6 0 -0.516347 -0.360971 1.778261 11 6 0 -0.031476 -1.620171 1.233348 12 1 0 -0.379230 1.766568 1.743767 13 1 0 -1.333807 -0.406791 2.499665 14 1 0 -0.528723 -2.533564 1.554220 15 16 0 -1.450685 0.360541 -0.880847 16 8 0 -0.773776 -0.765468 -1.410824 17 8 0 -2.748201 0.551669 -0.348995 18 1 0 3.368276 0.371646 -1.140874 19 1 0 1.352192 3.016571 0.549081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343018 0.000000 3 C 2.487026 1.488228 0.000000 4 C 2.947814 2.489158 1.343434 0.000000 5 H 2.642494 2.190560 3.499824 4.661323 0.000000 6 H 1.080604 2.135782 3.487041 4.028284 2.441073 7 C 2.442327 1.476248 2.529935 3.785143 1.091135 8 C 3.777583 2.523461 1.474741 2.444250 3.915654 9 H 2.707016 2.773669 2.139821 1.080159 4.928271 10 C 4.211417 2.872750 2.474728 3.679642 3.436880 11 C 3.673740 2.474335 2.885046 4.227327 2.132633 12 H 4.660254 3.498672 2.190773 2.643643 5.005958 13 H 5.299255 3.962472 3.475511 4.575601 4.306410 14 H 4.569968 3.474845 3.972021 5.313578 2.496417 15 S 4.316190 3.327806 2.982537 3.748604 4.061805 16 O 3.612735 2.825342 3.158279 4.091770 3.000359 17 O 5.647371 4.543114 4.006561 4.744066 5.094082 18 H 1.080142 2.141136 2.773181 2.708362 3.722167 19 H 4.026896 3.489106 2.137774 1.079530 5.615358 6 7 8 9 10 6 H 0.000000 7 C 2.699193 0.000000 8 C 4.658354 2.827521 0.000000 9 H 3.731435 4.224861 3.453739 0.000000 10 C 4.866648 2.432851 1.351275 4.603119 0.000000 11 C 4.037453 1.349207 2.440586 4.926915 1.455202 12 H 5.613064 3.918608 1.091330 3.723755 2.132232 13 H 5.926986 3.393174 2.137273 5.561488 1.091222 14 H 4.755378 2.136005 3.397219 6.009759 2.184150 15 S 4.960025 3.351631 2.713700 4.439564 2.909368 16 O 3.999099 2.601188 3.288210 4.562255 3.224927 17 O 6.295296 4.356834 3.251687 5.570844 3.215478 18 H 1.801585 3.453570 4.220249 2.092305 4.914099 19 H 5.107434 4.667580 2.707202 1.799835 4.050939 11 12 13 14 15 11 C 0.000000 12 H 3.442595 0.000000 13 H 2.184471 2.491203 0.000000 14 H 1.088348 4.306904 2.462761 0.000000 15 S 3.226019 3.164416 3.468475 3.892996 0.000000 16 O 2.876313 4.064274 3.966637 3.460882 1.416678 17 O 3.821164 3.386393 3.321750 4.250527 1.415254 18 H 4.600280 4.930594 5.997422 5.557911 4.825984 19 H 4.886935 2.446958 4.768519 5.945767 4.117682 16 17 18 19 16 O 0.000000 17 O 2.600132 0.000000 18 H 4.303777 6.170152 0.000000 19 H 4.760755 4.867802 3.730439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442957 0.8576594 0.8163857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1090851573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705014889786E-02 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014373 0.000164645 -0.000257654 2 6 0.001072364 -0.000238978 0.001131170 3 6 0.000834017 -0.000220341 0.001021338 4 6 -0.000130233 -0.000173294 -0.000192380 5 1 0.000251539 -0.000018346 0.000317045 6 1 0.000005383 0.000023548 -0.000036621 7 6 0.001869821 -0.000414885 0.002115720 8 6 0.001221984 -0.000242829 0.001536939 9 1 -0.000067117 -0.000010779 -0.000071143 10 6 0.000321728 -0.000152973 0.000429666 11 6 0.000696875 -0.000182404 0.000712590 12 1 0.000146053 -0.000027329 0.000171216 13 1 -0.000007992 -0.000013059 -0.000015863 14 1 0.000042681 -0.000010142 0.000040633 15 16 -0.003175979 -0.000133397 -0.003168832 16 8 -0.002337632 0.000687759 -0.003638812 17 8 -0.000597127 0.000961821 0.000063439 18 1 -0.000099611 0.000013669 -0.000109665 19 1 -0.000032383 -0.000012686 -0.000048785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638812 RMS 0.001014941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995007 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.54762 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782285 -0.482372 -0.839274 2 6 0 1.691916 -0.403112 -0.059090 3 6 0 1.167466 0.887440 0.464435 4 6 0 1.714273 2.076066 0.159322 5 1 0 1.307550 -2.557947 -0.136076 6 1 0 3.168054 -1.415324 -1.224580 7 6 0 0.976436 -1.631936 0.336652 8 6 0 0.010534 0.814901 1.375863 9 1 0 2.569375 2.192056 -0.490379 10 6 0 -0.513940 -0.361976 1.781451 11 6 0 -0.026388 -1.621555 1.238664 12 1 0 -0.367871 1.764743 1.757342 13 1 0 -1.334651 -0.408076 2.499056 14 1 0 -0.524875 -2.534776 1.558301 15 16 0 -1.459034 0.360251 -0.889254 16 8 0 -0.786283 -0.761891 -1.430082 17 8 0 -2.751482 0.556720 -0.348586 18 1 0 3.361928 0.374255 -1.150600 19 1 0 1.349540 3.015944 0.545302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343085 0.000000 3 C 2.486702 1.488170 0.000000 4 C 2.946770 2.488880 1.343475 0.000000 5 H 2.641466 2.190201 3.500133 4.661198 0.000000 6 H 1.080591 2.135867 3.486810 4.027216 2.439653 7 C 2.442415 1.475985 2.529837 3.784855 1.091149 8 C 3.777877 2.523824 1.474603 2.444020 3.917182 9 H 2.705481 2.773237 2.139870 1.080169 4.927501 10 C 4.212814 2.873166 2.474408 3.679713 3.437590 11 C 3.674808 2.474134 2.884402 4.226971 2.132166 12 H 4.659982 3.498820 2.190554 2.643088 5.007766 13 H 5.300861 3.962857 3.475433 4.576162 4.306633 14 H 4.571437 3.474782 3.971413 5.313266 2.495843 15 S 4.324500 3.346696 3.001483 3.756781 4.091105 16 O 3.627928 2.854787 3.182235 4.102801 3.047032 17 O 5.651820 4.555093 4.016034 4.744402 5.120747 18 H 1.080148 2.141176 2.772609 2.706811 3.721228 19 H 4.025919 3.488904 2.137807 1.079528 5.615541 6 7 8 9 10 6 H 0.000000 7 C 2.699548 0.000000 8 C 4.658985 2.828416 0.000000 9 H 3.729700 4.224258 3.453561 0.000000 10 C 4.868557 2.433406 1.350783 4.603382 0.000000 11 C 4.039129 1.348848 2.440596 4.926582 1.455632 12 H 5.613150 3.919560 1.091291 3.723206 2.131866 13 H 5.929112 3.393368 2.136997 5.562268 1.091168 14 H 4.757660 2.135762 3.397100 6.009527 2.184257 15 S 4.967399 3.376857 2.738081 4.443275 2.923607 16 O 4.013226 2.643010 3.315798 4.568291 3.247776 17 O 6.300574 4.376887 3.266361 5.568299 3.222989 18 H 1.801569 3.453591 4.220074 2.090080 4.915416 19 H 5.106428 4.667497 2.706910 1.799839 4.051045 11 12 13 14 15 11 C 0.000000 12 H 3.442768 0.000000 13 H 2.184644 2.491174 0.000000 14 H 1.088407 4.306987 2.462440 0.000000 15 S 3.241614 3.188684 3.476556 3.904402 0.000000 16 O 2.904939 4.088840 3.982966 3.484521 1.415729 17 O 3.832804 3.402331 3.323749 4.260440 1.414689 18 H 4.601361 4.929603 5.999157 5.559482 4.828060 19 H 4.886750 2.446231 4.769272 5.945595 4.122953 16 17 18 19 16 O 0.000000 17 O 2.601995 0.000000 18 H 4.310056 6.168493 0.000000 19 H 4.768219 4.864689 3.728848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368448 0.8514694 0.8128166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6414525758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760381707937E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014059 0.000120193 -0.000180033 2 6 0.000978104 -0.000210430 0.001015020 3 6 0.000754014 -0.000193414 0.000906821 4 6 -0.000088168 -0.000158397 -0.000115581 5 1 0.000221937 -0.000012253 0.000281410 6 1 0.000006948 0.000017929 -0.000026747 7 6 0.001687156 -0.000358781 0.001894540 8 6 0.001063280 -0.000223425 0.001317885 9 1 -0.000054219 -0.000009533 -0.000054701 10 6 0.000353706 -0.000155373 0.000428035 11 6 0.000719815 -0.000175419 0.000722790 12 1 0.000122535 -0.000024500 0.000143764 13 1 0.000000153 -0.000013067 -0.000008725 14 1 0.000050831 -0.000011436 0.000048577 15 16 -0.002942022 -0.000080327 -0.002937873 16 8 -0.002228259 0.000627782 -0.003367570 17 8 -0.000545745 0.000865634 0.000062692 18 1 -0.000086255 0.000007504 -0.000091704 19 1 -0.000027873 -0.000012685 -0.000038599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367570 RMS 0.000933565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.85081 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782810 -0.481674 -0.840646 2 6 0 1.698956 -0.404633 -0.051121 3 6 0 1.173015 0.885683 0.471328 4 6 0 1.713839 2.075112 0.158633 5 1 0 1.328662 -2.562125 -0.112628 6 1 0 3.168962 -1.414084 -1.226849 7 6 0 0.989346 -1.634495 0.351037 8 6 0 0.018536 0.813172 1.385664 9 1 0 2.565580 2.191613 -0.495387 10 6 0 -0.511059 -0.363085 1.784923 11 6 0 -0.020656 -1.623003 1.244534 12 1 0 -0.357496 1.762876 1.769711 13 1 0 -1.334769 -0.409445 2.498987 14 1 0 -0.519882 -2.536146 1.563418 15 16 0 -1.467500 0.360092 -0.897785 16 8 0 -0.799309 -0.758348 -1.449585 17 8 0 -2.754783 0.561692 -0.348136 18 1 0 3.356068 0.376464 -1.159557 19 1 0 1.347098 3.015233 0.542104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343140 0.000000 3 C 2.486439 1.488113 0.000000 4 C 2.945914 2.488644 1.343506 0.000000 5 H 2.640612 2.189903 3.500373 4.661106 0.000000 6 H 1.080580 2.135941 3.486622 4.026342 2.438481 7 C 2.442462 1.475751 2.529724 3.784586 1.091154 8 C 3.778133 2.524125 1.474480 2.443798 3.918410 9 H 2.704229 2.772887 2.139912 1.080175 4.926915 10 C 4.213935 2.873491 2.474078 3.679646 3.438175 11 C 3.675599 2.473906 2.883784 4.226548 2.131783 12 H 4.659774 3.498931 2.190373 2.642630 5.009188 13 H 5.302152 3.963150 3.475305 4.576493 4.306789 14 H 4.572543 3.474669 3.970829 5.312874 2.495380 15 S 4.333241 3.365723 3.020437 3.765399 4.119994 16 O 3.644027 2.884813 3.206682 4.114702 3.093434 17 O 5.656511 4.567033 4.025431 4.745085 5.146671 18 H 1.080153 2.141206 2.772149 2.705540 3.720449 19 H 4.025124 3.488725 2.137826 1.079526 5.615687 6 7 8 9 10 6 H 0.000000 7 C 2.699821 0.000000 8 C 4.659514 2.829134 0.000000 9 H 3.728291 4.223749 3.453388 0.000000 10 C 4.870105 2.433871 1.350355 4.603477 0.000000 11 C 4.040426 1.348544 2.440574 4.926179 1.455991 12 H 5.613230 3.920300 1.091252 3.722749 2.131554 13 H 5.930830 3.393515 2.136753 5.562778 1.091116 14 H 4.759431 2.135558 3.396972 6.009198 2.184339 15 S 4.975215 3.402062 2.761834 4.447711 2.938484 16 O 4.028247 2.684988 3.343229 4.575505 3.271294 17 O 6.306075 4.396656 3.280336 5.566381 3.231014 18 H 1.801554 3.453582 4.219951 2.088243 4.916459 19 H 5.105608 4.667384 2.706612 1.799843 4.050973 11 12 13 14 15 11 C 0.000000 12 H 3.442884 0.000000 13 H 2.184781 2.491161 0.000000 14 H 1.088459 4.307031 2.462151 0.000000 15 S 3.258152 3.211768 3.485379 3.917103 0.000000 16 O 2.934656 4.112863 3.999959 3.509535 1.414874 17 O 3.845119 3.416886 3.326509 4.271467 1.414162 18 H 4.602150 4.928825 6.000546 5.560655 4.830694 19 H 4.886451 2.445621 4.769720 5.945293 4.128562 16 17 18 19 16 O 0.000000 17 O 2.603761 0.000000 18 H 4.317300 6.167270 0.000000 19 H 4.776380 4.861875 3.727561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294889 0.8452431 0.8091114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1721616505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810967032010E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.15D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043876 0.000084336 -0.000110595 2 6 0.000886592 -0.000184891 0.000905940 3 6 0.000677042 -0.000170435 0.000799863 4 6 -0.000045306 -0.000144021 -0.000047683 5 1 0.000195437 -0.000007760 0.000248150 6 1 0.000009214 0.000013321 -0.000017665 7 6 0.001519783 -0.000309578 0.001689623 8 6 0.000920617 -0.000203355 0.001122483 9 1 -0.000041948 -0.000008394 -0.000040214 10 6 0.000378685 -0.000156887 0.000427804 11 6 0.000733213 -0.000168918 0.000729117 12 1 0.000101298 -0.000021419 0.000118991 13 1 0.000007118 -0.000013165 -0.000001987 14 1 0.000057305 -0.000012377 0.000055340 15 16 -0.002726306 -0.000034923 -0.002727006 16 8 -0.002122355 0.000572377 -0.003109805 17 8 -0.000497912 0.000775711 0.000062319 18 1 -0.000073503 0.000002788 -0.000075499 19 1 -0.000022850 -0.000012410 -0.000029174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109805 RMS 0.000858881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005850781 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.15399 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783608 -0.481177 -0.841553 2 6 0 1.705932 -0.406086 -0.043354 3 6 0 1.178458 0.883997 0.477965 4 6 0 1.713723 2.074150 0.158436 5 1 0 1.349012 -2.565952 -0.090037 6 1 0 3.170182 -1.413130 -1.228412 7 6 0 1.002035 -1.636918 0.365064 8 6 0 0.026089 0.811435 1.394780 9 1 0 2.562491 2.191167 -0.499351 10 6 0 -0.507701 -0.364297 1.788706 11 6 0 -0.014284 -1.624519 1.250967 12 1 0 -0.348156 1.760998 1.780809 13 1 0 -1.334140 -0.410909 2.499515 14 1 0 -0.513752 -2.537673 1.569601 15 16 0 -1.476088 0.360065 -0.906454 16 8 0 -0.812853 -0.754849 -1.469282 17 8 0 -2.758099 0.566566 -0.347640 18 1 0 3.350765 0.378308 -1.167681 19 1 0 1.344965 3.014445 0.539538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343185 0.000000 3 C 2.486230 1.488059 0.000000 4 C 2.945222 2.488444 1.343529 0.000000 5 H 2.639911 2.189656 3.500552 4.661041 0.000000 6 H 1.080572 2.136008 3.486472 4.025636 2.437531 7 C 2.442471 1.475541 2.529602 3.784339 1.091153 8 C 3.778352 2.524373 1.474370 2.443584 3.919381 9 H 2.703223 2.772607 2.139950 1.080178 4.926484 10 C 4.214812 2.873736 2.473744 3.679473 3.438654 11 C 3.676149 2.473659 2.883196 4.226084 2.131470 12 H 4.659622 3.499014 2.190224 2.642253 5.010283 13 H 5.303161 3.963362 3.475139 4.576640 4.306889 14 H 4.573338 3.474519 3.970273 5.312433 2.495013 15 S 4.342455 3.384845 3.039364 3.774516 4.148410 16 O 3.661075 2.915336 3.231549 4.127504 3.139438 17 O 5.661470 4.578888 4.034708 4.746168 5.171788 18 H 1.080157 2.141228 2.771785 2.704510 3.719811 19 H 4.024486 3.488567 2.137832 1.079526 5.615801 6 7 8 9 10 6 H 0.000000 7 C 2.700020 0.000000 8 C 4.659951 2.829702 0.000000 9 H 3.727167 4.223324 3.453220 0.000000 10 C 4.871332 2.434260 1.349983 4.603441 0.000000 11 C 4.041390 1.348289 2.440529 4.925732 1.456290 12 H 5.613306 3.920864 1.091214 3.722370 2.131289 13 H 5.932184 3.393625 2.136536 5.563068 1.091065 14 H 4.760761 2.135387 3.396839 6.008806 2.184401 15 S 4.983543 3.427213 2.784951 4.452952 2.954041 16 O 4.044245 2.727029 3.370448 4.583963 3.295472 17 O 6.311852 4.416095 3.293584 5.565161 3.239564 18 H 1.801540 3.453545 4.219866 2.086743 4.917259 19 H 5.104947 4.667250 2.706313 1.799847 4.050764 11 12 13 14 15 11 C 0.000000 12 H 3.442953 0.000000 13 H 2.184889 2.491161 0.000000 14 H 1.088507 4.307041 2.461890 0.000000 15 S 3.275654 3.233609 3.495022 3.931136 0.000000 16 O 2.965433 4.136245 4.017634 3.535921 1.414104 17 O 3.858098 3.429984 3.330077 4.283598 1.413672 18 H 4.602686 4.928228 6.001626 5.561487 4.833950 19 H 4.886069 2.445105 4.769922 5.944903 4.134606 16 17 18 19 16 O 0.000000 17 O 2.605418 0.000000 18 H 4.325589 6.166533 0.000000 19 H 4.785302 4.859458 3.726533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222421 0.8389863 0.8052630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7015595358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857198365350E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073167 0.000056273 -0.000050345 2 6 0.000799373 -0.000162142 0.000805111 3 6 0.000604740 -0.000150875 0.000702038 4 6 -0.000003703 -0.000130237 0.000010662 5 1 0.000171812 -0.000004603 0.000217401 6 1 0.000011779 0.000009668 -0.000009671 7 6 0.001366482 -0.000266498 0.001500859 8 6 0.000793978 -0.000183611 0.000950691 9 1 -0.000030642 -0.000007367 -0.000027721 10 6 0.000396652 -0.000157203 0.000427528 11 6 0.000736773 -0.000162391 0.000729983 12 1 0.000082549 -0.000018388 0.000097079 13 1 0.000012916 -0.000013274 0.000004187 14 1 0.000062120 -0.000012913 0.000060689 15 16 -0.002528528 0.000002737 -0.002535456 16 8 -0.002017123 0.000520647 -0.002863238 17 8 -0.000453170 0.000692683 0.000062034 18 1 -0.000061528 -0.000000617 -0.000061106 19 1 -0.000017646 -0.000011891 -0.000020726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863238 RMS 0.000790399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669972 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.45717 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784711 -0.480855 -0.841985 2 6 0 1.712814 -0.407472 -0.035823 3 6 0 1.183772 0.882382 0.484327 4 6 0 1.713966 2.073182 0.158739 5 1 0 1.368558 -2.569443 -0.068401 6 1 0 3.171779 -1.412425 -1.229250 7 6 0 1.014473 -1.639207 0.378685 8 6 0 0.033190 0.809701 1.403217 9 1 0 2.560163 2.190709 -0.502262 10 6 0 -0.503870 -0.365609 1.792822 11 6 0 -0.007297 -1.626101 1.257954 12 1 0 -0.339863 1.759134 1.790614 13 1 0 -1.332758 -0.412474 2.500680 14 1 0 -0.506525 -2.539349 1.576841 15 16 0 -1.484801 0.360168 -0.915275 16 8 0 -0.826889 -0.751408 -1.489101 17 8 0 -2.761425 0.571329 -0.347094 18 1 0 3.346070 0.379827 -1.174927 19 1 0 1.343223 3.013589 0.537635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343222 0.000000 3 C 2.486066 1.488007 0.000000 4 C 2.944664 2.488272 1.343547 0.000000 5 H 2.639341 2.189450 3.500678 4.660994 0.000000 6 H 1.080564 2.136066 3.486353 4.025070 2.436774 7 C 2.442450 1.475354 2.529473 3.784111 1.091147 8 C 3.778536 2.524575 1.474272 2.443382 3.920138 9 H 2.702422 2.772383 2.139984 1.080178 4.926175 10 C 4.215478 2.873914 2.473413 3.679228 3.439044 11 C 3.676499 2.473398 2.882643 4.225603 2.131218 12 H 4.659516 3.499075 2.190100 2.641941 5.011108 13 H 5.303927 3.963506 3.474947 4.576647 4.306947 14 H 4.573877 3.474342 3.969752 5.311971 2.494727 15 S 4.352175 3.404035 3.058247 3.784182 4.176299 16 O 3.679078 2.946252 3.256753 4.141211 3.184906 17 O 5.666712 4.590616 4.043833 4.747689 5.196044 18 H 1.080161 2.141244 2.771502 2.703680 3.719294 19 H 4.023975 3.488424 2.137828 1.079526 5.615885 6 7 8 9 10 6 H 0.000000 7 C 2.700159 0.000000 8 C 4.660307 2.830147 0.000000 9 H 3.726279 4.222971 3.453060 0.000000 10 C 4.872283 2.434584 1.349659 4.603310 0.000000 11 C 4.042075 1.348072 2.440466 4.925267 1.456540 12 H 5.613376 3.921286 1.091177 3.722054 2.131064 13 H 5.933223 3.393704 2.136341 5.563188 1.091015 14 H 4.761725 2.135244 3.396701 6.008385 2.184446 15 S 4.992435 3.452275 2.807452 4.459058 2.970314 16 O 4.061258 2.769011 3.397396 4.593694 3.320271 17 O 6.317942 4.435158 3.306098 5.564689 3.248637 18 H 1.801526 3.453485 4.219810 2.085527 4.917850 19 H 5.104419 4.667103 2.706019 1.799850 4.050459 11 12 13 14 15 11 C 0.000000 12 H 3.442984 0.000000 13 H 2.184972 2.491168 0.000000 14 H 1.088549 4.307021 2.461653 0.000000 15 S 3.294117 3.254201 3.505544 3.946501 0.000000 16 O 2.997186 4.158911 4.035979 3.563617 1.413410 17 O 3.871704 3.441604 3.334482 4.296792 1.413218 18 H 4.603014 4.927781 6.002438 5.562042 4.837885 19 H 4.885641 2.444666 4.769940 5.944463 4.141173 16 17 18 19 16 O 0.000000 17 O 2.606960 0.000000 18 H 4.334973 6.166318 0.000000 19 H 4.795023 4.857521 