Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15480. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; -------------------------------------- Site B EXO IRC TS PM6 CALC ex 3 jjr115 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71873 -1.1394 -0.45119 C 1.56572 -1.55528 0.12468 C 0.58465 -0.60655 0.64644 C 0.88524 0.8154 0.51396 C 2.13011 1.19749 -0.14344 C 3.01033 0.27183 -0.59306 H 3.4579 -1.84864 -0.8241 H 1.3373 -2.61446 0.2362 C -0.63156 -1.04462 1.10565 C -0.04307 1.76549 0.85144 H 2.32735 2.26502 -0.24811 H 3.9472 0.55334 -1.0685 S -1.98382 -0.1685 -0.6039 O -1.45912 1.18651 -0.55393 H -0.8673 1.59239 1.53376 H 0.06611 2.80497 0.56486 H -0.88964 -2.09581 1.12527 H -1.2473 -0.46912 1.78907 O -3.25482 -0.65126 -0.16767 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 2.718728 -1.139397 -0.451191 2 6 0 1.565722 -1.555278 0.124677 3 6 0 0.584645 -0.606546 0.646436 4 6 0 0.885240 0.815401 0.513955 5 6 0 2.130113 1.197487 -0.143437 6 6 0 3.010326 0.271833 -0.593064 7 1 0 3.457896 -1.848639 -0.824097 8 1 0 1.337295 -2.614457 0.236198 9 6 0 -0.631558 -1.044616 1.105653 10 6 0 -0.043067 1.765492 0.851435 11 1 0 2.327349 2.265023 -0.248113 12 1 0 3.947202 0.553339 -1.068504 13 16 0 -1.983815 -0.168495 -0.603902 14 8 0 -1.459118 1.186510 -0.553928 15 1 0 -0.867295 1.592393 1.533764 16 1 0 0.066113 2.804971 0.564863 17 1 0 -0.889639 -2.095809 1.125274 18 1 0 -1.247298 -0.469121 1.789074 19 8 0 -3.254816 -0.651264 -0.167673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461108 0.000000 4 C 2.848582 2.496941 1.459398 0.000000 5 C 2.429446 2.822789 2.503379 1.458720 0.000000 6 C 1.448008 2.437287 2.862139 2.457020 1.354169 7 H 1.090162 2.136950 3.458444 3.937772 3.391930 8 H 2.134634 1.089255 2.183228 3.470652 3.911982 9 C 3.695560 2.459904 1.371836 2.471932 3.770156 10 C 4.214585 3.760837 2.462237 1.370518 2.456646 11 H 3.432855 3.913278 3.476082 2.182162 1.090638 12 H 2.180729 3.397263 3.948815 3.456655 2.138338 13 S 4.804153 3.879846 2.890021 3.232512 4.359167 14 O 4.782760 4.138546 2.972018 2.602712 3.612645 15 H 4.925676 4.220537 2.780434 2.171429 3.457370 16 H 4.860738 4.631885 3.451663 2.152196 2.710312 17 H 4.052194 2.705950 2.149582 3.463964 4.644817 18 H 4.604066 3.444276 2.163451 2.797078 4.233094 19 O 6.000157 4.913278 3.925078 4.444748 5.693499 6 7 8 9 10 6 C 0.000000 7 H 2.179472 0.000000 8 H 3.437641 2.491516 0.000000 9 C 4.228711 4.592823 2.663970 0.000000 10 C 3.693346 5.303404 4.633343 2.882300 0.000000 11 H 2.135007 4.304894 5.002408 4.641285 2.660340 12 H 1.087670 2.463464 4.306831 5.314646 4.591049 13 S 5.013527 5.699438 4.209308 2.349205 3.102388 14 O 4.562247 5.784648 4.784514 2.901205 2.077370 15 H 4.615541 6.008951 4.923564 2.681915 1.083922 16 H 4.052897 5.923638 5.576211 3.949496 1.083771 17 H 4.875258 4.770975 2.453301 1.082588 3.962489 18 H 4.934669 5.556130 3.700542 1.085078 2.706074 19 O 6.347052 6.850190 5.010461 2.942374 4.146640 11 12 13 14 15 11 H 0.000000 12 H 2.495361 0.000000 13 S 4.963339 5.992818 0.000000 14 O 3.948930 5.467540 1.453906 0.000000 15 H 3.719310 5.570531 2.986128 2.207590 0.000000 16 H 2.462856 4.774996 3.796013 2.489466 1.811178 17 H 5.590354 5.935122 2.811016 3.730636 3.710822 18 H 4.940018 6.016146 2.521739 2.876741 2.111735 19 O 6.298553 7.357420 1.427867 2.598295 3.691767 16 17 18 19 16 H 0.000000 17 H 5.024457 0.000000 18 H 3.734089 1.792948 0.000000 19 O 4.848787 3.058183 2.809299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112104 0.6909061 0.5919969 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137651349808 -2.153148286632 -0.852627423623 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 2.958785780234 -2.939049480502 0.235605385070 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 1.104818934961 -1.146205826997 1.221587002438 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 1.672861161876 1.540884578481 0.971234194627 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 C5 Shell 5 SP 6 bf 17 - 20 4.025330202099 2.262922477691 -0.271056647323 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 C6 Shell 6 SP 6 bf 21 - 24 5.688691710705 0.513689923881 -1.120728539274 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 H7 Shell 7 S 6 bf 25 - 25 6.534476436001 -3.493421428572 -1.557317636933 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 H8 Shell 8 S 6 bf 26 - 26 2.527121308877 -4.940607716206 0.446349533135 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 C9 Shell 9 SP 6 bf 27 - 30 -1.193471657033 -1.974038154030 2.089381368003 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 C10 Shell 10 SP 6 bf 31 - 34 -0.081384835365 3.336296369801 1.608978969953 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 H11 Shell 11 S 6 bf 35 - 35 4.398052225645 4.280273154687 -0.468865620009 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 H12 Shell 12 S 6 bf 36 - 36 7.459130771178 1.045659168645 -2.019179931893 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.748867048311 -0.318409404761 -1.141209391102 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 O14 Shell 14 SP 6 bf 46 - 49 -2.757333415564 2.242178953930 -1.046772217337 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 H15 Shell 15 S 6 bf 50 - 50 -1.638950026421 3.009186665924 2.898393912479 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 H16 Shell 16 S 6 bf 51 - 51 0.124935463823 5.300627000686 1.067436372600 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 H17 Shell 17 S 6 bf 52 - 52 -1.681174067134 -3.960505036837 2.126459684457 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 H18 Shell 18 S 6 bf 53 - 53 -2.357051626096 -0.886510213185 3.380859891466 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 O19 Shell 19 SP 6 bf 54 - 57 -6.150710852934 -1.230710600208 -0.316856049879 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3189386696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372776520078E-02 A.U. after 21 cycles NFock= 20 Conv=0.73D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59376 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21089 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29032 -0.16800 0.37553 -0.14885 2 1PX -0.00532 -0.08266 0.03737 -0.01597 0.09560 3 1PY 0.00230 0.06401 -0.03372 0.06205 0.10136 4 1PZ 0.00229 0.04142 -0.01942 0.00852 -0.04710 5 2 C 1S 0.02044 0.31346 -0.15244 0.15307 -0.36894 6 1PX -0.01011 0.00932 -0.02578 0.16204 0.04619 7 1PY 0.00878 0.11231 -0.04617 0.01503 -0.01341 8 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06749 0.38688 -0.10623 -0.27086 -0.31986 10 1PX -0.02935 0.04236 -0.05034 0.15112 0.04395 11 1PY 0.00788 0.04436 0.00585 -0.07190 0.19085 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00615 13 4 C 1S 0.04704 0.38661 -0.09400 -0.29622 0.27739 14 1PX -0.02076 0.01399 -0.05369 0.17129 0.05057 15 1PY -0.01161 -0.05880 0.02787 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07354 -0.03552 17 5 C 1S 0.01235 0.31326 -0.14649 0.12574 0.39194 18 1PX -0.00714 -0.03503 -0.00817 0.14048 -0.02505 19 1PY -0.00487 -0.10194 0.05339 -0.09070 0.00507 20 1PZ 0.00258 0.01689 0.00181 -0.06993 0.01298 21 6 C 1S 0.00692 0.28441 -0.16349 0.35598 0.19458 22 1PX -0.00475 -0.10050 0.04691 -0.03777 -0.05235 23 1PY -0.00079 -0.01983 0.01454 -0.06051 0.13275 24 1PZ 0.00206 0.05062 -0.02436 0.01932 0.02719 25 7 H 1S 0.00148 0.08374 -0.05257 0.14490 -0.06083 26 8 H 1S 0.00777 0.09557 -0.04694 0.04021 -0.16972 27 9 C 1S 0.09246 0.17709 -0.02950 -0.29948 -0.30798 28 1PX -0.01508 0.09344 -0.01918 -0.07317 -0.10423 29 1PY 0.02791 0.04499 0.00926 -0.06396 0.01427 30 1PZ -0.02721 -0.03523 0.00461 0.01834 0.03989 31 10 C 1S 0.03904 0.20252 0.00409 -0.35201 0.29779 32 1PX -0.00705 0.05691 -0.03672 -0.04906 0.08984 33 1PY -0.02377 -0.08027 0.00047 0.08843 -0.01649 34 1PZ -0.00397 -0.02790 -0.00590 0.00475 -0.03661 35 11 H 1S 0.00348 0.09742 -0.04405 0.02714 0.18068 36 12 H 1S 0.00115 0.08084 -0.05039 0.13529 0.07829 37 13 S 1S 0.62414 -0.03484 0.04114 0.03670 -0.00784 38 1PX -0.15317 0.15572 0.28710 -0.00748 -0.03910 39 1PY 0.12471 0.09553 0.32008 0.08972 0.01914 40 1PZ 0.11732 -0.01006 -0.05768 -0.04702 -0.01498 41 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 42 1D+1 -0.02965 0.01634 0.02716 -0.00320 -0.00484 43 1D-1 -0.01113 0.00665 0.01363 0.00006 0.00207 44 1D+2 0.00544 -0.02482 -0.07261 -0.01773 0.00298 45 1D-2 0.07481 -0.00616 0.00817 0.01074 0.00621 46 14 O 1S 0.40309 0.17254 0.59196 0.15126 0.03338 47 1PX -0.10524 0.01915 -0.04836 -0.06495 0.01666 48 1PY -0.21448 -0.04584 -0.17573 -0.05214 0.01447 49 1PZ 0.01631 0.01603 -0.00727 -0.04668 0.01551 50 15 H 1S 0.03051 0.07832 0.01712 -0.15478 0.09020 51 16 H 1S 0.00919 0.06776 0.00088 -0.12347 0.14048 52 17 H 1S 0.03372 0.05442 -0.01886 -0.10066 -0.13834 53 18 H 1S 0.05520 0.06381 -0.00566 -0.13605 -0.09490 54 19 O 1S 0.47646 -0.24429 -0.49693 -0.03436 0.04955 55 1PX 0.23619 -0.07420 -0.13656 -0.01028 0.00387 56 1PY 0.11710 -0.02572 -0.02516 0.01212 0.00986 57 1PZ -0.06830 0.03246 0.05103 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26574 0.10563 0.14536 -0.19178 2 1PX -0.08554 0.18382 0.14757 0.00133 -0.05212 3 1PY -0.16065 0.08746 0.17028 -0.11663 0.12764 4 1PZ 0.04255 -0.09420 -0.07209 -0.00366 0.02523 5 2 C 1S 0.26834 -0.20911 -0.29715 -0.04858 0.12730 6 1PX 0.17807 0.11896 0.02563 0.16419 -0.19341 7 1PY -0.03349 -0.05225 0.20078 -0.04619 0.03839 8 1PZ -0.08747 -0.06515 -0.00815 -0.09060 0.09392 9 3 C 1S -0.15309 -0.16656 0.20024 -0.16263 0.13018 10 1PX 0.14890 -0.23833 0.02312 -0.05170 0.10688 11 1PY 0.04240 -0.03096 0.31808 0.09729 -0.10793 12 1PZ -0.06093 0.10571 0.00153 0.00067 -0.07643 13 4 C 1S 0.10516 -0.20157 0.22715 0.13981 -0.15585 14 1PX -0.14443 -0.18321 -0.10333 0.08938 -0.12487 15 1PY 0.13545 0.11246 -0.28260 0.08300 -0.06006 16 1PZ 0.06298 0.08346 0.06119 -0.03755 0.06839 17 5 C 1S -0.29640 -0.17198 -0.28255 0.08113 -0.10916 18 1PX -0.14320 0.15736 -0.06828 -0.15529 0.19431 19 1PY 0.05001 -0.02311 -0.18796 0.05888 -0.06535 20 1PZ 0.07049 -0.08489 0.03769 0.08279 -0.10098 21 6 C 1S -0.25336 0.30969 0.09789 -0.16776 0.18875 22 1PX 0.03512 0.12681 0.06215 -0.05785 0.07493 23 1PY -0.20857 -0.13695 -0.22855 -0.06898 0.10498 24 1PZ -0.01927 -0.06666 -0.03096 0.02955 -0.03905 25 7 H 1S 0.15553 0.17755 0.05647 0.11264 -0.16633 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02139 0.06553 27 9 C 1S -0.32728 0.32719 -0.16772 0.10093 -0.24096 28 1PX -0.03949 -0.09166 0.07831 -0.16432 0.11448 29 1PY 0.00041 0.01056 0.15469 0.00902 0.03074 30 1PZ 0.01144 0.05287 -0.03178 0.01545 -0.11696 31 10 C 1S 0.37824 0.26296 -0.15398 -0.11632 0.20964 32 1PX 0.01653 -0.09879 0.03099 0.14310 -0.11436 33 1PY 0.00058 0.04044 -0.18319 -0.06411 0.09305 34 1PZ -0.00079 0.05378 0.00328 -0.01967 0.09792 35 11 H 1S -0.12272 -0.06709 -0.24894 0.04960 -0.06184 36 12 H 1S -0.12188 0.19839 0.04965 -0.12425 0.15279 37 13 S 1S -0.03711 0.01417 0.00802 0.41397 0.31690 38 1PX -0.04396 0.04525 -0.00496 0.07478 0.00699 39 1PY 0.01865 -0.04692 0.01636 -0.03753 -0.00530 40 1PZ -0.01787 0.06677 -0.02189 0.00015 -0.04347 41 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 42 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 43 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 44 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00242 45 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 46 14 O 1S 0.05049 -0.04615 -0.03677 -0.41150 -0.30338 47 1PX 0.03125 0.04678 -0.00924 -0.08626 -0.05601 48 1PY 0.03600 0.02006 -0.03595 -0.24661 -0.16205 49 1PZ 0.03225 0.06667 -0.02042 -0.03963 0.01663 50 15 H 1S 0.16104 0.18873 -0.07486 -0.11655 0.17113 51 16 H 1S 0.17367 0.12866 -0.17569 -0.08337 0.13066 52 17 H 1S -0.14468 0.15788 -0.17706 0.06747 -0.15043 53 18 H 1S -0.12880 0.21035 -0.07592 0.10790 -0.17718 54 19 O 1S 0.06762 -0.04544 0.00975 -0.41218 -0.29635 55 1PX -0.00663 0.01564 -0.00518 0.19170 0.15642 56 1PY 0.00847 -0.01254 0.00732 0.05162 0.06852 57 1PZ -0.00957 0.02528 -0.01154 -0.04637 -0.07749 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59376 -0.56143 -0.54490 1 1 C 1S 0.03268 -0.03114 0.18268 0.00425 -0.02843 2 1PX 0.27513 -0.12694 0.10999 0.00944 0.16890 3 1PY -0.18978 -0.27659 -0.12775 0.00340 -0.10029 4 1PZ -0.14158 0.06510 -0.05648 -0.09723 -0.02888 5 2 C 1S 0.00753 0.07971 -0.17719 -0.00422 0.00149 6 1PX -0.12522 0.20481 0.06591 -0.09686 -0.06546 7 1PY -0.25014 -0.18296 0.20863 0.02375 -0.07554 8 1PZ 0.05740 -0.09876 -0.03374 -0.08259 0.11028 9 3 C 1S 0.10298 -0.02737 0.21073 0.00372 0.03513 10 1PX -0.15024 -0.07586 -0.14927 -0.06070 0.17229 11 1PY -0.07304 0.27013 -0.03600 -0.01848 0.08699 12 1PZ 0.06408 0.05660 0.06071 -0.23558 0.05460 13 4 C 1S 0.09591 -0.01552 -0.21242 -0.01724 0.06749 14 1PX -0.11852 -0.18826 0.11581 -0.07700 0.14019 15 1PY 0.14138 -0.20253 -0.13187 -0.00401 -0.14852 16 1PZ 0.05580 0.10837 -0.04909 -0.23939 0.02310 17 5 C 1S 0.00206 0.07563 0.17457 0.00553 0.01399 18 1PX -0.00480 0.25130 0.03357 -0.08441 -0.05727 19 1PY 0.27970 0.06209 0.22375 0.04681 0.00824 20 1PZ 0.00070 -0.12407 -0.01629 -0.08633 0.08601 21 6 C 1S 0.04183 -0.02305 -0.19246 -0.01156 -0.01722 22 1PX 0.32490 -0.00233 -0.13978 0.00301 0.14032 23 1PY 0.04240 0.31659 -0.03664 -0.02899 0.02790 24 1PZ -0.16633 0.00452 0.07113 -0.09383 -0.02217 25 7 H 1S 0.25361 0.03094 0.21562 0.02947 0.12412 26 8 H 1S 0.17877 0.11330 -0.24416 -0.01023 0.07231 27 9 C 1S -0.07090 -0.06153 -0.02578 -0.06329 -0.01146 28 1PX 0.25879 -0.06943 0.28164 -0.06726 -0.09020 29 1PY 0.00769 0.30592 0.17542 -0.00282 -0.04036 30 1PZ -0.12395 0.06839 -0.11829 -0.26242 0.15578 31 10 C 1S -0.05903 -0.05714 0.02328 -0.05255 -0.03552 32 1PX 0.23427 -0.18028 -0.20863 -0.08209 -0.12989 33 1PY -0.11900 -0.26780 0.27714 -0.01631 0.03430 34 1PZ -0.09854 0.13160 0.08003 -0.24790 0.06088 35 11 H 1S 0.17839 0.10805 0.25044 0.03101 0.00005 36 12 H 1S 0.25657 0.03837 -0.20745 0.01934 0.09038 37 13 S 1S 0.00362 -0.03353 0.02012 0.07740 -0.01226 38 1PX -0.01562 0.05017 -0.02918 0.20607 -0.31411 39 1PY 0.03577 0.00326 0.01831 -0.30813 -0.12401 40 1PZ -0.10650 0.12519 -0.02458 0.27356 0.02460 41 1D 0 -0.01297 0.00985 -0.00220 0.01956 0.00900 42 1D+1 -0.00109 0.00387 0.00299 -0.01029 -0.02041 43 1D-1 -0.00619 0.01343 0.00594 0.00225 -0.00243 44 1D+2 -0.00130 0.00339 0.00630 0.03317 0.04817 45 1D-2 0.00734 0.00048 -0.00743 0.03786 -0.02841 46 14 O 1S -0.01705 -0.02839 -0.01983 0.12509 0.22144 47 1PX -0.02624 0.04987 -0.03857 0.42066 -0.07951 48 1PY -0.04986 -0.03392 0.02354 0.08971 0.47048 49 1PZ -0.11508 0.14718 0.01703 0.27915 0.06441 50 15 H 1S -0.18782 0.15700 0.12323 -0.08749 0.08481 51 16 H 1S -0.06893 -0.22917 0.17239 0.00529 -0.01018 52 17 H 1S -0.07760 -0.20234 -0.17717 -0.01979 0.04161 53 18 H 1S -0.18725 0.13685 -0.10474 -0.11329 0.08601 54 19 O 1S 0.03600 0.03208 -0.02088 -0.06372 -0.31555 55 1PX -0.04659 -0.01056 0.00252 0.27863 0.38465 56 1PY 0.00606 -0.00708 0.03696 -0.20118 0.17809 57 1PZ -0.05933 0.09079 -0.04090 0.17358 -0.19032 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 1 1 C 1S -0.02332 0.02696 0.03759 -0.05884 0.00803 2 1PX 0.20311 -0.22861 -0.12268 -0.10150 0.11270 3 1PY 0.01516 0.07470 0.17673 -0.02867 0.30335 4 1PZ -0.07574 0.13371 0.05226 0.03701 0.10507 5 2 C 1S 0.02205 0.06661 0.00120 0.05273 0.06194 6 1PX -0.19077 0.11502 0.05742 0.08160 -0.08317 7 1PY -0.00753 0.43541 -0.00577 -0.11329 -0.10031 8 1PZ 0.12521 -0.02581 -0.03875 -0.04599 0.21009 9 3 C 1S 0.02191 0.05036 -0.03269 0.02937 -0.03619 10 1PX 0.19954 0.19949 -0.21630 -0.09575 0.00943 11 1PY -0.03156 -0.01130 -0.16541 0.11234 -0.15917 12 1PZ -0.06473 -0.05140 0.09518 0.05435 0.16815 13 4 C 1S 0.02513 -0.03890 -0.03186 -0.00669 -0.05854 14 1PX 0.20680 -0.13892 -0.14175 0.08187 0.13445 15 1PY -0.06154 0.03757 0.26091 -0.05197 0.17113 16 1PZ -0.04442 0.09133 0.04446 -0.11530 0.11269 17 5 C 1S 0.02205 -0.06569 -0.00345 -0.07176 0.04171 18 1PX -0.15989 0.05976 0.04454 -0.07655 -0.06090 19 1PY 0.09062 0.44767 -0.00658 -0.10641 0.13165 20 1PZ 0.11888 -0.02128 -0.03993 -0.00660 0.19120 21 6 C 1S -0.02297 -0.03170 0.03752 0.05229 0.02149 22 1PX 0.17137 0.28855 -0.16323 0.09472 0.01679 23 1PY -0.10716 -0.03474 -0.10602 0.05684 -0.30625 24 1PZ -0.05841 -0.13637 0.06922 -0.07945 0.14965 25 7 H 1S 0.10249 -0.16874 -0.14382 -0.08168 -0.11739 26 8 H 1S 0.05585 -0.28769 -0.01037 0.08339 0.13058 27 9 C 1S -0.04932 0.01753 0.00558 0.03642 -0.03574 28 1PX -0.14355 -0.15050 0.23129 -0.02198 0.04189 29 1PY 0.00263 0.00553 0.08273 0.42857 0.35496 30 1PZ 0.06611 0.12164 -0.08414 0.12064 0.14605 31 10 C 1S -0.02900 -0.02075 -0.01277 -0.02964 -0.03302 32 1PX -0.12111 0.11882 0.16028 0.17469 -0.02590 33 1PY 0.07108 -0.04014 -0.19288 0.42947 -0.11922 34 1PZ 0.10513 -0.05697 -0.10012 -0.26512 0.13860 35 11 H 1S 0.04867 0.29750 -0.00179 -0.11610 0.09893 36 12 H 1S 0.09389 0.19809 -0.12672 0.12691 -0.08613 37 13 S 1S -0.08462 -0.01280 -0.09968 -0.00930 0.04059 38 1PX 0.06148 -0.02731 -0.21435 -0.00922 0.10206 39 1PY 0.22057 -0.00723 0.14123 0.03339 -0.15834 40 1PZ 0.34482 0.01220 0.26330 0.04865 -0.03984 41 1D 0 0.02520 0.00338 0.01997 0.01323 -0.00744 42 1D+1 -0.00741 -0.00589 -0.02287 -0.00834 0.00143 43 1D-1 0.03561 -0.00642 0.02980 -0.00830 -0.01528 44 1D+2 -0.04117 0.00033 0.02528 0.00627 -0.00607 45 1D-2 -0.03921 -0.00126 -0.06341 -0.01587 0.05732 46 14 O 1S -0.16444 0.02507 0.01455 -0.00399 0.05787 47 1PX -0.19836 -0.01114 -0.20887 -0.02422 0.17633 48 1PY -0.20164 0.03688 0.17307 0.03452 -0.02620 49 1PZ 0.33175 -0.03083 0.28032 -0.05436 -0.05885 50 15 H 1S 0.11017 -0.09505 -0.11437 -0.27043 0.09132 51 16 H 1S 0.00420 -0.01017 -0.11623 0.35529 -0.13453 52 17 H 1S -0.00228 0.02404 -0.09961 -0.26698 -0.26892 53 18 H 1S 0.08129 0.12168 -0.09417 0.22154 0.17230 54 19 O 1S 0.08875 -0.02423 -0.14026 -0.00513 0.01095 55 1PX -0.13349 0.03727 0.13274 0.00377 0.10349 56 1PY 0.13590 0.01147 0.36549 0.06491 -0.26199 57 1PZ 0.40526 0.00893 0.15478 0.07300 -0.04521 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42763 1 1 C 1S 0.00770 -0.02965 0.00485 0.01692 -0.00622 2 1PX 0.10797 -0.27342 -0.08990 0.02530 -0.01667 3 1PY -0.15893 0.03999 0.02155 0.30216 -0.04347 4 1PZ 0.29494 0.12308 -0.25734 0.06147 0.02592 5 2 C 1S -0.04255 -0.00914 0.00408 -0.02363 0.00198 6 1PX 0.21455 0.27119 -0.14809 0.06145 0.02140 7 1PY 0.06254 -0.09364 -0.01119 -0.31830 0.04195 8 1PZ 0.22206 -0.18794 -0.20579 0.01894 -0.00887 9 3 C 1S 0.03793 -0.05385 0.01223 0.00549 -0.01500 10 1PX 0.07131 -0.27062 -0.02483 -0.03328 -0.02916 11 1PY 0.00982 0.07297 0.01577 0.36165 -0.06488 12 1PZ 0.21220 0.05700 -0.09293 0.02030 -0.01195 13 4 C 1S 0.01850 0.06404 0.00560 0.01660 -0.00821 14 1PX 0.05923 0.29424 -0.00142 -0.14396 0.08592 15 1PY 0.00131 -0.02050 0.00632 -0.33079 0.04518 16 1PZ 0.28380 -0.05590 0.14434 0.07586 -0.03836 17 5 C 1S -0.03161 0.00257 -0.00446 -0.01520 0.01768 18 1PX 0.24021 -0.26179 0.01336 0.13255 -0.06614 19 1PY -0.11452 0.01793 0.01529 0.26989 -0.04050 20 1PZ 0.21762 0.21433 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18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 S 4.801895 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638750 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852222 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823311 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821423 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633166 Mulliken charges: 1 1 C -0.055114 2 C -0.259781 3 C 0.204478 4 C -0.142527 5 C -0.069778 6 C -0.221141 7 H 0.141272 8 H 0.160585 9 C -0.543423 10 C -0.089193 11 H 0.143322 12 H 0.154484 13 S 1.198105 14 O -0.638750 15 H 0.147583 16 H 0.147778 17 H 0.176689 18 H 0.178577 19 O -0.633166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099196 3 C 0.204478 4 C -0.142527 5 C 0.073545 6 C -0.066657 9 C -0.188156 10 C 0.206167 13 S 1.198105 14 O -0.638750 19 O -0.633166 APT charges: 1 1 C -0.055114 2 C -0.259781 3 C 0.204478 4 C -0.142527 5 C -0.069778 6 C -0.221141 7 H 0.141272 8 H 0.160585 9 C -0.543423 10 C -0.089193 11 H 0.143322 12 H 0.154484 13 S 1.198105 14 O -0.638750 15 H 0.147583 16 H 0.147778 17 H 0.176689 18 H 0.178577 19 O -0.633166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099196 3 C 0.204478 4 C -0.142527 5 C 0.073545 6 C -0.066657 9 C -0.188156 10 C 0.206167 13 S 1.198105 14 O -0.638750 19 O -0.633166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5588 Z= -0.3808 Tot= 2.8992 N-N= 3.373189386696D+02 E-N=-6.031545394387D+02 KE=-3.430483270374D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168752 -0.903639 2 O -1.101672 -1.079772 3 O -1.080583 -0.893143 4 O -1.018450 -1.014061 5 O -0.992427 -1.003333 6 O -0.905681 -0.908853 7 O -0.848900 -0.859794 8 O -0.775888 -0.777236 9 O -0.747676 -0.660422 10 O -0.716779 -0.679400 11 O -0.636853 -0.621376 12 O -0.613527 -0.578994 13 O -0.593755 -0.609628 14 O -0.561425 -0.453696 15 O -0.544897 -0.420739 16 O -0.540175 -0.425733 17 O -0.531513 -0.525536 18 O -0.518630 -0.427118 19 O -0.513114 -0.530818 20 O -0.496813 -0.469524 21 O -0.481652 -0.445780 22 O -0.457802 -0.442631 23 O -0.443682 -0.332520 24 O -0.436208 -0.436609 25 O -0.427626 -0.277568 26 O -0.401406 -0.384039 27 O -0.380384 -0.366196 28 O -0.343875 -0.288688 29 O -0.312836 -0.335568 30 V -0.038811 -0.289058 31 V -0.013125 -0.177964 32 V 0.022819 -0.163504 33 V 0.030639 -0.238982 34 V 0.040730 -0.195734 35 V 0.088666 -0.205864 36 V 0.100923 -0.068887 37 V 0.138647 -0.214493 38 V 0.140119 -0.210254 39 V 0.156068 -0.225795 40 V 0.165495 -0.197087 41 V 0.179591 -0.216214 42 V 0.185512 -0.207825 43 V 0.189869 -0.214372 44 V 0.203154 -0.217387 45 V 0.205691 -0.239013 46 V 0.209847 -0.244556 47 V 0.210885 -0.255898 48 V 0.212365 -0.238430 49 V 0.219700 -0.221969 50 V 0.221234 -0.212582 51 V 0.222691 -0.224489 52 V 0.234458 -0.256053 53 V 0.279225 -0.063808 54 V 0.288625 -0.119640 55 V 0.294519 -0.095715 56 V 0.299866 -0.102748 57 V 0.331069 -0.035814 Total kinetic energy from orbitals=-3.430483270374D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.252 14.942 106.594 -18.815 -1.833 37.933 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002681 0.000005214 -0.000001335 2 6 -0.000003177 0.000000646 0.000000619 3 6 0.000007125 0.000007918 -0.000002053 4 6 0.000029225 -0.000026605 -0.000000772 5 6 -0.000007804 0.000000854 0.000008600 6 6 0.000001863 -0.000007475 -0.000001429 7 1 -0.000000223 0.000000236 0.000000242 8 1 0.000000048 0.000000181 0.000000279 9 6 -0.000015152 0.000005108 -0.000005810 10 6 -0.000032247 0.000015946 -0.000018623 11 1 0.000000097 -0.000000027 -0.000000012 12 1 -0.000000287 -0.000000096 -0.000000241 13 16 -0.000006594 -0.000030153 0.000002279 14 8 0.000002679 0.000025778 0.000010328 15 1 0.000002816 -0.000004359 -0.000004206 16 1 0.000010657 0.000009467 0.000009517 17 1 0.000005237 -0.000001082 0.000003746 18 1 0.000004006 -0.000003322 0.000000574 19 8 -0.000000952 0.000001772 -0.000001703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032247 RMS 0.000010265 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 0.2694 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 2.766616 -1.137060 -0.432254 2 6 0 1.612327 -1.553233 0.144167 3 6 0 0.632357 -0.604152 0.661590 4 6 0 0.931504 0.813330 0.528880 5 6 0 2.174850 1.198171 -0.124537 6 6 0 3.057509 0.272411 -0.573825 7 1 0 3.505257 -1.847293 -0.804476 8 1 0 1.384586 -2.612439 0.255950 9 6 0 -0.594605 -1.039473 1.109654 10 6 0 -0.011905 1.761082 0.854113 11 1 0 2.372210 2.265655 -0.228848 12 1 0 3.994492 0.555763 -1.047794 13 16 0 -1.930150 -0.169283 -0.579598 14 8 0 -1.399153 1.190555 -0.523103 15 1 0 -0.818527 1.591435 1.559324 16 1 0 0.093046 2.798794 0.557985 17 1 0 -0.849678 -2.091589 1.129821 18 1 0 -1.197715 -0.471027 1.810857 19 8 0 -3.206248 -0.647342 -0.148399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.456735 1.459049 0.000000 4 C 2.845247 2.492417 1.454770 0.000000 5 C 2.428617 2.821145 2.499130 1.456353 0.000000 6 C 1.446122 2.436604 2.859367 2.455290 1.355721 7 H 1.090216 2.137657 3.456632 3.934585 3.392219 8 H 2.135503 1.089164 2.182570 3.466362 3.910248 9 C 3.699299 2.463060 1.376845 2.469653 3.768310 10 C 4.215939 3.758569 2.458957 1.376238 2.461001 11 H 3.431530 3.911582 3.472141 2.181521 1.090575 12 H 2.179959 3.397550 3.946055 3.454581 2.139202 13 S 4.797698 3.871473 2.880295 3.222315 4.350636 14 O 4.772806 4.128273 2.958294 2.584750 3.596167 15 H 4.925882 4.219082 2.780574 2.174827 3.456928 16 H 4.859989 4.628131 3.446974 2.155441 2.713252 17 H 4.053244 2.706069 2.151310 3.460100 4.641520 18 H 4.603375 3.441709 2.165110 2.797608 4.231568 19 O 5.999625 4.911710 3.923370 4.439962 5.688823 6 7 8 9 10 6 C 0.000000 7 H 2.178721 0.000000 8 H 3.436504 2.491425 0.000000 9 C 4.230022 4.596231 2.668376 0.000000 10 C 3.698169 5.304877 4.629868 2.871924 0.000000 11 H 2.135806 4.304822 5.000624 4.638691 2.666722 12 H 1.087599 2.464393 4.306839 5.315936 4.595787 13 S 5.007182 5.692973 4.201741 2.322603 3.075954 14 O 4.550539 5.775893 4.776913 2.878579 2.036340 15 H 4.616688 6.008952 4.921895 2.678436 1.084777 16 H 4.056063 5.923311 5.571422 3.938210 1.084229 17 H 4.874117 4.771441 2.454969 1.082782 3.952335 18 H 4.934202 5.554460 3.697521 1.085614 2.702557 19 O 6.345202 6.849425 5.010076 2.925259 4.124241 11 12 13 14 15 11 H 0.000000 12 H 2.495236 0.000000 13 S 4.956032 5.987176 0.000000 14 O 3.932634 5.456159 1.460927 0.000000 15 H 3.719265 5.570891 2.985100 2.198711 0.000000 16 H 2.469399 4.778179 3.767877 2.445780 1.814211 17 H 5.586781 5.934346 2.790125 3.715717 3.708114 18 H 4.939048 6.015413 2.518291 2.872073 2.112061 19 O 6.293745 7.355748 1.429300 2.604585 3.691836 16 17 18 19 16 H 0.000000 17 H 5.013140 0.000000 18 H 3.731954 1.791971 0.000000 19 O 4.822880 3.045179 2.811401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252182 0.6935486 0.5934057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6723890168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.089547 0.001995 0.034229 Rot= 1.000000 0.000041 0.000020 -0.000029 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) = -0.392534341620E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-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 0.000162743 0.000286394 0.000021299 2 6 -0.000270117 0.000151381 0.000260572 3 6 0.000453747 0.000349296 -0.000530059 4 6 0.000267452 -0.000778147 -0.000501681 5 6 -0.000488809 -0.000001343 0.000220721 6 6 0.000017384 -0.000260692 0.000086493 7 1 -0.000005454 0.000003533 0.000009024 8 1 -0.000003891 0.000009128 0.000010315 9 6 -0.001716171 0.000538440 -0.001642634 10 6 -0.002639590 -0.000530948 -0.001934528 11 1 -0.000025556 -0.000005708 0.000006010 12 1 -0.000006136 0.000011756 0.000018093 13 16 0.001708499 -0.001105547 0.001860019 14 8 0.002292379 0.001065690 0.002089433 15 1 0.000189495 0.000053270 0.000048947 16 1 -0.000142894 -0.000065160 -0.000164443 17 1 -0.000041391 0.000018690 -0.000082891 18 1 0.000121176 -0.000119842 0.000043750 19 8 0.000127134 0.000379810 0.000181560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639590 RMS 0.000814171 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 = 0.000003660 at pt 43 Maximum DWI gradient std dev = 0.070727020 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 0.26929 # 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 2.767204 -1.135634 -0.431859 2 6 0 1.611264 -1.552099 0.145613 3 6 0 0.633494 -0.602429 0.658412 4 6 0 0.931218 0.809551 0.525682 5 6 0 2.172215 1.197683 -0.123327 6 6 0 3.057386 0.271410 -0.573026 7 1 0 3.504763 -1.847259 -0.803737 8 1 0 1.384123 -2.611348 0.257115 9 6 0 -0.605524 -1.034912 1.096114 10 6 0 -0.029339 1.755453 0.838384 11 1 0 2.369931 2.265011 -0.227705 12 1 0 3.994070 0.556979 -1.046091 13 16 0 -1.924723 -0.171612 -0.574078 14 8 0 -1.386303 1.195103 -0.510640 15 1 0 -0.814980 1.590753 1.568981 16 1 0 0.075313 2.792053 0.536430 17 1 0 -0.855417 -2.088446 1.119137 18 1 0 -1.193301 -0.475019 1.817388 19 8 0 -3.205681 -0.645280 -0.147331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357614 0.000000 3 C 2.454734 1.456321 0.000000 4 C 2.841034 2.486826 1.449118 0.000000 5 C 2.427668 2.819272 2.493828 1.453249 0.000000 6 C 1.443575 2.435754 2.855746 2.453028 1.357843 7 H 1.090273 2.138627 3.454224 3.930538 3.392685 8 H 2.136664 1.089052 2.181798 3.461185 3.908266 9 C 3.704071 2.466796 1.383398 2.467592 3.766610 10 C 4.218123 3.756516 2.455880 1.383902 2.466341 11 H 3.429853 3.909638 3.467365 2.180791 1.090493 12 H 2.178858 3.397960 3.942464 3.451858 2.140361 13 S 4.792050 3.863535 2.872126 3.213807 4.343161 14 O 4.763419 4.118640 2.945739 2.567785 3.579535 15 H 4.926317 4.217838 2.781593 2.178982 3.455684 16 H 4.859073 4.624235 3.442231 2.159400 2.715565 17 H 4.054235 2.705537 2.153456 3.455812 4.637771 18 H 4.602296 3.438098 2.167173 2.798608 4.229776 19 O 5.999730 4.910305 3.923050 4.436599 5.684967 6 7 8 9 10 6 C 0.000000 7 H 2.177644 0.000000 8 H 3.435003 2.491256 0.000000 9 C 4.231952 4.600413 2.673530 0.000000 10 C 3.704367 5.307163 4.626522 2.860866 0.000000 11 H 2.136887 4.304698 4.998574 4.636304 2.674451 12 H 1.087527 2.465466 4.306794 5.317840 4.601674 13 S 5.001768 5.686814 4.194241 2.296762 3.049772 14 O 4.539105 5.767529 4.770092 2.857314 1.993793 15 H 4.617801 6.009152 4.920844 2.676116 1.085417 16 H 4.059223 5.922871 5.566664 3.927143 1.084744 17 H 4.872614 4.771455 2.456023 1.083010 3.941673 18 H 4.933516 5.552040 3.693436 1.085909 2.699678 19 O 6.344096 6.848772 5.009521 2.908399 4.101743 11 12 13 14 15 11 H 0.000000 12 H 2.494986 0.000000 13 S 4.949864 5.982119 0.000000 14 O 3.915870 5.444476 1.470316 0.000000 15 H 3.718382 5.570840 2.988338 2.192664 0.000000 16 H 2.475267 4.780856 3.743886 2.404772 1.817115 17 H 5.582960 5.933297 2.772119 3.704012 3.706818 18 H 4.938298 6.014429 2.519156 2.871633 2.114769 19 O 6.289968 7.354564 1.430849 2.613262 3.696082 16 17 18 19 16 H 0.000000 17 H 5.002507 0.000000 18 H 3.731488 1.790214 0.000000 19 O 4.800803 3.034866 2.817584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383878 0.6959328 0.5946531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9887303599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000202 -0.000077 -0.000119 Rot= 1.000000 0.000030 0.000004 -0.000024 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) = -0.464826376322E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 0.000319477 0.000587611 0.000060504 2 6 -0.000515947 0.000379592 0.000575447 3 6 0.000806819 0.000665575 -0.001176445 4 6 0.000323116 -0.001532731 -0.001148055 5 6 -0.001003407 -0.000077169 0.000504168 6 6 0.000021657 -0.000516787 0.000223597 7 1 -0.000016238 0.000003487 0.000015918 8 1 -0.000012033 0.000025645 0.000025996 9 6 -0.003901484 0.001437153 -0.004125803 10 6 -0.006170201 -0.001625901 -0.004929932 11 1 -0.000059683 -0.000016232 0.000024897 12 1 -0.000012032 0.000030902 0.000040198 13 16 0.004324863 -0.002417895 0.004574362 14 8 0.005699557 0.002456296 0.005302936 15 1 0.000296304 0.000064206 0.000185886 16 1 -0.000425907 -0.000159577 -0.000504216 17 1 -0.000134688 0.000073080 -0.000246456 18 1 0.000220176 -0.000200238 0.000138277 19 8 0.000239651 0.000822982 0.000458722 ------------------------------------------------------------------- Cartesian Forces: Max 0.006170201 RMS 0.001974414 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 = 0.000005317 at pt 68 Maximum DWI gradient std dev = 0.038350405 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.53852 # 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 2.767979 -1.134054 -0.431617 2 6 0 1.610074 -1.550926 0.147197 3 6 0 0.635279 -0.600600 0.655119 4 6 0 0.931556 0.805441 0.522436 5 6 0 2.169570 1.197246 -0.121883 6 6 0 3.057384 0.270092 -0.572321 7 1 0 3.504136 -1.847307 -0.803304 8 1 0 1.383610 -2.610267 0.258035 9 6 0 -0.616657 -1.030316 1.083196 10 6 0 -0.047357 1.749970 0.822792 11 1 0 2.367807 2.264335 -0.226704 12 1 0 3.993565 0.558142 -1.044751 13 16 0 -1.919724 -0.174261 -0.568911 14 8 0 -1.373196 1.200708 -0.498378 15 1 0 -0.809744 1.591262 1.579870 16 1 0 0.059368 2.785924 0.517115 17 1 0 -0.860259 -2.085496 1.110043 18 1 0 -1.187524 -0.479807 1.825354 19 8 0 -3.205351 -0.643589 -0.146239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359982 0.000000 3 C 2.452341 1.453041 0.000000 4 C 2.836249 2.480656 1.443030 0.000000 5 C 2.426724 2.817425 2.487977 1.449599 0.000000 6 C 1.440549 2.434855 2.851544 2.450354 1.360412 7 H 1.090325 2.139805 3.451321 3.925918 3.393333 8 H 2.138061 1.088933 2.180926 3.455622 3.906306 9 C 3.709607 2.470924 1.391133 2.466053 3.765276 10 C 4.221048 3.754919 2.453423 1.393061 2.472383 11 H 3.427999 3.907707 3.462242 2.180000 1.090397 12 H 2.177504 3.398519 3.938315 3.448642 2.141751 13 S 4.786921 3.855839 2.864971 3.206346 4.336264 14 O 4.754461 4.109520 2.934150 2.551505 3.562716 15 H 4.926817 4.216801 2.783436 2.183531 3.453624 16 H 4.858281 4.620584 3.437916 2.164037 2.717567 17 H 4.055375 2.704697 2.156040 3.451579 4.633994 18 H 4.600865 3.433666 2.169482 2.799993 4.227803 19 O 6.000223 4.908940 3.923578 4.434052 5.681465 6 7 8 9 10 6 C 0.000000 7 H 2.176309 0.000000 8 H 3.433290 2.491020 0.000000 9 C 4.234428 4.605138 2.679217 0.000000 10 C 3.711575 5.310150 4.623665 2.849895 0.000000 11 H 2.138217 4.304569 4.996535 4.634392 2.683101 12 H 1.087473 2.466581 4.306731 5.320292 4.608385 13 S 4.996906 5.680871 4.186882 2.271624 3.024113 14 O 4.527864 5.759492 4.763997 2.837462 1.950648 15 H 4.618668 6.009396 4.920457 2.675189 1.086089 16 H 4.062558 5.922564 5.562339 3.916777 1.085371 17 H 4.871044 4.771329 2.456878 1.083267 3.931173 18 H 4.932590 5.549016 3.688642 1.086161 2.697595 19 O 6.343360 6.848204 5.008974 2.891783 4.079348 11 12 13 14 15 11 H 0.000000 12 H 2.494671 0.000000 13 S 4.944369 5.977443 0.000000 14 O 3.898745 5.432636 1.481285 0.000000 15 H 3.716661 5.570256 2.994393 2.188407 0.000000 16 H 2.480769 4.783340 3.722761 2.365666 1.819896 17 H 5.579277 5.932248 2.755753 3.694490 3.706999 18 H 4.937777 6.013196 2.522297 2.873732 2.119507 19 O 6.286700 7.353631 1.432396 2.623400 3.703100 16 17 18 19 16 H 0.000000 17 H 4.992796 0.000000 18 H 3.732457 1.788018 0.000000 19 O 4.781213 3.026020 2.825886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507259 0.6981500 0.5957802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2769001147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000142 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611375428173E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592879 0.001040414 0.000068515 2 6 -0.000866298 0.000710978 0.001041724 3 6 0.001429149 0.001087201 -0.002075339 4 6 0.000583937 -0.002609366 -0.002019643 5 6 -0.001678894 -0.000182511 0.000986846 6 6 0.000065476 -0.000966351 0.000378076 7 1 -0.000035878 0.000000309 0.000015987 8 1 -0.000025375 0.000049411 0.000039235 9 6 -0.006871125 0.002711193 -0.007327866 10 6 -0.011157689 -0.003105755 -0.009063125 11 1 -0.000102614 -0.000033049 0.000045560 12 1 -0.000024681 0.000056010 0.000055851 13 16 0.007497882 -0.004570628 0.007905959 14 8 0.010465034 0.004933025 0.009623512 15 1 0.000466423 0.000104997 0.000414397 16 1 -0.000733458 -0.000277794 -0.000870056 17 1 -0.000222169 0.000136919 -0.000414795 18 1 0.000386134 -0.000324253 0.000334163 19 8 0.000231267 0.001239251 0.000861003 ------------------------------------------------------------------- Cartesian Forces: Max 0.011157689 RMS 0.003560997 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 = 0.000005508 at pt 68 Maximum DWI gradient std dev = 0.016177203 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 0.80782 # 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 2.768930 -1.132349 -0.431501 2 6 0 1.608764 -1.549733 0.148899 3 6 0 0.637566 -0.598812 0.651712 4 6 0 0.932423 0.801177 0.519125 5 6 0 2.166932 1.196877 -0.120212 6 6 0 3.057489 0.268498 -0.571692 7 1 0 3.503403 -1.847428 -0.803115 8 1 0 1.383084 -2.609229 0.258735 9 6 0 -0.627905 -1.025733 1.070888 10 6 0 -0.065829 1.744635 0.807303 11 1 0 2.365842 2.263654 -0.225816 12 1 0 3.992982 0.559265 -1.043758 13 16 0 -1.915086 -0.177199 -0.564051 14 8 0 -1.359943 1.207225 -0.486262 15 1 0 -0.803192 1.592774 1.591153 16 1 0 0.045117 2.780429 0.499993 17 1 0 -0.864423 -2.082736 1.102138 18 1 0 -1.180716 -0.485200 1.834168 19 8 0 -3.205217 -0.642182 -0.145129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362739 0.000000 3 C 2.449637 1.449240 0.000000 4 C 2.831072 2.474123 1.436833 0.000000 5 C 2.425819 2.815642 2.481799 1.445455 0.000000 6 C 1.437113 2.433931 2.846923 2.447352 1.363383 7 H 1.090360 2.141170 3.447982 3.920888 3.394157 8 H 2.139665 1.088819 2.179909 3.449894 3.904415 9 C 3.715780 2.475344 1.399781 2.465089 3.764283 10 C 4.224634 3.753748 2.451676 1.403448 2.479020 11 H 3.426021 3.905829 3.456979 2.179098 1.090289 12 H 2.175941 3.399235 3.933774 3.445017 2.143350 13 S 4.782247 3.848333 2.858647 3.199812 4.329890 14 O 4.745966 4.100911 2.923490 2.535867 3.545835 15 H 4.927218 4.215801 2.785926 2.188203 3.450672 16 H 4.857641 4.617204 3.434135 2.169129 2.719263 17 H 4.056665 2.703592 2.158908 3.447538 4.630239 18 H 4.599104 3.428492 2.171925 2.801689 4.225604 19 O 6.001059 4.907598 3.924770 4.432222 5.678270 6 7 8 9 10 6 C 0.000000 7 H 2.174750 0.000000 8 H 3.431407 2.490706 0.000000 9 C 4.237361 4.610290 2.685355 0.000000 10 C 3.719640 5.313735 4.621299 2.839074 0.000000 11 H 2.139778 4.304452 4.994556 4.632929 2.692534 12 H 1.087447 2.467745 4.306670 5.323208 4.615786 13 S 4.992514 5.675106 4.179674 2.247191 2.998967 14 O 4.516880 5.751820 4.758628 2.818988 1.907053 15 H 4.619140 6.009514 4.920566 2.675440 1.086825 16 H 4.066041 5.922406 5.558487 3.907141 1.086102 17 H 4.869435 4.771085 2.457603 1.083593 3.920899 18 H 4.931389 5.545439 3.683281 1.086449 2.696218 19 O 6.342931 6.847711 5.008481 2.875473 4.057066 11 12 13 14 15 11 H 0.000000 12 H 2.494305 0.000000 13 S 4.939485 5.973087 0.000000 14 O 3.881411 5.420744 1.493607 0.000000 15 H 3.714059 5.569038 3.002335 2.185011 0.000000 16 H 2.485885 4.785643 3.704341 2.328490 1.822302 17 H 5.575768 5.931224 2.740648 3.686787 3.708404 18 H 4.937389 6.011699 2.526978 2.877642 2.125925 19 O 6.283876 7.352896 1.433926 2.634714 3.712065 16 17 18 19 16 H 0.000000 17 H 4.983996 0.000000 18 H 3.734572 1.785506 0.000000 19 O 4.763940 3.018309 2.835642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622771 0.7002197 0.5967926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413284609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 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) = -0.853516796866E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000998048 