3.725717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151185 0.8327079 0.8012671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2301904713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899469887298E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100287 0.000035020 0.000000269 2 6 0.000717640 -0.000141963 0.000713130 3 6 0.000538283 -0.000134148 0.000614251 4 6 0.000034793 -0.000117118 0.000059316 5 1 0.000150825 -0.000002500 0.000189279 6 1 0.000014308 0.000006867 -0.000002908 7 6 0.001226267 -0.000228934 0.001328251 8 6 0.000683157 -0.000164950 0.000802107 9 1 -0.000020563 -0.000006454 -0.000017176 10 6 0.000407865 -0.000155946 0.000425955 11 6 0.000730776 -0.000155444 0.000724140 12 1 0.000066392 -0.000015641 0.000078106 13 1 0.000017593 -0.000013321 0.000009645 14 1 0.000065336 -0.000013016 0.000064471 15 16 -0.002347892 0.000033176 -0.002361977 16 8 -0.001910882 0.000471752 -0.002626501 17 8 -0.000411139 0.000616713 0.000061530 18 1 -0.000050489 -0.000002913 -0.000048535 19 1 -0.000012557 -0.000011179 -0.000013353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626501 RMS 0.000727578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.76034 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786138 -0.480679 -0.841945 2 6 0 1.719580 -0.408789 -0.028548 3 6 0 1.188947 0.880836 0.490405 4 6 0 1.714595 2.072210 0.159537 5 1 0 1.387271 -2.572614 -0.047794 6 1 0 3.173794 -1.411930 -1.229371 7 6 0 1.026634 -1.641368 0.391864 8 6 0 0.039855 0.807980 1.411001 9 1 0 2.558625 2.190234 -0.504140 10 6 0 -0.499582 -0.367014 1.797283 11 6 0 0.000262 -1.627746 1.265466 12 1 0 -0.332589 1.757301 1.799155 13 1 0 -1.330635 -0.414143 2.502505 14 1 0 -0.498270 -2.541161 1.585092 15 16 0 -1.493648 0.360396 -0.924266 16 8 0 -0.841377 -0.748044 -1.508954 17 8 0 -2.764752 0.575970 -0.346493 18 1 0 3.342023 0.381064 -1.181277 19 1 0 1.341936 3.012675 0.536405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343253 0.000000 3 C 2.485940 1.487957 0.000000 4 C 2.944217 2.488123 1.343559 0.000000 5 H 2.638882 2.189278 3.500758 4.660956 0.000000 6 H 1.080558 2.136119 3.486262 4.024619 2.436181 7 C 2.442404 1.475185 2.529341 3.783903 1.091136 8 C 3.778688 2.524739 1.474184 2.443194 3.920718 9 H 2.701786 2.772202 2.140014 1.080177 4.925956 10 C 4.215970 2.874037 2.473093 3.678941 3.439360 11 C 3.676690 2.473133 2.882130 4.225126 2.131015 12 H 4.659445 3.499121 2.189998 2.641681 5.011717 13 H 5.304488 3.963593 3.474739 4.576557 4.306975 14 H 4.574214 3.474148 3.969270 5.311513 2.494508 15 S 4.362425 3.423273 3.077088 3.794439 4.203623 16 O 3.698006 2.977448 3.282210 4.155801 3.229693 17 O 5.672245 4.602182 4.052786 4.749669 5.219396 18 H 1.080164 2.141255 2.771286 2.703012 3.718878 19 H 4.023567 3.488295 2.137817 1.079527 5.615941 6 7 8 9 10 6 H 0.000000 7 C 2.700249 0.000000 8 C 4.660595 2.830490 0.000000 9 H 3.725584 4.222676 3.452911 0.000000 10 C 4.873005 2.434854 1.349376 4.603118 0.000000 11 C 4.042536 1.347889 2.440391 4.924804 1.456749 12 H 5.613442 3.921595 1.091142 3.721790 2.130870 13 H 5.934000 3.393759 2.136166 5.563186 1.090966 14 H 4.762397 2.135124 3.396561 6.007961 2.184477 15 S 5.001925 3.477223 2.829388 4.466065 2.987326 16 O 4.079278 2.810801 3.424020 4.604687 3.345625 17 O 6.324362 4.453803 3.317896 5.564984 3.258218 18 H 1.801511 3.453408 4.219772 2.084544 4.918269 19 H 5.103998 4.666950 2.705737 1.799854 4.050099 11 12 13 14 15 11 C 0.000000 12 H 3.442987 0.000000 13 H 2.185036 2.491178 0.000000 14 H 1.088587 4.306977 2.461439 0.000000 15 S 3.313518 3.273595 3.516993 3.963166 0.000000 16 O 3.029792 4.180814 4.054955 3.592508 1.412783 17 O 3.885882 3.451777 3.339731 4.310971 1.412798 18 H 4.603177 4.927452 6.003027 5.562378 4.842540 19 H 4.885194 2.444287 4.769829 5.944005 4.148335 16 17 18 19 16 O 0.000000 17 O 2.608390 0.000000 18 H 4.345468 6.166648 0.000000 19 H 4.805554 4.856123 3.725071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081312 0.8264184 0.7971215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7587227367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938139005302E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.59D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123932 0.000019492 0.000041301 2 6 0.000642265 -0.000124109 0.000630228 3 6 0.000478411 -0.000119694 0.000536845 4 6 0.000068766 -0.000104771 0.000098570 5 1 0.000132253 -0.000001205 0.000163862 6 1 0.000016554 0.000004800 0.000002576 7 6 0.001098347 -0.000196327 0.001171681 8 6 0.000587685 -0.000147848 0.000675878 9 1 -0.000011915 -0.000005640 -0.000008507 10 6 0.000412811 -0.000152865 0.000422159 11 6 0.000715921 -0.000147804 0.000710913 12 1 0.000052853 -0.000013339 0.000062071 13 1 0.000021227 -0.000013252 0.000014291 14 1 0.000067054 -0.000012698 0.000066622 15 16 -0.002183375 0.000057344 -0.002204964 16 8 -0.001802952 0.000424905 -0.002399213 17 8 -0.000371492 0.000547653 0.000060503 18 1 -0.000040531 -0.000004309 -0.000037747 19 1 -0.000007815 -0.000010333 -0.000007071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399213 RMS 0.000669893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.06352 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787897 -0.480620 -0.841451 2 6 0 1.726218 -0.410039 -0.021541 3 6 0 1.193985 0.879356 0.496209 4 6 0 1.715625 2.071237 0.160816 5 1 0 1.405140 -2.575488 -0.028264 6 1 0 3.176244 -1.411603 -1.228814 7 6 0 1.038498 -1.643405 0.404571 8 6 0 0.046115 0.806276 1.418182 9 1 0 2.557873 2.189742 -0.505031 10 6 0 -0.494860 -0.368506 1.802090 11 6 0 0.008338 -1.629444 1.273457 12 1 0 -0.326268 1.755510 1.806514 13 1 0 -1.327794 -0.415913 2.504995 14 1 0 -0.489084 -2.543088 1.594270 15 16 0 -1.502638 0.360741 -0.933448 16 8 0 -0.856264 -0.744778 -1.528747 17 8 0 -2.768073 0.580482 -0.345839 18 1 0 3.338639 0.382064 -1.186733 19 1 0 1.341144 3.011716 0.535842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343278 0.000000 3 C 2.485845 1.487910 0.000000 4 C 2.943855 2.487990 1.343568 0.000000 5 H 2.638515 2.189133 3.500800 4.660922 0.000000 6 H 1.080552 2.136168 3.486194 4.024258 2.435725 7 C 2.442342 1.475033 2.529209 3.783712 1.091123 8 C 3.778811 2.524871 1.474104 2.443022 3.921158 9 H 2.701282 2.772052 2.140042 1.080175 4.925800 10 C 4.216322 2.874116 2.472789 3.678636 3.439616 11 C 3.676762 2.472869 2.881657 4.224669 2.130852 12 H 4.659401 3.499155 2.189912 2.641463 5.012158 13 H 5.304885 3.963636 3.474524 4.576405 4.306981 14 H 4.574398 3.473947 3.968826 5.311075 2.494344 15 S 4.373219 3.442555 3.095910 3.805315 4.230363 16 O 3.717804 3.008809 3.307836 4.171232 3.273666 17 O 5.678061 4.613561 4.061561 4.752114 5.241822 18 H 1.080167 2.141261 2.771125 2.702475 3.718545 19 H 4.023238 3.488176 2.137800 1.079529 5.615974 6 7 8 9 10 6 H 0.000000 7 C 2.700303 0.000000 8 C 4.660824 2.830754 0.000000 9 H 3.725041 4.222427 3.452775 0.000000 10 C 4.873544 2.435080 1.349130 4.602892 0.000000 11 C 4.042826 1.347734 2.440307 4.924360 1.456923 12 H 5.613502 3.921818 1.091108 3.721567 2.130702 13 H 5.934567 3.393797 2.136008 5.563101 1.090918 14 H 4.762845 2.135022 3.396422 6.007552 2.184498 15 S 5.012024 3.502038 2.850842 4.473984 3.005093 16 O 4.098260 2.852257 3.450282 4.616896 3.371449 17 O 6.331110 4.471998 3.329024 5.566036 3.268282 18 H 1.801495 3.453320 4.219746 2.083750 4.918550 19 H 5.103661 4.666796 2.705475 1.799858 4.049716 11 12 13 14 15 11 C 0.000000 12 H 3.442967 0.000000 13 H 2.185084 2.491187 0.000000 14 H 1.088621 4.306914 2.461245 0.000000 15 S 3.333814 3.291902 3.529399 3.981065 0.000000 16 O 3.063089 4.201941 4.074503 3.622427 1.412216 17 O 3.900557 3.460596 3.345812 4.326026 1.412408 18 H 4.603216 4.927212 6.003434 5.562549 4.847945 19 H 4.884753 2.443956 4.769637 5.943556 4.156149 16 17 18 19 16 O 0.000000 17 O 2.609713 0.000000 18 H 4.357058 6.167528 0.000000 19 H 4.816885 4.855299 3.724557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012909 0.8201299 0.7928265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2878629866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973526594737E-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143210 0.000008645 0.000073206 2 6 0.000573770 -0.000108344 0.000556332 3 6 0.000425475 -0.000107001 0.000469706 4 6 0.000097269 -0.000093284 0.000129032 5 1 0.000115869 -0.000000484 0.000141169 6 1 0.000018343 0.000003334 0.000006820 7 6 0.000982064 -0.000168147 0.001030887 8 6 0.000506873 -0.000132549 0.000570761 9 1 -0.000004782 -0.000004916 -0.000001569 10 6 0.000412157 -0.000147883 0.000415597 11 6 0.000693263 -0.000139363 0.000690227 12 1 0.000041838 -0.000011543 0.000048880 13 1 0.000023908 -0.000013029 0.000018063 14 1 0.000067392 -0.000012007 0.000067173 15 16 -0.002033718 0.000076265 -0.002062698 16 8 -0.001693571 0.000379585 -0.002181785 17 8 -0.000334024 0.000485149 0.000058717 18 1 -0.000031745 -0.000005014 -0.000028658 19 1 -0.000003591 -0.000009413 -0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181785 RMS 0.000616877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004970759 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.36671 # 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 2.789985 -0.480651 -0.840531 2 6 0 1.732723 -0.411223 -0.014801 3 6 0 1.198899 0.877940 0.501761 4 6 0 1.717052 2.070268 0.162552 5 1 0 1.422169 -2.578085 -0.009827 6 1 0 3.179123 -1.411404 -1.227636 7 6 0 1.050053 -1.645324 0.416791 8 6 0 0.052020 0.804593 1.424831 9 1 0 2.557873 2.189235 -0.505008 10 6 0 -0.489731 -0.370072 1.807236 11 6 0 0.016863 -1.631181 1.281864 12 1 0 -0.320791 1.753765 1.812814 13 1 0 -1.324272 -0.417775 2.508138 14 1 0 -0.479087 -2.545105 1.604260 15 16 0 -1.511781 0.361198 -0.942846 16 8 0 -0.871490 -0.741639 -1.548386 17 8 0 -2.771378 0.584859 -0.345131 18 1 0 3.335917 0.382869 -1.191323 19 1 0 1.340865 3.010726 0.535926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343300 0.000000 3 C 2.485774 1.487866 0.000000 4 C 2.943561 2.487870 1.343575 0.000000 5 H 2.638223 2.189009 3.500811 4.660886 0.000000 6 H 1.080546 2.136212 3.486143 4.023968 2.435383 7 C 2.442270 1.474895 2.529077 3.783536 1.091108 8 C 3.778911 2.524977 1.474031 2.442869 3.921487 9 H 2.700878 2.771923 2.140068 1.080172 4.925685 10 C 4.216567 2.874163 2.472503 3.678333 3.439826 11 C 3.676749 2.472612 2.881224 4.224242 2.130722 12 H 4.659376 3.499182 2.189838 2.641277 5.012471 13 H 5.305153 3.963645 3.474308 4.576219 4.306974 14 H 4.574473 3.473746 3.968422 5.310670 2.494221 15 S 4.384560 3.461893 3.114754 3.816829 4.256521 16 O 3.738391 3.040227 3.333563 4.187443 3.316710 17 O 5.684144 4.624740 4.070162 4.755017 5.263315 18 H 1.080169 2.141265 2.771006 2.702039 3.718281 19 H 4.022971 3.488064 2.137779 1.079530 5.615983 6 7 8 9 10 6 H 0.000000 7 C 2.700333 0.000000 8 C 4.661008 2.830955 0.000000 9 H 3.724613 4.222212 3.452653 0.000000 10 C 4.873942 2.435270 1.348913 4.602654 0.000000 11 C 4.042991 1.347602 2.440219 4.923944 1.457069 12 H 5.613558 3.921977 1.091076 3.721377 2.130553 13 H 5.934970 3.393822 2.135865 5.562967 1.090870 14 H 4.763130 2.134937 3.396284 6.007172 2.184510 15 S 5.022728 3.526717 2.871927 4.482801 3.023622 16 O 4.118122 2.893250 3.476165 4.630247 3.397646 17 O 6.338165 4.489719 3.339555 5.567810 3.278794 18 H 1.801477 3.453226 4.219726 2.083107 4.918725 19 H 5.103388 4.666643 2.705235 1.799861 4.049334 11 12 13 14 15 11 C 0.000000 12 H 3.442932 0.000000 13 H 2.185120 2.491192 0.000000 14 H 1.088652 4.306836 2.461071 0.000000 15 S 3.354946 3.309284 3.542774 4.000100 0.000000 16 O 3.096897 4.222319 4.094543 3.653169 1.411701 17 O 3.915640 3.468205 3.352691 4.341820 1.412045 18 H 4.603169 4.927039 6.003699 5.562604 4.854110 19 H 4.884332 2.443664 4.769402 5.943132 4.164655 16 17 18 19 16 O 0.000000 17 O 2.610937 0.000000 18 H 4.369701 6.168946 0.000000 19 H 4.828986 4.855063 3.724144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946052 0.8138541 0.7883839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8182798541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100592003435E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157650 0.000001518 0.000096769 2 6 0.000512369 -0.000094431 0.000491144 3 6 0.000379513 -0.000095685 0.000412446 4 6 0.000119850 -0.000082702 0.000151485 5 1 0.000101453 -0.000000143 0.000121143 6 1 0.000019583 0.000002345 0.000009904 7 6 0.000876749 -0.000143873 0.000905305 8 6 0.000439745 -0.000119054 0.000485079 9 1 0.000000832 -0.000004275 0.000003776 10 6 0.000406662 -0.000141118 0.000406140 11 6 0.000664118 -0.000130156 0.000662618 12 1 0.000033180 -0.000010225 0.000038371 13 1 0.000025747 -0.000012643 0.000020961 14 1 0.000066507 -0.000011027 0.000066259 15 16 -0.001897610 0.000090905 -0.001933444 16 8 -0.001583614 0.000335499 -0.001975196 17 8 -0.000298589 0.000428750 0.000056014 18 1 -0.000024173 -0.000005215 -0.000021138 19 1 0.000000027 -0.000008472 0.000002366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975196 RMS 0.000568134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004772638 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.66990 # 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 2.792386 -0.480746 -0.839224 2 6 0 1.739098 -0.412343 -0.008315 3 6 0 1.203708 0.876584 0.507096 4 6 0 1.718863 2.069309 0.164713 5 1 0 1.438375 -2.580430 0.007521 6 1 0 3.182403 -1.411297 -1.225911 7 6 0 1.061292 -1.647129 0.428520 8 6 0 0.057637 0.802934 1.431037 9 1 0 2.558569 2.188720 -0.504164 10 6 0 -0.484228 -0.371698 1.812707 11 6 0 0.025762 -1.632942 1.290613 12 1 0 -0.316023 1.752064 1.818222 13 1 0 -1.320116 -0.419717 2.511907 14 1 0 -0.468414 -2.547184 1.614920 15 16 0 -1.521089 0.361759 -0.952485 16 8 0 -0.886996 -0.738655 -1.567780 17 8 0 -2.774659 0.589098 -0.344376 18 1 0 3.333837 0.383521 -1.195091 19 1 0 1.341099 3.009715 0.536627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343318 0.000000 3 C 2.485723 1.487825 0.000000 4 C 2.943319 2.487759 1.343579 0.000000 5 H 2.637991 2.188901 3.500798 4.660843 0.000000 6 H 1.080539 2.136253 3.486108 4.023731 2.435131 7 C 2.442194 1.474769 2.528949 3.783372 1.091093 8 C 3.778991 2.525064 1.473965 2.442735 3.921733 9 H 2.700553 2.771809 2.140093 1.080168 4.925591 10 C 4.216732 2.874187 2.472237 3.678044 3.439999 11 C 3.676679 2.472367 2.880829 4.223850 2.130618 12 H 4.659363 3.499203 2.189771 2.641116 5.012690 13 H 5.305325 3.963630 3.474097 4.576020 4.306959 14 H 4.574473 3.473550 3.968054 5.310300 2.494129 15 S 4.396443 3.481309 3.133679 3.828988 4.282116 16 O 3.759676 3.071609 3.359338 4.204366 3.358729 17 O 5.690469 4.635712 4.078610 4.758354 5.283881 18 H 1.080170 2.141267 2.770921 2.701684 3.718072 19 H 4.022750 3.487957 2.137755 1.079532 5.615972 6 7 8 9 10 6 H 0.000000 7 C 2.700347 0.000000 8 C 4.661154 2.831108 0.000000 9 H 3.724273 4.222023 3.452545 0.000000 10 C 4.874233 2.435432 1.348722 4.602417 0.000000 11 C 4.043068 1.347489 2.440129 4.923560 1.457192 12 H 5.613607 3.922089 1.091046 3.721213 2.130420 13 H 5.935250 3.393839 2.135733 5.562807 1.090823 14 H 4.763300 2.134864 3.396150 6.006823 2.184516 15 S 5.034017 3.551266 2.892782 4.492481 3.042914 16 O 4.138759 2.933660 3.501676 4.644644 3.424116 17 O 6.345492 4.506950 3.349585 5.570246 3.289713 18 H 1.801458 3.453131 4.219709 2.082586 4.918823 19 H 5.103165 4.666495 2.705019 1.799865 4.048969 11 12 13 14 15 11 C 0.000000 12 H 3.442885 0.000000 13 H 2.185146 2.491192 0.000000 14 H 1.088679 4.306749 2.460914 0.000000 15 S 3.376842 3.325951 3.557120 4.020154 0.000000 16 O 3.131020 4.242016 4.114992 3.684504 1.411231 17 O 3.931032 3.474797 3.360321 4.358196 1.411707 18 H 4.603065 4.926910 6.003857 5.562581 4.861033 19 H 4.883941 2.443404 4.769151 5.942742 4.173876 16 17 18 19 16 O 0.000000 17 O 2.612071 0.000000 18 H 4.383333 6.170876 0.000000 19 H 4.841819 4.855411 3.723809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880775 0.8076017 0.7837972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3505458603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103557792860E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167199 -0.000002736 0.000113000 2 6 0.000457934 -0.000082138 0.000434159 3 6 0.000340245 -0.000085428 0.000364369 4 6 0.000136539 -0.000073034 0.000166902 5 1 0.000088789 -0.000000037 0.000103650 6 1 0.000020244 0.000001715 0.000011955 7 6 0.000781746 -0.000122991 0.000794106 8 6 0.000385109 -0.000107204 0.000416845 9 1 0.000005022 -0.000003703 0.000007707 10 6 0.000397203 -0.000132847 0.000394065 11 6 0.000629890 -0.000120333 0.000629086 12 1 0.000026635 -0.000009294 0.000030318 13 1 0.000026861 -0.000012101 0.000023041 14 1 0.000064565 -0.000009864 0.000064076 15 16 -0.001773744 0.000102039 -0.001815579 16 8 -0.001474375 0.000292592 -0.001780683 17 8 -0.000265062 0.000377980 0.000052326 18 1 -0.000017798 -0.000005063 -0.000015025 19 1 0.000002997 -0.000007551 0.000005685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815579 RMS 0.000523348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629465 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.97309 # 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 2.795078 -0.480880 -0.837572 2 6 0 1.745354 -0.413398 -0.002065 3 6 0 1.208444 0.875286 0.512260 4 6 0 1.721034 2.068368 0.167265 5 1 0 1.453786 -2.582544 0.023807 6 1 0 3.186040 -1.411247 -1.223727 7 6 0 1.072214 -1.648824 0.439762 8 6 0 0.063041 0.801301 1.436905 9 1 0 2.559881 2.188207 -0.502606 10 6 0 -0.478380 -0.373369 1.818485 11 6 0 0.034955 -1.634710 1.299623 12 1 0 -0.311801 1.750402 1.822932 13 1 0 -1.315373 -0.421725 2.516266 14 1 0 -0.457210 -2.549294 1.626096 15 16 0 -1.530574 0.362415 -0.962391 16 8 0 -0.902723 -0.735858 -1.586852 17 8 0 -2.777906 0.593196 -0.343579 18 1 0 3.332367 0.384055 -1.198096 19 1 0 1.341828 3.008697 0.537906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343334 0.000000 3 C 2.485688 1.487787 0.000000 4 C 2.943116 2.487654 1.343582 0.000000 5 H 2.637808 2.188807 3.500767 4.660792 0.000000 6 H 1.080533 2.136291 3.486083 4.023534 2.434951 7 C 2.442117 1.474655 2.528823 3.783218 1.091076 8 C 3.779056 2.525135 1.473903 2.442618 3.921916 9 H 2.700286 2.771704 2.140116 1.080163 4.925507 10 C 4.216839 2.874196 2.471991 3.677775 3.440144 11 C 3.676575 2.472137 