0.001635450 0.000042069 2 6 -0.001326827 0.001104565 0.001654834 3 6 0.002313389 0.001484261 -0.003220768 4 6 0.001058710 -0.003868292 -0.003126810 5 6 -0.002478872 -0.000270462 0.001662055 6 6 0.000154855 -0.001617971 0.000548546 7 1 -0.000063565 -0.000006598 0.000008580 8 1 -0.000040615 0.000075643 0.000046519 9 6 -0.010476887 0.004232546 -0.010976742 10 6 -0.017384936 -0.004871012 -0.014100880 11 1 -0.000150000 -0.000053149 0.000064442 12 1 -0.000044108 0.000086245 0.000062667 13 16 0.010999216 -0.007612965 0.011638108 14 8 0.016360566 0.008559556 0.014824300 15 1 0.000709167 0.000195098 0.000707819 16 1 -0.001038401 -0.000401178 -0.001225096 17 1 -0.000307615 0.000204339 -0.000584102 18 1 0.000616509 -0.000494203 0.000602872 19 8 0.000101367 0.001618128 0.001371586 ------------------------------------------------------------------- Cartesian Forces: Max 0.017384936 RMS 0.005497948 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 = 0.000003978 at pt 69 Maximum DWI gradient std dev = 0.008359289 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.07713 # 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 2.770025 -1.130567 -0.431467 2 6 0 1.607365 -1.548551 0.150694 3 6 0 0.640120 -0.597234 0.648208 4 6 0 0.933619 0.796995 0.515726 5 6 0 2.164320 1.196586 -0.118362 6 6 0 3.057672 0.266703 -0.571105 7 1 0 3.502584 -1.847607 -0.803104 8 1 0 1.382585 -2.608264 0.259251 9 6 0 -0.639141 -1.021195 1.059101 10 6 0 -0.084608 1.739370 0.791867 11 1 0 2.364003 2.262992 -0.225037 12 1 0 3.992333 0.560371 -1.043047 13 16 0 -1.910704 -0.180387 -0.559420 14 8 0 -1.346594 1.214510 -0.474231 15 1 0 -0.795603 1.595144 1.602236 16 1 0 0.032253 2.775451 0.484735 17 1 0 -0.868201 -2.080140 1.094926 18 1 0 -1.173227 -0.491016 1.843262 19 8 0 -3.205232 -0.640964 -0.143996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365797 0.000000 3 C 2.446761 1.445022 0.000000 4 C 2.825784 2.467543 1.430932 0.000000 5 C 2.424985 2.813959 2.475602 1.440960 0.000000 6 C 1.433388 2.433009 2.842124 2.444179 1.366652 7 H 1.090368 2.142667 3.444335 3.915713 3.395134 8 H 2.141419 1.088716 2.178712 3.444291 3.902638 9 C 3.722388 2.479939 1.408931 2.464680 3.763557 10 C 4.228713 3.752905 2.450629 1.414607 2.486123 11 H 3.423990 3.904040 3.451843 2.178043 1.090172 12 H 2.174244 3.400094 3.929087 3.441147 2.145098 13 S 4.777912 3.840956 2.852863 3.193962 4.323934 14 O 4.737908 4.092788 2.913643 2.520656 3.528949 15 H 4.927388 4.214742 2.788905 2.192660 3.446803 16 H 4.857139 4.614061 3.430923 2.174330 2.720708 17 H 4.058110 2.702330 2.161851 3.443826 4.626574 18 H 4.597027 3.422698 2.174319 2.803591 4.223173 19 O 6.002170 4.906286 3.926351 4.430920 5.675327 6 7 8 9 10 6 C 0.000000 7 H 2.173034 0.000000 8 H 3.429409 2.490300 0.000000 9 C 4.240599 4.615696 2.691825 0.000000 10 C 3.728319 5.317733 4.619335 2.828363 0.000000 11 H 2.141520 4.304364 4.992680 4.631821 2.702585 12 H 1.087456 2.468964 4.306625 5.326437 4.623678 13 S 4.988465 5.669453 4.172596 2.223385 2.974234 14 O 4.506138 5.744497 4.753947 2.801781 1.863086 15 H 4.619080 6.009377 4.921052 2.676697 1.087664 16 H 4.069616 5.922364 5.555055 3.898101 1.086946 17 H 4.867835 4.770781 2.458313 1.084028 3.910821 18 H 4.929890 5.541372 3.677500 1.086852 2.695393 19 O 6.342732 6.847277 5.008087 2.859518 4.034863 11 12 13 14 15 11 H 0.000000 12 H 2.493896 0.000000 13 S 4.935082 5.968959 0.000000 14 O 3.863928 5.408844 1.507055 0.000000 15 H 3.710533 5.567101 3.011431 2.181786 0.000000 16 H 2.490672 4.787790 3.688133 2.292896 1.824084 17 H 5.572453 5.930263 2.726304 3.680466 3.710842 18 H 4.937045 6.009926 2.532439 2.882646 2.133719 19 O 6.281393 7.352308 1.435448 2.646955 3.722340 16 17 18 19 16 H 0.000000 17 H 4.975934 0.000000 18 H 3.737457 1.782797 0.000000 19 O 4.748527 3.011290 2.846177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731406 0.7021775 0.5977080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7884419044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 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) = -0.120445574376E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001485429 0.002273764 0.000004643 2 6 -0.001832552 0.001484305 0.002337237 3 6 0.003216736 0.001657634 -0.004491760 4 6 0.001585728 -0.004981321 -0.004385252 5 6 -0.003292132 -0.000306614 0.002443686 6 6 0.000272850 -0.002364613 0.000736965 7 1 -0.000095104 -0.000016920 -0.000003680 8 1 -0.000052135 0.000097742 0.000047585 9 6 -0.014211570 0.005793275 -0.014632152 10 6 -0.024075437 -0.006772169 -0.019490012 11 1 -0.000195700 -0.000071687 0.000079671 12 1 -0.000068694 0.000119255 0.000061408 13 16 0.014545930 -0.011198469 0.015435943 14 8 0.022657495 0.012902197 0.020358783 15 1 0.000992114 0.000325723 0.000980426 16 1 -0.001309449 -0.000512901 -0.001526475 17 1 -0.000399406 0.000269484 -0.000760878 18 1 0.000868845 -0.000683264 0.000869457 19 8 -0.000092947 0.001984578 0.001934405 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075437 RMS 0.007565879 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 = 0.000001708 at pt 25 Maximum DWI gradient std dev = 0.005510941 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 1.34647 # 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 2.771222 -1.128765 -0.431469 2 6 0 1.605928 -1.547408 0.152547 3 6 0 0.642678 -0.596003 0.644628 4 6 0 0.934906 0.793116 0.512223 5 6 0 2.161763 1.196372 -0.116389 6 6 0 3.057903 0.264800 -0.570522 7 1 0 3.501705 -1.847834 -0.803205 8 1 0 1.382147 -2.607395 0.259631 9 6 0 -0.650246 -1.016704 1.047696 10 6 0 -0.103550 1.734055 0.776397 11 1 0 2.362256 2.262368 -0.224336 12 1 0 3.991628 0.561486 -1.042539 13 16 0 -1.906459 -0.183782 -0.554920 14 8 0 -1.333189 1.222403 -0.462206 15 1 0 -0.787300 1.598198 1.612571 16 1 0 0.020438 2.770838 0.470958 17 1 0 -0.871894 -2.077652 1.087922 18 1 0 -1.165426 -0.497058 1.852095 19 8 0 -3.205339 -0.639835 -0.142839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369031 0.000000 3 C 2.443874 1.440544 0.000000 4 C 2.820681 2.461238 1.425686 0.000000 5 C 2.424248 2.812403 2.469691 1.436296 0.000000 6 C 1.429527 2.432110 2.837408 2.441019 1.370084 7 H 1.090345 2.144222 3.440543 3.910681 3.396226 8 H 2.143244 1.088631 2.177323 3.439085 3.901005 9 C 3.729200 2.484604 1.418135 2.464728 3.763003 10 C 4.233084 3.752267 2.450182 1.426024 2.493555 11 H 3.421979 3.902367 3.447075 2.176821 1.090044 12 H 2.172497 3.401063 3.924509 3.437221 2.146914 13 S 4.773776 3.833647 2.847269 3.188492 4.318283 14 O 4.730236 4.085117 2.904433 2.505604 3.512116 15 H 4.927221 4.213555 2.792180 2.196569 3.442055 16 H 4.856758 4.611119 3.428259 2.179297 2.721983 17 H 4.059708 2.701053 2.164653 3.440532 4.623059 18 H 4.594661 3.416445 2.176466 2.805565 4.220523 19 O 6.003469 4.905021 3.928010 4.429907 5.672578 6 7 8 9 10 6 C 0.000000 7 H 2.171249 0.000000 8 H 3.427363 2.489796 0.000000 9 C 4.243967 4.621180 2.698512 0.000000 10 C 3.737338 5.321930 4.617633 2.817651 0.000000 11 H 2.143373 4.304322 4.990935 4.630934 2.713077 12 H 1.087503 2.470248 4.306605 5.329799 4.631839 13 S 4.984613 5.663829 4.165612 2.200047 2.949743 14 O 4.495601 5.737494 4.749890 2.785645 1.818774 15 H 4.618380 6.008883 4.921784 2.678727 1.088649 16 H 4.073218 5.922402 5.551964 3.889462 1.087927 17 H 4.866294 4.770487 2.459145 1.084599 3.900835 18 H 4.928084 5.536905 3.671456 1.087428 2.694916 19 O 6.342671 6.846881 5.007824 2.843924 4.012660 11 12 13 14 15 11 H 0.000000 12 H 2.493453 0.000000 13 S 4.931011 5.964950 0.000000 14 O 3.846352 5.396968 1.521378 0.000000 15 H 3.706084 5.564399 3.020924 2.178053 0.000000 16 H 2.495213 4.789808 3.673573 2.258485 1.825049 17 H 5.569337 5.929397 2.712194 3.675058 3.714065 18 H 4.936652 6.007880 2.537910 2.888023 2.142533 19 O 6.279135 7.351799 1.436970 2.659863 3.733251 16 17 18 19 16 H 0.000000 17 H 4.968375 0.000000 18 H 3.740716 1.779999 0.000000 19 O 4.734456 3.004505 2.856815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0834806 0.7040674 0.5985504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0261857678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 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) = -0.166268062761E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001956255 0.002809409 -0.000002213 2 6 -0.002268338 0.001762832 0.002965919 3 6 0.003790283 0.001473685 -0.005705844 4 6 0.001889608 -0.005606856 -0.005642567 5 6 -0.003966575 -0.000282586 0.003192023 6 6 0.000385827 -0.003025679 0.000947913 7 1 -0.000124340 -0.000029314 -0.000016078 8 1 -0.000054577 0.000110053 0.000045072 9 6 -0.017432994 0.007175942 -0.017851312 10 6 -0.030149048 -0.008644543 -0.024514763 11 1 -0.000233231 -0.000083908 0.000091837 12 1 -0.000095070 0.000151618 0.000056130 13 16 0.017871473 -0.014762722 0.018956528 14 8 0.028377732 0.017229453 0.025500464 15 1 0.001257297 0.000469008 0.001143326 16 1 -0.001518560 -0.000601030 -0.001742758 17 1 -0.000504526 0.000328632 -0.000949717 18 1 0.001084736 -0.000853084 0.001051166 19 8 -0.000265954 0.002379090 0.002474876 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149048 RMS 0.009471875 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 = 0.000004965 at pt 27 Maximum DWI gradient std dev = 0.004457885 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 1.61582 # 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 2.772476 -1.127001 -0.431461 2 6 0 1.604504 -1.546334 0.154425 3 6 0 0.645011 -0.595189 0.640979 4 6 0 0.936061 0.789690 0.508596 5 6 0 2.159291 1.196228 -0.114339 6 6 0 3.058156 0.262878 -0.569908 7 1 0 3.500791 -1.848103 -0.803360 8 1 0 1.381804 -2.606636 0.259930 9 6 0 -0.661140 -1.012245 1.036514 10 6 0 -0.122522 1.728588 0.760822 11 1 0 2.360581 2.261795 -0.223673 12 1 0 3.990871 0.562629 -1.042156 13 16 0 -1.902234 -0.187349 -0.550448 14 8 0 -1.319777 1.230758 -0.450126 15 1 0 -0.778606 1.601749 1.621726 16 1 0 0.009404 2.766467 0.458332 17 1 0 -0.875755 -2.075207 1.080732 18 1 0 -1.157631 -0.503166 1.860229 19 8 0 -3.205481 -0.638708 -0.141654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372320 0.000000 3 C 2.441118 1.435979 0.000000 4 C 2.815996 2.455455 1.421311 0.000000 5 C 2.423624 2.810990 2.464289 1.431647 0.000000 6 C 1.425673 2.431256 2.832982 2.438029 1.373551 7 H 1.090293 2.145768 3.436769 3.906023 3.397399 8 H 2.145066 1.088562 2.175772 3.434466 3.899530 9 C 3.736019 2.489272 1.427030 2.465100 3.762532 10 C 4.237563 3.751726 2.450185 1.437270 2.501197 11 H 3.420055 3.900828 3.442842 2.175446 1.089911 12 H 2.170780 3.402099 3.920238 3.433403 2.148715 13 S 4.769699 3.826343 2.841530 3.183096 4.312826 14 O 4.722914 4.077884 2.895684 2.490480 3.495406 15 H 4.926646 4.212198 2.795548 2.199678 3.436511 16 H 4.856480 4.608357 3.426089 2.183774 2.723163 17 H 4.061455 2.699896 2.167156 3.437681 4.619739 18 H 4.592032 3.409891 2.178201 2.807479 4.217681 19 O 6.004865 4.903816 3.929466 4.428941 5.669967 6 7 8 9 10 6 C 0.000000 7 H 2.169485 0.000000 8 H 3.425331 2.489189 0.000000 9 C 4.247315 4.626604 2.705326 0.000000 10 C 3.746446 5.326141 4.616065 2.806827 0.000000 11 H 2.145265 4.304344 4.989339 4.630141 2.723847 12 H 1.087579 2.471605 4.306611 5.333133 4.640064 13 S 4.980819 5.658158 4.158675 2.176975 2.925341 14 O 4.485246 5.730797 4.746400 2.770372 1.774161 15 H 4.616988 6.007975 4.922639 2.681275 1.089812 16 H 4.076778 5.922491 5.549152 3.881055 1.089082 17 H 4.864864 4.770276 2.460226 1.085312 3.890829 18 H 4.925977 5.532129 3.665280 1.088196 2.694600 19 O 6.342666 6.846501 5.007714 2.828654 3.990387 11 12 13 14 15 11 H 0.000000 12 H 2.492976 0.000000 13 S 4.927137 5.960951 0.000000 14 O 3.828753 5.385154 1.536343 0.000000 15 H 3.700764 5.560931 3.030141 2.173262 0.000000 16 H 2.499571 4.791706 3.660195 2.224954 1.825107 17 H 5.566411 5.928649 2.697854 3.670161 3.717811 18 H 4.936139 6.005567 2.542743 2.893186 2.152025 19 O 6.276997 7.351300 1.438503 2.673189 3.744179 16 17 18 19 16 H 0.000000 17 H 4.961118 0.000000 18 H 3.744034 1.777184 0.000000 19 O 4.721302 2.997562 2.866985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934746 0.7059310 0.5993438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2620311156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -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) = -0.221144942755E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002319340 0.003133357 0.000056410 2 6 -0.002540610 0.001881891 0.003436557 3 6 0.003811506 0.000961543 -0.006723464 4 6 0.001771504 -0.005617052 -0.006759332 5 6 -0.004396395 -0.000211105 0.003785294 6 6 0.000463814 -0.003452099 0.001183052 7 1 -0.000145903 -0.000041675 -0.000023814 8 1 -0.000045415 0.000110038 0.000043193 9 6 -0.019697070 0.008226985 -0.020354800 10 6 -0.034697019 -0.010301933 -0.028541809 11 1 -0.000258341 -0.000087538 0.000103357 12 1 -0.000119287 0.000180081 0.000052111 13 16 0.020791039 -0.017811698 0.021965819 14 8 0.032679620 0.020853895 0.029597948 15 1 0.001451302 0.000594270 0.001150822 16 1 -0.001646214 -0.000658285 -0.001859570 17 1 -0.000622597 0.000378484 -0.001145144 18 1 0.001219263 -0.000974163 0.001101662 19 8 -0.000338536 0.002835004 0.002931709 ------------------------------------------------------------------- Cartesian Forces: Max 0.034697019 RMS 0.010973331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006903 at pt 28 Maximum DWI gradient std dev = 0.003718539 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 1.88517 # 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 2.773753 -1.125315 -0.431404 2 6 0 1.603133 -1.545352 0.156304 3 6 0 0.646958 -0.594798 0.637241 4 6 0 0.936915 0.786772 0.504816 5 6 0 2.156920 1.196145 -0.112245 6 6 0 3.058410 0.261007 -0.569228 7 1 0 3.499866 -1.848409 -0.803521 8 1 0 1.381587 -2.605998 0.260199 9 6 0 -0.671798 -1.007800 1.025401 10 6 0 -0.141398 1.722912 0.745113 11 1 0 2.358961 2.261284 -0.223002 12 1 0 3.990068 0.563813 -1.041828 13 16 0 -1.897925 -0.191069 -0.545911 14 8 0 -1.306432 1.239456 -0.437967 15 1 0 -0.769803 1.605633 1.629419 16 1 0 -0.001001 2.762276 0.446620 17 1 0 -0.879976 -2.072751 1.073075 18 1 0 -1.150085 -0.509232 1.867367 19 8 0 -3.205609 -0.637504 -0.140435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375567 0.000000 3 C 2.438588 1.431476 0.000000 4 C 2.811861 2.450329 1.417867 0.000000 5 C 2.423123 2.809734 2.459510 1.427152 0.000000 6 C 1.421941 2.430466 2.828970 2.435311 1.376953 7 H 1.090218 2.147255 3.433136 3.901877 3.398628 8 H 2.146826 1.088506 2.174113 3.430519 3.898223 9 C 3.742715 2.493913 1.435394 2.465655 3.762081 10 C 4.242016 3.751218 2.450494 1.448054 2.508946 11 H 3.418266 3.899440 3.439212 2.173964 1.089775 12 H 2.169146 3.403169 3.916380 3.429805 2.150442 13 S 4.765554 3.818977 2.835361 3.177502 4.307458 14 O 4.715941 4.071103 2.887264 2.475150 3.478904 15 H 4.925633 4.210653 2.798843 2.201852 3.430274 16 H 4.856290 4.605777 3.424343 2.187621 2.724283 17 H 4.063352 2.698971 2.169291 3.435241 4.616644 18 H 4.589163 3.403159 2.179426 2.809224 4.214672 19 O 6.006280 4.902677 3.930506 4.427800 5.667431 6 7 8 9 10 6 C 0.000000 7 H 2.167813 0.000000 8 H 3.423361 2.488482 0.000000 9 C 4.250549 4.631885 2.712225 0.000000 10 C 3.755453 5.330235 4.614552 2.795832 0.000000 11 H 2.147140 4.304445 4.987903 4.629355 2.734755 12 H 1.087671 2.473035 4.306640 5.336328 4.648191 13 S 4.976964 5.652369 4.151733 2.153940 2.900941 14 O 4.475091 5.724425 4.743459 2.755788 1.729368 15 H 4.614898 6.006636 4.923523 2.684116 1.091166 16 H 4.080231 5.922612 5.546590 3.872780 1.090452 17 H 4.863586 4.770215 2.461664 1.086155 3.880737 18 H 4.923586 5.527123 3.659069 1.089145 2.694322 19 O 6.342643 6.846121 5.007779 2.813626 3.968016 11 12 13 14 15 11 H 0.000000 12 H 2.492468 0.000000 13 S 4.923351 5.956864 0.000000 14 O 3.811227 5.373458 1.551747 0.000000 15 H 3.694659 5.556736 3.038562 2.167057 0.000000 16 H 2.503758 4.793469 3.647696 2.192173 1.824251 17 H 5.563667 5.928036 2.682921 3.665492 3.721850 18 H 4.935464 6.003000 2.546449 2.897744 2.161918 19 O 6.274889 7.350744 1.440053 2.686704 3.754623 16 17 18 19 16 H 0.000000 17 H 4.954041 0.000000 18 H 3.747223 1.774387 0.000000 19 O 4.708784 2.990169 2.876265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032767 0.7078022 0.6001087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5018337942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 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) = -0.282376839866E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528004 0.003213571 0.000194707 2 6 -0.002619026 0.001829578 0.003701096 3 6 0.003271983 0.000272575 -0.007496582 4 6 0.001205134 -0.005121769 -0.007658980 5 6 -0.004560116 -0.000113615 0.004162665 6 6 0.000492181 -0.003584879 0.001439147 7 1 -0.000156549 -0.000051826 -0.000023611 8 1 -0.000025338 0.000098407 0.000045759 9 6 -0.020879740 0.008876941 -0.022056491 10 6 -0.037213974 -0.011540274 -0.031141460 11 1 -0.000269766 -0.000083079 0.000116992 12 1 -0.000138231 0.000202351 0.000053693 13 16 0.023206718 -0.020085584 0.024353684 14 8 0.035052356 0.023342966 0.032208386 15 1 0.001544862 0.000680273 0.001013207 16 1 -0.001682194 -0.000679381 -0.001877368 17 1 -0.000745549 0.000415362 -0.001333019 18 1 0.001255678 -0.001035600 0.001022072 19 8 -0.000266432 0.003363985 0.003276104 ------------------------------------------------------------------- Cartesian Forces: Max 0.037213974 RMS 0.011936689 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 = 0.000007646 at pt 19 Maximum DWI gradient std dev = 0.003119418 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 2.15452 # 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 2.775030 -1.123732 -0.431261 2 6 0 1.601835 -1.544483 0.158168 3 6 0 0.648415 -0.594791 0.633367 4 6 0 0.937347 0.784347 0.500839 5 6 0 2.154647 1.196117 -0.110126 6 6 0 3.058652 0.259237 -0.568451 7 1 0 3.498956 -1.848744 -0.803643 8 1 0 1.381522 -2.605489 0.260490 9 6 0 -0.682254 -1.003352 1.014191 10 6 0 -0.160047 1.717037 0.729298 11 1 0 2.357389 2.260841 -0.222270 12 1 0 3.989219 0.565051 -1.041488 13 16 0 -1.893430 -0.194951 -0.541216 14 8 0 -1.293259 1.248408 -0.425752 15 1 0 -0.761113 1.609719 1.635509 16 1 0 -0.010829 2.758256 0.435672 17 1 0 -0.884701 -2.070249 1.064741 18 1 0 -1.142960 -0.515207 1.873323 19 8 0 -3.205675 -0.636149 -0.139170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378711 0.000000 3 C 2.436330 1.427143 0.000000 4 C 2.808319 2.445898 1.415298 0.000000 5 C 2.422746 2.808642 2.455375 1.422902 0.000000 6 C 1.418402 2.429752 2.825416 2.432911 1.380229 7 H 1.090128 2.148656 3.429720 3.898292 3.399898 8 H 2.148485 1.088459 2.172416 3.427251 3.897087 9 C 3.749218 2.498532 1.443132 2.466274 3.761616 10 C 4.246356 3.750724 2.450992 1.458210 2.516703 11 H 3.416641 3.898216 3.436182 2.172427 1.089642 12 H 2.167630 3.404249 3.912972 3.426484 2.152054 13 S 4.761223 3.811463 2.828514 3.171466 4.302072 14 O 4.709358 4.064821 2.879100 2.459579 3.462717 15 H 4.924185 4.208925 2.801950 2.203061 3.423443 16 H 4.856172 4.603396 3.422953 2.190798 2.725336 17 H 4.065409 2.698363 2.171060 3.433156 4.613794 18 H 4.586072 3.396331 2.180103 2.810735 4.211521 19 O 6.007652 4.901594 3.930971 4.426290 5.664899 6 7 8 9 10 6 C 0.000000 7 H 2.166279 0.000000 8 H 3.421485 2.487683 0.000000 9 C 4.253618 4.636995 2.719206 0.000000 10 C 3.764220 