2.880468 4.223492 2.130534 12 H 4.659357 3.499219 2.189711 2.640976 5.012840 13 H 5.305426 3.963599 3.473893 4.575821 4.306940 14 H 4.574426 3.473363 3.967718 5.309966 2.494061 15 S 4.408854 3.500831 3.152753 3.841790 4.307177 16 O 3.781556 3.102877 3.385126 4.221932 3.399648 17 O 5.697000 4.646476 4.086932 4.762095 5.303537 18 H 1.080171 2.141268 2.770861 2.701390 3.717906 19 H 4.022564 3.487855 2.137730 1.079533 5.615942 6 7 8 9 10 6 H 0.000000 7 C 2.700352 0.000000 8 C 4.661273 2.831226 0.000000 9 H 3.723998 4.221850 3.452451 0.000000 10 C 4.874447 2.435571 1.348551 4.602191 0.000000 11 C 4.043089 1.347392 2.440039 4.923208 1.457297 12 H 5.613649 3.922168 1.091016 3.721070 2.130299 13 H 5.935439 3.393850 2.135612 5.562637 1.090777 14 H 4.763394 2.134800 3.396019 6.006507 2.184517 15 S 5.045853 3.575699 2.913564 4.502970 3.062967 16 O 4.160048 2.973389 3.526849 4.659975 3.450766 17 O 6.353039 4.523682 3.359227 5.573268 3.300998 18 H 1.801438 3.453037 4.219694 2.082163 4.918866 19 H 5.102978 4.666350 2.704827 1.799868 4.048630 11 12 13 14 15 11 C 0.000000 12 H 3.442830 0.000000 13 H 2.185164 2.491185 0.000000 14 H 1.088704 4.306655 2.460772 0.000000 15 S 3.399426 3.342147 3.572428 4.041092 0.000000 16 O 3.165266 4.261139 4.135763 3.716189 1.410799 17 O 3.946627 3.480599 3.368647 4.374984 1.411391 18 H 4.602927 4.926812 6.003936 5.562507 4.868698 19 H 4.883580 2.443171 4.768901 5.942387 4.183825 16 17 18 19 16 O 0.000000 17 O 2.613125 0.000000 18 H 4.397877 6.173278 0.000000 19 H 4.855337 4.856322 3.723532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817073 0.8013821 0.7790716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8851067786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106273543738E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172144 -0.000004832 0.000123038 2 6 0.000410084 -0.000071231 0.000384722 3 6 0.000307144 -0.000076016 0.000324596 4 6 0.000147747 -0.000064236 0.000176322 5 1 0.000077690 -0.000000068 0.000088492 6 1 0.000020361 0.000001344 0.000013130 7 6 0.000696286 -0.000105013 0.000696181 8 6 0.000341622 -0.000096721 0.000363894 9 1 0.000007938 -0.000003191 0.000010404 10 6 0.000384661 -0.000123479 0.000379901 11 6 0.000592004 -0.000110103 0.000590976 12 1 0.000021911 -0.000008625 0.000024443 13 1 0.000027376 -0.000011429 0.000024399 14 1 0.000061756 -0.000008628 0.000060878 15 16 -0.001660917 0.000110200 -0.001707651 16 8 -0.001367300 0.000251024 -0.001599454 17 8 -0.000233303 0.000332361 0.000047649 18 1 -0.000012550 -0.000004682 -0.000010143 19 1 0.000005344 -0.000006673 0.000008222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707651 RMS 0.000482265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563004 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.27629 # 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 2.798030 -0.481033 -0.835622 2 6 0 1.751503 -0.414389 0.003976 3 6 0 1.213139 0.874046 0.517303 4 6 0 1.723535 2.067450 0.170168 5 1 0 1.468430 -2.584446 0.039067 6 1 0 3.189979 -1.411226 -1.221175 7 6 0 1.082819 -1.650413 0.450527 8 6 0 0.068317 0.799697 1.442548 9 1 0 2.561717 2.187705 -0.500451 10 6 0 -0.472220 -0.375067 1.824553 11 6 0 0.044362 -1.636466 1.308811 12 1 0 -0.307951 1.748774 1.827159 13 1 0 -1.310095 -0.423779 2.521178 14 1 0 -0.445627 -2.551407 1.637622 15 16 0 -1.540248 0.363159 -0.972591 16 8 0 -0.918617 -0.733283 -1.605535 17 8 0 -2.781106 0.597150 -0.342749 18 1 0 3.331462 0.384506 -1.200401 19 1 0 1.343026 3.007681 0.539725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343348 0.000000 3 C 2.485664 1.487752 0.000000 4 C 2.942944 2.487555 1.343585 0.000000 5 H 2.637663 2.188723 3.500721 4.660730 0.000000 6 H 1.080525 2.136327 3.486068 4.023367 2.434827 7 C 2.442043 1.474551 2.528702 3.783071 1.091060 8 C 3.779108 2.525194 1.473846 2.442518 3.922052 9 H 2.700064 2.771604 2.140137 1.080158 4.925422 10 C 4.216906 2.874194 2.471765 3.677529 3.440267 11 C 3.676453 2.471922 2.880138 4.223165 2.130465 12 H 4.659352 3.499232 2.189654 2.640854 5.012943 13 H 5.305476 3.963556 3.473697 4.575629 4.306919 14 H 4.574352 3.473187 3.967410 5.309663 2.494009 15 S 4.421773 3.520496 3.172054 3.855229 4.331739 16 O 3.803927 3.133969 3.410914 4.240071 3.439406 17 O 5.703697 4.657035 4.095162 4.766200 5.322301 18 H 1.080171 2.141268 2.770822 2.701147 3.717774 19 H 4.022405 3.487757 2.137703 1.079534 5.615894 6 7 8 9 10 6 H 0.000000 7 C 2.700355 0.000000 8 C 4.661370 2.831317 0.000000 9 H 3.723770 4.221688 3.452370 0.000000 10 C 4.874606 2.435693 1.348399 4.601980 0.000000 11 C 4.043076 1.347309 2.439949 4.922885 1.457386 12 H 5.613685 3.922223 1.090987 3.720944 2.130187 13 H 5.935564 3.393857 2.135499 5.562465 1.090730 14 H 4.763440 2.134745 3.395893 6.006218 2.184515 15 S 5.058189 3.600030 2.934441 4.514200 3.083776 16 O 4.181854 3.012352 3.551743 4.676121 3.477513 17 O 6.360744 4.539906 3.368609 5.576782 3.312606 18 H 1.801417 3.452948 4.219677 2.081818 4.918872 19 H 5.102818 4.666209 2.704657 1.799871 4.048320 11 12 13 14 15 11 C 0.000000 12 H 3.442770 0.000000 13 H 2.185177 2.491173 0.000000 14 H 1.088725 4.306557 2.460645 0.000000 15 S 3.422613 3.358137 3.588685 4.062770 0.000000 16 O 3.199450 4.279826 4.156778 3.747981 1.410400 17 O 3.962318 3.485862 3.377609 4.392009 1.411093 18 H 4.602771 4.926731 6.003959 5.562406 4.877080 19 H 4.883250 2.442961 4.768661 5.942064 4.194505 16 17 18 19 16 O 0.000000 17 O 2.614106 0.000000 18 H 4.413248 6.176105 0.000000 19 H 4.869496 4.857766 3.723301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754898 0.7952028 0.7742137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4222840311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108760932328E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173021 -0.000005352 0.000128068 2 6 0.000368231 -0.000061491 0.000342079 3 6 0.000279526 -0.000067309 0.000292120 4 6 0.000154151 -0.000056226 0.000180822 5 1 0.000067934 -0.000000160 0.000075431 6 1 0.000019993 0.000001149 0.000013581 7 6 0.000619586 -0.000089491 0.000610221 8 6 0.000307798 -0.000087303 0.000323932 9 1 0.000009781 -0.000002726 0.000012060 10 6 0.000369938 -0.000113436 0.000364379 11 6 0.000551818 -0.000099726 0.000549797 12 1 0.000018711 -0.000008084 0.000020451 13 1 0.000027422 -0.000010655 0.000025178 14 1 0.000058272 -0.000007417 0.000056943 15 16 -0.001557982 0.000115733 -0.001608444 16 8 -0.001263781 0.000211049 -0.001432502 17 8 -0.000203236 0.000291460 0.000042081 18 1 -0.000008305 -0.000004166 -0.000006291 19 1 0.000007122 -0.000005849 0.000010092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608444 RMS 0.000444680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004594819 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.57949 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801208 -0.481184 -0.833419 2 6 0 1.757558 -0.415315 0.009835 3 6 0 1.217830 0.872864 0.522281 4 6 0 1.726332 2.066565 0.173386 5 1 0 1.482329 -2.586152 0.053335 6 1 0 3.194151 -1.411209 -1.218345 7 6 0 1.093107 -1.651896 0.460825 8 6 0 0.073554 0.798124 1.448085 9 1 0 2.563978 2.187228 -0.497820 10 6 0 -0.465774 -0.376776 1.830895 11 6 0 0.053903 -1.638192 1.318094 12 1 0 -0.304289 1.747176 1.831127 13 1 0 -1.304325 -0.425862 2.526606 14 1 0 -0.433814 -2.553493 1.649334 15 16 0 -1.550119 0.363978 -0.983108 16 8 0 -0.934630 -0.730963 -1.623781 17 8 0 -2.784248 0.600959 -0.341895 18 1 0 3.331077 0.384901 -1.202071 19 1 0 1.344661 3.006681 0.542040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343362 0.000000 3 C 2.485650 1.487720 0.000000 4 C 2.942795 2.487459 1.343587 0.000000 5 H 2.637548 2.188647 3.500665 4.660657 0.000000 6 H 1.080518 2.136359 3.486060 4.023223 2.434748 7 C 2.441974 1.474456 2.528585 3.782928 1.091043 8 C 3.779151 2.525245 1.473793 2.442432 3.922154 9 H 2.699876 2.771508 2.140158 1.080152 4.925331 10 C 4.216946 2.874187 2.471556 3.677306 3.440373 11 C 3.676324 2.471722 2.879834 4.222866 2.130409 12 H 4.659346 3.499241 2.189600 2.640746 5.013011 13 H 5.305491 3.963506 3.473510 4.575448 4.306897 14 H 4.574264 3.473021 3.967127 5.309387 2.493969 15 S 4.435172 3.540334 3.191661 3.869291 4.355826 16 O 3.826688 3.164840 3.436703 4.258719 3.477949 17 O 5.710512 4.667391 4.103335 4.770624 5.340184 18 H 1.080171 2.141267 2.770797 2.700942 3.717669 19 H 4.022265 3.487661 2.137675 1.079535 5.615831 6 7 8 9 10 6 H 0.000000 7 C 2.700357 0.000000 8 C 4.661451 2.831390 0.000000 9 H 3.723576 4.221532 3.452299 0.000000 10 C 4.874727 2.435803 1.348261 4.601785 0.000000 11 C 4.043044 1.347236 2.439860 4.922587 1.457463 12 H 5.613712 3.922262 1.090957 3.720833 2.130082 13 H 5.935643 3.393862 2.135393 5.562299 1.090685 14 H 4.763458 2.134695 3.395771 6.005952 2.184510 15 S 5.070968 3.624270 2.955588 4.526096 3.105339 16 O 4.204039 3.050478 3.576437 4.692961 3.504291 17 O 6.368535 4.555612 3.377860 5.580689 3.324500 18 H 1.801394 3.452864 4.219661 2.081537 4.918853 19 H 5.102677 4.666071 2.704506 1.799874 4.048037 11 12 13 14 15 11 C 0.000000 12 H 3.442705 0.000000 13 H 2.185184 2.491156 0.000000 14 H 1.088744 4.306458 2.460531 0.000000 15 S 3.446317 3.374203 3.605878 4.085037 0.000000 16 O 3.233402 4.298243 4.177975 3.779644 1.410030 17 O 3.977997 3.490850 3.387157 4.409093 1.410812 18 H 4.602609 4.926660 6.003943 5.562290 4.886149 19 H 4.882946 2.442772 4.768436 5.941768 4.205914 16 17 18 19 16 O 0.000000 17 O 2.615021 0.000000 18 H 4.429362 6.179303 0.000000 19 H 4.884254 4.859705 3.723104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694166 0.7890695 0.7692324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9622931677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111040210070E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170543 -0.000004767 0.000129259 2 6 0.000331650 -0.000052727 0.000305382 3 6 0.000256610 -0.000059201 0.000265884 4 6 0.000156581 -0.000048909 0.000181459 5 1 0.000059346 -0.000000285 0.000064190 6 1 0.000019231 0.000001065 0.000013471 7 6 0.000550752 -0.000076015 0.000534828 8 6 0.000282138 -0.000078656 0.000294723 9 1 0.000010752 -0.000002298 0.000012868 10 6 0.000353901 -0.000103126 0.000348311 11 6 0.000510578 -0.000089433 0.000507062 12 1 0.000016728 -0.000007561 0.000018022 13 1 0.000027123 -0.000009816 0.000025520 14 1 0.000054306 -0.000006307 0.000052535 15 16 -0.001463937 0.000118803 -0.001516954 16 8 -0.001165068 0.000173017 -0.001280439 17 8 -0.000174726 0.000254872 0.000035747 18 1 -0.000004924 -0.000003570 -0.000003288 19 1 0.000008414 -0.000005085 0.000011421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516954 RMS 0.000410416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004744584 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.88270 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.804576 -0.481319 -0.831003 2 6 0 1.763531 -0.416172 0.015539 3 6 0 1.222552 0.871742 0.527249 4 6 0 1.729390 2.065721 0.176881 5 1 0 1.495496 -2.587674 0.066641 6 1 0 3.198488 -1.411173 -1.215327 7 6 0 1.103071 -1.653273 0.470663 8 6 0 0.078840 0.796589 1.453635 9 1 0 2.566565 2.186787 -0.494830 10 6 0 -0.459063 -0.378475 1.837501 11 6 0 0.063500 -1.639869 1.327393 12 1 0 -0.300635 1.745606 1.835062 13 1 0 -1.298101 -0.427952 2.532528 14 1 0 -0.421916 -2.555526 1.661075 15 16 0 -1.560193 0.364860 -0.993963 16 8 0 -0.950717 -0.728932 -1.641552 17 8 0 -2.787316 0.604620 -0.341029 18 1 0 3.331166 0.385264 -1.203163 19 1 0 1.346701 3.005707 0.544814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343374 0.000000 3 C 2.485643 1.487692 0.000000 4 C 2.942664 2.487366 1.343588 0.000000 5 H 2.637459 2.188578 3.500602 4.660574 0.000000 6 H 1.080509 2.136389 3.486056 4.023094 2.434702 7 C 2.441911 1.474369 2.528473 3.782790 1.091026 8 C 3.779187 2.525290 1.473743 2.442358 3.922232 9 H 2.699713 2.771414 2.140177 1.080146 4.925232 10 C 4.216969 2.874176 2.471363 3.677102 3.440466 11 C 3.676195 2.471538 2.879552 4.222590 2.130362 12 H 4.659338 3.499247 2.189546 2.640651 5.013054 13 H 5.305482 3.963453 3.473332 4.575279 4.306876 14 H 4.574171 3.472867 3.966863 5.309132 2.493937 15 S 4.449020 3.560371 3.211648 3.883962 4.379449 16 O 3.849744 3.195452 3.462507 4.277822 3.515225 17 O 5.717393 4.677538 4.111484 4.775320 5.357183 18 H 1.080170 2.141265 2.770783 2.700768 3.717587 19 H 4.022141 3.487568 2.137646 1.079536 5.615754 6 7 8 9 10 6 H 0.000000 7 C 2.700360 0.000000 8 C 4.661520 2.831449 0.000000 9 H 3.723406 4.221380 3.452237 0.000000 10 C 4.874823 2.435902 1.348135 4.601604 0.000000 11 C 4.043003 1.347173 2.439774 4.922309 1.457531 12 H 5.613731 3.922289 1.090927 3.720735 2.129983 13 H 5.935692 3.393865 2.135293 5.562139 1.090639 14 H 4.763460 2.134649 3.395653 6.005704 2.184504 15 S 5.084126 3.648419 2.977172 4.538577 3.127654 16 O 4.226467 3.087702 3.601026 4.710378 3.531056 17 O 6.376336 4.570780 3.387111 5.584885 3.336649 18 H 1.801371 3.452787 4.219643 2.081306 4.918818 19 H 5.102552 4.665935 2.704373 1.799877 4.047779 11 12 13 14 15 11 C 0.000000 12 H 3.442639 0.000000 13 H 2.185188 2.491134 0.000000 14 H 1.088761 4.306358 2.460427 0.000000 15 S 3.470448 3.390623 3.624001 4.107744 0.000000 16 O 3.266968 4.316572 4.199310 3.810961 1.409686 17 O 3.993558 3.495826 3.397248 4.426066 1.410545 18 H 4.602448 4.926593 6.003900 5.562170 4.895873 19 H 4.882664 2.442603 4.768228 5.941495 4.218050 16 17 18 19 16 O 0.000000 17 O 2.615878 0.000000 18 H 4.446138 6.182816 0.000000 19 H 4.899577 4.862102 3.722935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634763 0.7829865 0.7641389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5052855624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113130495016E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165477 -0.000003437 0.000127664 2 6 0.000299595 -0.000044770 0.000273804 3 6 0.000237595 -0.000051623 0.000244826 4 6 0.000155909 -0.000042189 0.000179220 5 1 0.000051751 -0.000000426 0.000054498 6 1 0.000018175 0.000001044 0.000012954 7 6 0.000488881 -0.000064252 0.000468609 8 6 0.000263174 -0.000070554 0.000274156 9 1 0.000011050 -0.000001901 0.000013015 10 6 0.000337333 -0.000092871 0.000332463 11 6 0.000469368 -0.000079428 0.000464141 12 1 0.000015685 -0.000006978 0.000016843 13 1 0.000026602 -0.000008942 0.000025577 14 1 0.000050038 -0.000005349 0.000047893 15 16 -0.001377887 0.000119485 -0.001432375 16 8 -0.001072168 0.000137279 -0.001143458 17 8 -0.000147641 0.000222225 0.000028802 18 1 -0.000002250 -0.000002934 -0.000000958 19 1 0.000009315 -0.000004378 0.000012327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432375 RMS 0.000379307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005031950 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.18590 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808097 -0.481420 -0.828413 2 6 0 1.769426 -0.416956 0.021110 3 6 0 1.227337 0.870685 0.532257 4 6 0 1.732675 2.064929 0.180620 5 1 0 1.507926 -2.589021 0.078998 6 1 0 3.202917 -1.411100 -1.212200 7 6 0 1.112694 -1.654540 0.480043 8 6 0 0.084258 0.795099 1.459314 9 1 0 2.569378 2.186395 -0.491596 10 6 0 -0.452104 -0.380147 1.844370 11 6 0 0.073078 -1.641480 1.336636 12 1 0 -0.296814 1.744067 1.839180 13 1 0 -1.291446 -0.430028 2.538930 14 1 0 -0.410071 -2.557482 1.672699 15 16 0 -1.570471 0.365788 -1.005170 16 8 0 -0.966841 -0.727222 -1.658828 17 8 0 -2.790289 0.608131 -0.340161 18 1 0 3.331688 0.385619 -1.203724 19 1 0 1.349116 3.004771 0.548014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343385 0.000000 3 C 2.485641 1.487666 0.000000 4 C 2.942546 2.487277 1.343589 0.000000 5 H 2.637389 2.188515 3.500534 4.660482 0.000000 6 H 1.080500 2.136416 3.486056 4.022976 2.434684 7 C 2.441855 1.474290 2.528365 3.782655 1.091009 8 C 3.779219 2.525331 1.473696 2.442295 3.922292 9 H 2.699568 2.771322 2.140196 1.080139 4.925124 10 C 4.216982 2.874165 2.471183 3.676917 3.440550 11 C 3.676071 2.471368 2.879290 4.222333 2.130323 12 H 4.659326 3.499249 2.189493 2.640568 5.013081 13 H 5.305458 3.963398 3.473163 4.575122 4.306855 14 H 4.574079 3.472723 3.966616 5.308893 2.493910 15 S 4.463279 3.580622 3.232079 3.899225 4.402595 16 O 3.873004 3.225773 3.488349 4.297332 3.551170 17 O 5.724285 4.687464 4.119632 4.780238 5.373279 18 H 1.080168 2.141263 2.770778 2.700617 3.717521 19 H 4.022028 3.487478 2.137616 1.079536 5.615666 6 7 8 9 10 6 H 0.000000 7 C 2.700367 0.000000 8 C 4.661581 2.831499 0.000000 9 H 3.723253 4.221231 3.452183 0.000000 10 C 4.874902 2.435993 1.348019 4.601437 0.000000 11 C 4.042961 1.347117 2.439691 4.922049 1.457591 12 H 5.613743 3.922308 1.090896 3.720648 2.129889 13 H 5.935720 3.393867 2.135197 5.561988 1.090594 14 H 4.763456 2.134607 3.395541 6.005468 2.184497 15 S 5.097591 3.672459 2.999353 4.551562 3.150721 16 O 4.249006 3.123965 3.625615 4.728259 3.557782 17 O 6.384064 4.585378 3.396482 5.589264 3.349026 18 H 1.801347 3.452716 4.219626 2.081115 4.918776 19 H 5.102436 4.665801 2.704253 1.799880 4.047543 11 12 13 14 15 11 C 0.000000 12 H 3.442571 0.000000 13 H 2.185189 2.491110 0.000000 14 H 1.088775 4.306259 2.460333 0.000000 15 S 3.494915 3.407666 3.643051 4.130741 0.000000 16 O 3.300015 4.335005 4.220766 3.841734 1.409365 17 O 4.008898 3.501042 3.407854 4.442764 1.410292 18 H 4.602292 4.926527 6.003841 5.562051 4.906218 19 H 4.882401 2.442452 4.768035 5.941239 4.230910 16 17 18 19 16 O 0.000000 17 O 2.616680 0.000000 18 H 4.463506 6.186587 0.000000 19 H 4.915443 4.864916 3.722786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576554 0.7769574 0.7589469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0513918519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115049931302E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158582 -0.000001638 0.000124214 2 6 0.000271324 -0.000037480 0.000246542 3 6 0.000221724 -0.000044525 0.000227964 4 6 0.000152963 -0.000035989 0.000174979 5 1 0.000044992 -0.000000576 0.000046097 6 1 0.000016919 0.000001056 0.000012161 7 6 0.000433109 -0.000053918 0.000410258 8 6 0.000249535 -0.000062843 0.000260322 9 1 0.000010844 -0.000001530 0.000012675 10 6 0.000320911 -0.000082915 0.000317474 11 6 0.000429083 -0.000069861 0.000422196 12 1 0.000015335 -0.000006302 0.000016619 13 1 0.000025960 -0.000008062 0.000025469 14 1 0.000045632 -0.000004559 0.000043219 15 16 -0.001299053 0.000117843 -0.001354042 16 8 -0.000985803 0.000104135 -0.001021334 17 8 -0.000121842 0.000193171 0.000021413 18 1 -0.000000137 -0.000002279 0.000000853 19 1 0.000009921 -0.000003728 0.000012918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354042 RMS 0.000351183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005472913 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.48910 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811737 -0.481476 -0.825679 2 6 0 1.775244 -0.417661 0.026566 3 6 0 1.232212 0.869701 0.537351 4 6 0 1.736154 2.064198 0.184571 5 1 0 1.519595 -2.590198 0.090400 6 1 0 3.207373 -1.410976 -1.209035 7 6 0 1.121954 -1.655694 0.488955 8 6 0 0.089885 0.793665 1.465228 9 1 0 2.572326 2.186063 -0.488221 10 6 0 -0.444908 -0.381772 1.851505 11 6 0 0.082568 -1.643007 1.345755 12 1 0 -0.292665 1.742564 1.843684 13 1 0 -1.284374 -0.432069 2.545815 14 1 0 -0.398405 -2.559340 1.684073 15 16 0 -1.580949 0.366740 -1.016738 16 8 0 -0.982967 -0.725862 -1.675601 17 8 0 -2.793146 0.611490 -0.339303 18 1 0 3.332609 0.385981 -1.203789 19 1 0 1.351879 3.003886 0.551612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343395 0.000000 3 C 2.485644 1.487644 0.000000 4 C 2.942438 2.487190 1.343591 0.000000 5 H 2.637335 2.188458 3.500464 4.660383 0.000000 6 H 1.080490 2.136441 3.486059 4.022867 2.434684 7 C 2.441805 1.474217 2.528263 3.782524 1.090991 8 C 3.779248 2.525370 1.473651 2.442240 3.922340 9 H 2.699437 2.771231 2.140213 1.080131 4.925009 10 C 4.216988 2.874155 2.471016 3.676748 3.440626 11 C 3.675954 2.471211 2.879045 4.222092 2.130290 12 H 4.659310 3.499248 2.189440 2.640495 5.013095 13 H 5.305425 3.963342 3.473001 4.574977 4.306835 14 H 4.573990 3.472588 3.966384 5.308668 2.493887 15 S 4.477908 3.601083 3.253004 3.915058 4.425224 16 O 3.896391 3.255777 3.514256 4.317209 3.585711 17 O 5.731129 4.697148 4.127796 4.785328 5.388431 18 H 1.080165 2.141261 2.770779 2.700486 3.717470 19 H 4.021923 3.487390 2.137585 1.079537 5.615569 6 7 8 9 10 6 H 0.000000 7 C 2.700375 0.000000 8 C 4.661637 2.831543 0.000000 9 H 3.723110 4.221083 3.452136 0.000000 10 C 4.874969 2.436078 1.347913 4.601282 0.000000 11 C 4.042919 1.347068 2.439610 4.921802 1.457644 12 H 5.613749 3.922320 1.090864 3.720571 2.129800 13 H 5.935735 3.393869 2.135107 5.561845 1.090549 14 H 4.763449 2.134567 3.395433 6.005244 2.184489 15 S 5.111289 3.696355 3.022269 4.564971 3.174536 16 O 4.271535 3.159206 3.650313 4.746502 3.584464 17 O 6.391637 4.599363 3.406081 5.593724 3.361612 18 H 1.801323 3.452652 4.219610 2.080953 4.918729 19 H 5.102327 4.665669 2.704144 1.799882 4.047326 11 12 13 14 15 11 C 0.000000 12 H 3.442503 0.000000 13 H 2.185188 2.491085 0.000000 14 H 1.088788 4.306162 2.460248 0.000000 15 S 3.519623 3.425578 3.663036 4.153882 0.000000 16 O 3.332433 4.353735 4.242347 3.871791 1.409064 17 O 4.023917 3.506731 3.418964 4.459035 1.410050 18 H 4.602144 4.926461 6.003770 5.561935 4.917154 19 H 4.882154 2.442316 4.767857 5.940997 4.244495 16 17 18 19 16 O 0.000000 17 O 2.617432 0.000000 18 H 4.481405 6.190562 0.000000 19 H 4.931835 4.868112 3.722653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519391 0.7709854 0.7536727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6007710024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116815725972E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150534 0.000000435 0.000119657 2 6 0.000246194 -0.000030770 0.000222886 3 6 0.000208330 -0.000037876 0.000214422 4 6 0.000148459 -0.000030248 0.000169463 5 1 0.000038934 -0.000000724 0.000038774 6 1 0.000015546 0.000001087 0.000011208 7 6 0.000382650 -0.000044773 0.000358616 8 6 0.000239992 -0.000055449 0.000251559 9 1 0.000010286 -0.000001185 0.000012013 10 6 0.000305147 -0.000073422 0.000303777 11 6 0.000390416 -0.000060822 0.000382120 12 1 0.000015486 -0.000005532 0.000017085 13 1 0.000025286 -0.000007198 0.000025300 14 1 0.000041231 -0.000003935 0.000038668 15 16 -0.001226671 0.000113971 -0.001281374 16 8 -0.000906400 0.000073790 -0.000913507 17 8 -0.000097275 0.000167406 0.000013778 18 1 0.000001550 -0.000001624 0.000002278 19 1 0.000010306 -0.000003129 0.000013277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281374 RMS 0.000325858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006067878 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.79231 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815462 -0.481475 -0.822825 2 6 0 1.780978 -0.418278 0.031919 3 6 0 1.237196 0.868797 0.542570 4 6 0 1.739799 2.063540 0.188710 5 1 0 1.530463 -2.591205 0.100827 6 1 0 3.211790 -1.410787 -1.205893 7 6 0 1.130818 -1.656727 0.497384 8 6 0 0.095788 0.792299 1.471474 9 1 0 2.575327 2.185804 -0.484796 10 6 0 -0.437482 -0.383333 1.858919 11 6 0 0.091904 -1.644434 1.354695 12 1 0 -0.288048 1.741109 1.848754 13 1 0 -1.276889 -0.434053 2.553198 14 1 0 -0.387036 -2.561078 1.695084 15 16 0 -1.591615 0.367694 -1.028667 16 8 0 -0.999064 -0.724877 -1.691873 17 8 0 -2.795859 0.614697 -0.338466 18 1 0 3.333903 0.386366 -1.203378 19 1 0 1.354970 3.003063 0.555590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343405 0.000000 3 C 2.485651 1.487624 0.000000 4 C 2.942337 2.487107 1.343592 0.000000 5 H 2.637294 2.188405 3.500393 4.660278 0.000000 6 H 1.080480 2.136462 3.486064 4.022762 2.434700 7 C 2.441761 1.474151 2.528167 3.782396 1.090974 8 C 3.779277 2.525407 1.473610 2.442193 3.922380 9 H 2.699315 2.771142 2.140230 1.080123 4.924887 10 C 4.216992 2.874146 2.470860 3.676593 3.440696 11 C 3.675845 2.471066 2.878814 4.221866 2.130261 12 H 4.659291 3.499245 2.189387 2.640431 5.013100 13 H 5.305386 3.963288 3.472847 4.574843 4.306815 14 H 4.573906 3.472463 3.966165 5.308454 2.493866 15 S 4.492860 3.621737 3.274456 3.931440 4.447271 16 O 3.919834 3.285437 3.540253 4.337422 3.618765 17 O 5.737867 4.706555 4.135979 4.790539 5.402578 18 H 1.080161 2.141258 2.770785 2.700367 3.717429 19 H 4.021824 3.487305 2.137554 1.079537 5.615465 6 7 8 9 10 6 H 0.000000 7 C 2.700386 0.000000 8 C 4.661689 2.831583 0.000000 9 H 3.722973 4.220939 3.452095 0.000000 10 C 4.875029 2.436159 1.347814 4.601139 0.000000 11 C 4.042881 1.347024 2.439533 4.921569 1.457693 12 H 5.613749 3.922329 1.090830 3.720501 2.129715 13 H 5.935740 3.393870 2.135020 5.561711 1.090505 14 H 4.763443 2.134530 3.395330 6.005029 2.184482 15 S 5.125144 3.720048 3.046035 4.578726 3.199097 16 O 4.293942 3.193367 3.675227 4.765016 3.611115 17 O 6.398973 4.612679 3.415999 5.598164 3.374390 18 H 1.801299 3.452594 4.219597 2.080810 4.918682 19 H 5.102222 4.665542 2.704045 1.799885 4.047126 11 12 13 14 15 11 C 0.000000 12 H 3.442435 0.000000 13 H 2.185183 2.491059 0.000000 14 H 1.088800 4.306069 2.460169 0.000000 15 S 3.544477 3.444577 3.683967 4.177026 0.000000 16 O 3.364131 4.372948 4.264082 3.900987 1.408784 17 O 4.038520 3.513098 3.430578 4.474740 1.409820 18 H 4.602004 4.926395 6.003695 5.561825 4.928651 19 H 4.881920 2.442194 4.767693 5.940767 4.258804 16 17 18 19 16 O 0.000000 17 O 2.618137 0.000000 18 H 4.499788 6.194690 0.000000 19 H 4.948748 4.871655 3.722532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463127 0.7650742 0.7483349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1536394732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118444086227E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141903 0.000002638 0.000114574 2 6 0.000223658 -0.000024563 0.000202228 3 6 0.000196841 -0.000031652 0.000203451 4 6 0.000142981 -0.000024928 0.000163244 5 1 0.000033461 -0.000000853 0.000032349 6 1 0.000014125 0.000001132 0.000010186 7 6 0.000336837 -0.000036642 0.000312727 8 6 0.000233487 -0.000048358 0.000246456 9 1 0.000009477 -0.000000867 0.000011159 10 6 0.000290395 -0.000064488 0.000291593 11 6 0.000353849 -0.000052350 0.000344511 12 1 0.000015979 -0.000004706 0.000018006 13 1 0.000024642 -0.000006369 0.000025125 14 1 0.000036944 -0.000003449 0.000034346 15 16 -0.001160039 0.000107992 -0.001213785 16 8 -0.000834147 0.000046396 -0.000819106 17 8 -0.000073856 0.000144632 0.000006043 18 1 0.000002919 -0.000000982 0.000003417 19 1 0.000010544 -0.000002583 0.000013476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213785 RMS 0.000303123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006815218 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.09550 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819244 -0.481404 -0.819871 2 6 0 1.786616 -0.418801 0.037172 3 6 0 1.242301 0.867982 0.547943 4 6 0 1.743583 2.062964 0.193012 5 1 0 1.540476 -2.592043 0.110243 6 1 0 3.216113 -1.410522 -1.202820 7 6 0 1.139245 -1.657633 0.505308 8 6 0 0.102022 0.791013 1.478131 9 1 0 2.578309 2.185628 -0.481402 10 6 0 -0.429828 -0.384810 1.866624 11 6 0 0.101026 -1.645747 1.363406 12 1 0 -0.282841 1.739712 1.854544 13 1 0 -1.268986 -0.435960 2.561104 14 1 0 -0.376065 -2.562682 1.705636 15 16 0 -1.602453 0.368622 -1.040948 16 8 0 -1.015108 -0.724288 -1.707661 17 8 0 -2.798401 0.617749 -0.337659 18 1 0 3.335552 0.386788 -1.202502 19 1 0 1.358372 3.002316 0.559931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343414 0.000000 3 C 2.485660 1.487608 0.000000 4 C 2.942242 2.487026 1.343593 0.000000 5 H 2.637263 2.188356 3.500323 4.660171 0.000000 6 H 1.080470 2.136481 3.486070 4.022660 2.434726 7 C 2.441723 1.474091 2.528076 3.782274 1.090956 8 C 3.779306 2.525444 1.473571 2.442153 3.922415 9 H 2.699198 2.771055 2.140247 1.080114 4.924762 10 C 4.216996 2.874139 2.470713 3.676451 3.440763 11 C 3.675745 2.470932 2.878597 4.221653 2.130236 12 H 4.659269 3.499239 2.189333 2.640374 5.013100 13 H 5.305344 3.963235 3.472700 4.574719 4.306796 14 H 4.573828 3.472346 3.965957 5.308252 2.493846 15 S 4.508084 3.642549 3.296446 3.948342 4.468644 16 O 3.943275 3.314728 3.566366 4.357947 3.650246 17 O 5.744441 4.715646 4.144174 4.795818 5.415647 18 H 1.080157 2.141255 2.770795 2.700257 3.717397 19 H 4.021729 3.487222 2.137522 1.079537 5.615357 6 7 8 9 10 6 H 0.000000 7 C 2.700398 0.000000 8 C 4.661740 2.831622 0.000000 9 H 3.722839 4.220800 3.452059 0.000000 10 C 4.875086 2.436236 1.347721 4.601007 0.000000 11 C 4.042847 1.346986 2.439460 4.921349 1.457737 12 H 5.613745 3.922336 1.090796 3.720439 2.129635 13 H 5.935740 3.393870 2.134937 5.561586 1.090461 14 H 4.763437 2.134494 3.395231 6.004823 2.184475 15 S 5.139079 3.743465 3.070734 4.592752 3.224389 16 O 4.316134 3.226392 3.700458 4.783719 3.637761 17 O 6.405995 4.625258 3.426305 5.602491 3.387347 18 H 1.801275 3.452541 4.219586 2.080679 4.918637 19 H 5.102120 4.665418 2.703954 1.799888 4.046941 11 12 13 14 15 11 C 0.000000 12 H 3.442369 0.000000 13 H 2.185177 2.491035 0.000000 14 H 1.088810 4.305979 2.460097 0.000000 15 S 3.569376 3.464843 3.705851 4.200035 0.000000 16 O 3.395039 4.392814 4.286017 3.929206 1.408521 17 O 4.052618 3.520312 3.442709 4.489755 1.409600 18 H 4.601874 4.926328 6.003617 5.561721 4.940680 19 H 4.881699 2.442084 4.767541 5.940548 4.273832 16 17 18 19 16 O 0.000000 17 O 2.618798 0.000000 18 H 4.518619 6.198925 0.000000 19 H 4.966181 4.875509 3.722418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407631 0.7592286 0.7429532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7102932664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119950087418E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133130 0.000004870 0.000109363 2 6 0.000203285 -0.000018821 0.000184070 3 6 0.000186788 -0.000025835 0.000194425 4 6 0.000136982 -0.000020004 0.000156743 5 1 0.000028483 -0.000000937 0.000026691 6 1 0.000012711 0.000001192 0.000009162 7 6 0.000295124 -0.000029374 0.000271801 8 6 0.000229123 -0.000041594 0.000243830 9 1 0.000008497 -0.000000576 0.000010226 10 6 0.000276836 -0.000056181 0.000280920 11 6 0.000319678 -0.000044429 0.000309730 12 1 0.000016694 -0.000003877 0.000019184 13 1 0.000024073 -0.000005591 0.000024971 14 1 0.000032851 -0.000003063 0.000030320 15 16 -0.001098418 0.000100082 -0.001150661 16 8 -0.000768992 0.000022015 -0.000737048 17 8 -0.000051581 0.000124583 -0.000001641 18 1 0.000004049 -0.000000368 0.000004352 19 1 0.000010685 -0.000002091 0.000013562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150661 RMS 0.000282740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007701270 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.39870 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823058 -0.481256 -0.816829 2 6 0 1.792141 -0.419222 0.042327 3 6 0 1.247533 0.867266 0.553490 4 6 0 1.747481 2.062481 0.197458 5 1 0 1.549575 -2.592710 0.118609 6 1 0 3.220296 -1.410173 -1.199854 7 6 0 1.147195 -1.658404 0.512702 8 6 0 0.108629 0.789820 1.485263 9 1 0 2.581209 2.185544 -0.478101 10 6 0 -0.421952 -0.386188 1.874634 11 6 0 0.109882 -1.646931 1.371846 12 1 0 -0.276949 1.738387 1.861177 13 1 0 -1.260656 -0.437769 2.569560 14 1 0 -0.365581 -2.564134 1.715650 15 16 0 -1.613437 0.369496 -1.053561 16 8 0 -1.031078 -0.724108 -1.722988 17 8 0 -2.800739 0.620650 -0.336891 18 1 0 3.337545 0.387258 -1.201165 19 1 0 1.362071 3.001655 0.564624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343423 0.000000 3 C 2.485671 1.487594 0.000000 4 C 2.942150 2.486948 1.343594 0.000000 5 H 2.637241 2.188312 3.500255 4.660064 0.000000 6 H 1.080459 2.136498 3.486077 4.022560 2.434759 7 C 2.441689 1.474036 2.527992 3.782157 1.090939 8 C 3.779336 2.525482 1.473534 2.442118 3.922446 9 H 2.699083 2.770970 2.140263 1.080105 4.924636 10 C 4.217000 2.874134 2.470577 3.676321 3.440825 11 C 3.675652 2.470807 2.878393 4.221452 2.130215 12 H 4.659246 3.499232 2.189279 2.640324 5.013097 13 H 5.305303 3.963183 3.472560 4.574604 4.306777 14 H 4.573756 3.472236 3.965761 5.308060 2.493828 15 S 4.523528 3.663469 3.318966 3.965730 4.489242 16 O 3.966669 3.343629 3.592616 4.378765 3.680071 17 O 5.750794 4.724372 4.152362 4.801116 5.427559 18 H 1.080152 2.141251 2.770807 2.700153 3.717372 19 H 4.021637 3.487141 2.137489 1.079537 5.615248 6 7 8 9 10 6 H 0.000000 7 C 2.700410 0.000000 8 C 4.661791 2.831660 0.000000 9 H 3.722705 4.220666 3.452027 0.000000 10 C 4.875140 2.436311 1.347636 4.600885 0.000000 11 C 4.042817 1.346952 2.439390 4.921141 1.457777 12 H 5.613739 3.922341 1.090762 3.720381 2.129561 13 H 5.935738 3.393871 2.134858 5.561469 1.090417 14 H 4.763434 2.134460 3.395138 6.004628 2.184468 15 S 5.153018 3.766516 3.096419 4.606977 3.250387 16 O 4.338033 3.258234 3.726095 4.802544 3.664438 17 O 6.412629 4.637033 3.437046 5.606621 3.400470 18 H 1.801251 3.452493 4.219580 2.080553 4.918595 19 H 5.102020 4.665300 2.703869 1.799892 4.046770 11 12 13 14 15 11 C 0.000000 12 H 3.442305 0.000000 13 H 2.185169 2.491013 0.000000 14 H 1.088819 4.305894 2.460031 0.000000 15 S 3.594218 3.486512 3.728691 4.222779 0.000000 16 O 3.425111 4.413483 4.308209 3.956364 1.408277 17 O 4.066131 3.528507 3.455368 4.503973 1.409390 18 H 4.601752 4.926262 6.003540 5.561625 4.953214 19 H 4.881490 2.441983 4.767400 5.940341 4.289572 16 17 18 19 16 O 0.000000 17 O 2.619416 0.000000 18 H 4.537874 6.203223 0.000000 19 H 4.984139 4.879642 3.722309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352792 0.7534546 0.7375481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2711090263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121347501646E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124535 0.000007063 0.000104289 2 6 0.000184748 -0.000013523 0.000168016 3 6 0.000177803 -0.000020421 0.000186837 4 6 0.000130772 -0.000015459 0.000150240 5 1 0.000023928 -0.000000937 0.000021703 6 1 0.000011342 0.000001276 0.000008184 7 6 0.000257093 -0.000022852 0.000235235 8 6 0.000226150 -0.000035207 0.000242696 9 1 0.000007403 -0.000000317 0.000009302 10 6 0.000264496 -0.000048536 0.000271574 11 6 0.000288028 -0.000037020 0.000277883 12 1 0.000017545 -0.000003109 0.000020449 13 1 0.000023603 -0.000004880 0.000024829 14 1 0.000029007 -0.000002733 0.000026624 15 16 -0.001041110 0.000090481 -0.001091250 16 8 -0.000710685 0.000000633 -0.000666118 17 8 -0.000030419 0.000107001 -0.000009193 18 1 0.000004992 0.000000197 0.000005136 19 1 0.000010768 -0.000001658 0.000013564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091250 RMS 0.000264445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008710384 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.70189 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826881 -0.481023 -0.813708 2 6 0 1.797535 -0.419532 0.047381 3 6 0 1.252891 0.866658 0.559222 4 6 0 1.751471 2.062100 0.202033 5 1 0 1.557703 -2.593204 0.125886 6 1 0 3.224300 -1.409732 -1.197020 7 6 0 1.154625 -1.659034 0.519541 8 6 0 0.115636 0.788732 1.492913 9 1 0 2.583977 2.185560 -0.474945 10 6 0 -0.413856 -0.387452 1.882959 11 6 0 0.118424 -1.647975 1.379984 12 1 0 -0.270301 1.737147 1.868742 13 1 0 -1.251893 -0.439465 2.578590 14 1 0 -0.355654 -2.565424 1.725068 15 16 0 -1.624537 0.370284 -1.066475 16 8 0 -1.046961 -0.724345 -1.737889 17 8 0 -2.802844 0.623402 -0.336171 18 1 0 3.339875 0.387783 -1.199364 19 1 0 1.366053 3.001091 0.569659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343432 0.000000 3 C 2.485684 1.487583 0.000000 4 C 2.942059 2.486873 1.343595 0.000000 5 H 2.637226 2.188272 3.500190 4.659957 0.000000 6 H 1.080449 2.136512 3.486085 4.022461 2.434796 7 C 2.441660 1.473985 2.527914 3.782046 1.090922 8 C 3.779369 2.525520 1.473500 2.442088 3.922475 9 H 2.698968 2.770888 2.140279 1.080096 4.924513 10 C 4.217007 2.874131 2.470449 3.676202 3.440886 11 C 3.675568 2.470691 2.878201 4.221263 2.130198 12 H 4.659222 3.499224 2.189225 2.640279 5.013091 13 H 5.305263 3.963134 3.472427 4.574499 4.306760 14 H 4.573690 3.472133 3.965576 5.307880 2.493810 15 S 4.539135 3.684436 3.341986 3.983565 4.508951 16 O 3.989984 3.372130 3.619023 4.399864 3.708176 17 O 5.756874 4.732685 4.160515 4.806381 5.438237 18 H 1.080147 2.141248 2.770821 2.700052 3.717352 19 H 4.021547 3.487064 2.137456 1.079536 5.615140 6 7 8 9 10 6 H 0.000000 7 C 2.700423 0.000000 8 C 4.661842 2.831697 0.000000 9 H 3.722570 4.220539 3.452000 0.000000 10 C 4.875193 2.436383 1.347556 4.600773 0.000000 11 C 4.042792 1.346921 2.439324 4.920945 1.457815 12 H 5.613731 3.922346 1.090727 3.720328 2.129491 13 H 5.935735 3.393871 2.134783 5.561360 1.090373 14 H 4.763432 2.134428 3.395051 6.004443 2.184463 15 S 5.166887 