5.334135 4.613074 2.784669 0.000000 11 H 2.148961 4.304632 4.986637 4.628523 2.745667 12 H 1.087769 2.474537 4.306687 5.339323 4.656089 13 S 4.972941 5.646390 4.144724 2.130670 2.876547 14 O 4.465194 5.718433 4.741087 2.741749 1.684614 15 H 4.612141 6.004882 4.924383 2.687079 1.092711 16 H 4.083512 5.922747 5.544285 3.864607 1.092070 17 H 4.862494 4.770364 2.463548 1.087110 3.870554 18 H 4.920932 5.521943 3.652879 1.090249 2.694035 19 O 6.342538 6.845727 5.008034 2.798702 3.945576 11 12 13 14 15 11 H 0.000000 12 H 2.491926 0.000000 13 S 4.919563 5.952599 0.000000 14 O 3.793897 5.361967 1.567425 0.000000 15 H 3.687866 5.551874 3.045834 2.159288 0.000000 16 H 2.507741 4.795053 3.635922 2.160167 1.822545 17 H 5.561105 5.927571 2.667091 3.660871 3.726019 18 H 4.934612 6.000195 2.548679 2.901495 2.172020 19 O 6.272729 7.350072 1.441626 2.700188 3.764212 16 17 18 19 16 H 0.000000 17 H 4.947104 0.000000 18 H 3.750216 1.771626 0.000000 19 O 4.696751 2.982107 2.884362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130121 0.7097093 0.6008609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7497873429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -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) = -0.346813837881E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002577306 0.003077437 0.000409428 2 6 -0.002526618 0.001629148 0.003760323 3 6 0.002305130 -0.000423447 -0.008046444 4 6 0.000299773 -0.004340547 -0.008321211 5 6 -0.004496621 -0.000010717 0.004317425 6 6 0.000469999 -0.003441612 0.001709387 7 1 -0.000155145 -0.000057961 -0.000013706 8 1 0.000002786 0.000077875 0.000055298 9 6 -0.021076884 0.009115576 -0.022987582 10 6 -0.037524539 -0.012156310 -0.032057092 11 1 -0.000268395 -0.000072618 0.000134916 12 1 -0.000149970 0.000217158 0.000063557 13 16 0.025070157 -0.021535439 0.026076315 14 8 0.035265192 0.024510565 0.033071741 15 1 0.001534365 0.000718477 0.000777154 16 1 -0.001624100 -0.000659977 -0.001804599 17 1 -0.000860850 0.000435880 -0.001496647 18 1 0.001200585 -0.001041816 0.000842690 19 8 -0.000042171 0.003958327 0.003509048 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524539 RMS 0.012315875 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 = 0.000007784 at pt 29 Maximum DWI gradient std dev = 0.002780160 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 2.42387 # 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 2.776295 -1.122261 -0.430995 2 6 0 1.600618 -1.543742 0.160014 3 6 0 0.649311 -0.595118 0.629268 4 6 0 0.937270 0.782354 0.496592 5 6 0 2.152453 1.196137 -0.107983 6 6 0 3.058871 0.257597 -0.567537 7 1 0 3.498087 -1.849097 -0.803673 8 1 0 1.381636 -2.605120 0.260862 9 6 0 -0.692595 -0.998879 1.002694 10 6 0 -0.178314 1.711033 0.713465 11 1 0 2.355854 2.260469 -0.221414 12 1 0 3.988330 0.566354 -1.041063 13 16 0 -1.888639 -0.199031 -0.536262 14 8 0 -1.280410 1.257547 -0.413553 15 1 0 -0.752692 1.613911 1.639978 16 1 0 -0.020050 2.754448 0.425405 17 1 0 -0.890057 -2.067680 1.055536 18 1 0 -1.136372 -0.521098 1.877988 19 8 0 -3.205630 -0.634563 -0.137835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381721 0.000000 3 C 2.434358 1.423050 0.000000 4 C 2.805350 2.442138 1.413489 0.000000 5 C 2.422496 2.807718 2.451849 1.418942 0.000000 6 C 1.415098 2.429126 2.822312 2.430830 1.383344 7 H 1.090028 2.149959 3.426559 3.895254 3.401200 8 H 2.150026 1.088415 2.170745 3.424618 3.896121 9 C 3.755514 2.503160 1.450235 2.466858 3.761116 10 C 4.250536 3.750262 2.451609 1.467653 2.524355 11 H 3.415195 3.897164 3.433704 2.170884 1.089514 12 H 2.166249 3.405328 3.909996 3.423450 2.153535 13 S 4.756579 3.803678 2.820733 3.164753 4.296549 14 O 4.703259 4.059128 2.871179 2.443824 3.446983 15 H 4.922328 4.207033 2.804809 2.203358 3.416104 16 H 4.856113 4.601242 3.421870 2.193327 2.726280 17 H 4.067644 2.698135 2.172509 3.431360 4.611197 18 H 4.582768 3.389447 2.180240 2.811980 4.208247 19 O 6.008928 4.900545 3.930722 4.424225 5.662279 6 7 8 9 10 6 C 0.000000 7 H 2.164909 0.000000 8 H 3.419724 2.486799 0.000000 9 C 4.256508 4.641944 2.726309 0.000000 10 C 3.772639 5.337804 4.611667 2.773403 0.000000 11 H 2.150704 4.304910 4.985544 4.627616 2.756426 12 H 1.087866 2.476105 4.306752 5.342093 4.663645 13 S 4.968636 5.640128 4.137556 2.106814 2.852257 14 O 4.455667 5.712921 4.739359 2.728139 1.640254 15 H 4.608765 6.002747 4.925194 2.690058 1.094426 16 H 4.086557 5.922883 5.542271 3.856559 1.093956 17 H 4.861616 4.770769 2.465956 1.088172 3.860345 18 H 4.918030 5.516620 3.646726 1.091491 2.693771 19 O 6.342284 6.845309 5.008500 2.783681 3.923159 11 12 13 14 15 11 H 0.000000 12 H 2.491351 0.000000 13 S 4.915687 5.948059 0.000000 14 O 3.776928 5.350808 1.583231 0.000000 15 H 3.680472 5.546408 3.051746 2.149993 0.000000 16 H 2.511436 4.796394 3.624840 2.129100 1.820103 17 H 5.558723 5.927269 2.650064 3.656191 3.730221 18 H 4.933583 5.997165 2.549164 2.904391 2.182229 19 O 6.270430 7.349224 1.443225 2.713406 3.772686 16 17 18 19 16 H 0.000000 17 H 4.940333 0.000000 18 H 3.753049 1.768902 0.000000 19 O 4.685142 2.973187 2.891064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227833 0.7116787 0.6016139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0087563780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411217619927E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002484163 0.002777813 0.000689453 2 6 -0.002310411 0.001319745 0.003638426 3 6 0.001084616 -0.001002462 -0.008421571 4 6 -0.000778661 -0.003484953 -0.008751344 5 6 -0.004263856 0.000080771 0.004269323 6 6 0.000403472 -0.003077520 0.001985345 7 1 -0.000141752 -0.000058843 0.000006919 8 1 0.000035147 0.000051755 0.000073116 9 6 -0.020458752 0.008958808 -0.023211864 10 6 -0.035626607 -0.011969124 -0.031135774 11 1 -0.000255951 -0.000058528 0.000158565 12 1 -0.000153446 0.000223885 0.000083130 13 16 0.026343340 -0.022227360 0.027096243 14 8 0.033245848 0.024321946 0.032040097 15 1 0.001433541 0.000709917 0.000501416 16 1 -0.001475357 -0.000597636 -0.001652248 17 1 -0.000955026 0.000436778 -0.001620867 18 1 0.001072547 -0.001004955 0.000602168 19 8 0.000317146 0.004599963 0.003649467 ------------------------------------------------------------------- Cartesian Forces: Max 0.035626607 RMS 0.012111639 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= -0.0010837597 Current lowest Hessian eigenvalue = 0.0002130367 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007744 at pt 29 Maximum DWI gradient std dev = 0.002570941 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.69321 # 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 2.777543 -1.120905 -0.430554 2 6 0 1.599474 -1.543144 0.161850 3 6 0 0.649574 -0.595727 0.624799 4 6 0 0.936607 0.780705 0.491963 5 6 0 2.150304 1.196199 -0.105803 6 6 0 3.059055 0.256110 -0.566432 7 1 0 3.497290 -1.849453 -0.803538 8 1 0 1.381958 -2.604903 0.261393 9 6 0 -0.702965 -0.994353 0.990658 10 6 0 -0.195985 1.705045 0.697782 11 1 0 2.354343 2.260168 -0.220346 12 1 0 3.987404 0.567742 -1.040463 13 16 0 -1.883412 -0.203391 -0.530925 14 8 0 -1.268116 1.266829 -0.401500 15 1 0 -0.744631 1.618153 1.642908 16 1 0 -0.028566 2.750939 0.415784 17 1 0 -0.896178 -2.065036 1.045230 18 1 0 -1.130402 -0.526975 1.881283 19 8 0 -3.205421 -0.632637 -0.136391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384584 0.000000 3 C 2.432659 1.419235 0.000000 4 C 2.802891 2.438983 1.412302 0.000000 5 C 2.422367 2.806965 2.448871 1.415281 0.000000 6 C 1.412049 2.428598 2.819620 2.429030 1.386281 7 H 1.089925 2.151163 3.423661 3.892704 3.402528 8 H 2.151441 1.088373 2.169156 3.422549 3.895326 9 C 3.761621 2.507852 1.456750 2.467332 3.760571 10 C 4.254526 3.749883 2.452315 1.476323 2.531747 11 H 3.413933 3.896290 3.431711 2.169370 1.089395 12 H 2.165013 3.406406 3.907411 3.420678 2.154874 13 S 4.751463 3.795441 2.811698 3.157096 4.290739 14 O 4.697815 4.054181 2.863554 2.428044 3.431912 15 H 4.920100 4.205016 2.807422 2.202852 3.408326 16 H 4.856100 4.599364 3.421073 2.195265 2.727039 17 H 4.070079 2.698335 2.173702 3.429788 4.608859 18 H 4.579232 3.382495 2.179861 2.812963 4.204862 19 O 6.010058 4.899489 3.929601 4.421399 5.659450 6 7 8 9 10 6 C 0.000000 7 H 2.163715 0.000000 8 H 3.418091 2.485843 0.000000 9 C 4.259224 4.646771 2.733606 0.000000 10 C 3.780600 5.341225 4.610422 2.762165 0.000000 11 H 2.152358 4.305278 4.984628 4.626615 2.766820 12 H 1.087957 2.477736 4.306838 5.344638 4.670727 13 S 4.963908 5.633452 4.130093 2.081896 2.828296 14 O 4.446703 5.708059 4.738420 2.714856 1.596847 15 H 4.604821 6.000273 4.925969 2.693020 1.096278 16 H 4.089294 5.923007 5.540619 3.848703 1.096106 17 H 4.860971 4.771475 2.468959 1.089344 3.850259 18 H 4.914883 5.511147 3.640574 1.092866 2.693644 19 O 6.341804 6.844857 5.009203 2.768278 3.900937 11 12 13 14 15 11 H 0.000000 12 H 2.490740 0.000000 13 S 4.911634 5.943126 0.000000 14 O 3.760551 5.340176 1.599027 0.000000 15 H 3.672538 5.540397 3.056205 2.139408 0.000000 16 H 2.514711 4.797397 3.614523 2.099291 1.817082 17 H 5.556523 5.927141 2.631467 3.651396 3.734443 18 H 4.932388 5.993908 2.547642 2.906509 2.192536 19 O 6.267882 7.348129 1.444860 2.726060 3.779874 16 17 18 19 16 H 0.000000 17 H 4.933819 0.000000 18 H 3.755855 1.766204 0.000000 19 O 4.673959 2.963208 2.896183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326773 0.7137403 0.6023795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2805129168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -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) = -0.472440659181E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002272075 0.002369494 0.001022382 2 6 -0.002021225 0.000942645 0.003363016 3 6 -0.000232871 -0.001400183 -0.008668573 4 6 -0.001861781 -0.002704794 -0.008954215 5 6 -0.003911720 0.000147577 0.004042545 6 6 0.000301928 -0.002556656 0.002257126 7 1 -0.000116839 -0.000053714 0.000039390 8 1 0.000067768 0.000023219 0.000099548 9 6 -0.019175968 0.008423153 -0.022770781 10 6 -0.031607084 -0.010845075 -0.028303472 11 1 -0.000234083 -0.000042843 0.000188745 12 1 -0.000147802 0.000222082 0.000113197 13 16 0.026970785 -0.022259745 0.027342562 14 8 0.029016726 0.022824006 0.029050467 15 1 0.001264804 0.000661159 0.000241418 16 1 -0.001244089 -0.000492422 -0.001431783 17 1 -0.001014766 0.000414818 -0.001692698 18 1 0.000893465 -0.000939171 0.000336557 19 8 0.000780677 0.005266450 0.003724570 ------------------------------------------------------------------- Cartesian Forces: Max 0.031607084 RMS 0.011352480 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 = 0.000007646 at pt 29 Maximum DWI gradient std dev = 0.002598589 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.96252 # 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 2.778775 -1.119658 -0.429857 2 6 0 1.598384 -1.542710 0.163687 3 6 0 0.649098 -0.596584 0.619726 4 6 0 0.935271 0.779296 0.486777 5 6 0 2.148154 1.196297 -0.103566 6 6 0 3.059194 0.254794 -0.565051 7 1 0 3.496616 -1.849789 -0.803116 8 1 0 1.382528 -2.604859 0.262194 9 6 0 -0.713561 -0.989747 0.977743 10 6 0 -0.212706 1.699325 0.682553 11 1 0 2.352844 2.259941 -0.218926 12 1 0 3.986452 0.569240 -1.039551 13 16 0 -1.877549 -0.208174 -0.525041 14 8 0 -1.256758 1.276217 -0.389830 15 1 0 -0.736960 1.622428 1.644472 16 1 0 -0.036177 2.747884 0.406840 17 1 0 -0.903227 -2.062331 1.033503 18 1 0 -1.125120 -0.532985 1.883101 19 8 0 -3.204972 -0.630207 -0.134762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387296 0.000000 3 C 2.431204 1.415722 0.000000 4 C 2.800848 2.436353 1.411600 0.000000 5 C 2.422353 2.806390 2.446373 1.411907 0.000000 6 C 1.409266 2.428177 2.817286 2.427446 1.389024 7 H 1.089820 2.152275 3.421017 3.890553 3.403874 8 H 2.152734 1.088329 2.167699 3.420962 3.894708 9 C 3.767576 2.512677 1.462735 2.467632 3.759978 10 C 4.258295 3.749674 2.453130 1.484127 2.538638 11 H 3.412857 3.895607 3.430134 2.167912 1.089286 12 H 2.163928 3.407489 3.905160 3.418115 2.156063 13 S 4.745652 3.786482 2.800946 3.148146 4.284444 14 O 4.693330 4.050255 2.856374 2.412542 3.417860 15 H 4.917547 4.202934 2.809853 2.201700 3.400163 16 H 4.856119 4.597837 3.420583 2.196688 2.727497 17 H 4.072738 2.699008 2.174704 3.428385 4.606789 18 H 4.575408 3.375411 2.178993 2.813719 4.201379 19 O 6.010980 4.898364 3.927371 4.417536 5.656240 6 7 8 9 10 6 C 0.000000 7 H 2.162703 0.000000 8 H 3.416601 2.484830 0.000000 9 C 4.261781 4.651529 2.741202 0.000000 10 C 3.787943 5.344389 4.609498 2.751199 0.000000 11 H 2.153914 4.305737 4.983901 4.625509 2.776510 12 H 1.088042 2.479424 4.306956 5.346966 4.677143 13 S 4.958565 5.626177 4.122128 2.055257 2.805091 14 O 4.438632 5.704146 4.738535 2.701835 1.555336 15 H 4.600347 5.997511 4.926751 2.696022 1.098200 16 H 4.091624 5.923108 5.539450 3.841180 1.098479 17 H 4.860578 4.772521 2.472636 1.090651 3.840578 18 H 4.911469 5.505468 3.634322 1.094388 2.693886 19 O 6.340990 6.844367 5.010188 2.752102 3.879224 11 12 13 14 15 11 H 0.000000 12 H 2.490094 0.000000 13 S 4.907293 5.937643 0.000000 14 O 3.745151 5.330405 1.614645 0.000000 15 H 3.664092 5.533878 3.059221 2.128013 0.000000 16 H 2.517359 4.797925 3.605181 2.071306 1.813693 17 H 5.554513 5.927198 2.610797 3.646473 3.738767 18 H 4.931044 5.990406 2.543776 2.908050 2.203048 19 O 6.264931 7.346693 1.446542 2.737709 3.785648 16 17 18 19 16 H 0.000000 17 H 4.927743 0.000000 18 H 3.758889 1.763506 0.000000 19 O 4.663271 2.951924 2.899484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427615 0.7159318 0.6031694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5654561238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -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) = -0.527589910774E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964225 0.001900503 0.001396695 2 6 -0.001705907 0.000536064 0.002954408 3 6 -0.001517485 -0.001598703 -0.008817026 4 6 -0.002801000 -0.002080895 -0.008918529 5 6 -0.003472080 0.000179712 0.003654977 6 6 0.000177830 -0.001941578 0.002511603 7 1 -0.000080718 -0.000042345 0.000085556 8 1 0.000096634 -0.000004888 0.000133916 9 6 -0.017319306 0.007508130 -0.021650318 10 6 -0.025679066 -0.008741285 -0.023626791 11 1 -0.000203820 -0.000027168 0.000225458 12 1 -0.000131784 0.000211013 0.000154324 13 16 0.026856330 -0.021708419 0.026681971 14 8 0.022739449 0.020138412 0.024185826 15 1 0.001053699 0.000581793 0.000041711 16 1 -0.000944752 -0.000349705 -0.001155931 17 1 -0.001026142 0.000366036 -0.001699488 18 1 0.000685414 -0.000858158 0.000076776 19 8 0.001308480 0.005931481 0.003764862 ------------------------------------------------------------------- Cartesian Forces: Max 0.026856330 RMS 0.010107103 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 = 0.000007343 at pt 29 Maximum DWI gradient std dev = 0.002963730 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.23175 # 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 2.779991 -1.118518 -0.428768 2 6 0 1.597313 -1.542476 0.165530 3 6 0 0.647695 -0.597669 0.613675 4 6 0 0.933128 0.778012 0.480778 5 6 0 2.145950 1.196420 -0.101247 6 6 0 3.059269 0.253679 -0.563259 7 1 0 3.496160 -1.850067 -0.802172 8 1 0 1.383404 -2.605026 0.263445 9 6 0 -0.724601 -0.985075 0.963526 10 6 0 -0.227854 1.694317 0.668330 11 1 0 2.351356 2.259795 -0.216930 12 1 0 3.985512 0.570874 -1.038091 13 16 0 -1.870771 -0.213602 -0.518408 14 8 0 -1.247020 1.285655 -0.378964 15 1 0 -0.729660 1.626753 1.644947 16 1 0 -0.042519 2.745539 0.398719 17 1 0 -0.911379 -2.059644 1.019920 18 1 0 -1.120629 -0.539390 1.883264 19 8 0 -3.204167 -0.627007 -0.132822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389841 0.000000 3 C 2.429949 1.412540 0.000000 4 C 2.799108 2.434171 1.411252 0.000000 5 C 2.422441 2.806016 2.444307 1.408814 0.000000 6 C 1.406773 2.427884 2.815254 2.425987 1.391534 7 H 1.089721 2.153295 3.418607 3.888688 3.405209 8 H 2.153908 1.088281 2.166427 3.419785 3.894287 9 C 3.773387 2.517693 1.468222 2.467709 3.759352 10 C 4.261783 3.749783 2.454134 1.490862 2.544620 11 H 3.411980 3.895141 3.428916 2.166529 1.089192 12 H 2.163008 3.408584 3.903184 3.415687 2.157075 13 S 4.738829 3.776412 2.787793 3.137438 4.277409 14 O 4.690346 4.047843 2.849945 2.397895 3.405485 15 H 4.914719 4.200892 2.812239 2.200117 3.391683 16 H 4.856155 4.596793 3.420475 2.197677 2.727477 17 H 4.075614 2.700182 2.175573 3.427123 4.605022 18 H 4.571183 3.368086 2.177665 2.814326 4.197840 19 O 6.011598 4.897072 3.923641 4.412232 5.652400 6 7 8 9 10 6 C 0.000000 7 H 2.161875 0.000000 8 H 3.415283 2.483796 0.000000 9 C 4.264183 4.656256 2.749189 0.000000 10 C 3.794393 5.347271 4.609168 2.740992 0.000000 11 H 2.155362 4.306280 4.983390 4.624302 2.784919 12 H 1.088120 2.481145 4.307122 5.349076 4.682568 13 S 4.952339 5.618050 4.113376 2.026081 2.783465 14 O 4.432049 5.701720 4.740171 2.689129 1.517408 15 H 4.595377 5.994516 4.927630 2.699261 1.100071 16 H 4.093392 5.923174 5.538962 3.834283 1.100958 17 H 4.860449 4.773923 2.477040 1.092138 3.831846 18 H 4.907747 5.499471 3.627788 1.096080 2.694914 19 O 6.339678 6.843850 5.011527 2.734674 3.858604 11 12 13 14 15 11 H 0.000000 12 H 2.489423 0.000000 13 S 4.902544 5.931401 0.000000 14 O 3.731422 5.322100 1.629810 0.000000 15 H 3.655131 5.526882 3.060906 2.116655 0.000000 16 H 2.519049 4.797773 3.597241 2.046186 1.810229 17 H 5.552728 5.927443 2.587423 3.641505 3.743422 18 H 4.929597 5.986625 2.537100 2.909371 2.214008 19 O 6.261352 7.344788 1.448283 2.747596 3.789866 16 17 18 19 16 H 0.000000 17 H 4.922458 0.000000 18 H 3.762573 1.760772 0.000000 19 O 4.653237 2.939072 2.900587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530404 0.7183002 0.6039935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8610203305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000047 -0.000007 -0.000164 Rot= 1.000000 -0.000020 0.000011 -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) = -0.574372944170E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 0.001586522 0.001413847 0.001798138 2 6 -0.001409003 0.000136995 0.002423309 3 6 -0.002644692 -0.001609341 -0.008867470 4 6 -0.003472163 -0.001631489 -0.008611908 5 6 -0.002962342 0.000171641 0.003119026 6 6 0.000050777 -0.001298458 0.002728603 7 1 -0.000033550 -0.000025339 0.000148130 8 1 0.000117300 -0.000029789 0.000173553 9 6 -0.014914119 0.006186695 -0.019761746 10 6 -0.018378502 -0.005807466 -0.017510295 11 1 -0.000165557 -0.000012860 0.000266861 12 1 -0.000103349 0.000189335 0.000206733 13 16 0.025842876 -0.020587431 0.024895370 14 8 0.014917658 0.016534807 0.017877337 15 1 0.000826858 0.000484028 -0.000069685 16 1 -0.000604696 -0.000184570 -0.000844706 17 1 -0.000972978 0.000285087 -0.001626362 18 1 0.000471785 -0.000774577 -0.000147385 19 8 0.001847175 0.006558886 0.003802498 ------------------------------------------------------------------- Cartesian Forces: Max 0.025842876 RMS 0.008526988 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 = 0.000006462 at pt 29 Maximum DWI gradient std dev = 0.003694395 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 3.50076 # 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 2.781175 -1.117501 -0.427055 2 6 0 1.596205 -1.542510 0.167329 3 6 0 0.645087 -0.598973 0.606110 4 6 0 0.930010 0.776736 0.473662 5 6 0 2.143654 1.196552 -0.098863 6 6 0 3.059265 0.252818 -0.560854 7 1 0 3.496125 -1.850219 -0.800250 