3.789106 3.123102 4.621334 3.277053 16 O 4.359583 3.288862 3.752215 4.821441 3.691187 17 O 6.418813 4.647937 3.448246 5.610475 3.413741 18 H 1.801228 3.452450 4.219578 2.080425 4.918557 19 H 5.101920 4.665187 2.703789 1.799896 4.046611 11 12 13 14 15 11 C 0.000000 12 H 3.442244 0.000000 13 H 2.185160 2.490993 0.000000 14 H 1.088828 4.305815 2.459969 0.000000 15 S 3.618901 3.509668 3.752473 4.245133 0.000000 16 O 3.454322 4.435080 4.330721 3.982404 1.408050 17 O 4.078988 3.537774 3.468568 4.517306 1.409191 18 H 4.601640 4.926198 6.003466 5.561534 4.966222 19 H 4.881292 2.441890 4.767271 5.940145 4.306009 16 17 18 19 16 O 0.000000 17 O 2.619993 0.000000 18 H 4.557540 6.207545 0.000000 19 H 5.002628 4.884018 3.722203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298537 0.7477589 0.7321393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8365249623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122648619983E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116326 0.000009171 0.000099490 2 6 0.000167799 -0.000008665 0.000153743 3 6 0.000169586 -0.000015409 0.000180260 4 6 0.000124569 -0.000011282 0.000143902 5 1 0.000019741 -0.000000813 0.000017324 6 1 0.000010043 0.000001391 0.000007280 7 6 0.000222424 -0.000016975 0.000202536 8 6 0.000223939 -0.000029248 0.000242234 9 1 0.000006236 -0.000000088 0.000008453 10 6 0.000253270 -0.000041580 0.000263229 11 6 0.000258904 -0.000030066 0.000248940 12 1 0.000018465 -0.000002464 0.000021666 13 1 0.000023233 -0.000004246 0.000024669 14 1 0.000025442 -0.000002415 0.000023263 15 16 -0.000987298 0.000079452 -0.001034747 16 8 -0.000658813 -0.000017838 -0.000605042 17 8 -0.000010465 0.000091672 -0.000016514 18 1 0.000005784 0.000000691 0.000005816 19 1 0.000010815 -0.000001286 0.000013498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034747 RMS 0.000247948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009810009 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.00508 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830699 -0.480699 -0.810514 2 6 0 1.802782 -0.419726 0.052328 3 6 0 1.258370 0.866164 0.565145 4 6 0 1.755536 2.061828 0.206723 5 1 0 1.564813 -2.593522 0.132048 6 1 0 3.228098 -1.409195 -1.194332 7 6 0 1.161503 -1.659515 0.525807 8 6 0 0.123056 0.787758 1.501105 9 1 0 2.586577 2.185684 -0.471965 10 6 0 -0.405550 -0.388590 1.891604 11 6 0 0.126617 -1.648868 1.387794 12 1 0 -0.262854 1.736002 1.877292 13 1 0 -1.242694 -0.441031 2.588208 14 1 0 -0.346341 -2.566539 1.733847 15 16 0 -1.635720 0.370958 -1.079649 16 8 0 -1.062754 -0.724999 -1.752406 17 8 0 -2.804686 0.626013 -0.335505 18 1 0 3.342537 0.388370 -1.197096 19 1 0 1.370308 3.000631 0.575026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343439 0.000000 3 C 2.485698 1.487574 0.000000 4 C 2.941970 2.486801 1.343597 0.000000 5 H 2.637217 2.188235 3.500129 4.659853 0.000000 6 H 1.080438 2.136524 3.486092 4.022361 2.434837 7 C 2.441635 1.473939 2.527842 3.781942 1.090905 8 C 3.779405 2.525560 1.473468 2.442063 3.922504 9 H 2.698853 2.770809 2.140295 1.080087 4.924392 10 C 4.217017 2.874131 2.470329 3.676093 3.440944 11 C 3.675491 2.470584 2.878020 4.221086 2.130183 12 H 4.659199 3.499215 2.189171 2.640238 5.013085 13 H 5.305226 3.963088 3.472300 4.574403 4.306743 14 H 4.573630 3.472037 3.965402 5.307709 2.493793 15 S 4.554849 3.705381 3.365461 4.001801 4.527667 16 O 4.013206 3.400228 3.645608 4.421239 3.734522 17 O 5.762639 4.740542 4.168605 4.811569 5.447617 18 H 1.080141 2.141244 2.770835 2.699952 3.717338 19 H 4.021458 3.486989 2.137423 1.079537 5.615034 6 7 8 9 10 6 H 0.000000 7 C 2.700436 0.000000 8 C 4.661895 2.831735 0.000000 9 H 3.722434 4.220420 3.451976 0.000000 10 C 4.875246 2.436454 1.347482 4.600670 0.000000 11 C 4.042771 1.346894 2.439262 4.920762 1.457850 12 H 5.613722 3.922352 1.090692 3.720279 2.129427 13 H 5.935733 3.393872 2.134711 5.561260 1.090330 14 H 4.763433 2.134396 3.394969 6.004269 2.184458 15 S 5.180620 3.811137 3.150762 4.635763 3.304326 16 O 4.380751 3.318267 3.778877 4.840374 3.718050 17 O 6.424495 4.657913 3.459908 5.613992 3.427139 18 H 1.801206 3.452411 4.219580 2.080294 4.918524 19 H 5.101821 4.665081 2.703713 1.799900 4.046463 11 12 13 14 15 11 C 0.000000 12 H 3.442186 0.000000 13 H 2.185149 2.490977 0.000000 14 H 1.088836 4.305741 2.459911 0.000000 15 S 3.643323 3.534346 3.777164 4.266983 0.000000 16 O 3.482671 4.457698 4.353613 4.007303 1.407840 17 O 4.091134 3.548162 3.482312 4.529687 1.409001 18 H 4.601536 4.926135 6.003397 5.561451 4.979672 19 H 4.881106 2.441802 4.767150 5.939960 4.323116 16 17 18 19 16 O 0.000000 17 O 2.620528 0.000000 18 H 4.577614 6.211856 0.000000 19 H 5.021658 4.888604 3.722097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244831 0.7421492 0.7267445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4070048590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123864099913E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108632 0.000011158 0.000095025 2 6 0.000152255 -0.000004246 0.000140979 3 6 0.000161901 -0.000010802 0.000174350 4 6 0.000118505 -0.000007460 0.000137813 5 1 0.000015886 -0.000000527 0.000013510 6 1 0.000008830 0.000001542 0.000006467 7 6 0.000190882 -0.000011664 0.000173324 8 6 0.000221959 -0.000023761 0.000241756 9 1 0.000005032 0.000000109 0.000007724 10 6 0.000242959 -0.000035337 0.000255480 11 6 0.000232198 -0.000023506 0.000222728 12 1 0.000019400 -0.000001990 0.000022726 13 1 0.000022954 -0.000003699 0.000024449 14 1 0.000022170 -0.000002072 0.000020228 15 16 -0.000936158 0.000067274 -0.000980266 16 8 -0.000612861 -0.000033524 -0.000552530 17 8 0.000008181 0.000078388 -0.000023547 18 1 0.000006437 0.000001094 0.000006415 19 1 0.000010839 -0.000000978 0.000013369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980266 RMS 0.000232942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010970827 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.30826 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834499 -0.480279 -0.807251 2 6 0 1.807865 -0.419799 0.057165 3 6 0 1.263961 0.865790 0.571253 4 6 0 1.759660 2.061670 0.211518 5 1 0 1.570875 -2.593661 0.137081 6 1 0 3.231674 -1.408557 -1.191797 7 6 0 1.167802 -1.659844 0.531488 8 6 0 0.130889 0.786906 1.509841 9 1 0 2.588984 2.185920 -0.469181 10 6 0 -0.397043 -0.389592 1.900561 11 6 0 0.134433 -1.649603 1.395260 12 1 0 -0.254590 1.734961 1.886844 13 1 0 -1.233065 -0.442460 2.598413 14 1 0 -0.337681 -2.567473 1.741964 15 16 0 -1.646947 0.371489 -1.093033 16 8 0 -1.078464 -0.726063 -1.766591 17 8 0 -2.806241 0.628493 -0.334900 18 1 0 3.345526 0.389024 -1.194360 19 1 0 1.374821 3.000282 0.580715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343447 0.000000 3 C 2.485712 1.487568 0.000000 4 C 2.941883 2.486733 1.343599 0.000000 5 H 2.637213 2.188201 3.500072 4.659752 0.000000 6 H 1.080428 2.136534 3.486100 4.022262 2.434880 7 C 2.441613 1.473898 2.527777 3.781844 1.090889 8 C 3.779441 2.525600 1.473439 2.442041 3.922533 9 H 2.698738 2.770733 2.140312 1.080077 4.924276 10 C 4.217029 2.874133 2.470218 3.675993 3.441001 11 C 3.675422 2.470484 2.877850 4.220919 2.130170 12 H 4.659175 3.499206 2.189118 2.640201 5.013080 13 H 5.305192 3.963044 3.472180 4.574314 4.306728 14 H 4.573576 3.471947 3.965238 5.307548 2.493776 15 S 4.570617 3.726234 3.389331 4.020390 4.545291 16 O 4.036338 3.427941 3.672392 4.442895 3.759107 17 O 5.768053 4.747906 4.176597 4.816640 5.455656 18 H 1.080134 2.141240 2.770850 2.699853 3.717329 19 H 4.021370 3.486917 2.137390 1.079537 5.614931 6 7 8 9 10 6 H 0.000000 7 C 2.700449 0.000000 8 C 4.661949 2.831774 0.000000 9 H 3.722296 4.220308 3.451956 0.000000 10 C 4.875300 2.436522 1.347413 4.600576 0.000000 11 C 4.042755 1.346869 2.439204 4.920589 1.457884 12 H 5.613713 3.922358 1.090658 3.720233 2.129368 13 H 5.935734 3.393872 2.134643 5.561167 1.090287 14 H 4.763437 2.134366 3.394892 6.004104 2.184454 15 S 5.194156 3.832518 3.179343 4.650211 3.332133 16 O 4.401531 3.346465 3.806129 4.859331 3.745070 17 O 6.429639 4.666919 3.472016 5.617122 3.440642 18 H 1.801185 3.452375 4.219585 2.080162 4.918496 19 H 5.101722 4.664982 2.703641 1.799906 4.046325 11 12 13 14 15 11 C 0.000000 12 H 3.442132 0.000000 13 H 2.185137 2.490965 0.000000 14 H 1.088843 4.305674 2.459858 0.000000 15 S 3.667387 3.560531 3.802708 4.288226 0.000000 16 O 3.510177 4.481406 4.376939 4.031067 1.407648 17 O 4.102528 3.559683 3.496591 4.541073 1.408822 18 H 4.601440 4.926073 6.003332 5.561374 4.993531 19 H 4.880930 2.441719 4.767038 5.939786 4.340860 16 17 18 19 16 O 0.000000 17 O 2.621024 0.000000 18 H 4.598103 6.216128 0.000000 19 H 5.041240 4.893364 3.721993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191685 0.7366325 0.7213794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9829924678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125002869506E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101506 0.000013002 0.000090888 2 6 0.000137979 -0.000000273 0.000129502 3 6 0.000154554 -0.000006598 0.000168805 4 6 0.000112654 -0.000003979 0.000131995 5 1 0.000012339 -0.000000056 0.000010228 6 1 0.000007716 0.000001730 0.000005753 7 6 0.000162277 -0.000006846 0.000147271 8 6 0.000219772 -0.000018778 0.000240704 9 1 0.000003819 0.000000279 0.000007140 10 6 0.000233301 -0.000029806 0.000247895 11 6 0.000207760 -0.000017295 0.000199017 12 1 0.000020299 -0.000001718 0.000023543 13 1 0.000022740 -0.000003244 0.000024121 14 1 0.000019188 -0.000001678 0.000017500 15 16 -0.000886859 0.000054230 -0.000926907 16 8 -0.000572240 -0.000046589 -0.000507333 17 8 0.000025387 0.000066963 -0.000030257 18 1 0.000006963 0.000001389 0.000006954 19 1 0.000010847 -0.000000736 0.000013181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926907 RMS 0.000219123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012167689 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.61145 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838276 -0.479761 -0.803917 2 6 0 1.812777 -0.419747 0.061888 3 6 0 1.269652 0.865541 0.577539 4 6 0 1.763832 2.061632 0.216409 5 1 0 1.575876 -2.593619 0.140992 6 1 0 3.235022 -1.407817 -1.189411 7 6 0 1.173509 -1.660015 0.536583 8 6 0 0.139125 0.786179 1.519107 9 1 0 2.591187 2.186273 -0.466595 10 6 0 -0.388352 -0.390454 1.909816 11 6 0 0.141853 -1.650175 1.402370 12 1 0 -0.245516 1.734029 1.897387 13 1 0 -1.223020 -0.443743 2.609190 14 1 0 -0.329695 -2.568218 1.749406 15 16 0 -1.658178 0.371849 -1.106571 16 8 0 -1.094112 -0.727525 -1.780500 17 8 0 -2.807490 0.630855 -0.334365 18 1 0 3.348839 0.389748 -1.191158 19 1 0 1.379580 3.000049 0.586713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343453 0.000000 3 C 2.485726 1.487564 0.000000 4 C 2.941797 2.486668 1.343601 0.000000 5 H 2.637215 2.188172 3.500018 4.659654 0.000000 6 H 1.080417 2.136542 3.486108 4.022164 2.434926 7 C 2.441595 1.473860 2.527717 3.781752 1.090874 8 C 3.779479 2.525640 1.473412 2.442023 3.922562 9 H 2.698625 2.770660 2.140328 1.080068 4.924163 10 C 4.217043 2.874138 2.470114 3.675901 3.441056 11 C 3.675359 2.470391 2.877690 4.220762 2.130160 12 H 4.659149 3.499196 2.189065 2.640168 5.013075 13 H 5.305160 3.963002 3.472067 4.574231 4.306714 14 H 4.573527 3.471863 3.965083 5.307396 2.493761 15 S 4.586386 3.746926 3.413524 4.039281 4.561746 16 O 4.059406 3.455304 3.699404 4.464850 3.781968 17 O 5.773094 4.754750 4.184463 4.821562 5.462334 18 H 1.080128 2.141237 2.770863 2.699757 3.717324 19 H 4.021283 3.486848 2.137357 1.079537 5.614830 6 7 8 9 10 6 H 0.000000 7 C 2.700462 0.000000 8 C 4.662003 2.831814 0.000000 9 H 3.722159 4.220202 3.451940 0.000000 10 C 4.875355 2.436589 1.347349 4.600490 0.000000 11 C 4.042742 1.346848 2.439151 4.920427 1.457915 12 H 5.613703 3.922366 1.090625 3.720190 2.129315 13 H 5.935735 3.393873 2.134579 5.561081 1.090245 14 H 4.763443 2.134337 3.394821 6.003949 2.184452 15 S 5.207445 3.853165 3.208761 4.664634 3.360380 16 O 4.421944 3.373502 3.834003 4.878319 3.772287 17 O 6.434224 4.674932 3.484540 5.619833 3.454221 18 H 1.801166 3.452344 4.219592 2.080031 4.918471 19 H 5.101624 4.664887 2.703573 1.799911 4.046195 11 12 13 14 15 11 C 0.000000 12 H 3.442082 0.000000 13 H 2.185125 2.490958 0.000000 14 H 1.088850 4.305614 2.459808 0.000000 15 S 3.690999 3.588162 3.829025 4.308767 0.000000 16 O 3.536885 4.506242 4.400742 4.053730 1.407471 17 O 4.113145 3.572312 3.511385 4.551444 1.408653 18 H 4.601351 4.926011 6.003270 5.561303 5.007763 19 H 4.880763 2.441641 4.766933 5.939619 4.359199 16 17 18 19 16 O 0.000000 17 O 2.621482 0.000000 18 H 4.619030 6.220338 0.000000 19 H 5.061389 4.898266 3.721891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139147 0.7312148 0.7160561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5648668509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126072117344E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094952 0.000014683 0.000087040 2 6 0.000124865 0.000003258 0.000119117 3 6 0.000147397 -0.000002800 0.000163380 4 6 0.000107052 -0.000000825 0.000126434 5 1 0.000009084 0.000000610 0.000007445 6 1 0.000006708 0.000001955 0.000005140 7 6 0.000136465 -0.000002465 0.000124111 8 6 0.000217017 -0.000014310 0.000238641 9 1 0.000002629 0.000000423 0.000006708 10 6 0.000224014 -0.000024977 0.000240065 11 6 0.000185396 -0.000011401 0.000177533 12 1 0.000021119 -0.000001657 0.000024062 13 1 0.000022555 -0.000002880 0.000023641 14 1 0.000016488 -0.000001217 0.000015052 15 16 -0.000838599 0.000040625 -0.000873834 16 8 -0.000536332 -0.000057239 -0.000468289 17 8 0.000040994 0.000057210 -0.000036612 18 1 0.000007357 0.000001566 0.000007436 19 1 0.000010838 -0.000000557 0.000012931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873834 RMS 0.000206197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013384782 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.91464 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.842027 -0.479143 -0.800511 2 6 0 1.817513 -0.419568 0.066497 3 6 0 1.275435 0.865418 0.583991 4 6 0 1.768045 2.061715 0.221394 5 1 0 1.579826 -2.593391 0.143808 6 1 0 3.238147 -1.406972 -1.187166 7 6 0 1.178622 -1.660025 0.541098 8 6 0 0.147742 0.785580 1.528874 9 1 0 2.593187 2.186746 -0.464195 10 6 0 -0.379496 -0.391172 1.919345 11 6 0 0.148866 -1.650579 1.409119 12 1 0 -0.235655 1.733207 1.908878 13 1 0 -1.212582 -0.444879 2.620507 14 1 0 -0.322392 -2.568772 1.756176 15 16 0 -1.669374 0.372015 -1.120199 16 8 0 -1.109731 -0.729370 -1.794198 17 8 0 -2.808419 0.633118 -0.333907 18 1 0 3.352471 0.390543 -1.187496 19 1 0 1.384573 2.999934 0.593009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343460 0.000000 3 C 2.485740 1.487561 0.000000 4 C 2.941715 2.486606 1.343603 0.000000 5 H 2.637222 2.188145 3.499968 4.659556 0.000000 6 H 1.080407 2.136549 3.486115 4.022068 2.434977 7 C 2.441581 1.473825 2.527662 3.781663 1.090860 8 C 3.779515 2.525680 1.473387 2.442009 3.922591 9 H 2.698517 2.770592 2.140344 1.080058 4.924052 10 C 4.217057 2.874143 2.470017 3.675816 3.441110 11 C 3.675302 2.470304 2.877540 4.220611 2.130153 12 H 4.659121 3.499186 2.189012 2.640139 5.013072 13 H 5.305129 3.962963 3.471960 4.574155 4.306702 14 H 4.573484 3.471784 3.964937 5.307249 2.493746 15 S 4.602110 3.767390 3.437966 4.058425 4.576969 16 O 4.082453 3.482373 3.726681 4.487133 3.803177 17 O 5.777750 4.761063 4.192179 4.826311 5.467656 18 H 1.080122 2.141233 2.770876 2.699665 3.717326 19 H 4.021200 3.486782 2.137324 1.079539 5.614730 6 7 8 9 10 6 H 0.000000 7 C 2.700477 0.000000 8 C 4.662056 2.831854 0.000000 9 H 3.722025 4.220102 3.451926 0.000000 10 C 4.875408 2.436654 1.347291 4.600410 0.000000 11 C 4.042734 1.346828 2.439101 4.920272 1.457945 12 H 5.613690 3.922375 1.090593 3.720151 2.129269 13 H 5.935738 3.393873 2.134519 5.561000 1.090204 14 H 4.763453 2.134310 3.394756 6.003799 2.184451 15 S 5.220445 3.873006 3.238909 4.678998 3.388963 16 O 4.442035 3.399453 3.862527 4.897372 3.799740 17 O 6.438244 4.681948 3.497439 5.622107 3.467850 18 H 1.801147 3.452316 4.219598 2.079909 4.918447 19 H 5.101528 4.664797 2.703509 1.799917 4.046074 11 12 13 14 15 11 C 0.000000 12 H 3.442037 0.000000 13 H 2.185112 2.490956 0.000000 14 H 1.088858 4.305561 2.459761 0.000000 15 S 3.714073 3.617140 3.856016 4.328524 0.000000 16 O 3.562854 4.532225 4.425058 4.075347 1.407311 17 O 4.122978 3.586000 3.526661 4.560797 1.408493 18 H 4.601269 4.925945 6.003210 5.561238 5.022331 19 H 4.880603 2.441567 4.766834 5.939459 4.378086 16 17 18 19 16 O 0.000000 17 O 2.621901 0.000000 18 H 4.640425 6.224470 0.000000 19 H 5.082128 4.903283 3.721793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087301 0.7259003 0.7107840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1529062635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127077381142E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088954 0.000016189 0.000083428 2 6 0.000112821 0.000006354 0.000109650 3 6 0.000140318 0.000000588 0.000157874 4 6 0.000101711 0.000002021 0.000121097 5 1 0.000006122 0.000001459 0.000005134 6 1 0.000005805 0.000002210 0.000004619 7 6 0.000113305 0.000001523 0.000103590 8 6 0.000213417 -0.000010353 0.000235247 9 1 0.000001494 0.000000545 0.000006423 10 6 0.000214822 -0.000020824 0.000231648 11 6 0.000164909 -0.000005812 0.000157998 12 1 0.000021818 -0.000001799 0.000024249 13 1 0.000022367 -0.000002603 0.000022983 14 1 0.000014054 -0.000000687 0.000012858 15 16 -0.000790667 0.000026692 -0.000820380 16 8 -0.000504545 -0.000065640 -0.000434307 17 8 0.000054864 0.000048953 -0.000042597 18 1 0.000007626 0.000001619 0.000007867 19 1 0.000010805 -0.000000435 0.000012621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820380 RMS 0.000193907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014619653 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.21783 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845758 -0.478423 -0.797031 2 6 0 1.822073 -0.419259 0.070993 3 6 0 1.281299 0.865424 0.590596 4 6 0 1.772297 2.061922 0.226473 5 1 0 1.582749 -2.592975 0.145569 6 1 0 3.241062 -1.406022 -1.185045 7 6 0 1.183149 -1.659870 0.545048 8 6 0 0.156713 0.785108 1.539100 9 1 0 2.594997 2.187343 -0.461959 10 6 0 -0.370497 -0.391746 1.929115 11 6 0 0.155471 -1.650813 1.415505 12 1 0 -0.225047 1.732493 1.921259 13 1 0 -1.201781 -0.445870 2.632318 14 1 0 -0.315771 -2.569129 1.762281 15 16 0 -1.680494 0.371963 -1.133853 16 8 0 -1.125368 -0.731583 -1.807751 17 8 0 -2.809024 0.635299 -0.333536 18 1 0 3.356421 0.391409 -1.183379 19 1 0 1.389790 2.999940 0.599592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343465 0.000000 3 C 2.485753 1.487560 0.000000 4 C 2.941638 2.486547 1.343604 0.000000 5 H 2.637237 2.188122 3.499920 4.659457 0.000000 6 H 1.080398 2.136554 3.486121 4.021976 2.435035 7 C 2.441570 1.473793 2.527611 3.781577 1.090847 8 C 3.779548 2.525720 1.473365 2.441998 3.922620 9 H 2.698419 2.770528 2.140361 1.080048 4.923939 10 C 4.217070 2.874149 2.469927 3.675737 3.441164 11 C 3.675250 2.470222 2.877397 4.220465 2.130147 12 H 4.659088 3.499175 2.188962 2.640115 5.013071 13 H 5.305098 3.962926 3.471859 4.574084 4.306690 14 H 4.573445 3.471710 3.964799 5.307105 2.493732 15 S 4.617745 3.787567 3.462578 4.077771 4.590919 16 O 4.105543 3.509221 3.754270 4.509789 3.822844 17 O 5.782021 4.766843 4.199728 4.830876 5.471651 18 H 1.080116 2.141229 2.770886 2.699583 3.717334 19 H 4.021121 3.486719 2.137291 1.079540 5.614630 6 7 8 9 10 6 H 0.000000 7 C 2.700494 0.000000 8 C 4.662105 2.831895 0.000000 9 H 3.721898 4.220003 3.451916 0.000000 10 C 4.875459 2.436718 1.347237 4.600336 0.000000 11 C 4.042729 1.346811 2.439055 4.920122 1.457973 12 H 5.613673 3.922385 1.090563 3.720116 2.129228 13 H 5.935739 3.393874 2.134464 5.560924 1.090164 14 H 4.763466 2.134284 3.394695 6.003652 2.184450 15 S 5.233122 3.891980 3.269664 4.693279 3.417766 16 O 4.461876 3.424417 3.891721 4.916543 3.827464 17 O 6.441708 4.687980 3.510670 5.623946 3.481498 18 H 1.801130 3.452292 4.219600 2.079806 4.918422 19 H 5.101435 4.664709 2.703449 1.799924 4.045958 11 12 13 14 15 11 C 0.000000 12 H 3.441997 0.000000 13 H 2.185098 2.490960 0.000000 14 H 1.088865 4.305515 2.459717 0.000000 15 S 3.736526 3.647339 3.883563 4.347424 0.000000 16 O 3.588162 4.559360 4.449908 4.095992 1.407166 17 O 4.132032 3.600677 3.542378 4.569149 1.408344 18 H 4.601191 4.925871 6.003148 5.561178 5.037197 19 H 4.880447 2.441500 4.766741 5.939303 4.397470 16 17 18 19 16 O 0.000000 17 O 2.622284 0.000000 18 H 4.662337 6.228518 0.000000 19 H 5.103487 4.908390 3.721701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036258 0.7206908 0.7055696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7472729811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128022736118E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083462 0.000017510 0.000079989 2 6 0.000101773 0.000009023 0.000100953 3 6 0.000133248 0.000003573 0.000152149 4 6 0.000096627 0.000004578 0.000115939 5 1 0.000003452 0.000002465 0.000003258 6 1 0.000005007 0.000002488 0.000004185 7 6 0.000092668 0.000005158 0.000085479 8 6 0.000208782 -0.000006889 0.000230330 9 1 0.000000443 0.000000650 0.000006267 10 6 0.000205493 -0.000017298 0.000222386 11 6 0.000146107 -0.000000533 0.000140151 12 1 0.000022360 -0.000002121 0.000024097 13 1 0.000022139 -0.000002403 0.000022128 14 1 0.000011866 -0.000000094 0.000010895 15 16 -0.000742477 0.000012660 -0.000766113 16 8 -0.000476331 -0.000071964 -0.000404400 17 8 0.000066863 0.000042009 -0.000048189 18 1 0.000007771 0.000001553 0.000008245 19 1 0.000010746 -0.000000365 0.000012251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766113 RMS 0.000182044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015877681 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.52103 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849476 -0.477602 -0.793472 2 6 0 1.826464 -0.418820 0.075380 3 6 0 1.287236 0.865558 0.597339 4 6 0 1.776590 2.062254 0.231650 5 1 0 1.584684 -2.592365 0.146328 6 1 0 3.243784 -1.404965 -1.183032 7 6 0 1.187108 -1.659548 0.548454 8 6 0 0.166009 0.784760 1.549739 9 1 0 2.596636 2.188066 -0.459855 10 6 0 -0.361378 -0.392178 1.939088 11 6 0 0.161669 -1.650875 1.421528 12 1 0 -0.213740 1.731886 1.934458 13 1 0 -1.190655 -0.446718 2.644564 14 1 0 -0.309820 -2.569288 1.767735 15 16 0 -1.691498 0.371674 -1.147467 16 8 0 -1.141082 -0.734148 -1.821227 17 8 0 -2.809304 0.637420 -0.333263 18 1 0 3.360686 0.392346 -1.178819 19 1 0 1.395223 3.000067 0.606454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343470 0.000000 3 C 2.485765 1.487560 0.000000 4 C 2.941569 2.486491 1.343606 0.000000 5 H 2.637260 2.188101 3.499874 4.659355 0.000000 6 H 1.080388 2.136558 3.486126 4.021889 2.435103 7 C 2.441562 1.473764 2.527563 3.781490 1.090835 8 C 3.779575 2.525757 1.473344 2.441991 3.922649 9 H 2.698335 2.770469 2.140377 1.080038 4.923822 10 C 4.217080 2.874155 2.469842 3.675662 3.441216 11 C 3.675201 2.470145 2.877261 4.220321 2.130144 12 H 4.659047 3.499162 2.188912 2.640097 5.013071 13 H 5.305063 3.962889 3.471764 4.574018 4.306680 14 H 4.573410 3.471640 3.964667 5.306962 2.493720 15 S 4.633252 3.807399 3.487281 4.097275 4.603564 16 O 4.128759 3.535941 3.782229 4.532878 3.841099 17 O 5.785919 4.772104 4.207102 4.835257 5.474363 18 H 1.080110 2.141225 2.770895 2.699513 3.717350 19 H 4.021047 3.486659 2.137258 1.079542 5.614526 6 7 8 9 10 6 H 0.000000 7 C 2.700513 0.000000 8 C 4.662149 2.831935 0.000000 9 H 3.721782 4.219904 3.451910 0.000000 10 C 4.875507 2.436780 1.347188 4.600265 0.000000 11 C 4.042727 1.346796 2.439012 4.919974 1.458000 12 H 5.613648 3.922397 1.090534 3.720087 2.129194 13 H 5.935737 3.393875 2.134413 5.560852 1.090124 14 H 4.763483 2.134260 3.394639 6.003504 2.184451 15 S 5.245448 3.910036 3.300893 4.707461 3.446667 16 O 4.481556 3.448510 3.921605 4.935910 3.855497 17 O 6.444635 4.693058 3.524187 5.625364 3.495139 18 H 1.801114 3.452272 4.219594 2.079733 4.918392 19 H 5.101347 4.664620 2.703393 1.799932 4.045848 11 12 13 14 15 11 C 0.000000 12 H 3.441962 0.000000 13 H 2.185084 2.490969 0.000000 14 H 1.088872 4.305476 2.459676 0.000000 15 S 3.758280 3.678615 3.911535 4.365397 0.000000 16 O 3.612895 4.587642 4.475306 4.115748 1.407037 17 O 4.140322 3.616264 3.558488 4.576526 1.408204 18 H 4.601116 4.925786 6.003081 5.561121 5.052323 19 H 4.880293 2.441441 4.766653 5.939146 4.417300 16 17 18 19 16 O 0.000000 17 O 2.622632 0.000000 18 H 4.684826 6.232479 0.000000 19 H 5.125509 4.913574 3.721619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986147 0.7155858 0.7004172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3480181245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128911062926E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078424 0.000018640 0.000076664 2 6 0.000091656 0.000011293 0.000092914 3 6 0.000126146 0.000006160 0.000146106 4 6 0.000091785 0.000006863 0.000110916 5 1 0.000001076 0.000003593 0.000001779 6 1 0.000004310 0.000002778 0.000003826 7 6 0.000074423 0.000008464 0.000069560 8 6 0.000203018 -0.000003901 0.000223832 9 1 -0.000000498 0.000000742 0.000006224 10 6 0.000195854 -0.000014337 0.000212132 11 6 0.000128816 0.000004422 0.000123771 12 1 0.000022723 -0.000002593 0.000023610 13 1 0.000021833 -0.000002271 0.000021071 14 1 0.000009908 0.000000552 0.000009131 15 16 -0.000693600 -0.000001237 -0.000710893 16 8 -0.000451173 -0.000076405 -0.000377710 17 8 0.000076848 0.000036197 -0.000053325 18 1 0.000007796 0.000001380 0.000008566 19 1 0.000010655 -0.000000340 0.000011824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710893 RMS 0.000170455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017165913 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.82422 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853191 -0.476678 -0.789826 2 6 0 1.830695 -0.418247 0.079663 3 6 0 1.293241 0.865823 0.604206 4 6 0 1.780932 2.062713 0.236931 5 1 0 1.585682 -2.591554 0.146141 6 1 0 3.246338 -1.403801 -1.181104 7 6 0 1.190520 -1.659053 0.551339 8 6 0 0.175597 0.784535 1.560739 9 1 0 2.598135 2.188919 -0.457844 10 6 0 -0.352167 -0.392469 1.949221 11 6 0 0.167464 -1.650764 1.427186 12 1 0 -0.201785 1.731379 1.948393 13 1 0 -1.179247 -0.447427 2.657180 14 1 0 -0.304528 -2.569245 1.772550 15 16 0 -1.702344 0.371127 -1.160973 16 8 0 -1.156944 -0.737053 -1.834697 17 8 0 -2.809265 0.639501 -0.333102 18 1 0 3.365264 0.393353 -1.173822 19 1 0 1.400866 3.000315 0.613588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343475 0.000000 3 C 2.485775 1.487561 0.000000 4 C 2.941509 2.486438 1.343607 0.000000 5 H 2.637293 2.188084 3.499828 4.659245 0.000000 6 H 1.080380 2.136562 3.486131 4.021810 2.435183 7 C 2.441559 1.473737 2.527518 3.781400 1.090823 8 C 3.779593 2.525791 1.473326 2.441988 3.922678 9 H 2.698272 2.770414 2.140393 1.080029 4.923696 10 C 4.217083 2.874160 2.469763 3.675591 3.441268 11 C 3.675154 2.470072 2.877130 4.220177 2.130142 12 H 4.658995 3.499146 2.188865 2.640085 5.013073 13 H 5.305022 3.962852 3.471675 4.573955 4.306672 14 H 4.573379 3.471575 3.964540 5.306816 2.493711 15 S 4.648593 3.826833 3.511995 4.116893 4.614882 16 O 4.152196 3.562639 3.810625 4.556473 3.858094 17 O 5.789461 4.776865 4.214300 4.839461 5.475851 18 H 1.080105 2.141220 2.770901 2.699462 3.717376 19 H 4.020982 3.486602 2.137225 1.079545 5.614415 6 7 8 9 10 6 H 0.000000 7 C 2.700537 0.000000 8 C 4.662185 2.831975 0.000000 9 H 3.721681 4.219801 3.451907 0.000000 10 C 4.875548 2.436840 1.347143 4.600197 0.000000 11 C 4.042727 1.346782 2.438972 4.919824 1.458026 12 H 5.613614 3.922411 1.090507 3.720063 2.129166 13 H 5.935729 3.393876 2.134366 5.560783 1.090086 14 H 4.763505 2.134238 3.394588 6.003352 2.184453 15 S 5.257398 3.927125 3.332460 4.721533 3.475538 16 O 4.501181 3.471864 3.952200 4.955568 3.883869 17 O 6.447056 4.697220 3.537948 5.626387 3.508746 18 H 1.801099 3.452255 4.219576 2.079703 4.918354 19 H 5.101267 4.664529 2.703342 1.799940 4.045742 11 12 13 14 15 11 C 0.000000 12 H 3.441932 0.000000 13 H 2.185070 2.490986 0.000000 14 H 1.088880 4.305444 2.459637 0.000000 15 S 3.779258 3.710811 3.939791 4.382378 0.000000 16 O 3.637142 4.617061 4.501259 4.134702 1.406922 17 O 4.147872 3.632680 3.574935 4.582961 1.408073 18 H 4.601042 4.925685 6.003005 5.561067 5.067673 19 H 4.880139 2.441392 4.766569 5.938986 4.437523 16 17 18 19 16 O 0.000000 17 O 2.622948 0.000000 18 H 4.707965 6.236362 0.000000 19 H 5.148244 4.918828 3.721551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937112 0.7105830 0.6953295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9551041016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129744363937E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073787 0.000019581 0.000073403 2 6 0.000082405 0.000013176 0.000085433 3 6 0.000119009 0.000008365 0.000139718 4 6 0.000087187 0.000008887 0.000105998 5 1 -0.000001006 0.000004805 0.000000656 6 1 0.000003707 0.000003072 0.000003533 7 6 0.000058438 0.000011467 0.000055618 8 6 0.000196111 -0.000001357 0.000215793 9 1 -0.000001316 0.000000824 0.000006265 10 6 0.000185804 -0.000011880 0.000200836 11 6 0.000112879 0.000009041 0.000108674 12 1 0.000022892 -0.000003184 0.000022816 13 1 0.000021423 -0.000002196 0.000019825 14 1 0.000008160 0.000001237 0.000007548 15 16 -0.000643833 -0.000014866 -0.000654876 16 8 -0.000428645 -0.000079065 -0.000353448 17 8 0.000084762 0.000031338 -0.000057965 18 1 0.000007708 0.000001107 0.000008828 19 1 0.000010528 -0.000000352 0.000011344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654876 RMS 0.000159055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018503601 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.12742 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856916 -0.475650 -0.786089 2 6 0 1.834779 -0.417539 0.083848 3 6 0 1.299310 0.866217 0.611186 4 6 0 1.785332 2.063300 0.242326 5 1 0 1.585794 -2.590534 0.145071 6 1 0 3.248749 -1.402526 -1.179242 7 6 0 1.193411 -1.658382 0.553728 8 6 0 0.185445 0.784430 1.572049 9 1 0 2.599527 2.189905 -0.455884 10 6 0 -0.342891 -0.392622 1.959467 11 6 0 0.172860 -1.650475 1.432478 12 1 0 -0.189239 1.730969 1.962983 13 1 0 -1.167605 -0.448005 2.670091 14 1 0 -0.299880 -2.568996 1.776735 15 16 0 -1.712989 0.370307 -1.174304 16 8 0 -1.173032 -0.740289 -1.848224 17 8 0 -2.808919 0.641562 -0.333066 18 1 0 3.370156 0.394430 -1.168399 19 1 0 1.406719 3.000686 0.620990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343478 0.000000 3 C 2.485783 1.487562 0.000000 4 C 2.941461 2.486387 1.343608 0.000000 5 H 2.637338 2.188070 3.499781 4.659125 0.000000 6 H 1.080371 2.136564 3.486135 4.021740 2.435280 7 C 2.441560 1.473713 2.527472 3.781304 1.090812 8 C 3.779600 2.525822 1.473310 2.441989 3.922706 9 H 2.698234 2.770364 2.140409 1.080019 4.923556 10 C 4.217077 2.874163 2.469689 3.675521 3.441319 11 C 3.675107 2.470001 2.877004 4.220030 2.130142 12 H 4.658930 3.499126 2.188820 2.640082 5.013076 13 H 5.304971 3.962813 3.471591 4.573896 4.306665 14 H 4.573350 3.471513 3.964417 5.306664 2.493703 15 S 4.663731 3.845817 3.536644 4.136583 4.624857 16 O 4.175960 3.589428 3.839535 4.580658 3.873983 17 O 5.792675 4.781156 4.221331 4.843507 5.476182 18 H 1.080099 2.141215 2.770904 2.699433 3.717414 19 H 4.020926 3.486548 2.137192 1.079549 5.614295 6 7 8 9 10 6 H 0.000000 7 C 2.700567 0.000000 8 C 4.662211 2.832014 0.000000 9 H 3.721599 4.219691 3.451907 0.000000 10 C 4.875580 2.436899 1.347101 4.600129 0.000000 11 C 4.042728 1.346769 2.438935 4.919669 1.458051 12 H 5.613566 3.922425 1.090483 3.720048 2.129145 13 H 5.935711 3.393878 2.134323 5.560717 1.090049 14 H 4.763530 2.134217 3.394540 6.003190 2.184456 15 S 5.268948 3.943202 3.364225 4.735490 3.504247 16 O 4.520867 3.494613 3.983528 4.975626 3.912609 17 O 6.449005 4.700511 3.551914 5.627055 3.522292 18 H 1.801086 3.452243 4.219543 2.079730 4.918304 19 H 5.101194 4.664433 2.703297 1.799948 4.045639 11 12 13 14 15 11 C 0.000000 12 H 3.441906 0.000000 13 H 2.185056 2.491009 0.000000 14 H 1.088888 4.305418 2.459601 0.000000 15 S 3.799382 3.743766 3.968179 4.398296 0.000000 16 O 3.660992 4.647608 4.527761 4.152937 1.406821 17 O 4.154707 3.649845 3.591659 4.588488 1.407951 18 H 4.600967 4.925564 6.002914 5.561014 5.083206 19 H 4.879982 2.441354 4.766490 5.938820 4.458089 16 17 18 19 16 O 0.000000 17 O 2.623232 0.000000 18 H 4.731839 6.240179 0.000000 19 H 5.171752 4.924154 3.721500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889308 0.7056789 0.6903084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5684409079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130524090964E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069495 0.000020334 0.000070169 2 6 0.000073968 0.000014699 0.000078436 3 6 0.000111861 0.000010196 0.000132991 4 6 0.000082817 0.000010669 0.000101159 5 1 -0.000002796 0.000006061 -0.000000155 6 1 0.000003191 0.000003364 0.000003292 7 6 0.000044568 0.000014179 0.000043458 8 6 0.000188117 0.000000770 0.000206352 9 1 -0.000001996 0.000000901 0.000006367 10 6 0.000175317 -0.000009859 0.000188551 11 6 0.000098170 0.000013309 0.000094716 12 1 0.000022864 -0.000003865 0.000021748 13 1 0.000020895 -0.000002166 0.000018414 14 1 0.000006605 0.000001949 0.000006124 15 16 -0.000593131 -0.000028152 -0.000598555 16 8 -0.000408388 -0.000080004 -0.000330899 17 8 0.000090559 0.000027262 -0.000062020 18 1 0.000007516 0.000000749 0.000009032 19 1 0.000010367 -0.000000396 0.000010821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598555 RMS 0.000147816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019897746 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.43061 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860668 -0.474516 -0.782254 2 6 0 1.838730 -0.416694 0.087942 3 6 0 1.305443 0.866743 0.618266 4 6 0 1.789805 2.064016 0.247848 5 1 0 1.585076 -2.589297 0.143177 6 1 0 3.251045 -1.401139 -1.177424 7 6 0 1.195808 -1.657529 0.555642 8 6 0 0.195521 0.784442 1.583616 9 1 0 2.600853 2.191028 -0.453928 10 6 0 -0.333582 -0.392637 1.969775 11 6 0 0.177863 -1.650007 1.437395 12 1 0 -0.176155 1.730648 1.978147 13 1 0 -1.155782 -0.448454 2.683217 14 1 0 -0.295866 -2.568536 1.780296 15 16 0 -1.723389 0.369195 -1.187396 16 8 0 -1.189427 -0.743852 -1.861867 17 8 0 -2.808281 0.643621 -0.333170 18 1 0 3.375366 0.395576 -1.162557 19 1 0 1.412784 3.001180 0.628659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343481 0.000000 3 C 2.485790 1.487564 0.000000 4 C 2.941429 2.486340 1.343607 0.000000 5 H 2.637396 2.188058 3.499731 4.658991 0.000000 6 H 1.080363 2.136567 3.486138 4.021682 2.435397 7 C 2.441566 1.473691 2.527427 3.781199 1.090802 8 C 3.779593 2.525848 1.473297 2.441994 3.922734 9 H 2.698227 2.770319 2.140425 1.080009 4.923398 10 C 4.217060 2.874163 2.469619 3.675453 3.441370 11 C 3.675060 2.469933 2.876881 4.219876 2.130144 12 H 4.658847 3.499102 2.188776 2.640089 5.013081 13 H 5.304907 3.962773 3.471512 4.573840 4.306659 14 H 4.573324 3.471454 3.964296 5.306502 2.493698 15 S 4.678628 3.864298 3.561150 4.156306 4.633469 16 O 4.200164 3.616425 3.869038 4.605524 3.888926 17 O 5.795592 4.785010 4.228208 4.847423 5.475423 18 H 1.080095 2.141209 2.770904 2.699433 3.717465 19 H 4.020883 3.486497 2.137160 1.079554 5.614161 6 7 8 9 10 6 H 0.000000 7 C 2.700603 0.000000 8 C 4.662224 2.832053 0.000000 9 H 3.721540 4.219570 3.451912 0.000000 10 C 4.875601 2.436956 1.347064 4.600062 0.000000 11 C 4.042730 1.346758 2.438900 4.919506 1.458076 12 H 5.613503 3.922441 1.090461 3.720042 2.129129 13 H 5.935679 3.393879 2.134285 5.560652 1.090013 14 H 4.763560 2.134198 3.394496 6.003015 2.184460 15 S 5.280073 3.958219 3.396049 4.749328 3.532659 16 O 4.540736 3.516889 4.015609 4.996203 3.941739 17 O 6.450523 4.702979 3.566052 5.627414 3.535750 18 H 1.801073 3.452234 4.219490 2.079825 4.918239 19 H 5.101132 4.664330 2.703258 1.799957 4.045538 11 12 13 14 15 11 C 0.000000 12 H 3.441885 0.000000 13 H 2.185042 2.491040 0.000000 14 H 1.088896 4.305399 2.459567 0.000000 15 S 3.818568 3.777320 3.996545 4.413080 0.000000 16 O 3.684526 4.679271 4.554798 4.170525 1.406733 17 O 4.160852 3.667684 3.608598 4.593139 1.407836 18 H 4.600890 4.925417 6.002805 5.560961 5.098883 19 H 4.879818 2.441331 4.766415 5.938644 4.478948 16 17 18 19 16 O 0.000000 17 O 2.623487 0.000000 18 H 4.756540 6.243949 0.000000 19 H 5.196103 4.929563 3.721471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842900 0.7008691 