8 1 0 1.384647 -2.605462 0.265417 9 6 0 -0.736138 -0.980543 0.947701 10 6 0 -0.240362 1.690751 0.656051 11 1 0 2.349921 2.259744 -0.214007 12 1 0 3.984700 0.572639 -1.035671 13 16 0 -1.862774 -0.219943 -0.510891 14 8 0 -1.240067 1.294996 -0.369612 15 1 0 -0.722711 1.631164 1.644739 16 1 0 -0.046983 2.744305 0.391762 17 1 0 -0.920632 -2.057248 1.004121 18 1 0 -1.117091 -0.546587 1.881541 19 8 0 -3.202831 -0.622620 -0.130356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392149 0.000000 3 C 2.428822 1.409758 0.000000 4 C 2.797541 2.432397 1.411133 0.000000 5 C 2.422599 2.805890 2.442662 1.406045 0.000000 6 C 1.404640 2.427756 2.813469 2.424549 1.393704 7 H 1.089635 2.154203 3.416414 3.886990 3.406455 8 H 2.154956 1.088230 2.165414 3.418965 3.894110 9 C 3.778915 2.522818 1.473113 2.467548 3.758755 10 C 4.264867 3.750441 2.455473 1.496149 2.549051 11 H 3.411328 3.894951 3.428018 2.165259 1.089120 12 H 2.162281 3.409688 3.901427 3.413337 2.157852 13 S 4.730634 3.764797 2.771411 3.124477 4.269390 14 O 4.689758 4.047738 2.844812 2.385150 3.395963 15 H 4.911691 4.199085 2.814805 2.198398 3.383058 16 H 4.856180 4.596435 3.420878 2.198306 2.726746 17 H 4.078574 2.701786 2.176340 3.426037 4.603654 18 H 4.566403 3.360410 2.175945 2.814947 4.194399 19 O 6.011761 4.895464 3.917833 4.404931 5.647591 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.414211 2.482816 0.000000 9 C 4.266380 4.660871 2.757462 0.000000 10 C 3.799480 5.349824 4.609848 2.732520 0.000000 11 H 2.156670 4.306886 4.983154 4.623071 2.791114 12 H 1.088193 2.482815 4.307369 5.350929 4.686496 13 S 4.944944 5.608862 4.103547 1.993818 2.764910 14 O 4.427975 5.701696 4.744044 2.677188 1.485940 15 H 4.589970 5.991375 4.928740 2.703157 1.101687 16 H 4.094357 5.923188 5.539452 3.828641 1.103276 17 H 4.860570 4.775601 2.482043 1.093853 3.825103 18 H 4.903701 5.493015 3.620706 1.097952 2.697436 19 O 6.337632 6.843375 5.013308 2.715676 3.840097 11 12 13 14 15 11 H 0.000000 12 H 2.488766 0.000000 13 S 4.897324 5.924232 0.000000 14 O 3.720613 5.316354 1.644009 0.000000 15 H 3.645698 5.519491 3.061549 2.106722 0.000000 16 H 2.519306 4.796683 3.591468 2.025743 1.807108 17 H 5.551285 5.927844 2.560972 3.636855 3.748859 18 H 4.928182 5.982562 2.527146 2.911055 2.225806 19 O 6.256842 7.342264 1.450072 2.754440 3.792295 16 17 18 19 16 H 0.000000 17 H 4.918653 0.000000 18 H 3.767564 1.757998 0.000000 19 O 4.644154 2.924659 2.898935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633045 0.7208811 0.6048499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1571596674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 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) = -0.611768516129E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183077 0.000955581 0.002196897 2 6 -0.001176040 -0.000210935 0.001780334 3 6 -0.003452978 -0.001463542 -0.008770982 4 6 -0.003784870 -0.001316311 -0.008000162 5 6 -0.002405625 0.000127014 0.002460304 6 6 -0.000045260 -0.000713492 0.002877355 7 1 0.000023475 -0.000005277 0.000228854 8 1 0.000124391 -0.000048258 0.000210852 9 6 -0.011967819 0.004427068 -0.016970866 10 6 -0.010921503 -0.002571549 -0.011041764 11 1 -0.000120248 -0.000001580 0.000306277 12 1 -0.000060373 0.000155703 0.000268777 13 16 0.023732254 -0.018830467 0.021714435 14 8 0.006775598 0.012582111 0.011261348 15 1 0.000613061 0.000384535 -0.000092047 16 1 -0.000277198 -0.000028255 -0.000538353 17 1 -0.000838684 0.000167288 -0.001457750 18 1 0.000282796 -0.000700169 -0.000300586 19 8 0.002315944 0.007090534 0.003867078 ------------------------------------------------------------------- Cartesian Forces: Max 0.023732254 RMS 0.006879645 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 = 0.000004923 at pt 33 Maximum DWI gradient std dev = 0.004427059 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26857 NET REACTION COORDINATE UP TO THIS POINT = 3.76933 # 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 2.782289 -1.116653 -0.424421 2 6 0 1.594980 -1.542892 0.168897 3 6 0 0.641069 -0.600442 0.596547 4 6 0 0.925825 0.775403 0.465275 5 6 0 2.141299 1.196662 -0.096542 6 6 0 3.059196 0.252267 -0.557623 7 1 0 3.496872 -1.850161 -0.796586 8 1 0 1.386234 -2.606218 0.268365 9 6 0 -0.747598 -0.976834 0.930766 10 6 0 -0.249047 1.689469 0.646767 11 1 0 2.348684 2.259797 -0.209791 12 1 0 3.984303 0.574408 -1.031673 13 16 0 -1.853520 -0.227293 -0.502772 14 8 0 -1.237327 1.303955 -0.362527 15 1 0 -0.716141 1.635689 1.644335 16 1 0 -0.048938 2.744586 0.386385 17 1 0 -0.930269 -2.055838 0.986502 18 1 0 -1.114603 -0.555051 1.877981 19 8 0 -3.200784 -0.616554 -0.127084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394062 0.000000 3 C 2.427689 1.407496 0.000000 4 C 2.796050 2.431070 1.411122 0.000000 5 C 2.422767 2.806080 2.441443 1.403736 0.000000 6 C 1.402984 2.427830 2.811861 2.423070 1.395355 7 H 1.089573 2.154940 3.414415 3.885378 3.407458 8 H 2.155858 1.088178 2.164743 3.418495 3.894250 9 C 3.783673 2.527555 1.477081 2.467257 3.758347 10 C 4.267406 3.751926 2.457339 1.499593 2.551297 11 H 3.410938 3.895115 3.427404 2.164178 1.089077 12 H 2.161777 3.410747 3.899819 3.411091 2.158318 13 S 4.720998 3.751545 2.751493 3.109223 4.260428 14 O 4.692599 4.050791 2.841641 2.375678 3.390777 15 H 4.908579 4.197806 2.817829 2.196890 3.374665 16 H 4.856173 4.596981 3.421913 2.198651 2.725147 17 H 4.081159 2.703418 2.177004 3.425301 4.602854 18 H 4.560944 3.352407 2.174055 2.815882 4.191436 19 O 6.011295 4.893368 3.909442 4.395148 5.641501 6 7 8 9 10 6 C 0.000000 7 H 2.160756 0.000000 8 H 3.413502 2.482043 0.000000 9 C 4.268216 4.664973 2.765304 0.000000 10 C 3.802706 5.352023 4.611969 2.727339 0.000000 11 H 2.157775 4.307484 4.983277 4.622079 2.794131 12 H 1.088265 2.484228 4.307719 5.352420 4.688472 13 S 4.936372 5.598814 4.092669 1.959568 2.751318 14 O 4.427666 5.705216 4.750847 2.667291 1.464238 15 H 4.584283 5.988216 4.930218 2.708403 1.102820 16 H 4.094302 5.923165 5.541187 3.825368 1.105041 17 H 4.860813 4.777163 2.486931 1.095776 3.821885 18 H 4.899441 5.486011 3.612801 1.099913 2.702396 19 O 6.334632 6.843144 5.015563 2.695732 3.824832 11 12 13 14 15 11 H 0.000000 12 H 2.488227 0.000000 13 S 4.891827 5.916302 0.000000 14 O 3.714355 5.314641 1.656528 0.000000 15 H 3.635993 5.511943 3.061765 2.099805 0.000000 16 H 2.517745 4.794538 3.588758 2.012102 1.804786 17 H 5.550437 5.928258 2.532569 3.633507 3.755790 18 H 4.927121 5.978344 2.514241 2.913905 2.238907 19 O 6.251146 7.339083 1.451821 2.756620 3.792621 16 17 18 19 16 H 0.000000 17 H 4.917413 0.000000 18 H 3.774666 1.755298 0.000000 19 O 4.636275 2.909785 2.894170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728970 0.7236355 0.6057034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4316140396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 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) = -0.640608049363E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840416 0.000576228 0.002528019 2 6 -0.001035927 -0.000456826 0.001064700 3 6 -0.003738159 -0.001218653 -0.008408926 4 6 -0.003725793 -0.001051097 -0.007122958 5 6 -0.001867373 0.000066194 0.001756185 6 6 -0.000063117 -0.000294235 0.002927359 7 1 0.000084919 0.000012021 0.000321600 8 1 0.000113166 -0.000056840 0.000229425 9 6 -0.008631525 0.002308683 -0.013304678 10 6 -0.005180952 0.000023086 -0.005969972 11 1 -0.000073054 0.000004270 0.000328409 12 1 -0.000004746 0.000112180 0.000333661 13 16 0.020470521 -0.016369781 0.017108023 14 8 0.000273243 0.009139043 0.006155248 15 1 0.000441781 0.000303651 -0.000063708 16 1 -0.000040827 0.000077900 -0.000304259 17 1 -0.000622966 0.000020311 -0.001195449 18 1 0.000156259 -0.000642445 -0.000345790 19 8 0.002604136 0.007446311 0.003963110 ------------------------------------------------------------------- Cartesian Forces: Max 0.020470521 RMS 0.005426707 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 = 0.000002993 at pt 33 Maximum DWI gradient std dev = 0.004154779 at pt 35 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.03749 # 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 2.783358 -1.116025 -0.420635 2 6 0 1.593556 -1.543659 0.169890 3 6 0 0.635884 -0.601974 0.584972 4 6 0 0.920688 0.774067 0.455761 5 6 0 2.138951 1.196729 -0.094509 6 6 0 3.059163 0.251993 -0.553435 7 1 0 3.498862 -1.849864 -0.790290 8 1 0 1.387948 -2.607277 0.272186 9 6 0 -0.757626 -0.975136 0.914456 10 6 0 -0.254004 1.690614 0.640383 11 1 0 2.347832 2.259925 -0.204247 12 1 0 3.984773 0.575934 -1.025436 13 16 0 -1.843520 -0.235325 -0.494994 14 8 0 -1.239310 1.312383 -0.357520 15 1 0 -0.709901 1.640424 1.644008 16 1 0 -0.048582 2.746346 0.382343 17 1 0 -0.938581 -2.056492 0.968700 18 1 0 -1.112747 -0.565224 1.873459 19 8 0 -3.197970 -0.608434 -0.122743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395428 0.000000 3 C 2.426342 1.405774 0.000000 4 C 2.794647 2.430294 1.411134 0.000000 5 C 2.422900 2.806615 2.440540 1.402000 0.000000 6 C 1.401848 2.428079 2.810251 2.421593 1.396398 7 H 1.089546 2.155434 3.412509 3.883895 3.408108 8 H 2.156618 1.088128 2.164411 3.418409 3.894731 9 C 3.786936 2.530939 1.479757 2.467155 3.758346 10 C 4.269489 3.754379 2.459863 1.501347 2.551513 11 H 3.410798 3.895659 3.426966 2.163359 1.089064 12 H 2.161459 3.411655 3.898196 3.409078 2.158488 13 S 4.710536 3.737285 2.729139 3.092515 4.251027 14 O 4.699255 4.057125 2.840669 2.369979 3.390456 15 H 4.905468 4.197299 2.821532 2.195752 3.366788 16 H 4.856189 4.598467 3.423565 2.198809 2.722867 17 H 4.082592 2.704221 2.177570 3.425209 4.602723 18 H 4.554764 3.344182 2.172385 2.817521 4.189381 19 O 6.010214 4.890706 3.898633 4.382844 5.634015 6 7 8 9 10 6 C 0.000000 7 H 2.160380 0.000000 8 H 3.413215 2.481630 0.000000 9 C 4.269476 4.667869 2.771260 0.000000 10 C 3.804195 5.354046 4.615565 2.726715 0.000000 11 H 2.158637 4.307979 4.983776 4.621795 2.794113 12 H 1.088336 2.485135 4.308149 5.353442 4.688783 13 S 4.927189 5.588826 4.081312 1.926923 2.743151 14 O 4.431667 5.712912 4.760540 2.661331 1.452480 15 H 4.578465 5.985115 4.932122 2.715820 1.103460 16 H 4.093355 5.923224 5.544099 3.825613 1.106053 17 H 4.860859 4.777828 2.490227 1.097733 3.823250 18 H 4.895149 5.478393 3.603821 1.101737 2.710483 19 O 6.330682 6.843561 5.018165 2.676851 3.812469 11 12 13 14 15 11 H 0.000000 12 H 2.487921 0.000000 13 S 4.886536 5.908341 0.000000 14 O 3.713343 5.317848 1.667143 0.000000 15 H 3.626233 5.504456 3.062491 2.096187 0.000000 16 H 2.514657 4.791710 3.589134 2.005363 1.803387 17 H 5.550475 5.928377 2.505587 3.632990 3.765040 18 H 4.926859 5.974156 2.500486 2.918680 2.253845 19 O 6.244201 7.335487 1.453381 2.753363 3.790680 16 17 18 19 16 H 0.000000 17 H 4.919672 0.000000 18 H 3.784491 1.752941 0.000000 19 O 4.629072 2.897061 2.887013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809626 0.7264263 0.6064874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6611275994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000044 -0.000033 -0.000058 Rot= 1.000000 -0.000065 0.000056 0.000002 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) = -0.662824097286E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665562 0.000299385 0.002707284 2 6 -0.000945109 -0.000576491 0.000358504 3 6 -0.003408073 -0.000957661 -0.007641048 4 6 -0.003399156 -0.000777749 -0.006147238 5 6 -0.001440076 0.000016959 0.001119774 6 6 0.000024186 -0.000093974 0.002886102 7 1 0.000140464 0.000020937 0.000405580 8 1 0.000085199 -0.000054990 0.000209741 9 6 -0.005341351 0.000170363 -0.009259206 10 6 -0.002191171 0.001311832 -0.003279348 11 1 -0.000035277 0.000003159 0.000314813 12 1 0.000052997 0.000068276 0.000390210 13 16 0.016432936 -0.013347047 0.011736826 14 8 -0.003408105 0.006696248 0.003566094 15 1 0.000327633 0.000250895 -0.000039797 16 1 0.000059558 0.000117814 -0.000192144 17 1 -0.000366587 -0.000122330 -0.000884511 18 1 0.000112226 -0.000597222 -0.000285010 19 8 0.002634143 0.007571596 0.004033375 ------------------------------------------------------------------- Cartesian Forces: Max 0.016432936 RMS 0.004211659 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 = 0.000001735 at pt 33 Maximum DWI gradient std dev = 0.003465253 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 4.30576 # 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 2.784621 -1.115643 -0.415615 2 6 0 1.591941 -1.544778 0.169943 3 6 0 0.630254 -0.603512 0.571925 4 6 0 0.914808 0.772843 0.445275 5 6 0 2.136585 1.196744 -0.092958 6 6 0 3.059374 0.251849 -0.548168 7 1 0 3.502536 -1.849413 -0.780718 8 1 0 1.389452 -2.608565 0.276162 9 6 0 -0.764894 -0.976523 0.900687 10 6 0 -0.256906 1.693350 0.635400 11 1 0 2.347372 2.260051 -0.197904 12 1 0 3.986566 0.577052 -1.016348 13 16 0 -1.833522 -0.243476 -0.488645 14 8 0 -1.245313 1.320406 -0.353296 15 1 0 -0.703727 1.645573 1.643620 16 1 0 -0.047179 2.748990 0.378344 17 1 0 -0.943785 -2.060091 0.952554 18 1 0 -1.110496 -0.577453 1.869368 19 8 0 -3.194506 -0.597974 -0.117129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396252 0.000000 3 C 2.424626 1.404426 0.000000 4 C 2.793513 2.430162 1.411158 0.000000 5 C 2.423054 2.807436 2.439678 1.400759 0.000000 6 C 1.401104 2.428355 2.808358 2.420233 1.396991 7 H 1.089551 2.155674 3.410560 3.882734 3.408506 8 H 2.157283 1.088084 2.164277 3.418744 3.895489 9 C 3.788279 2.532108 1.481100 2.467606 3.758856 10 C 4.271529 3.757707 2.463059 1.502129 2.550671 11 H 3.410850 3.896500 3.426533 2.162801 1.089067 12 H 2.161196 3.412283 3.896303 3.407400 2.158494 13 S 4.700347 3.723027 2.706405 3.075456 4.241764 14 O 4.709415 4.066089 2.841699 2.367206 3.394158 15 H 4.902381 4.197637 2.826026 2.194845 3.359245 16 H 4.856423 4.600716 3.425735 2.198875 2.720370 17 H 4.082264 2.703319 2.178095 3.425962 4.603124 18 H 4.547827 3.335705 2.171232 2.820141 4.188321 19 O 6.008913 4.887630 3.886337 4.368283 5.625134 6 7 8 9 10 6 C 0.000000 7 H 2.160040 0.000000 8 H 3.413228 2.481619 0.000000 9 C 4.270023 4.669049 2.773950 0.000000 10 C 3.804796 5.356301 4.620175 2.730687 0.000000 11 H 2.159284 4.308337 4.984553 4.622609 2.792456 12 H 1.088409 2.485465 4.308565 5.353969 4.688437 13 S 4.918264 5.580131 4.070152 1.899887 2.738703 14 O 4.439608 5.724728 4.772318 2.660669 1.446913 15 H 4.572454 5.982056 4.934474 2.726000 1.103829 16 H 4.092042 5.923614 5.547769 3.829804 1.106544 17 H 4.860299 4.776859 2.490447 1.099460 3.828930 18 H 4.890811 5.470000 3.593530 1.103195 2.721735 19 O 6.326058 6.845204 5.020939 2.661253 3.800784 11 12 13 14 15 11 H 0.000000 12 H 2.487829 0.000000 13 S 4.881809 5.901285 0.000000 14 O 3.716782 5.325859 1.676316 0.000000 15 H 3.616352 5.496910 3.064555 2.094451 0.000000 16 H 2.510975 4.788901 3.591315 2.002917 1.802640 17 H 5.551477 5.927854 2.483703 3.636472 3.777187 18 H 4.927666 5.969948 2.488883 2.925796 2.271182 19 O 6.235963 7.331922 1.454637 2.745052 3.786518 16 17 18 19 16 H 0.000000 17 H 4.925533 0.000000 18 H 3.797239 1.751158 0.000000 19 O 4.620966 2.889248 2.879182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871541 0.7290935 0.6071370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8377915261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 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) = -0.680084673139E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703469 0.000106347 0.002692623 2 6 -0.000791942 -0.000596138 -0.000246768 3 6 -0.002633938 -0.000755448 -0.006447308 4 6 -0.002943986 -0.000529715 -0.005228559 5 6 -0.001151332 -0.000016027 0.000600296 6 6 0.000199143 -0.000046439 0.002800325 7 1 0.000181368 0.000023092 0.000454277 8 1 0.000051240 -0.000047654 0.000146593 9 6 -0.002634140 -0.001490620 -0.005672904 10 6 -0.001181346 0.001512098 -0.002292292 11 1 -0.000017417 -0.000002629 0.000259193 12 1 0.000099923 0.000036416 0.000429936 13 16 0.012306227 -0.010180898 0.006788775 14 8 -0.004909992 0.004968853 0.002728759 15 1 0.000257931 0.000214153 -0.000038537 16 1 0.000057798 0.000108616 -0.000178469 17 1 -0.000136887 -0.000218757 -0.000596565 18 1 0.000123775 -0.000548207 -0.000180446 19 8 0.002420105 0.007462957 0.003981070 ------------------------------------------------------------------- Cartesian Forces: Max 0.012306227 RMS 0.003218092 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 = 0.000001000 at pt 33 Maximum DWI gradient std dev = 0.003494711 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 4.57408 # 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 2.786525 -1.115520 -0.409504 2 6 0 1.590399 -1.546175 0.168808 3 6 0 0.625115 -0.605102 0.558520 4 6 0 0.908473 0.771768 0.434029 5 6 0 2.134140 1.196695 -0.092079 6 6 0 3.060121 0.251708 -0.541717 7 1 0 3.508188 -1.848897 -0.768006 8 1 0 1.390513 -2.610013 0.279013 9 6 0 -0.768789 -0.981198 0.890433 10 6 0 -0.259348 1.696544 0.630449 11 1 0 2.346983 2.260091 -0.191907 12 1 0 3.989993 0.577857 -1.004068 13 16 0 -1.824283 -0.251143 -0.484380 14 8 0 -1.254439 1.327876 -0.348747 15 1 0 -0.697433 1.651091 1.642918 16 1 0 -0.046142 2.751692 0.372981 17 1 0 -0.945063 -2.066632 0.939118 18 1 0 -1.107045 -0.591491 1.866587 19 8 0 -3.190697 -0.585123 -0.110262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422662 1.403306 0.000000 4 C 2.792935 2.430685 1.411227 0.000000 5 C 2.423366 2.808390 2.438629 1.399862 0.000000 6 C 1.400589 2.428438 2.806047 2.419118 1.397359 7 H 1.089569 2.155730 3.408637 3.882176 3.408887 8 H 2.157872 1.088048 2.164169 3.419479 3.896372 9 C 3.787894 2.530950 1.481412 2.468684 3.759727 10 C 4.273938 3.761636 2.466783 1.502529 2.549643 11 H 3.411054 3.897460 3.425974 2.162455 1.089072 12 H 2.160871 3.412506 3.894031 3.406096 2.158442 13 S 4.691728 3.709962 2.685606 3.059049 4.233114 14 O 4.722634 4.076903 2.844690 2.366470 3.400817 15 H 4.899443 4.198772 2.831159 2.193981 3.351790 16 H 4.857120 4.603435 3.428276 2.198889 2.718074 17 H 4.080214 2.700523 2.178620 3.427423 4.603712 18 H 4.540384 3.327173 2.170623 2.823652 4.187991 19 O 6.008165 4.884709 3.874027 4.352080 5.615078 6 7 8 9 10 6 C 0.000000 7 H 2.159748 0.000000 8 H 3.413303 2.481953 0.000000 9 C 4.269855 4.668603 2.772987 0.000000 10 C 3.805311 5.359118 4.625146 2.738142 0.000000 11 H 2.159752 4.308603 4.985429 4.624440 2.790487 12 H 1.088487 2.485356 4.308840 5.354044 4.688283 13 S 4.910555 5.573913 4.059797 1.880733 2.735937 14 O 4.450932 5.740233 4.785062 2.665191 1.443935 15 H 4.566192 5.979107 4.937283 2.738663 1.104119 16 H 4.090899 5.924570 5.551638 3.837244 1.106835 17 H 4.858917 4.774215 2.487151 1.100732 3.837574 18 H 4.886326 5.461000 3.582265 1.104159 2.735275 19 O 6.321326 6.848708 5.023863 2.650264 3.787805 11 12 13 14 15 11 H 0.000000 12 H 2.487769 0.000000 13 S 4.877633 5.896026 0.000000 14 O 3.723421 5.338168 1.684167 0.000000 15 H 3.606374 5.489110 3.068173 2.093192 0.000000 16 H 2.507553 4.786670 3.593588 2.002030 1.802288 17 H 5.553136 5.926556 2.468881 3.643761 3.791849 18 H 4.929425 5.965554 2.481393 2.934858 2.290630 19 O 6.226380 7.328964 1.455539 2.732313 3.780299 16 17 18 19 16 H 0.000000 17 H 4.934046 0.000000 18 H 3.812249 1.749994 0.000000 19 O 4.610432 2.887722 2.872207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918004 0.7314353 0.6075807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9626818069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000213 -0.000132 0.000111 