0.6853559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1879331821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131251449914E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065501 0.000020907 0.000066933 2 6 0.000066297 0.000015882 0.000071875 3 6 0.000104746 0.000011667 0.000125973 4 6 0.000078679 0.000012217 0.000096399 5 1 -0.000004303 0.000007328 -0.000000697 6 1 0.000002756 0.000003648 0.000003098 7 6 0.000032666 0.000016621 0.000032880 8 6 0.000179160 0.000002501 0.000195728 9 1 -0.000002534 0.000000974 0.000006502 10 6 0.000164434 -0.000008204 0.000175401 11 6 0.000084590 0.000017218 0.000081798 12 1 0.000022646 -0.000004613 0.000020451 13 1 0.000020241 -0.000002171 0.000016870 14 1 0.000005227 0.000002680 0.000004841 15 16 -0.000541666 -0.000041096 -0.000542654 16 8 -0.000390098 -0.000079221 -0.000309430 17 8 0.000094263 0.000023812 -0.000065406 18 1 0.000007224 0.000000315 0.000009177 19 1 0.000010172 -0.000000464 0.000010261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542654 RMS 0.000136766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021363131 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.73381 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864460 -0.473274 -0.778315 2 6 0 1.842564 -0.415706 0.091949 3 6 0 1.311640 0.867402 0.625437 4 6 0 1.794369 2.064866 0.253510 5 1 0 1.583583 -2.587832 0.140514 6 1 0 3.253252 -1.399636 -1.175633 7 6 0 1.197736 -1.656486 0.557102 8 6 0 0.205792 0.784568 1.595389 9 1 0 2.602154 2.192294 -0.451928 10 6 0 -0.324271 -0.392516 1.980093 11 6 0 0.182471 -1.649355 1.441928 12 1 0 -0.162587 1.730412 1.993806 13 1 0 -1.143833 -0.448780 2.696476 14 1 0 -0.292479 -2.567859 1.783229 15 16 0 -1.733496 0.367775 -1.200182 16 8 0 -1.206217 -0.747738 -1.875678 17 8 0 -2.807370 0.645693 -0.333431 18 1 0 3.380897 0.396792 -1.156302 19 1 0 1.419067 3.001798 0.636597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343482 0.000000 3 C 2.485795 1.487567 0.000000 4 C 2.941413 2.486295 1.343606 0.000000 5 H 2.637470 2.188050 3.499677 4.658841 0.000000 6 H 1.080356 2.136568 3.486140 4.021637 2.435538 7 C 2.441577 1.473671 2.527380 3.781084 1.090793 8 C 3.779570 2.525868 1.473285 2.442003 3.922761 9 H 2.698256 2.770278 2.140440 1.079999 4.923218 10 C 4.217029 2.874160 2.469552 3.675384 3.441420 11 C 3.675011 2.469867 2.876759 4.219714 2.130149 12 H 4.658744 3.499073 2.188736 2.640107 5.013086 13 H 5.304826 3.962729 3.471438 4.573787 4.306656 14 H 4.573298 3.471398 3.964177 5.306328 2.493697 15 S 4.693243 3.882222 3.585438 4.176023 4.640699 16 O 4.224919 3.643744 3.899212 4.631166 3.903070 17 O 5.798246 4.788465 4.234953 4.851242 5.473644 18 H 1.080090 2.141203 2.770901 2.699465 3.717532 19 H 4.020853 3.486448 2.137127 1.079560 5.614012 6 7 8 9 10 6 H 0.000000 7 C 2.700646 0.000000 8 C 4.662223 2.832090 0.000000 9 H 3.721510 4.219436 3.451920 0.000000 10 C 4.875609 2.437012 1.347030 4.599993 0.000000 11 C 4.042732 1.346748 2.438868 4.919332 1.458099 12 H 5.613421 3.922458 1.090440 3.720046 2.129120 13 H 5.935630 3.393880 2.134251 5.560588 1.089978 14 H 4.763593 2.134181 3.394455 6.002824 2.184464 15 S 5.290746 3.972127 3.427794 4.763047 3.560633 16 O 4.560909 3.538817 4.048461 5.017424 3.971269 17 O 6.451652 4.704673 3.580332 5.627519 3.549092 18 H 1.801061 3.452230 4.219415 2.080003 4.918155 19 H 5.101082 4.664216 2.703225 1.799967 4.045439 11 12 13 14 15 11 C 0.000000 12 H 3.441869 0.000000 13 H 2.185029 2.491078 0.000000 14 H 1.088905 4.305387 2.459537 0.000000 15 S 3.836729 3.811312 4.024725 4.426649 0.000000 16 O 3.707813 4.712038 4.582343 4.187524 1.406658 17 O 4.166328 3.686126 3.625681 4.596938 1.407729 18 H 4.600809 4.925241 6.002672 5.560907 5.114663 19 H 4.879647 2.441325 4.766345 5.938454 4.500054 16 17 18 19 16 O 0.000000 17 O 2.623713 0.000000 18 H 4.782161 6.247697 0.000000 19 H 5.221366 4.935074 3.721468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798060 0.6961494 0.6804738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8135174621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131927655748E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061769 0.000021307 0.000063691 2 6 0.000059341 0.000016744 0.000065711 3 6 0.000097714 0.000012790 0.000118738 4 6 0.000074777 0.000013555 0.000091721 5 1 -0.000005541 0.000008578 -0.000001013 6 1 0.000002389 0.000003920 0.000002936 7 6 0.000022592 0.000018804 0.000023703 8 6 0.000169405 0.000003861 0.000184179 9 1 -0.000002928 0.000001044 0.000006656 10 6 0.000153255 -0.000006856 0.000161583 11 6 0.000072049 0.000020763 0.000069853 12 1 0.000022253 -0.000005408 0.000018970 13 1 0.000019463 -0.000002203 0.000015233 14 1 0.000004017 0.000003423 0.000003688 15 16 -0.000489778 -0.000053774 -0.000488087 16 8 -0.000373507 -0.000076678 -0.000288485 17 8 0.000095941 0.000020871 -0.000068017 18 1 0.000006843 -0.000000184 0.000009267 19 1 0.000009948 -0.000000557 0.000009673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489778 RMS 0.000125976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022919732 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.03700 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868308 -0.471920 -0.774265 2 6 0 1.846295 -0.414571 0.095875 3 6 0 1.317902 0.868196 0.632690 4 6 0 1.799043 2.065851 0.259328 5 1 0 1.581369 -2.586126 0.137132 6 1 0 3.255396 -1.398013 -1.173852 7 6 0 1.199218 -1.655245 0.558121 8 6 0 0.216228 0.784808 1.607317 9 1 0 2.603479 2.193707 -0.449835 10 6 0 -0.314994 -0.392259 1.990363 11 6 0 0.186682 -1.648512 1.446059 12 1 0 -0.148587 1.730256 2.009883 13 1 0 -1.131820 -0.448986 2.709778 14 1 0 -0.289719 -2.566957 1.785524 15 16 0 -1.743262 0.366032 -1.212601 16 8 0 -1.223480 -0.751950 -1.889694 17 8 0 -2.806207 0.647791 -0.333863 18 1 0 3.386755 0.398076 -1.149639 19 1 0 1.425577 3.002543 0.644810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343483 0.000000 3 C 2.485799 1.487569 0.000000 4 C 2.941416 2.486251 1.343604 0.000000 5 H 2.637560 2.188044 3.499619 4.658670 0.000000 6 H 1.080349 2.136570 3.486141 4.021608 2.435705 7 C 2.441592 1.473652 2.527331 3.780956 1.090784 8 C 3.779528 2.525883 1.473275 2.442017 3.922786 9 H 2.698325 2.770243 2.140455 1.079990 4.923012 10 C 4.216981 2.874152 2.469489 3.675315 3.441470 11 C 3.674959 2.469801 2.876639 4.219542 2.130155 12 H 4.658618 3.499038 2.188698 2.640138 5.013093 13 H 5.304725 3.962680 3.471369 4.573736 4.306654 14 H 4.573274 3.471344 3.964057 5.306139 2.493698 15 S 4.707534 3.899534 3.609430 4.195698 4.646524 16 O 4.250333 3.671489 3.930129 4.657676 3.916555 17 O 5.800675 4.791562 4.241589 4.855008 5.470912 18 H 1.080087 2.141196 2.770895 2.699536 3.717615 19 H 4.020839 3.486402 2.137095 1.079566 5.613843 6 7 8 9 10 6 H 0.000000 7 C 2.700698 0.000000 8 C 4.662205 2.832127 0.000000 9 H 3.721512 4.219284 3.451933 0.000000 10 C 4.875601 2.437066 1.346999 4.599921 0.000000 11 C 4.042732 1.346739 2.438837 4.919143 1.458122 12 H 5.613318 3.922475 1.090423 3.720063 2.129118 13 H 5.935562 3.393881 2.134221 5.560525 1.089944 14 H 4.763630 2.134167 3.394417 6.002611 2.184470 15 S 5.300937 3.984872 3.459322 4.776647 3.588026 16 O 4.581502 3.560506 4.082092 5.039416 4.001196 17 O 6.452436 4.705639 3.594728 5.627434 3.562285 18 H 1.801049 3.452230 4.219314 2.080273 4.918048 19 H 5.101045 4.664091 2.703201 1.799977 4.045340 11 12 13 14 15 11 C 0.000000 12 H 3.441857 0.000000 13 H 2.185017 2.491123 0.000000 14 H 1.088914 4.305380 2.459508 0.000000 15 S 3.853770 3.845582 4.052552 4.438915 0.000000 16 O 3.730902 4.745888 4.610351 4.203973 1.406596 17 O 4.171153 3.705108 3.642835 4.599904 1.407630 18 H 4.600721 4.925031 6.002510 5.560851 5.130503 19 H 4.879465 2.441338 4.766280 5.938249 4.521360 16 17 18 19 16 O 0.000000 17 O 2.623911 0.000000 18 H 4.808795 6.251450 0.000000 19 H 5.247612 4.940714 3.721493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754976 0.6915162 0.6756650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4452126753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132554118541E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058263 0.000021548 0.000060438 2 6 0.000053052 0.000017297 0.000059917 3 6 0.000090855 0.000013582 0.000111383 4 6 0.000071107 0.000014681 0.000087140 5 1 -0.000006525 0.000009788 -0.000001148 6 1 0.000002077 0.000004181 0.000002798 7 6 0.000014194 0.000020748 0.000015745 8 6 0.000159025 0.000004860 0.000172002 9 1 -0.000003183 0.000001114 0.000006797 10 6 0.000141917 -0.000005754 0.000147316 11 6 0.000060496 0.000023948 0.000058864 12 1 0.000021711 -0.000006231 0.000017361 13 1 0.000018571 -0.000002249 0.000013547 14 1 0.000002961 0.000004173 0.000002648 15 16 -0.000438014 -0.000066303 -0.000435855 16 8 -0.000358362 -0.000072281 -0.000267565 17 8 0.000095762 0.000018313 -0.000069783 18 1 0.000006387 -0.000000743 0.000009317 19 1 0.000009708 -0.000000670 0.000009076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438014 RMS 0.000115548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024619453 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.34019 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872229 -0.470454 -0.770102 2 6 0 1.849937 -0.413286 0.099723 3 6 0 1.324231 0.869129 0.640014 4 6 0 1.803849 2.066975 0.265319 5 1 0 1.578481 -2.584168 0.133074 6 1 0 3.257503 -1.396266 -1.172067 7 6 0 1.200276 -1.653799 0.558711 8 6 0 0.226796 0.785161 1.619350 9 1 0 2.604876 2.195272 -0.447600 10 6 0 -0.305790 -0.391864 2.000528 11 6 0 0.190491 -1.647473 1.449767 12 1 0 -0.134207 1.730175 2.026304 13 1 0 -1.119807 -0.449074 2.723032 14 1 0 -0.287588 -2.565821 1.787163 15 16 0 -1.752639 0.363952 -1.224594 16 8 0 -1.241292 -0.756490 -1.903935 17 8 0 -2.804817 0.649924 -0.334479 18 1 0 3.392946 0.399430 -1.142574 19 1 0 1.432328 3.003415 0.653304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343482 0.000000 3 C 2.485800 1.487571 0.000000 4 C 2.941441 2.486210 1.343601 0.000000 5 H 2.637669 2.188042 3.499556 4.658477 0.000000 6 H 1.080343 2.136572 3.486142 4.021595 2.435901 7 C 2.441613 1.473636 2.527279 3.780812 1.090776 8 C 3.779466 2.525891 1.473267 2.442036 3.922811 9 H 2.698440 2.770211 2.140469 1.079980 4.922775 10 C 4.216915 2.874140 2.469428 3.675244 3.441520 11 C 3.674902 2.469736 2.876518 4.219356 2.130163 12 H 4.658467 3.498996 2.188663 2.640183 5.013101 13 H 5.304601 3.962627 3.471303 4.573687 4.306654 14 H 4.573249 3.471292 3.963936 5.305931 2.493704 15 S 4.721461 3.916180 3.633056 4.215298 4.650918 16 O 4.276499 3.699747 3.961846 4.685137 3.929495 17 O 5.802918 4.794338 4.248144 4.858765 5.467290 18 H 1.080083 2.141188 2.770887 2.699648 3.717717 19 H 4.020841 3.486359 2.137063 1.079574 5.613652 6 7 8 9 10 6 H 0.000000 7 C 2.700758 0.000000 8 C 4.662168 2.832162 0.000000 9 H 3.721548 4.219113 3.451950 0.000000 10 C 4.875575 2.437119 1.346972 4.599846 0.000000 11 C 4.042731 1.346732 2.438808 4.918937 1.458145 12 H 5.613190 3.922494 1.090407 3.720093 2.129121 13 H 5.935470 3.393882 2.134195 5.560461 1.089912 14 H 4.763671 2.134154 3.394382 6.002375 2.184478 15 S 5.310617 3.996399 3.490500 4.790134 3.614698 16 O 4.602618 3.582045 4.116492 5.062294 4.031495 17 O 6.452919 4.705922 3.609212 5.627226 3.575292 18 H 1.801039 3.452235 4.219184 2.080647 4.917915 19 H 5.101023 4.663951 2.703184 1.799987 4.045243 11 12 13 14 15 11 C 0.000000 12 H 3.441850 0.000000 13 H 2.185005 2.491177 0.000000 14 H 1.088925 4.305379 2.459483 0.000000 15 S 3.869598 3.879977 4.079858 4.449789 0.000000 16 O 3.753821 4.780787 4.638760 4.219886 1.406546 17 O 4.175337 3.724566 3.659977 4.602045 1.407538 18 H 4.600626 4.924783 6.002317 5.560791 5.146361 19 H 4.879270 2.441373 4.766219 5.938024 4.542827 16 17 18 19 16 O 0.000000 17 O 2.624082 0.000000 18 H 4.836526 6.255240 0.000000 19 H 5.274903 4.946517 3.721551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713844 0.6869672 0.6709327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0831534193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133132554027E-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054954 0.000021639 0.000057187 2 6 0.000047394 0.000017566 0.000054479 3 6 0.000084212 0.000014055 0.000104002 4 6 0.000067700 0.000015618 0.000082694 5 1 -0.000007272 0.000010937 -0.000001135 6 1 0.000001823 0.000004426 0.000002681 7 6 0.000007320 0.000022465 0.000008858 8 6 0.000148246 0.000005506 0.000159494 9 1 -0.000003300 0.000001184 0.000006924 10 6 0.000130583 -0.000004833 0.000132861 11 6 0.000049880 0.000026772 0.000048784 12 1 0.000021035 -0.000007076 0.000015665 13 1 0.000017576 -0.000002308 0.000011854 14 1 0.000002054 0.000004930 0.000001716 15 16 -0.000386997 -0.000078824 -0.000386896 16 8 -0.000344438 -0.000065979 -0.000246297 17 8 0.000093932 0.000016077 -0.000070662 18 1 0.000005850 -0.000001352 0.000009322 19 1 0.000009446 -0.000000803 0.000008467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386997 RMS 0.000105599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026545368 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.64338 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876235 -0.468871 -0.765823 2 6 0 1.853504 -0.411846 0.103492 3 6 0 1.330632 0.870201 0.647400 4 6 0 1.808814 2.068239 0.271502 5 1 0 1.574971 -2.581946 0.128381 6 1 0 3.259594 -1.394392 -1.170267 7 6 0 1.200930 -1.652139 0.558880 8 6 0 0.237464 0.785625 1.631436 9 1 0 2.606399 2.196993 -0.445170 10 6 0 -0.296699 -0.391332 2.010525 11 6 0 0.193888 -1.646231 1.453026 12 1 0 -0.119502 1.730163 2.042994 13 1 0 -1.107865 -0.449045 2.736142 14 1 0 -0.286093 -2.564441 1.788123 15 16 0 -1.761584 0.361520 -1.236105 16 8 0 -1.259712 -0.761360 -1.918404 17 8 0 -2.803223 0.652103 -0.335289 18 1 0 3.399476 0.400852 -1.135113 19 1 0 1.439336 3.004416 0.662091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343480 0.000000 3 C 2.485800 1.487574 0.000000 4 C 2.941489 2.486171 1.343597 0.000000 5 H 2.637797 2.188043 3.499486 4.658260 0.000000 6 H 1.080337 2.136574 3.486142 4.021600 2.436130 7 C 2.441640 1.473621 2.527223 3.780651 1.090769 8 C 3.779381 2.525893 1.473260 2.442061 3.922834 9 H 2.698603 2.770184 2.140483 1.079971 4.922506 10 C 4.216827 2.874121 2.469369 3.675170 3.441570 11 C 3.674840 2.469671 2.876395 4.219155 2.130173 12 H 4.658288 3.498946 2.188631 2.640243 5.013109 13 H 5.304451 3.962567 3.471242 4.573641 4.306657 14 H 4.573223 3.471242 3.963813 5.305704 2.493714 15 S 4.734984 3.932108 3.656248 4.234798 4.653859 16 O 4.303493 3.728584 3.994399 4.713616 3.941990 17 O 5.805014 4.796835 4.254645 4.862564 5.462842 18 H 1.080081 2.141179 2.770876 2.699805 3.717838 19 H 4.020863 3.486318 2.137032 1.079584 5.613437 6 7 8 9 10 6 H 0.000000 7 C 2.700829 0.000000 8 C 4.662111 2.832196 0.000000 9 H 3.721623 4.218919 3.451971 0.000000 10 C 4.875530 2.437171 1.346947 4.599766 0.000000 11 C 4.042727 1.346725 2.438780 4.918712 1.458168 12 H 5.613037 3.922513 1.090393 3.720138 2.129130 13 H 5.935353 3.393883 2.134173 5.560398 1.089881 14 H 4.763715 2.134144 3.394348 6.002113 2.184486 15 S 5.319754 4.006655 3.521200 4.803521 3.640506 16 O 4.624345 3.603496 4.151633 5.086167 4.062118 17 O 6.453145 4.705562 3.623756 5.626969 3.588072 18 H 1.801028 3.452244 4.219024 2.081133 4.917754 19 H 5.101018 4.663796 2.703176 1.799998 4.045145 11 12 13 14 15 11 C 0.000000 12 H 3.441847 0.000000 13 H 2.184995 2.491238 0.000000 14 H 1.088936 4.305384 2.459461 0.000000 15 S 3.884116 3.914347 4.106472 4.459178 0.000000 16 O 3.776571 4.816684 4.667483 4.235254 1.406508 17 O 4.178885 3.744437 3.677017 4.603365 1.407453 18 H 4.600522 4.924494 6.002088 5.560727 5.162198 19 H 4.879061 2.441432 4.766164 5.937779 4.564421 16 17 18 19 16 O 0.000000 17 O 2.624225 0.000000 18 H 4.865421 6.259099 0.000000 19 H 5.303290 4.952520 3.721644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674871 0.6825010 0.6662811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7275953006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133665019081E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051824 0.000021596 0.000053957 2 6 0.000042323 0.000017566 0.000049382 3 6 0.000077874 0.000014232 0.000096693 4 6 0.000064546 0.000016357 0.000078411 5 1 -0.000007809 0.000012011 -0.000001021 6 1 0.000001607 0.000004658 0.000002577 7 6 0.000001828 0.000023967 0.000002893 8 6 0.000137226 0.000005812 0.000146928 9 1 -0.000003288 0.000001259 0.000007004 10 6 0.000119421 -0.000004038 0.000118462 11 6 0.000040191 0.000029235 0.000039636 12 1 0.000020254 -0.000007923 0.000013931 13 1 0.000016500 -0.000002369 0.000010198 14 1 0.000001289 0.000005693 0.000000880 15 16 -0.000337481 -0.000091447 -0.000342075 16 8 -0.000331472 -0.000057724 -0.000224386 17 8 0.000090731 0.000014080 -0.000070645 18 1 0.000005254 -0.000002012 0.000009299 19 1 0.000009183 -0.000000953 0.000007876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342075 RMS 0.000096253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028853647 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.94656 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880341 -0.467170 -0.761428 2 6 0 1.857011 -0.410247 0.107182 3 6 0 1.337107 0.871414 0.654839 4 6 0 1.813966 2.069645 0.277895 5 1 0 1.570882 -2.579447 0.123084 6 1 0 3.261691 -1.392386 -1.168447 7 6 0 1.201200 -1.650257 0.558630 8 6 0 0.248197 0.786199 1.643523 9 1 0 2.608108 2.198873 -0.442493 10 6 0 -0.287765 -0.390659 2.020291 11 6 0 0.196861 -1.644778 1.455806 12 1 0 -0.104524 1.730216 2.059880 13 1 0 -1.096066 -0.448901 2.749010 14 1 0 -0.285246 -2.562807 1.788374 15 16 0 -1.770057 0.358723 -1.247091 16 8 0 -1.278784 -0.766559 -1.933081 17 8 0 -2.801451 0.654332 -0.336298 18 1 0 3.406351 0.402341 -1.127262 19 1 0 1.446623 3.005544 0.671182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343477 0.000000 3 C 2.485798 1.487576 0.000000 4 C 2.941560 2.486133 1.343591 0.000000 5 H 2.637946 2.188048 3.499408 4.658016 0.000000 6 H 1.080332 2.136576 3.486142 4.021625 2.436391 7 C 2.441672 1.473607 2.527163 3.780471 1.090761 8 C 3.779273 2.525887 1.473256 2.442091 3.922857 9 H 2.698818 2.770161 2.140496 1.079962 4.922201 10 C 4.216718 2.874096 2.469311 3.675094 3.441621 11 C 3.674772 2.469605 2.876271 4.218938 2.130185 12 H 4.658079 3.498889 2.188603 2.640320 5.013119 13 H 5.304274 3.962501 3.471184 4.573595 4.306661 14 H 