Rot= 1.000000 -0.000050 0.000080 -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) = -0.693716527601E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-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 0.000899039 -0.000014922 0.002515499 2 6 -0.000512722 -0.000559778 -0.000668563 3 6 -0.001746681 -0.000645711 -0.005045010 4 6 -0.002448665 -0.000379445 -0.004407682 5 6 -0.000958034 -0.000049973 0.000184916 6 6 0.000423469 -0.000040227 0.002699700 7 1 0.000203993 0.000025025 0.000454407 8 1 0.000026457 -0.000041959 0.000059281 9 6 -0.000862849 -0.002328548 -0.003229087 10 6 -0.000966618 0.001188440 -0.001982246 11 1 -0.000021094 -0.000008013 0.000173937 12 1 0.000129534 0.000022628 0.000449358 13 16 0.008723424 -0.007398394 0.003273010 14 8 -0.005304224 0.003577790 0.002500446 15 1 0.000212009 0.000177416 -0.000048408 16 1 0.000017466 0.000074705 -0.000199876 17 1 0.000014285 -0.000250017 -0.000388151 18 1 0.000140392 -0.000480665 -0.000098064 19 8 0.002030820 0.007131647 0.003756533 ------------------------------------------------------------------- Cartesian Forces: Max 0.008723424 RMS 0.002488127 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 = 0.000000438 at pt 33 Maximum DWI gradient std dev = 0.003272454 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26835 NET REACTION COORDINATE UP TO THIS POINT = 4.84243 # 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 2.789513 -1.115600 -0.402647 2 6 0 1.589414 -1.547748 0.166544 3 6 0 0.621174 -0.606863 0.545966 4 6 0 0.902106 0.770713 0.422455 5 6 0 2.131620 1.196536 -0.092048 6 6 0 3.061699 0.251585 -0.534120 7 1 0 3.515783 -1.848288 -0.753208 8 1 0 1.391273 -2.611593 0.279590 9 6 0 -0.769784 -0.988173 0.883134 10 6 0 -0.262022 1.699288 0.624988 11 1 0 2.346118 2.259996 -0.187621 12 1 0 3.995108 0.578682 -0.988804 13 16 0 -1.816381 -0.257911 -0.482048 14 8 0 -1.265832 1.334323 -0.343565 15 1 0 -0.691056 1.656539 1.641755 16 1 0 -0.046229 2.753737 0.365724 17 1 0 -0.943080 -2.075042 0.928168 18 1 0 -1.102492 -0.606283 1.864873 19 8 0 -3.187013 -0.570299 -0.102471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420821 1.402396 0.000000 4 C 2.793077 2.431695 1.411344 0.000000 5 C 2.423895 2.809262 2.437367 1.399195 0.000000 6 C 1.400203 2.428200 2.803512 2.418341 1.397643 7 H 1.089584 2.155729 3.407015 3.882352 3.409397 8 H 2.158360 1.088029 2.164013 3.420481 3.897189 9 C 3.786564 2.528328 1.481163 2.470044 3.760596 10 C 4.276856 3.765797 2.470751 1.502819 2.548808 11 H 3.411376 3.898326 3.425267 2.162251 1.089078 12 H 2.160470 3.412315 3.891589 3.405171 2.158356 13 S 4.685744 3.699161 2.668380 3.044070 4.225426 14 O 4.738295 4.088885 2.849607 2.367361 3.409535 15 H 4.896805 4.200505 2.836493 2.193067 3.344425 16 H 4.858353 4.606275 3.430968 2.198850 2.716148 17 H 4.077236 2.696597 2.179110 3.429107 4.604112 18 H 4.533073 3.319192 2.170378 2.827560 4.187980 19 O 6.008854 4.882830 3.863172 4.335291 5.604433 6 7 8 9 10 6 C 0.000000 7 H 2.159551 0.000000 8 H 3.413245 2.482509 0.000000 9 C 4.269177 4.667280 2.769463 0.000000 10 C 3.806113 5.362512 4.629944 2.747164 0.000000 11 H 2.160053 4.308828 4.986221 4.626658 2.788749 12 H 1.088568 2.485043 4.308902 5.353819 4.688628 13 S 4.904891 5.570888 4.050797 1.868788 2.733531 14 O 4.464993 5.758530 4.797790 2.672984 1.441850 15 H 4.559770 5.976383 4.940500 2.752491 1.104406 16 H 4.090196 5.926092 5.555232 3.846184 1.107089 17 H 4.856927 4.770734 2.481480 1.101519 3.847250 18 H 4.881761 5.452099 3.571170 1.104692 2.749430 19 O 6.317295 6.854501 5.027281 2.643677 3.773035 11 12 13 14 15 11 H 0.000000 12 H 2.487545 0.000000 13 S 4.873699 5.893224 0.000000 14 O 3.731940 5.353953 1.690411 0.000000 15 H 3.596554 5.481035 3.072787 2.091815 0.000000 16 H 2.504655 4.785187 3.594743 2.001314 1.802193 17 H 5.554851 5.924756 2.460351 3.653115 3.807548 18 H 4.931652 5.960968 2.477708 2.944458 2.310720 19 O 6.215574 7.327251 1.456124 2.715998 3.772391 16 17 18 19 16 H 0.000000 17 H 4.943460 0.000000 18 H 3.827907 1.749309 0.000000 19 O 4.597058 2.891661 2.866524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958361 0.7332511 0.6077530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0434755479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000279 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 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) = -0.704818109051E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001135573 -0.000058894 0.002264088 2 6 -0.000159695 -0.000499603 -0.000872493 3 6 -0.001011008 -0.000610380 -0.003778105 4 6 -0.001964081 -0.000340701 -0.003678117 5 6 -0.000805280 -0.000091727 -0.000133290 6 6 0.000651690 -0.000008541 0.002575504 7 1 0.000210957 0.000029370 0.000417923 8 1 0.000020002 -0.000039902 -0.000019278 9 6 0.000029189 -0.002429309 -0.001965523 10 6 -0.000906646 0.000745835 -0.001822796 11 1 -0.000036974 -0.000009698 0.000083825 12 1 0.000142967 0.000023204 0.000448263 13 16 0.005921334 -0.005295895 0.001352081 14 8 -0.005155114 0.002439580 0.002322703 15 1 0.000178079 0.000137591 -0.000059272 16 1 -0.000018279 0.000036550 -0.000212853 17 1 0.000081705 -0.000232835 -0.000268048 18 1 0.000137609 -0.000399198 -0.000059301 19 8 0.001547970 0.006604551 0.003404687 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604551 RMS 0.001983090 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003182882 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26866 NET REACTION COORDINATE UP TO THIS POINT = 5.11110 # 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 2.793839 -1.115727 -0.395296 2 6 0 1.589410 -1.549407 0.163479 3 6 0 0.618595 -0.608929 0.534704 4 6 0 0.896070 0.769460 0.410923 5 6 0 2.129095 1.196227 -0.092916 6 6 0 3.064320 0.251606 -0.525513 7 1 0 3.525113 -1.847448 -0.737373 8 1 0 1.392249 -2.613314 0.277655 9 6 0 -0.768951 -0.996109 0.877348 10 6 0 -0.264958 1.701130 0.618984 11 1 0 2.344351 2.259783 -0.185851 12 1 0 4.001792 0.579900 -0.971073 13 16 0 -1.810084 -0.263728 -0.480967 14 8 0 -1.278642 1.339471 -0.337909 15 1 0 -0.684638 1.661457 1.640099 16 1 0 -0.047404 2.754771 0.356857 17 1 0 -0.939261 -2.084054 0.918587 18 1 0 -1.097369 -0.620812 1.863393 19 8 0 -3.183915 -0.554102 -0.094109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419386 1.401709 0.000000 4 C 2.793823 2.432919 1.411478 0.000000 5 C 2.424551 2.809894 2.436002 1.398691 0.000000 6 C 1.399898 2.427698 2.801098 2.417932 1.397889 7 H 1.089585 2.155762 3.405871 3.883125 3.410008 8 H 2.158723 1.088028 2.163833 3.421565 3.897803 9 C 3.785156 2.525394 1.480742 2.471250 3.761173 10 C 4.280151 3.769902 2.474701 1.503092 2.548180 11 H 3.411740 3.898961 3.424462 2.162111 1.089093 12 H 2.160052 3.411854 3.889306 3.404609 2.158243 13 S 4.682878 3.691185 2.655039 3.030876 4.218907 14 O 4.755669 4.101552 2.856086 2.369606 3.419534 15 H 4.894424 4.202541 2.841649 2.192070 3.337196 16 H 4.859954 4.608959 3.433608 2.198756 2.714499 17 H 4.074308 2.692622 2.179513 3.430554 4.604149 18 H 4.526380 3.312217 2.170274 2.831311 4.187940 19 O 6.011628 4.882788 3.854542 4.318928 5.593901 6 7 8 9 10 6 C 0.000000 7 H 2.159455 0.000000 8 H 3.413014 2.483131 0.000000 9 C 4.268346 4.665950 2.765098 0.000000 10 C 3.807241 5.366261 4.634357 2.756059 0.000000 11 H 2.160208 4.309028 4.986823 4.628593 2.787176 12 H 1.088649 2.484725 4.308788 5.353546 4.689414 13 S 4.901771 5.571198 4.043637 1.861548 2.730929 14 O 4.481067 5.778589 4.810102 2.681710 1.440137 15 H 4.553267 5.973843 4.944025 2.766144 1.104709 16 H 4.089895 5.927954 5.558346 3.854950 1.107339 17 H 4.854832 4.767476 2.475247 1.101967 3.856432 18 H 4.877257 5.443892 3.561296 1.104984 2.762766 19 O 6.314721 6.862769 5.031882 2.640293 3.756977 11 12 13 14 15 11 H 0.000000 12 H 2.487105 0.000000 13 S 4.869757 5.893201 0.000000 14 O 3.741146 5.372228 1.695035 0.000000 15 H 3.587041 5.472716 3.077643 2.090223 0.000000 16 H 2.502007 4.784292 3.594485 2.000430 1.802253 17 H 5.556151 5.922962 2.455743 3.662579 3.822861 18 H 4.933829 5.956287 2.476185 2.953185 2.330012 19 O 6.203877 7.327306 1.456498 2.697243 3.763318 16 17 18 19 16 H 0.000000 17 H 4.952290 0.000000 18 H 3.842738 1.748924 0.000000 19 O 4.581453 2.899099 2.861806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002984 0.7344350 0.6076119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0916171204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000321 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714081529542E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322695 -0.000036180 0.002019606 2 6 0.000175217 -0.000429753 -0.000897458 3 6 -0.000503878 -0.000607938 -0.002842174 4 6 -0.001521463 -0.000364276 -0.003049197 5 6 -0.000657102 -0.000127497 -0.000347636 6 6 0.000837947 0.000055678 0.002409829 7 1 0.000208319 0.000034898 0.000369390 8 1 0.000029269 -0.000037849 -0.000068185 9 6 0.000370003 -0.002154820 -0.001439221 10 6 -0.000812483 0.000362812 -0.001663899 11 1 -0.000052260 -0.000008887 0.000010890 12 1 0.000143964 0.000030236 0.000429252 13 16 0.003756441 -0.003807469 0.000509123 14 8 -0.004673945 0.001574969 0.002081380 15 1 0.000152113 0.000099757 -0.000066844 16 1 -0.000036257 0.000005105 -0.000207562 17 1 0.000095779 -0.000196392 -0.000207513 18 1 0.000122928 -0.000320531 -0.000050054 19 8 0.001042714 0.005928135 0.003010270 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928135 RMS 0.001612981 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003656012 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.38002 # 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 2.799583 -1.115706 -0.387476 2 6 0 1.590618 -1.551086 0.159997 3 6 0 0.617188 -0.611384 0.524443 4 6 0 0.890591 0.767848 0.399562 5 6 0 2.126690 1.195780 -0.094594 6 6 0 3.068068 0.251919 -0.516062 7 1 0 3.536042 -1.846221 -0.720880 8 1 0 1.394044 -2.615157 0.273774 9 6 0 -0.767184 -1.004167 0.871856 10 6 0 -0.267926 1.701970 0.612553 11 1 0 2.341624 2.259512 -0.186612 12 1 0 4.009857 0.581763 -0.951435 13 16 0 -1.805559 -0.268697 -0.480499 14 8 0 -1.292045 1.343328 -0.332033 15 1 0 -0.678108 1.665586 1.637983 16 1 0 -0.049242 2.754753 0.346922 17 1 0 -0.934737 -2.092937 0.909289 18 1 0 -1.091981 -0.634652 1.861498 19 8 0 -3.181771 -0.537103 -0.085359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418426 1.401223 0.000000 4 C 2.794898 2.434108 1.411604 0.000000 5 C 2.425187 2.810242 2.434676 1.398305 0.000000 6 C 1.399649 2.427085 2.799064 2.417842 1.398107 7 H 1.089579 2.155858 3.405196 3.884219 3.410612 8 H 2.158969 1.088041 2.163665 3.422573 3.898167 9 C 3.784202 2.522914 1.480358 2.472107 3.761422 10 C 4.283569 3.773773 2.478466 1.503366 2.547640 11 H 3.412062 3.899333 3.423642 2.161981 1.089123 12 H 2.159679 3.411311 3.887419 3.404357 2.158127 13 S 4.683312 3.686295 2.645192 3.019628 4.213810 14 O 4.774028 4.114544 2.863498 2.372827 3.430145 15 H 4.892075 4.204585 2.846463 2.190989 3.330079 16 H 4.861645 4.611326 3.436062 2.198602 2.712934 17 H 4.072066 2.689323 2.179811 3.431578 4.603887 18 H 4.520350 3.306251 2.170142 2.834581 4.187675 19 O 6.016864 4.885085 3.848306 4.303739 5.584149 6 7 8 9 10 6 C 0.000000 7 H 2.159431 0.000000 8 H 3.412671 2.483697 0.000000 9 C 4.267696 4.665149 2.761141 0.000000 10 C 3.808579 5.370090 4.638372 2.763995 0.000000 11 H 2.160252 4.309190 4.987209 4.629972 2.785546 12 H 1.088721 2.484505 4.308586 5.353474 4.690453 13 S 4.901484 5.574859 4.038843 1.856879 2.728114 14 O 4.498403 5.799556 4.821999 2.689899 1.438641 15 H 4.546669 5.971271 4.947690 2.778932 1.105024 16 H 4.089809 5.929875 5.560967 3.862703 1.107581 17 H 4.853084 4.765100 2.469779 1.102224 3.864454 18 H 4.872865 5.436467 3.552969 1.105182 2.774658 19 O 6.314154 6.873622 5.038389 2.639059 3.740457 11 12 13 14 15 11 H 0.000000 12 H 2.486523 0.000000 13 S 4.865936 5.896111 0.000000 14 O 3.750213 5.392014 1.698341 0.000000 15 H 3.577803 5.464135 3.082298 2.088476 0.000000 16 H 2.499232 4.783712 3.593122 1.999415 1.802386 17 H 5.556919 5.921598 2.453099 3.671031 3.837101 18 H 4.935644 5.951555 2.475494 2.960406 2.347838 19 O 6.191865 7.329493 1.456756 2.677298 3.753674 16 17 18 19 16 H 0.000000 17 H 4.959885 0.000000 18 H 3.856074 1.748721 0.000000 19 O 4.564637 2.908454 2.857794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058259 0.7349509 0.6071258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1147022682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000355 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -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) = -0.721882182308E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 0.001429308 0.000023042 0.001818690 2 6 0.000439357 -0.000355719 -0.000813680 3 6 -0.000191931 -0.000605245 -0.002230703 4 6 -0.001136698 -0.000398474 -0.002532350 5 6 -0.000500171 -0.000143654 -0.000459964 6 6 0.000954698 0.000133269 0.002201008 7 1 0.000200308 0.000040592 0.000326130 8 1 0.000045903 -0.000033625 -0.000086514 9 6 0.000447354 -0.001793009 -0.001248970 10 6 -0.000665547 0.000086553 -0.001483746 11 1 -0.000059239 -0.000007890 -0.000035050 12 1 0.000135815 0.000037742 0.000396567 13 16 0.002035916 -0.002732560 0.000212618 14 8 -0.003990496 0.000958611 0.001787650 15 1 0.000132456 0.000067564 -0.000070100 16 1 -0.000039263 -0.000016408 -0.000189015 17 1 0.000087197 -0.000159199 -0.000177964 18 1 0.000107636 -0.000256257 -0.000052596 19 8 0.000567396 0.005154668 0.002637988 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154668 RMS 0.001321587 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004437810 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 5.64903 # 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 2.806724 -1.115378 -0.379067 2 6 0 1.593111 -1.552722 0.156422 3 6 0 0.616668 -0.614237 0.514631 4 6 0 0.885807 0.765814 0.388343 5 6 0 2.124580 1.195255 -0.096891 6 6 0 3.072921 0.252638 -0.505958 7 1 0 3.548528 -1.844488 -0.703554 8 1 0 1.397117 -2.617067 0.268806 9 6 0 -0.765012 -1.012039 0.865907 10 6 0 -0.270632 1.701879 0.605842 11 1 0 2.338203 2.259254 -0.189364 12 1 0 4.019071 0.584373 -0.930449 13 16 0 -1.803000 -0.272880 -0.480237 14 8 0 -1.305270 1.346020 -0.326211 15 1 0 -0.671340 1.668805 1.635461 16 1 0 -0.051272 2.753803 0.336441 17 1 0 -0.930098 -2.101471 0.899454 18 1 0 -1.086350 -0.647899 1.858862 19 8 0 -3.180857 -0.519865 -0.076234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417889 1.400896 0.000000 4 C 2.796019 2.435093 1.411711 0.000000 5 C 2.425689 2.810338 2.433520 1.398009 0.000000 6 C 1.399439 2.426502 2.797545 2.417973 1.398289 7 H 1.089572 2.156001 3.404893 3.885357 3.411114 8 H 2.159121 1.088060 2.163529 3.423392 3.898298 9 C 3.783906 2.521201 1.480095 2.472658 3.761498 10 C 4.286853 3.777294 2.481938 1.503621 2.547066 11 H 3.412278 3.899473 3.422900 2.161842 1.089166 12 H 2.159388 3.410828 3.886036 3.404332 2.158030 13 S 4.687174 3.684685 2.638386 3.010482 4.210494 14 O 4.792679 4.127500 2.871144 2.376562 3.440812 15 H 4.889471 4.206368 2.850878 2.189841 3.323020 16 H 4.863193 4.613302 3.438254 2.198388 2.711306 17 H 4.070729 2.686969 2.180008 3.432210 4.603494 18 H 4.514742 3.300988 2.169876 2.837326 4.187154 19 O 6.024739 4.889959 3.844375 4.290287 5.575816 6 7 8 9 10 6 C 0.000000 7 H 2.159440 0.000000 8 H 3.412299 2.484136 0.000000 9 C 4.267453 4.665063 2.758160 0.000000 10 C 3.809954 5.373753 4.642012 2.770812 0.000000 11 H 2.160220 4.309290 4.987391 4.630864 2.783710 12 H 1.088779 2.484402 4.308372 5.353773 4.691543 13 S 4.904227 5.581996 4.036957 1.853612 2.725325 14 O 4.516233 5.820746 4.833528 2.696936 1.437301 15 H 4.539901 5.968375 4.951258 2.790684 1.105339 16 H 4.089749 5.931646 5.563150 3.869280 1.107808 17 H 4.851925 4.763797 2.465661 1.102379 3.871250 18 H 4.868561 5.429540 3.545915 1.105358 2.785123 19 O 6.315946 6.887146 5.047292 2.639350 3.724350 11 12 13 14 15 11 H 0.000000 12 H 2.485911 0.000000 13 S 4.862702 5.902041 0.000000 14 O 3.758673 5.412377 1.700675 0.000000 15 H 3.568748 5.455259 3.086580 2.086676 0.000000 16 H 2.496124 4.783213 3.591145 1.998368 1.802542 17 H 5.557269 5.920859 2.451377 3.678070 3.850148 18 H 4.937037 5.946771 2.474997 2.966173 2.364161 19 O 6.180317 7.334030 1.456952 2.657412 3.744043 16 17 18 19 16 H 0.000000 17 H 4.966186 0.000000 18 H 3.867910 1.748643 0.000000 19 O 4.547692 2.918794 2.854461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126466 0.7347899 0.6062665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1152548052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000394 -0.000191 0.000039 Rot= 1.000000 -0.000014 0.000093 -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) = -0.728462429627E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458859 0.000088595 0.001662243 2 6 0.000619548 -0.000281222 -0.000681415 3 6 -0.000015895 -0.000586016 -0.001849918 4 6 -0.000813823 -0.000415527 -0.002117773 5 6 -0.000338510 -0.000139797 -0.000486672 6 6 0.001000827 0.000203458 0.001964732 7 1 0.000188322 0.000045814 0.000293234 8 1 0.000062292 -0.000027827 -0.000083914 9 6 0.000420142 -0.001468445 -0.001190689 10 6 -0.000491820 -0.000090336 -0.001293356 11 1 -0.000056828 -0.000007444 -0.000055671 12 1 0.000121912 0.000042900 0.000355262 13 16 0.000659818 -0.001912563 0.000151435 14 8 -0.003224420 0.000536467 0.001463269 15 1 0.000116964 0.000041715 -0.000069695 16 1 -0.000033827 -0.000028652 -0.000164030 17 1 0.000072806 -0.000127973 -0.000164608 18 1 0.000095425 -0.000209575 -0.000058170 19 8 0.000158206 0.004336430 0.002325736 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336430 RMS 0.001088049 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005381653 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 5.91804 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815158 -1.114652 -0.369934 2 6 0 1.596848 -1.554254 0.152998 3 6 0 0.616782 -0.617424 0.504782 4 6 0 0.881819 0.763390 0.377222 5 6 0 2.122962 1.194726 -0.099552 6 6 0 3.078781 0.253813 -0.495403 7 1 0 3.562501 -1.842202 -0.685065 8 1 0 1.401687 -2.618963 0.263537 9 6 0 -0.762717 -1.019682 0.859044 10 6 0 -0.272825 1.700998 0.598991 11 1 0 2.334523 2.259072 -0.193331 12 1 0 4.029169 0.587704 -0.908691 13 16 0 -1.802602 -0.276248 -0.479952 14 8 0 -1.317625 1.347700 -0.320763 15 1 0 -0.664276 1.671049 1.632582 16 1 0 -0.053123 2.752109 0.325865 17 1 0 -0.925582 -2.109673 0.888388 18 1 0 -1.080431 -0.660927 1.855323 19 8 0 -3.181341 -0.503010 -0.066621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417689 1.400690 0.000000 4 C 2.796977 2.435778 1.411794 0.000000 5 C 2.425999 2.810243 2.432629 1.397784 0.000000 6 C 1.399262 2.426037 2.796581 2.418219 1.398430 7 H 1.089568 2.156166 3.404861 3.886337 3.411456 8 H 2.159198 1.088077 2.163431 3.423959 3.898242 9 C 3.784256 2.520281 1.479976 2.473054 3.761602 10 C 4.289795 3.780377 2.485026 1.503827 2.546384 11 H 3.412361 3.899430 3.422312 2.161699 1.089212 12 H 2.159189 3.410477 3.885180 3.404445 2.157964 13 S 4.694543 3.686487 2.634297 3.003616 4.209337 14 O 4.810976 4.140041 2.878396 2.380369 3.451082 15 H 4.886375 4.207663 2.854846 2.188649 3.316002 16 H 4.864464 4.614872 3.440136 2.198126 2.709569 17 H 4.070207 2.685507 2.180103 3.432562 4.603119 18 H 4.509240 3.296023 2.169420 2.839699 4.186492 19 O 6.035239 4.897391 3.842568 4.279023 5.569472 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411960 