4.573197 3.471194 3.963686 5.305455 2.493728 15 S 4.748070 3.947276 3.678948 4.254181 4.655330 16 O 4.331365 3.758037 4.027800 4.743160 3.954108 17 O 5.807001 4.799090 4.261120 4.866459 5.457624 18 H 1.080079 2.141169 2.770863 2.700010 3.717980 19 H 4.020903 3.486279 2.137001 1.079594 5.613197 6 7 8 9 10 6 H 0.000000 7 C 2.700911 0.000000 8 C 4.662033 2.832229 0.000000 9 H 3.721736 4.218701 3.451997 0.000000 10 C 4.875464 2.437223 1.346924 4.599680 0.000000 11 C 4.042720 1.346718 2.438754 4.918465 1.458190 12 H 5.612855 3.922532 1.090382 3.720199 2.129144 13 H 5.935207 3.393885 2.134155 5.560333 1.089851 14 H 4.763763 2.134137 3.394317 6.001821 2.184495 15 S 5.328325 4.015594 3.551301 4.816830 3.665317 16 O 4.646745 3.624895 4.187461 5.111122 4.092990 17 O 6.453156 4.704598 3.638329 5.626741 3.600574 18 H 1.801019 3.452257 4.218831 2.081737 4.917563 19 H 5.101029 4.663624 2.703177 1.800010 4.045046 11 12 13 14 15 11 C 0.000000 12 H 3.441848 0.000000 13 H 2.184985 2.491306 0.000000 14 H 1.088948 4.305395 2.459441 0.000000 15 S 3.897234 3.948550 4.132232 4.466995 0.000000 16 O 3.799125 4.853505 4.696410 4.250041 1.406482 17 O 4.181797 3.764652 3.693858 4.603858 1.407375 18 H 4.600409 4.924162 6.001821 5.560659 5.177978 19 H 4.878836 2.441517 4.766114 5.937511 4.586117 16 17 18 19 16 O 0.000000 17 O 2.624341 0.000000 18 H 4.895524 6.263061 0.000000 19 H 5.332804 4.958765 3.721774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638274 0.6781174 0.6617144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3789292811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134153880280E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048849 0.000021429 0.000050756 2 6 0.000037797 0.000017310 0.000044628 3 6 0.000071882 0.000014124 0.000089544 4 6 0.000061669 0.000016919 0.000074334 5 1 -0.000008147 0.000012997 -0.000000827 6 1 0.000001427 0.000004877 0.000002479 7 6 -0.000002418 0.000025282 -0.000002269 8 6 0.000126177 0.000005777 0.000134564 9 1 -0.000003152 0.000001334 0.000007039 10 6 0.000108586 -0.000003325 0.000104335 11 6 0.000031383 0.000031349 0.000031394 12 1 0.000019386 -0.000008765 0.000012203 13 1 0.000015354 -0.000002423 0.000008613 14 1 0.000000662 0.000006460 0.000000135 15 16 -0.000290288 -0.000104237 -0.000301981 16 8 -0.000319191 -0.000047569 -0.000201672 17 8 0.000086515 0.000012295 -0.000069820 18 1 0.000004596 -0.000002712 0.000009253 19 1 0.000008913 -0.000001124 0.000007294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319191 RMS 0.000087628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031799759 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.24974 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884557 -0.465350 -0.756922 2 6 0 1.860468 -0.408485 0.110791 3 6 0 1.343661 0.872769 0.662320 4 6 0 1.819337 2.071192 0.284520 5 1 0 1.566263 -2.576662 0.117215 6 1 0 3.263811 -1.390247 -1.166605 7 6 0 1.201102 -1.648145 0.557964 8 6 0 0.258962 0.786882 1.655561 9 1 0 2.610064 2.200913 -0.439513 10 6 0 -0.279032 -0.389846 2.029760 11 6 0 0.199400 -1.643108 1.458077 12 1 0 -0.089332 1.730327 2.076887 13 1 0 -1.084487 -0.448642 2.761537 14 1 0 -0.285057 -2.560912 1.787885 15 16 0 -1.778033 0.355549 -1.257515 16 8 0 -1.298528 -0.772085 -1.947922 17 8 0 -2.799526 0.656619 -0.337507 18 1 0 3.413572 0.403894 -1.119033 19 1 0 1.454215 3.006800 0.680593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343472 0.000000 3 C 2.485794 1.487578 0.000000 4 C 2.941656 2.486096 1.343584 0.000000 5 H 2.638116 2.188056 3.499324 4.657745 0.000000 6 H 1.080327 2.136578 3.486142 4.021669 2.436687 7 C 2.441710 1.473596 2.527098 3.780272 1.090755 8 C 3.779141 2.525874 1.473253 2.442126 3.922878 9 H 2.699084 2.770142 2.140509 1.079953 4.921858 10 C 4.216586 2.874065 2.469255 3.675014 3.441672 11 C 3.674698 2.469539 2.876143 4.218704 2.130199 12 H 4.657841 3.498824 2.188577 2.640414 5.013129 13 H 5.304069 3.962427 3.471130 4.573552 4.306668 14 H 4.573169 3.471147 3.963556 5.305183 2.493746 15 S 4.760695 3.961653 3.701115 4.273449 4.655326 16 O 4.360134 3.788108 4.062028 4.773793 3.965894 17 O 5.808917 4.801141 4.267595 4.870506 5.451696 18 H 1.080077 2.141158 2.770847 2.700264 3.718142 19 H 4.020964 3.486242 2.136970 1.079606 5.612931 6 7 8 9 10 6 H 0.000000 7 C 2.701003 0.000000 8 C 4.661933 2.832261 0.000000 9 H 3.721891 4.218457 3.452028 0.000000 10 C 4.875375 2.437273 1.346904 4.599589 0.000000 11 C 4.042710 1.346713 2.438729 4.918195 1.458213 12 H 5.612645 3.922553 1.090372 3.720276 2.129164 13 H 5.935033 3.393886 2.134141 5.560267 1.089822 14 H 4.763814 2.134131 3.394287 6.001499 2.184506 15 S 5.336315 4.023182 3.580699 4.830101 3.689009 16 O 4.669852 3.646244 4.223890 5.137227 4.124007 17 O 6.452992 4.703066 3.652894 5.626624 3.612745 18 H 1.801009 3.452276 4.218604 2.082462 4.917341 19 H 5.101058 4.663434 2.703188 1.800022 4.044947 11 12 13 14 15 11 C 0.000000 12 H 3.441853 0.000000 13 H 2.184977 2.491382 0.000000 14 H 1.088960 4.305410 2.459425 0.000000 15 S 3.908876 3.982456 4.156983 4.473162 0.000000 16 O 3.821427 4.891145 4.725403 4.264185 1.406466 17 O 4.184068 3.785141 3.710395 4.603515 1.407304 18 H 4.600284 4.923785 6.001515 5.560584 5.193676 19 H 4.878595 2.441630 4.766069 5.937219 4.607907 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 4.926853 6.267155 0.000000 19 H 5.363455 4.965298 3.721942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604272 0.6738170 0.6572368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0376523404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altendoIRC.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134601732460E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046010 0.000021150 0.000047607 2 6 0.000033773 0.000016819 0.000040200 3 6 0.000066295 0.000013762 0.000082625 4 6 0.000059056 0.000017295 0.000070494 5 1 -0.000008310 0.000013882 -0.000000591 6 1 0.000001276 0.000005085 0.000002386 7 6 -0.000005548 0.000026420 -0.000006732 8 6 0.000115218 0.000005409 0.000122595 9 1 -0.000002898 0.000001412 0.000007015 10 6 0.000098221 -0.000002633 0.000090686 11 6 0.000023454 0.000033111 0.000024059 12 1 0.000018448 -0.000009584 0.000010515 13 1 0.000014160 -0.000002464 0.000007131 14 1 0.000000169 0.000007231 -0.000000529 15 16 -0.000246239 -0.000117056 -0.000266912 16 8 -0.000307270 -0.000035745 -0.000178167 17 8 0.000081647 0.000010669 -0.000068312 18 1 0.000003890 -0.000003448 0.000009189 19 1 0.000008648 -0.000001313 0.000006741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307270 RMS 0.000079819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035688495 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.55291 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55291 2 -0.01986 -14.24974 3 -0.01981 -13.94656 4 -0.01975 -13.64338 5 -0.01970 -13.34019 6 -0.01963 -13.03700 7 -0.01957 -12.73381 8 -0.01949 -12.43061 9 -0.01942 -12.12742 10 -0.01933 -11.82422 11 -0.01924 -11.52103 12 -0.01915 -11.21783 13 -0.01905 -10.91464 14 -0.01894 -10.61145 15 -0.01883 -10.30826 16 -0.01871 -10.00508 17 -0.01858 -9.70189 18 -0.01844 -9.39870 19 -0.01829 -9.09550 20 -0.01812 -8.79231 21 -0.01795 -8.48910 22 -0.01775 -8.18590 23 -0.01754 -7.88270 24 -0.01732 -7.57949 25 -0.01707 -7.27629 26 -0.01680 -6.97309 27 -0.01650 -6.66990 28 -0.01618 -6.36671 29 -0.01582 -6.06352 30 -0.01544 -5.76034 31 -0.01501 -5.45717 32 -0.01455 -5.15399 33 -0.01404 -4.85081 34 -0.01349 -4.54762 35 -0.01288 -4.24443 36 -0.01222 -3.94124 37 -0.01150 -3.63803 38 -0.01071 -3.33482 39 -0.00985 -3.03161 40 -0.00891 -2.72840 41 -0.00791 -2.42520 42 -0.00683 -2.12200 43 -0.00569 -1.81880 44 -0.00451 -1.51563 45 -0.00330 -1.21246 46 -0.00213 -0.90932 47 -0.00109 -0.60619 48 -0.00031 -0.30310 49 0.00000 0.00000 50 -0.00040 0.30316 51 -0.00176 0.60630 52 -0.00421 0.90947 53 -0.00771 1.21266 54 -0.01202 1.51584 55 -0.01677 1.81900 56 -0.02155 2.12210 57 -0.02595 2.42503 58 -0.02969 2.72758 59 -0.03265 3.02967 60 -0.03490 3.33167 61 -0.03654 3.63340 62 -0.03770 3.93457 63 -0.03853 4.23618 64 -0.03914 4.53822 65 -0.03957 4.84006 66 -0.03989 5.14172 67 -0.04012 5.44359 68 -0.04028 5.74588 69 -0.04040 6.04855 70 -0.04048 6.35114 71 -0.04052 6.65002 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884557 -0.465350 -0.756922 2 6 0 1.860468 -0.408485 0.110791 3 6 0 1.343661 0.872769 0.662320 4 6 0 1.819337 2.071192 0.284520 5 1 0 1.566263 -2.576662 0.117215 6 1 0 3.263811 -1.390247 -1.166605 7 6 0 1.201102 -1.648145 0.557964 8 6 0 0.258962 0.786882 1.655561 9 1 0 2.610064 2.200913 -0.439513 10 6 0 -0.279032 -0.389846 2.029760 11 6 0 0.199400 -1.643108 1.458077 12 1 0 -0.089332 1.730327 2.076887 13 1 0 -1.084487 -0.448642 2.761537 14 1 0 -0.285057 -2.560912 1.787885 15 16 0 -1.778033 0.355549 -1.257515 16 8 0 -1.298528 -0.772085 -1.947922 17 8 0 -2.799526 0.656619 -0.337507 18 1 0 3.413572 0.403894 -1.119033 19 1 0 1.454215 3.006800 0.680593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343472 0.000000 3 C 2.485794 1.487578 0.000000 4 C 2.941656 2.486096 1.343584 0.000000 5 H 2.638116 2.188056 3.499324 4.657745 0.000000 6 H 1.080327 2.136578 3.486142 4.021669 2.436687 7 C 2.441710 1.473596 2.527098 3.780272 1.090755 8 C 3.779141 2.525874 1.473253 2.442126 3.922878 9 H 2.699084 2.770142 2.140509 1.079953 4.921858 10 C 4.216586 2.874065 2.469255 3.675014 3.441672 11 C 3.674698 2.469539 2.876143 4.218704 2.130199 12 H 4.657841 3.498824 2.188577 2.640414 5.013129 13 H 5.304069 3.962427 3.471130 4.573552 4.306668 14 H 4.573169 3.471147 3.963556 5.305183 2.493746 15 S 4.760695 3.961653 3.701115 4.273449 4.655326 16 O 4.360134 3.788108 4.062028 4.773793 3.965894 17 O 5.808917 4.801141 4.267595 4.870506 5.451696 18 H 1.080077 2.141158 2.770847 2.700264 3.718142 19 H 4.020964 3.486242 2.136970 1.079606 5.612931 6 7 8 9 10 6 H 0.000000 7 C 2.701003 0.000000 8 C 4.661933 2.832261 0.000000 9 H 3.721891 4.218457 3.452028 0.000000 10 C 4.875375 2.437273 1.346904 4.599589 0.000000 11 C 4.042710 1.346713 2.438729 4.918195 1.458213 12 H 5.612645 3.922553 1.090372 3.720276 2.129164 13 H 5.935033 3.393886 2.134141 5.560267 1.089822 14 H 4.763814 2.134131 3.394287 6.001499 2.184506 15 S 5.336315 4.023182 3.580699 4.830101 3.689009 16 O 4.669852 3.646244 4.223890 5.137227 4.124007 17 O 6.452992 4.703066 3.652894 5.626624 3.612745 18 H 1.801009 3.452276 4.218604 2.082462 4.917341 19 H 5.101058 4.663434 2.703188 1.800022 4.044947 11 12 13 14 15 11 C 0.000000 12 H 3.441853 0.000000 13 H 2.184977 2.491382 0.000000 14 H 1.088960 4.305410 2.459425 0.000000 15 S 3.908876 3.982456 4.156983 4.473162 0.000000 16 O 3.821427 4.891145 4.725403 4.264185 1.406466 17 O 4.184068 3.785141 3.710395 4.603515 1.407304 18 H 4.600284 4.923785 6.001515 5.560584 5.193676 19 H 4.878595 2.441630 4.766069 5.937219 4.607907 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 4.926853 6.267155 0.000000 19 H 5.363455 4.965298 3.721942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604272 0.6738170 0.6572368 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 2 1PX -0.00077 0.00105 -0.08189 0.07374 -0.07966 3 1PY 0.00006 -0.00002 0.00971 -0.04144 -0.04782 4 1PZ 0.00038 -0.00049 0.06994 -0.06492 0.06303 5 2 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 6 1PX -0.00212 0.00080 -0.04964 -0.11772 0.07126 7 1PY 0.00019 0.00026 0.01428 -0.10813 -0.17648 8 1PZ 0.00053 0.00062 0.04398 0.09264 -0.07547 9 3 C 1S 0.00467 -0.00118 0.39662 -0.30005 -0.30263 10 1PX -0.00232 -0.00078 -0.01891 -0.12523 0.07421 11 1PY -0.00134 0.00104 -0.06324 -0.08136 -0.17604 12 1PZ -0.00016 0.00120 0.01039 0.10985 -0.07621 13 4 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 14 1PX -0.00081 -0.00015 -0.03608 0.01262 0.06913 15 1PY -0.00094 0.00051 -0.09951 0.10737 0.06285 16 1PZ 0.00014 0.00029 0.02736 -0.00637 -0.05985 17 5 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 18 6 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 19 7 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 20 1PX -0.00187 0.00047 -0.03543 -0.13770 0.02857 21 1PY 0.00173 -0.00090 0.10381 -0.04086 0.02274 22 1PZ 0.00027 0.00070 0.04342 0.11851 -0.02103 23 8 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 24 1PX -0.00165 -0.00189 0.04183 -0.10040 -0.02525 25 1PY -0.00223 0.00015 -0.09911 -0.14040 -0.01923 26 1PZ -0.00249 -0.00013 -0.05013 0.07807 0.02462 27 9 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09073 28 10 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 29 1PX -0.00008 -0.00101 0.09145 0.03972 -0.01565 30 1PY 0.00087 0.00148 0.01927 -0.03686 -0.14314 31 1PZ -0.00361 -0.00036 -0.08296 -0.04129 0.00113 32 11 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16979 33 1PX -0.00053 -0.00077 0.06145 0.00040 0.09576 34 1PY 0.00246 0.00022 0.09914 0.06867 -0.05846 35 1PZ -0.00161 0.00124 -0.04483 0.00679 -0.09172 36 12 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 37 13 H 1S 0.00247 0.00134 0.09713 0.14260 -0.06860 38 14 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 39 15 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 40 1PX -0.10949 -0.28315 0.00756 0.00229 -0.00481 41 1PY -0.17142 0.26803 0.00274 -0.00185 -0.00056 42 1PZ 0.04498 0.30359 0.00668 0.00211 -0.00137 43 1D 0 0.00119 0.01813 0.00015 0.00008 -0.00011 44 1D+1 -0.08018 -0.03572 0.00150 0.00074 -0.00067 45 1D-1 0.06866 -0.02885 -0.00139 -0.00046 -0.00007 46 1D+2 -0.00218 0.05794 0.00027 -0.00029 0.00042 47 1D-2 -0.05619 0.01296 0.00091 0.00027 -0.00020 48 16 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 49 1PX -0.10941 0.04763 0.00381 0.00064 -0.00008 50 1PY 0.19120 -0.15295 -0.00329 -0.00102 -0.00083 51 1PZ 0.13997 -0.07883 -0.00004 0.00078 -0.00017 52 17 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 53 1PX 0.17787 0.13668 -0.00015 -0.00020 -0.00061 54 1PY -0.08348 -0.02115 0.00093 -0.00027 -0.00065 55 1PZ 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1.15296 4 1PZ 1.03422 5 2 C 1S 1.09009 6 1PX 0.95822 7 1PY 0.94815 8 1PZ 0.95770 9 3 C 1S 1.09017 10 1PX 0.94946 11 1PY 0.95186 12 1PZ 0.94756 13 4 C 1S 1.12377 14 1PX 1.09461 15 1PY 1.06267 16 1PZ 1.09393 17 5 H 1S 0.84635 18 6 H 1S 0.84178 19 7 C 1S 1.11449 20 1PX 0.99374 21 1PY 1.04314 22 1PZ 0.99891 23 8 C 1S 1.11421 24 1PX 1.00763 25 1PY 1.05430 26 1PZ 1.01903 27 9 H 1S 0.84090 28 10 C 1S 1.10906 29 1PX 1.02452 30 1PY 0.97111 31 1PZ 1.01748 32 11 C 1S 1.10790 33 1PX 1.00827 34 1PY 1.03887 35 1PZ 1.00232 36 12 H 1S 0.84424 37 13 H 1S 0.84924 38 14 H 1S 0.84865 39 15 S 1S 1.90101 40 1PX 0.79690 41 1PY 0.85337 42 1PZ 0.76959 43 1D 0 0.06585 44 1D+1 0.14426 45 1D-1 0.13702 46 1D+2 0.06529 47 1D-2 0.12217 48 16 O 1S 1.86942 49 1PX 1.57193 50 1PY 1.59305 51 1PZ 1.53423 52 17 O 1S 1.86953 53 1PX 1.55154 54 1PY 1.62398 55 1PZ 1.53175 56 18 H 1S 0.84301 57 19 H 1S 0.84238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.954158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.374977 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846345 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841784 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.849236 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848653 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855457 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.568623 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576791 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843014 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.842380 Mulliken charges: 1 1 C -0.349391 2 C 0.045842 3 C 0.060947 4 C -0.374977 5 H 0.153655 6 H 0.158216 7 C -0.150287 8 C -0.195170 9 H 0.159097 10 C -0.122172 11 C -0.157368 12 H 0.155763 13 H 0.150764 14 H 0.151347 15 S 1.144543 16 O -0.568623 17 O -0.576791 18 H 0.156986 19 H 0.157620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034189 2 C 0.045842 3 C 0.060947 4 C -0.058260 7 C 0.003368 8 C -0.039407 10 C 0.028592 11 C -0.006021 15 S 1.144543 16 O -0.568623 17 O -0.576791 APT charges: 1 1 C -0.349391 2 C 0.045842 3 C 0.060947 4 C -0.374977 5 H 0.153655 6 H 0.158216 7 C -0.150287 8 C -0.195170 9 H 0.159097 10 C -0.122172 11 C -0.157368 12 H 0.155763 13 H 0.150764 14 H 0.151347 15 S 1.144543 16 O -0.568623 17 O -0.576791 18 H 0.156986 19 H 0.157620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034189 2 C 0.045842 3 C 0.060947 4 C -0.058260 7 C 0.003368 8 C -0.039407 10 C 0.028592 11 C -0.006021 15 S 1.144543 16 O -0.568623 17 O -0.576791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0531 Y= 0.8416 Z= -0.3466 Tot= 1.3919 N-N= 3.270376523404D+02 E-N=-5.827073222015D+02 KE=-3.416342672095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899455 2 O -1.119734 -0.875588 3 O -1.090491 -1.103850 4 O -1.013457 -1.021475 5 O -0.990742 -1.004166 6 O -0.903177 -0.910127 7 O -0.836601 -0.853449 8 O -0.767621 -0.773437 9 O -0.737152 -0.586229 10 O -0.720252 -0.732816 11 O -0.628630 -0.625178 12 O -0.606108 -0.578033 13 O -0.592474 -0.609938 14 O -0.561293 -0.382105 15 O -0.545649 -0.372391 16 O -0.541874 -0.361595 17 O -0.527693 -0.528167 18 O -0.524696 -0.497968 19 O -0.507594 -0.526198 20 O -0.493173 -0.492383 21 O -0.487289 -0.488951 22 O -0.448780 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265279 25 O -0.427027 -0.440968 26 O -0.400694 -0.421784 27 O -0.399171 -0.416797 28 O -0.353095 -0.240858 29 O -0.320004 -0.359340 30 V -0.029355 -0.311690 31 V -0.014825 -0.116574 32 V 0.015372 -0.078971 33 V 0.037404 -0.274233 34 V 0.038055 -0.270521 35 V 0.093560 -0.238307 36 V 0.111281 -0.001421 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153121 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202568 42 V 0.196309 -0.206991 43 V 0.198618 -0.221785 44 V 0.211317 -0.207368 45 V 0.214184 -0.223413 46 V 0.216849 -0.235455 47 V 0.219284 -0.235838 48 V 0.222206 -0.249778 49 V 0.224469 -0.210621 50 V 0.226506 -0.222577 51 V 0.227689 -0.233069 52 V 0.237955 -0.238593 53 V 0.304133 -0.042812 54 V 0.312100 -0.115233 55 V 0.315456 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416342672095D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.871 -4.334 93.113 -49.893 11.139 61.113 This type of calculation cannot be archived. ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:13:01 2018.