2.484415 0.000000 9 C 4.267718 4.665653 2.756261 0.000000 10 C 3.811208 5.377062 4.645275 2.776638 0.000000 11 H 2.160146 4.309313 4.987397 4.631480 2.781633 12 H 1.088819 2.484398 4.308189 5.354507 4.692513 13 S 4.910102 5.592728 4.038386 1.851207 2.722837 14 O 4.533814 5.841559 4.844634 2.702659 1.436097 15 H 4.532919 5.964903 4.954461 2.801443 1.105640 16 H 4.089595 5.933162 5.564959 3.874817 1.108017 17 H 4.851378 4.763422 2.462925 1.102483 3.876991 18 H 4.864330 5.422711 3.539575 1.105540 2.794511 19 O 6.320266 6.903283 5.058697 2.640748 3.709469 11 12 13 14 15 11 H 0.000000 12 H 2.485364 0.000000 13 S 4.860638 5.910988 0.000000 14 O 3.766300 5.432445 1.702278 0.000000 15 H 3.559849 5.446112 3.090396 2.084940 0.000000 16 H 2.492690 4.782665 3.589006 1.997362 1.802695 17 H 5.557367 5.920718 2.450096 3.683636 3.862119 18 H 4.938146 5.941958 2.474474 2.970892 2.379267 19 O 6.170081 7.340994 1.457115 2.638779 3.734895 16 17 18 19 16 H 0.000000 17 H 4.971372 0.000000 18 H 3.878585 1.748658 0.000000 19 O 4.531621 2.929481 2.851778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207288 0.7339658 0.6050193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0934505636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000439 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -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) = -0.734027422242E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425467 0.000140595 0.001535009 2 6 0.000721835 -0.000210505 -0.000540804 3 6 0.000076940 -0.000547140 -0.001605043 4 6 -0.000551513 -0.000407733 -0.001781370 5 6 -0.000184758 -0.000123980 -0.000452120 6 6 0.000991968 0.000252561 0.001725453 7 1 0.000172589 0.000049877 0.000268347 8 1 0.000073863 -0.000021642 -0.000071201 9 6 0.000359672 -0.001208897 -0.001183362 10 6 -0.000323181 -0.000191459 -0.001109902 11 1 -0.000047799 -0.000007200 -0.000058439 12 1 0.000105917 0.000044967 0.000310785 13 16 -0.000403525 -0.001262842 0.000171763 14 8 -0.002478681 0.000259978 0.001127045 15 1 0.000103119 0.000021732 -0.000066686 16 1 -0.000025309 -0.000033724 -0.000137811 17 1 0.000059156 -0.000103162 -0.000160970 18 1 0.000085582 -0.000178610 -0.000064410 19 8 -0.000161342 0.003527184 0.002093714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527184 RMS 0.000907126 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006394789 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 6.18700 # 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 2.824661 -1.113522 -0.360048 2 6 0 1.601672 -1.555623 0.149892 3 6 0 0.617339 -0.620815 0.494632 4 6 0 0.878695 0.760680 0.366260 5 6 0 2.122008 1.194257 -0.102288 6 6 0 3.085480 0.255415 -0.484601 7 1 0 3.577700 -1.839413 -0.665288 8 1 0 1.407689 -2.620758 0.258527 9 6 0 -0.760452 -1.027105 0.850983 10 6 0 -0.274351 1.699491 0.592130 11 1 0 2.331045 2.258998 -0.197728 12 1 0 4.039854 0.591623 -0.886734 13 16 0 -1.804450 -0.278724 -0.479549 14 8 0 -1.328550 1.348542 -0.316062 15 1 0 -0.657032 1.672285 1.629365 16 1 0 -0.054564 2.749885 0.315584 17 1 0 -0.921272 -2.117603 0.875496 18 1 0 -1.074264 -0.674162 1.850783 19 8 0 -3.183226 -0.487203 -0.056320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396851 0.000000 3 C 2.417749 1.400579 0.000000 4 C 2.797667 2.436138 1.411848 0.000000 5 C 2.426109 2.810014 2.432042 1.397624 0.000000 6 C 1.399118 2.425721 2.796139 2.418503 1.398522 7 H 1.089567 2.156326 3.405016 3.887056 3.411622 8 H 2.159214 1.088092 2.163370 3.424261 3.898048 9 C 3.785115 2.520018 1.479988 2.473446 3.761881 10 C 4.292268 3.782963 2.487657 1.503961 2.545588 11 H 3.412316 3.899251 3.421911 2.161564 1.089257 12 H 2.159077 3.410276 3.884814 3.404629 2.157928 13 S 4.705299 3.691657 2.632701 2.999170 4.210590 14 O 4.828339 4.151805 2.884800 2.383920 3.460615 15 H 4.882691 4.208322 2.858313 2.187445 3.309109 16 H 4.865422 4.616055 3.441676 2.197834 2.707778 17 H 4.070228 2.684692 2.180081 3.432742 4.602828 18 H 4.503602 3.290994 2.168758 2.841941 4.185885 19 O 6.048077 4.907066 3.842616 4.270245 5.565513 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411685 2.484528 0.000000 9 C 4.268470 4.666742 2.755280 0.000000 10 C 3.812240 5.379893 4.648129 2.781659 0.000000 11 H 2.160050 4.309262 4.987262 4.632022 2.779391 12 H 1.088841 2.484464 4.308051 5.355640 4.693269 13 S 4.919018 5.606941 4.043230 1.849410 2.720851 14 O 4.550493 5.861425 4.855151 2.707106 1.435030 15 H 4.525789 5.960740 4.957065 2.811278 1.105913 16 H 4.089322 5.934401 5.566439 3.879508 1.108202 17 H 4.851303 4.763628 2.461274 1.102565 3.881883 18 H 4.860206 5.415643 3.533356 1.105734 2.803266 19 O 6.327052 6.921665 5.072247 2.642826 3.696441 11 12 13 14 15 11 H 0.000000 12 H 2.484934 0.000000 13 S 4.860224 5.922768 0.000000 14 O 3.773005 5.451454 1.703292 0.000000 15 H 3.551212 5.436848 3.093627 2.083371 0.000000 16 H 2.489094 4.782041 3.587033 1.996442 1.802834 17 H 5.557339 5.920990 2.449005 3.687797 3.873164 18 H 4.939226 5.937206 2.473861 2.975098 2.393517 19 O 6.161883 7.350261 1.457262 2.622451 3.726471 16 17 18 19 16 H 0.000000 17 H 4.975653 0.000000 18 H 3.888537 1.748747 0.000000 19 O 4.517254 2.939885 2.849512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298625 0.7325312 0.6034004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0498028910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000482 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000104 -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) = -0.738776147336E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 0.001345508 0.000170747 0.001420173 2 6 0.000759534 -0.000148183 -0.000415604 3 6 0.000123284 -0.000493488 -0.001429988 4 6 -0.000347576 -0.000378935 -0.001501660 5 6 -0.000052485 -0.000104398 -0.000380604 6 6 0.000947614 0.000275873 0.001506570 7 1 0.000153901 0.000052155 0.000247188 8 1 0.000079035 -0.000015882 -0.000056274 9 6 0.000295493 -0.001008247 -0.001193350 10 6 -0.000183410 -0.000240349 -0.000947398 11 1 -0.000035876 -0.000006736 -0.000051246 12 1 0.000090909 0.000044282 0.000268224 13 16 -0.001166669 -0.000749405 0.000199166 14 8 -0.001827171 0.000090834 0.000797587 15 1 0.000089117 0.000006942 -0.000061929 16 1 -0.000016950 -0.000033906 -0.000113638 17 1 0.000048063 -0.000083174 -0.000162780 18 1 0.000076667 -0.000159272 -0.000071033 19 8 -0.000378990 0.002781141 0.001946594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781141 RMS 0.000775329 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007346177 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.45592 # 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 2.834880 -1.112062 -0.349545 2 6 0 1.607312 -1.556790 0.147181 3 6 0 0.618201 -0.624249 0.484154 4 6 0 0.876438 0.757839 0.355625 5 6 0 2.121810 1.193879 -0.104806 6 6 0 3.092787 0.257347 -0.473730 7 1 0 3.593643 -1.836254 -0.644471 8 1 0 1.414794 -2.622382 0.254051 9 6 0 -0.758305 -1.034297 0.841611 10 6 0 -0.275202 1.697537 0.585361 11 1 0 2.328141 2.259039 -0.201891 12 1 0 4.050819 0.595916 -0.865053 13 16 0 -1.808414 -0.280263 -0.479035 14 8 0 -1.337708 1.348741 -0.312472 15 1 0 -0.649898 1.672544 1.625813 16 1 0 -0.055513 2.747348 0.305901 17 1 0 -0.917193 -2.125276 0.860412 18 1 0 -1.068019 -0.687901 1.845198 19 8 0 -3.186301 -0.473020 -0.045099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396941 0.000000 3 C 2.417991 1.400545 0.000000 4 C 2.798087 2.436213 1.411868 0.000000 5 C 2.426052 2.809695 2.431729 1.397527 0.000000 6 C 1.399006 2.425542 2.796127 2.418785 1.398568 7 H 1.089567 2.156461 3.405291 3.887507 3.411632 8 H 2.159177 1.088105 2.163341 3.424330 3.897756 9 C 3.786276 2.520194 1.480096 2.473928 3.762385 10 C 4.294241 3.785037 2.489799 1.504023 2.544734 11 H 3.412170 3.898973 3.421681 2.161450 1.089294 12 H 2.159037 3.410203 3.884846 3.404845 2.157918 13 S 4.718987 3.699845 2.633348 2.997123 4.214239 14 O 4.844318 4.162516 2.890135 2.387041 3.469204 15 H 4.878498 4.208319 2.861244 2.186267 3.302504 16 H 4.866110 4.616902 3.442866 2.197533 2.706045 17 H 4.070461 2.684213 2.179928 3.432823 4.602606 18 H 4.497714 3.285670 2.167909 2.844275 4.185526 19 O 6.062647 4.918359 3.844114 4.263970 5.564006 6 7 8 9 10 6 C 0.000000 7 H 2.159438 0.000000 8 H 3.411475 2.484497 0.000000 9 C 4.269587 4.668086 2.754923 0.000000 10 C 3.813026 5.382205 4.650543 2.786032 0.000000 11 H 2.159942 4.309152 4.987019 4.632614 2.777129 12 H 1.088847 2.484575 4.307954 5.357049 4.693796 13 S 4.930601 5.624118 4.051174 1.848081 2.719443 14 O 4.565789 5.879851 4.864878 2.710440 1.434114 15 H 4.518689 5.955963 4.958938 2.820233 1.106147 16 H 4.088975 5.935398 5.567629 3.883522 1.108361 17 H 4.851470 4.764016 2.460274 1.102648 3.886091 18 H 4.856256 5.408166 3.526801 1.105938 2.811772 19 O 6.335937 6.941563 5.087172 2.645080 3.685552 11 12 13 14 15 11 H 0.000000 12 H 2.484629 0.000000 13 S 4.861682 5.936944 0.000000 14 O 3.778799 5.468849 1.703808 0.000000 15 H 3.543049 5.427732 3.096127 2.082037 0.000000 16 H 2.485579 4.781396 3.585417 1.995623 1.802960 17 H 5.557238 5.921423 2.447952 3.690702 3.883390 18 H 4.940539 5.932634 2.473138 2.979292 2.407209 19 O 6.156119 7.361443 1.457404 2.609137 3.718700 16 17 18 19 16 H 0.000000 17 H 4.979201 0.000000 18 H 3.898145 1.748885 0.000000 19 O 4.505087 2.949364 2.847194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397091 0.7305951 0.6014711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9869299050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000513 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 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) = -0.742896609723E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 0.001236017 0.000180474 0.001307265 2 6 0.000748581 -0.000097822 -0.000317652 3 6 0.000144325 -0.000433217 -0.001288719 4 6 -0.000198458 -0.000337899 -0.001266573 5 6 0.000049233 -0.000085569 -0.000291623 6 6 0.000883958 0.000276743 0.001322758 7 1 0.000134107 0.000052263 0.000226665 8 1 0.000078421 -0.000011034 -0.000043529 9 6 0.000238647 -0.000854416 -0.001202049 10 6 -0.000083459 -0.000255858 -0.000813704 11 1 -0.000024068 -0.000005885 -0.000039776 12 1 0.000078450 0.000041665 0.000231225 13 16 -0.001656054 -0.000359890 0.000204459 14 8 -0.001306103 -0.000004696 0.000492701 15 1 0.000074497 -0.000003378 -0.000056257 16 1 -0.000010242 -0.000031255 -0.000093188 17 1 0.000039640 -0.000066449 -0.000166203 18 1 0.000067962 -0.000147105 -0.000077665 19 8 -0.000495454 0.002143328 0.001871867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143328 RMS 0.000684028 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008121149 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 6.72485 # 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 2.845401 -1.110382 -0.338687 2 6 0 1.613430 -1.557748 0.144839 3 6 0 0.619261 -0.627578 0.473479 4 6 0 0.874958 0.755017 0.345508 5 6 0 2.122347 1.193603 -0.106854 6 6 0 3.100437 0.259479 -0.462895 7 1 0 3.609743 -1.832889 -0.623146 8 1 0 1.422527 -2.623799 0.250123 9 6 0 -0.756320 -1.041233 0.831001 10 6 0 -0.275500 1.695306 0.578741 11 1 0 2.326018 2.259178 -0.205324 12 1 0 4.061790 0.600360 -0.843919 13 16 0 -1.814142 -0.280910 -0.478483 14 8 0 -1.345034 1.348492 -0.310262 15 1 0 -0.643248 1.671934 1.621913 16 1 0 -0.056017 2.744688 0.296981 17 1 0 -0.913353 -2.132670 0.843121 18 1 0 -1.061925 -0.702245 1.838603 19 8 0 -3.190175 -0.460755 -0.032767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798300 2.436081 1.411852 0.000000 5 C 2.425881 2.809319 2.431615 1.397486 0.000000 6 C 1.398925 2.425457 2.796409 2.419056 1.398575 7 H 1.089565 2.156563 3.405634 3.887750 3.411533 8 H 2.159097 1.088115 2.163336 3.424227 3.897402 9 C 3.787525 2.520580 1.480254 2.474527 3.763081 10 C 4.295764 3.786646 2.491479 1.504026 2.543898 11 H 3.411961 3.898630 3.421571 2.161363 1.089325 12 H 2.159050 3.410210 3.885148 3.405077 2.157925 13 S 4.734861 3.710404 2.635879 2.997226 4.219981 14 O 4.858663 4.172032 2.894400 2.389688 3.476793 15 H 4.874003 4.207754 2.863666 2.185153 3.296354 16 H 4.866607 4.617483 3.443737 2.197239 2.704480 17 H 4.070624 2.683798 2.179643 3.432843 4.602393 18 H 4.491588 3.279977 2.166916 2.846833 4.185526 19 O 6.078139 4.930472 3.846545 4.259871 5.564645 6 7 8 9 10 6 C 0.000000 7 H 2.159416 0.000000 8 H 3.411315 2.484361 0.000000 9 C 4.270900 4.669450 2.754870 0.000000 10 C 3.813601 5.384033 4.652521 2.789887 0.000000 11 H 2.159829 4.309007 4.986701 4.633301 2.774996 12 H 1.088842 2.484711 4.307881 5.358578 4.694140 13 S 4.944224 5.643411 4.061529 1.847113 2.718561 14 O 4.579460 5.896515 4.873655 2.712904 1.433356 15 H 4.511832 5.950799 4.960096 2.828356 1.106342 16 H 4.088627 5.936214 5.568567 3.887003 1.108496 17 H 4.851656 4.764263 2.459510 1.102743 3.889750 18 H 4.852531 5.400282 3.519679 1.106151 2.820277 19 O 6.346301 6.962052 5.102529 2.647017 3.676665 11 12 13 14 15 11 H 0.000000 12 H 2.484428 0.000000 13 S 4.864934 5.952877 0.000000 14 O 3.783778 5.484362 1.703910 0.000000 15 H 3.535560 5.419038 3.097782 2.080965 0.000000 16 H 2.482361 4.780808 3.584214 1.994911 1.803077 17 H 5.557075 5.921790 2.446850 3.692577 3.892876 18 H 4.942248 5.928334 2.472294 2.983838 2.420531 19 O 6.152738 7.373935 1.457557 2.599023 3.711221 16 17 18 19 16 H 0.000000 17 H 4.982160 0.000000 18 H 3.907658 1.749049 0.000000 19 O 4.495168 2.957431 2.844255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498910 0.7283111 0.5993300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9098515739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000525 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 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) = -0.746546686291E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-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 0.001112820 0.000176537 0.001193438 2 6 0.000705528 -0.000060462 -0.000249890 3 6 0.000150514 -0.000373959 -0.001166097 4 6 -0.000096938 -0.000293363 -0.001069947 5 6 0.000118527 -0.000068791 -0.000198563 6 6 0.000812034 0.000263360 0.001177397 7 1 0.000115262 0.000050281 0.000205695 8 1 0.000073790 -0.000007318 -0.000034628 9 6 0.000192029 -0.000736560 -0.001198621 10 6 -0.000022219 -0.000251844 -0.000710099 11 1 -0.000014097 -0.000004699 -0.000027236 12 1 0.000068516 0.000038055 0.000201332 13 16 -0.001922254 -0.000083960 0.000187460 14 8 -0.000915271 -0.000056237 0.000225139 15 1 0.000059819 -0.000010034 -0.000050659 16 1 -0.000005554 -0.000027437 -0.000076918 17 1 0.000033456 -0.000052154 -0.000168351 18 1 0.000059510 -0.000138580 -0.000083464 19 8 -0.000525472 0.001637166 0.001844012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922254 RMS 0.000620563 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008708099 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 6.99387 # 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 2.855854 -1.108589 -0.327763 2 6 0 1.619707 -1.558516 0.142756 3 6 0 0.620432 -0.630711 0.462775 4 6 0 0.874096 0.752323 0.336042 5 6 0 2.123504 1.193424 -0.108254 6 6 0 3.108190 0.261704 -0.452126 7 1 0 3.625488 -1.829458 -0.601900 8 1 0 1.430427 -2.625011 0.246560 9 6 0 -0.754504 -1.047902 0.819358 10 6 0 -0.275438 1.692940 0.572264 11 1 0 2.324711 2.259399 -0.207709 12 1 0 4.072565 0.604795 -0.823371 13 16 0 -1.821165 -0.280808 -0.477967 14 8 0 -1.350675 1.347936 -0.309560 15 1 0 -0.637406 1.670628 1.617646 16 1 0 -0.056199 2.742037 0.288825 17 1 0 -0.909741 -2.139767 0.823902 18 1 0 -1.056168 -0.717142 1.831113 19 8 0 -3.194404 -0.450356 -0.019229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397098 0.000000 3 C 2.418766 1.400637 0.000000 4 C 2.798391 2.435831 1.411804 0.000000 5 C 2.425651 2.808913 2.431618 1.397494 0.000000 6 C 1.398872 2.425421 2.796853 2.419316 1.398556 7 H 1.089559 2.156636 3.406007 3.887863 3.411372 8 H 2.158987 1.088124 2.163348 3.424018 3.897012 9 C 3.788701 2.520991 1.480422 2.475226 3.763899 10 C 4.296929 3.787878 2.492775 1.503991 2.543136 11 H 3.411725 3.898248 3.421528 2.161302 1.089348 12 H 2.159096 3.410253 3.885597 3.405320 2.157943 13 S 4.752083 3.722558 2.639853 2.999067 4.227347 14 O 4.871317 4.180337 2.897724 2.391895 3.483434 15 H 4.869448 4.206807 2.865666 2.184132 3.290756 16 H 4.866986 4.617873 3.444346 2.196962 2.703142 17 H 4.070549 2.683267 2.179241 3.432822 4.602136 18 H 4.485297 3.273953 2.165827 2.849646 4.185895 19 O 6.093774 4.942664 3.849393 4.257387 5.566873 6 7 8 9 10 6 C 0.000000 7 H 2.159395 0.000000 8 H 3.411184 2.484166 0.000000 9 C 4.272253 4.670667 2.754868 0.000000 10 C 3.814020 5.385459 4.654112 2.793344 0.000000 11 H 2.159714 4.308847 4.986339 4.634077 2.773087 12 H 1.088831 2.484857 4.307817 5.360089 4.694357 13 S 4.959186 5.663895 4.073461 1.846416 2.718076 14 O 4.591481 5.911301 4.881404 2.714759 1.432751 15 H 4.505387 5.945523 4.960678 2.835732 1.106499 16 H 4.088327 5.936899 5.569296 3.890081 1.108607 17 H 4.851709 4.764189 2.458693 1.102855 3.892981 18 H 4.849040 5.392096 3.511969 1.106368 2.828910 19 O 6.357446 6.982288 5.117503 2.648283 3.669324 11 12 13 14 15 11 H 0.000000 12 H 2.484301 0.000000 13 S 4.869700 5.969895 0.000000 14 O 3.788086 5.497980 1.703681 0.000000 15 H 3.528839 5.410951 3.098544 2.080145 0.000000 16 H 2.479560 4.780321 3.583387 1.994304 1.803187 17 H 5.556848 5.921950 2.445667 3.693674 3.901705 18 H 4.944384 5.924331 2.471327 2.988940 2.433593 19 O 6.151335 7.387071 1.457728 2.591811 3.703534 16 17 18 19 16 H 0.000000 17 H 4.984662 0.000000 18 H 3.917207 1.749222 0.000000 19 O 4.487159 2.963893 2.840245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600934 0.7258395 0.5970851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8247299940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000054 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) = -0.749842410739E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-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 0.000988121 0.000166129 0.001080422 2 6 0.000645390 -0.000034543 -0.000209360 3 6 0.000147268 -0.000320442 -0.001057138 4 6 -0.000032516 -0.000251293 -0.000906599 5 6 0.000159782 -0.000053954 -0.000109435 6 6 0.000738562 0.000244290 0.001065629 7 1 0.000098596 0.000046800 0.000184583 8 1 0.000067054 -0.000004681 -0.000029574 9 6 0.000155120 -0.000645857 -0.001178810 10 6 0.000008630 -0.000237844 -0.000632767 11 1 -0.000006529 -0.000003349 -0.000015145 12 1 0.000060327 0.000034231 0.000178241 13 16 -0.002028253 0.000094254 0.000160643 14 8 -0.000631822 -0.000085885 -0.000000254 15 1 0.000045922 -0.000013882 -0.000045956 16 1 -0.000002673 -0.000023562 -0.000064516 17 1 0.000028971 -0.000040063 -0.000167833 18 1 0.000051713 -0.000131549 -0.000087639 19 8 -0.000493664 0.001261201 0.001835507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028253 RMS 0.000573447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009193036 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.26298 # 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 2.865980 -1.106748 -0.317014 2 6 0 1.625901 -1.559126 0.140781 3 6 0 0.621647 -0.633615 0.452169 4 6 0 0.873677 0.749809 0.327281 5 6 0 2.125131 1.193342 -0.108901 6 6 0 3.115865 0.263961 -0.441396 7 1 0 3.640541 -1.826037 -0.581210 8 1 0 1.438155 -2.626045 0.243094 9 6 0 -0.752848 -1.054325 0.806941 10 6 0 -0.275205 1.690533 0.565886 11 1 0 2.324140 2.259699 -0.208870 12 1 0 4.083021 0.609148 -0.803302 13 16 0 -1.829041 -0.280150 -0.477525 14 8 0 -1.354872 1.347148 -0.310376 15 1 0 -0.632584 1.668815 1.612990 16 1 0 -0.056196 2.739469 0.281319 17 1 0 -0.906328 -2.146569 0.803176 18 1 0 -1.050841 -0.732475 1.822892 19 8 0 -3.198615 -0.441521 -0.004499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.419200 1.400735 0.000000 4 C 2.798427 2.435529 1.411728 0.000000 5 C 2.425403 2.808496 2.431673 1.397538 0.000000 6 C 1.398841 2.425400 2.797360 2.419570 1.398519 7 H 1.089550 2.156684 3.406386 3.887914 3.411186 8 H 2.158858 1.088133 2.163371 3.423757 3.896608 9 C 3.789714 2.521316 1.480573 2.475996 3.764775 10 C 4.297830 3.788826 2.493780 1.503936 2.542469 11 H 3.411488 3.897848 3.421508 2.161266 1.089365 12 H 2.159158 3.410300 3.886101 3.405568 2.157964 13 S 4.769932 3.735599 2.644832 3.002201 4.235863 14 O 4.882340 4.187478 2.900263 2.393710 3.489222 15 H 4.865040 4.205681 2.867365 2.183218 3.285722 16 H 4.867289 4.618129 3.444757 2.196707 2.702031 17 H 4.070179 2.682543 2.178748 3.432768 4.601807 18 H 4.478924 3.267689 2.164687 2.852680 4.186572 19 O 6.108969 4.954402 3.852252 4.255925 5.570093 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411066 2.483947 0.000000 9 C 4.273541 4.671655 2.754763 0.000000 10 C 3.814325 5.386572 4.655389 2.796516 0.000000 11 H 2.159599 4.308687 4.985954 4.634920 2.771424 12 H 1.088817 2.485003 4.307753 5.361497 4.694487 13 S 4.974882 5.684790 4.086206 1.845912 2.717849 14 O 4.601950 5.924239 4.888107 2.716230 1.432281 15 H 4.499442 5.940378 4.960886 2.842476 1.106625 16 H 4.088083 5.937479 5.569855 3.892875 1.108697 17 H 4.851561 4.763746 2.457679 1.102981 3.895892 18 H 4.845752 5.383738 3.503779 1.106591 2.837719 19 O 6.368770 7.001680 5.131577 2.648724 3.662966 11 12 13 14 15 11 H 0.000000 12 H 2.484217 0.000000 13 S 4.875645 5.987442 0.000000 14 O 3.791857 5.509837 1.703196 0.000000 15 H 3.522858 5.403544 3.098423 2.079545 0.000000 16 H 2.477189 4.779936 3.582865 1.993795 1.803294 17 H 5.556560 5.921853 2.444404 3.694219 3.909973 18 H 4.946884 5.920590 2.470245 2.994679 2.446465 19 O 6.151355 7.400285 1.457919 2.586945 3.695173 16 17 18 19 16 H 0.000000 17 H 4.986825 0.000000 18 H 3.926851 1.749390 0.000000 19 O 4.480533 2.968856 2.834951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701109 0.7233120 0.5948271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7372123446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 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) = -0.752861348860E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-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 0.000869710 0.000154328 0.000970990 2 6 0.000579448 -0.000017137 -0.000190116 3 6 0.000138222 -0.000274533 -0.000960113 4 6 0.000005959 -0.000214433 -0.000770853 5 6 0.000179991 -0.000040604 -0.000028254 6 6 0.000667485 0.000225230 0.000979379 7 1 0.000084401 0.000042608 0.000164062 8 1 0.000059684 -0.000002888 -0.000027607 9 6 0.000126282 -0.000575252 -0.001143283 10 6 0.000019059 -0.000219953 -0.000575607 11 1 -0.000001220 -0.000002019 -0.000004114 12 1 0.000053186 0.000030683 0.000160656 13 16 -0.002031742 0.000195124 0.000136039 14 8 -0.000427168 -0.000107139 -0.000185180 15 1 0.000033390 -0.000015736 -0.000042457 16 1 -0.000001176 -0.000020175 -0.000055299 17 1 0.000025705 -0.000030107 -0.000164515 18 1 0.000044915 -0.000125000 -0.000089874 19 8 -0.000426131 0.000997002 0.001826146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031742 RMS 0.000535250 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009672167 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 7.53217 # 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 2.875631 -1.104891 -0.306608 2 6 0 1.631859 -1.559607 0.138765 3 6 0 0.622855 -0.636294 0.441740 4 6 0 0.873551 0.747487 0.319228 5 6 0 2.127086 1.193355 -0.108747 6 6 0 3.123345 0.266230 -0.430658 7 1 0 3.654728 -1.822655 -0.561398 8 1 0 1.445504 -2.626933 0.239455 9 6 0 -0.751330 -1.060540 0.793999 10 6 0 -0.274947 1.688142 0.559548 11 1 0 2.324176 2.260082 -0.208729 12 1 0 4.093098 0.613410 -0.783553 13 16 0 -1.837421 -0.279137 -0.477157 14 8 0 -1.357862 1.346145 -0.312655 15 1 0 -0.628884 1.666666 1.607929 16 1 0 -0.056124 2.737009 0.274309 17 1 0 -0.903074 -2.153098 0.781378 18 1 0 -1.045954 -0.748120 1.814115 19 8 0 -3.202551 -0.433843 0.011325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419630 1.400853 0.000000 4 C 2.798446 2.435217 1.411633 0.000000 5 C 2.425161 2.808080 2.431741 1.397609 0.000000 6 C 1.398829 2.425377 2.797870 2.419816 1.398471 7 H 1.089539 2.156715 3.406757 3.887940 3.410997 8 H 2.158718 1.088141 2.163403 3.423478 3.896203 9 C 3.790535 2.521506 1.480695 2.476814 3.765671 10 C 4.298535 3.789570 2.494580 1.503873 2.541889 11 H 3.411264 3.897445 3.421490 2.161248 1.089378 12 H 2.159227 3.410334 3.886604 3.405817 2.157986 13 S 4.787883 3.748983 2.650452 3.006253 4.245148 14 O 4.891838 4.193520 2.902140 2.395177 3.494251 15 H 4.860927 4.204550 2.868880 2.182419 3.281216 16 H 4.867529 4.618286 3.445027 2.196476 2.701112 17 H 4.069528 2.681616 2.178189 3.432691 4.601406 18 H 4.472536 3.261287 2.163525 2.855876 4.187471 19 O 6.123372 4.965391 3.854864 4.254992 5.573799 6 7 8 9 10 6 C 0.000000 7 H 2.159375 0.000000 8 H 3.410952 2.483727 0.000000 9 C 4.274718 4.672395 2.754485 0.000000 10 C 3.814542 5.387445 4.656423 2.799492 0.000000 11 H 2.159484 4.308536 4.985563 4.635809 2.769983 12 H 1.088802 2.485143 4.307682 5.362767 4.694549 13 S 4.990871 5.705546 4.099180 1.845541 2.717768 14 O 4.611004 5.935422 4.893775 2.717480 1.431923 15 H 4.494028 5.935544 4.960927 2.848706 1.106723 16 H 4.087879 5.937960 5.570275 3.895480 1.108768 17 H 4.851208 4.762961 2.456423 1.103117 3.898573 18 H 4.842620 5.375323 3.495261 1.106818 2.846711 19 O 6.379845 7.019907 5.144522 2.648360 3.657080 11 12 13 14 15 11 H 0.000000 12 H 2.484157 0.000000 13 S 4.882476 6.005129 0.000000 14 O 3.795192 5.520110 1.702521 0.000000 15 H 3.517521 5.396819 3.097466 2.079131 0.000000 16 H 2.475199 4.779622 3.582576 1.993376 1.803394 17 H 5.556222 5.921512 2.443081 3.694379 3.917775 18 H 4.949641 5.917052 2.469068 3.001064 2.459198 19 O 6.152265 7.413169 1.458125 2.583834 3.685790 16 17 18 19 16 H 0.000000 17 H 4.988745 0.000000 18 H 3.936609 1.749549 0.000000 19 O 4.474759 2.972611 2.828380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798357 0.7208189 0.5926201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6515204824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 0.000121 -0.000051 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) = -0.755653901185E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-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 0.000761560 0.000143723 0.000867326 2 6 0.000514839 -0.000005443 -0.000185664 3 6 0.000126137 -0.000236095 -0.000873758 4 6 0.000027651 -0.000183378 -0.000657212 5 6 0.000185956 -0.000028449 0.000043448 6 6 0.000600982 0.000208796 0.000910943 7 1 0.000072482 0.000038326 0.000144723 8 1 0.000052573 -0.000001649 -0.000027779 9 6 0.000103771 -0.000519282 -0.001095381 10 6 0.000017377 -0.000201722 -0.000532617 11 1 0.000002252 -0.000000825 0.000005662 12 1 0.000046718 0.000027606 0.000147098 13 16 -0.001975792 0.000239575 0.000120006 14 8 -0.000277193 -0.000126714 -0.000334506 15 1 0.000022450 -0.000016288 -0.000040069 16 1 -0.000000636 -0.000017424 -0.000048507 17 1 0.000023281 -0.000022100 -0.000158916 18 1 0.000039240 -0.000118582 -0.000090313 19 8 -0.000343647 0.000819925 0.001805517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975792 RMS 0.000502139 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010205627 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.80141 # 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 2.884738 -1.103020 -0.296660 2 6 0 1.637502 -1.559983 0.136584 3 6 0 0.624025 -0.638771 0.431528 4 6 0 0.873608 0.745349 0.311862 5 6 0 2.129254 1.193470 -0.107782 6 6 0 3.130566 0.268516 -0.419874 7 1 0 3.667987 -1.819310 -0.542665 8 1 0 1.452378 -2.627703 0.235424 9 6 0 -0.749931 -1.066586 0.780746 10 6 0 -0.274766 1.685789 0.553201 11 1 0 2.324685 2.260558 -0.207262 12 1 0 4.102770 0.617610 -0.763984 13 16 0 -1.846063 -0.277939 -0.476838 14 8 0 -1.359840 1.344907 -0.316309 15 1 0 -0.626338 1.664314 1.602458 16 1 0 -0.056070 2.734654 0.267643 17 1 0 -0.899937 -2.159382 0.758887 18 1 0 -1.041468 -0.763969 1.804945 19 8 0 -3.206068 -0.426924 0.028097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420043 1.400985 0.000000 4 C 2.798466 2.434915 1.411524 0.000000 5 C 2.424933 2.807674 2.431805 1.397698 0.000000 6 C 1.398830 2.425343 2.798357 2.420055 1.398416 7 H 1.089527 2.156734 3.407115 3.887962 3.410816 8 H 2.158571 1.088149 2.163442 3.423201 3.895808 9 C 3.791167 2.521551 1.480788 2.477668 3.766569 10 C 4.299091 3.790168 2.495237 1.503807 2.541376 11 H 3.411057 3.897048 3.421463 2.161243 1.089388 12 H 2.159297 3.410349 3.887082 3.406060 2.158003 13 S 4.805591 3.762333 2.656438 3.010943 4.254926 14 O 4.899917 4.198519 2.903439 2.396322 3.498599 15 H 4.857205 4.203551 2.870310 2.181736 3.277179 16 H 4.867703 4.618362 3.445197 2.196267 2.700339 17 H 4.068642 2.680511 2.177586 3.432602 4.600949 18 H 4.466183 3.254834 2.162363 2.859171 4.188505 19 O 6.136814 4.975516 3.857103 4.254233 5.577616 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483515 0.000000 9 C 4.275773 4.672902 2.754021 0.000000 10 C 3.814685 5.388130 4.657276 2.802342 0.000000 11 H 2.159370 4.308396 4.985177 4.636735 2.768720 12 H 1.088788 2.485276 4.307604 5.363899 4.694550 13 S 5.006865 5.725811 4.111985 1.845261 2.717753 14 O 4.618776 5.944961 4.898430 2.718606 1.431654 15 H 4.489143 5.931139 4.960973 2.854522 1.106799 16 H 4.087684 5.938332 5.570577 3.897967 1.108824 17 H 4.850682 4.761893 2.454939 1.103260 3.901087 18 H 4.839598 5.366934 3.486570 1.107047 2.855873 19 O 6.390402 7.036842 5.156310 2.647311 3.651276 11 12 13 14 15 11 H 0.000000 12 H 2.484110 0.000000 13 S 4.889968 6.022713 0.000000 14 O 3.798163 5.528968 1.701709 0.000000 15 H 3.512710 5.390741 3.095731 2.078873 0.000000 16 H 2.473519 4.779338 3.582464 1.993041 1.803487 17 H 5.555853 5.920971 2.441720 3.694266 3.925190 18 H 4.952548 5.913657 2.467819 3.008063 2.471820 19 O 6.153632 7.425466 1.458344 2.581968 3.675173 16 17 18 19 16 H 0.000000 17 H 4.990493 0.000000 18 H 3.946476 1.749698 0.000000 19 O 4.469390 2.975517 2.820687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892235 0.7184138 0.5905041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703789294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 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) = -0.758254049233E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665200 0.000135272 0.000770782 2 6 0.000455174 0.000002640 -0.000190259 3 6 0.000112979 -0.000204258 -0.000796820 4 6 0.000039096 -0.000157587 -0.000561172 5 6 0.000182814 -0.000017353 0.000105477 6 6 0.000540076 0.000195367 0.000854423 7 1 0.000062512 0.000034308 0.000126890 8 1 0.000046155 -0.000000724 -0.000029234 9 6 0.000086054 -0.000473899 -0.001039264 10 6 0.000009274 -0.000184932 -0.000499090 11 1 0.000004337 0.000000168 0.000014156 12 1 0.000040784 0.000025007 0.000136317 13 16 -0.001888675 0.000246085 0.000113749 14 8 -0.000164800 -0.000147023 -0.000453603 15 1 0.000013100 -0.000016061 -0.000038541 16 1 -0.000000712 -0.000015274 -0.000043457 17 1 0.000021423 -0.000015753 -0.000151753 18 1 0.000034630 -0.000112226 -0.000089321 19 8 -0.000259421 0.000706244 0.001770720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888675 RMS 0.000472407 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010805381 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.07068 # 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 2.893281 -1.101130 -0.287237 2 6 0 1.642797 -1.560268 0.134151 3 6 0 0.625136 -0.641073 0.421556 4 6 0 0.873770 0.743376 0.305150 5 6 0 2.131546 1.193689 -0.106018 6 6 0 3.137491 0.270834 -0.409020 7 1 0 3.680320 -1.815986 -0.525125 8 1 0 1.458750 -2.628379 0.230841 9 6 0 -0.748630 -1.072498 0.767355 10 6 0 -0.274724 1.683481 0.546812 11 1 0 2.325549 2.261139 -0.204484 12 1 0 4.112027 0.621783 -0.744494 13 16 0 -1.854806 -0.276693 -0.476531 14 8 0 -1.360957 1.343403 -0.321242 15 1 0 -0.624928 1.661852 1.596582 16 1 0 -0.056096 2.732390 0.261199 17 1 0 -0.896884 -2.165450 0.736011 18 1 0 -1.037325 -0.779933 1.795521 19 8 0 -3.209093 -0.420424 0.045656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420438 1.401126 0.000000 4 C 2.798491 2.434629 1.411407 0.000000 5 C 2.424721 2.807282 2.431862 1.397798 0.000000 6 C 1.398841 2.425299 2.798813 2.420283 1.398355 7 H 1.089514 2.156742 3.407458 3.887984 3.410644 8 H 2.158420 1.088156 2.163485 3.422931 3.895424 9 C 3.791635 2.521466 1.480857 2.478551 3.767465 10 C 4.299530 3.790657 2.495794 1.503741 2.540909 11 H 3.410868 3.896662 3.421428 2.161249 1.089396 12 H 2.159365 3.410346 3.887530 3.406295 2.158017 13 S 4.822847 3.775410 2.662601 3.016072 4.265008 14 O 4.906673 4.202526 2.904214 2.397166 3.502329 15 H 4.853930 4.202777 2.871726 2.181167 3.273556 16 H 4.867801 4.618365 3.445293 2.196078 2.699671 17 H 4.067574 2.679265 2.176959 3.432510 4.600457 18 H 4.459901 3.248404 2.161213 2.862509 4.189603 19 O 6.149239 4.984768 3.858924 4.253414 5.581288 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410723 2.483313 0.000000 9 C 4.276720 4.673208 2.753386 0.000000 10 C 3.814761 5.388664 4.657994 2.805111 0.000000 11 H 2.159259 4.308267 4.984801 4.637692 2.767591 12 H 1.088774 2.485400 4.307519 5.364910 4.694493 13 S 5.022685 5.745381 4.124373 1.845043 2.717751 14 O 4.625380 5.952964 4.902101 2.719663 1.431458 15 H 4.484770 5.927239 4.961153 2.859998 1.106854 16 H 4.087474 5.938589 5.570774 3.900381 1.108867 17 H 4.850026 4.760607 2.453265 1.103406 3.903479 18 H 4.836652 5.358636 3.477839 1.107278 2.865178 19 O 6.400288 7.052474 5.167022 2.645738 3.645283 11 12 13 14 15 11 H 0.000000 12 H 2.484069 0.000000 13 S 4.897956 6.040046 0.000000 14 O 3.800816 5.536554 1.700798 0.000000 15 H 3.508319 5.385269 3.093275 2.078749 0.000000 16 H 2.472078 4.779051 3.582483 1.992784 1.803572 17 H 5.555474 5.920283 2.440343 3.693941 3.932274 18 H 4.955509 5.910357 2.466524 3.015623 2.484344 19 O 6.155129 7.437024 1.458572 2.580950 3.663216 16 17 18 19 16 H 0.000000 17 H 4.992115 0.000000 18 H 3.956435 1.749840 0.000000 19 O 4.464088 2.977922 2.812090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982633 0.7161250 0.5885013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953465214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000048 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) = -0.760686482030E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580505 0.000128810 0.000682112 2 6 0.000402059 0.000008395 -0.000199503 3 6 0.000099904 -0.000177707 -0.000728105 4 6 0.000044244 -0.000136379 -0.000479318 5 6 0.000174308 -0.000007397 0.000158106 6 6 0.000484921 0.000184576 0.000805795 7 1 0.000054182 0.000030697 0.000110703 8 1 0.000040585 0.000000054 -0.000031291 9 6 0.000071889 -0.000436225 -0.000978851 10 6 -0.000001735 -0.000170226 -0.000471773 11 1 0.000005422 0.000000932 0.000021427 12 1 0.000035339 0.000022801 0.000127408 13 16 -0.001787356 0.000229291 0.000115484 14 8 -0.000078919 -0.000168153 -0.000547047 15 1 0.000005228 -0.000015409 -0.000037631 16 1 -0.000001152 -0.000013627 -0.000039633 17 1 0.000019945 -0.000010759 -0.000143701 18 1 0.000030912 -0.000105988 -0.000087288 19 8 -0.000180282 0.000636315 0.001723106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787356 RMS 0.000445326 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011456221 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.33996 # 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 2.901267 -1.099211 -0.278382 2 6 0 1.647740 -1.560472 0.131410 3 6 0 0.626179 -0.643226 0.411833 4 6 0 0.873985 0.741548 0.299061 5 6 0 2.133895 1.194012 -0.103482 6 6 0 3.144104 0.273198 -0.398091 7 1 0 3.691761 -1.812669 -0.508835 8 1 0 1.464631 -2.628975 0.225615 9 6 0 -0.747412 -1.078305 0.753956 10 6 0 -0.274858 1.681215 0.540361 11 1 0 2.326668 2.261830 -0.200439 12 1 0 4.120870 0.625961 -0.725028 13 16 0 -1.863542 -0.275496 -0.476203 14 8 0 -1.361330 1.341603 -0.327349 15 1 0 -0.624611 1.659347 1.590315 16 1 0 -0.056243 2.730198 0.254885 17 1 0 -0.893885 -2.171324 0.712985 18 1 0 -1.033467 -0.795942 1.785954 19 8 0 -3.211598 -0.414079 0.063841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420815 1.401272 0.000000 4 C 2.798518 2.434358 1.411285 0.000000 5 C 2.424525 2.806904 2.431914 1.397905 0.000000 6 C 1.398859 2.425247 2.799242 2.420499 1.398290 7 H 1.089501 2.156742 3.407788 3.888004 3.410482 8 H 2.158266 1.088164 2.163533 3.422671 3.895054 9 C 3.791967 2.521270 1.480909 2.479459 3.768362 10 C 4.299870 3.791064 2.496281 1.503676 2.540471 11 H 3.410694 3.896288 3.421388 2.161260 1.089402 12 H 2.159431 3.410329 3.887950 3.406520 2.158025 13 S 4.839529 3.788068 2.668809 3.021500 4.275263 14 O 4.912199 4.205592 2.904502 2.397726 3.505496 15 H 4.851132 4.202288 2.873176 2.180707 3.270297 16 H 4.867814 4.618296 3.445334 2.195907 2.699074 17 H 4.066376 2.677915 2.176320 3.432422 4.599952 18 H 4.453715 3.242051 2.160082 2.865850 4.190712 19 O 6.160652 4.993190 3.860329 4.252386 5.584644 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410608 2.483119 0.000000 9 C 4.277577 4.673348 2.752609 0.000000 10 C 3.814775 5.389073 4.658608 2.807825 0.000000 11 H 2.159149 4.308147 4.984436 4.638678 2.766557 12 H 1.088761 2.485515 4.307427 5.365825 4.694379 13 S 5.038222 5.764144 4.136199 1.844868 2.717726 14 O 4.630921 5.959538 4.904825 2.720674 1.431321 15 H 4.480891 5.923883 4.961557 2.865190 1.106891 16 H 4.087230 5.938724 5.570875 3.902753 1.108897 17 H 4.849282 4.759163 2.451443 1.103551 3.905772 18 H 4.833757 5.350473 3.469173 1.107509 2.874596 19 O 6.409421 7.066851 5.176780 2.643798 3.638924 11 12 13 14 15 11 H 0.000000 12 H 2.484034 0.000000 13 S 4.906315 6.057039 0.000000 14 O 3.803190 5.542997 1.699818 0.000000 15 H 3.504259 5.380361 3.090156 2.078738 0.000000 16 H 2.470820 4.778736 3.582599 1.992598 1.803645 17 H 5.555102 5.919498 2.438969 3.693434 3.939069 18 H 4.958450 5.907116 2.465207 3.023680 2.496775 19 O 6.156519 7.447757 1.458804 2.580492 3.649893 16 17 18 19 16 H 0.000000 17 H 4.993638 0.000000 18 H 3.966460 1.749977 0.000000 19 O 4.458614 2.980116 2.802811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069576 0.7139652 0.5866231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4271965008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000371 -0.000200 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 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) = -0.762970494425E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506807 0.000123986 0.000601689 2 6 0.000355588 0.000012633 -0.000210222 3 6 0.000087581 -0.000155523 -0.000666606 4 6 0.000045596 -0.000118875 -0.000409279 5 6 0.000162638 0.000001327 0.000201882 6 6 0.000435281 0.000175507 0.000762486 7 1 0.000047213 0.000027532 0.000096195 8 1 0.000035851 0.000000776 -0.000033479 9 6 0.000060358 -0.000404284 -0.000917319 10 6 -0.000013622 -0.000157622 -0.000448582 11 1 0.000005796 0.000001448 0.000027525 12 1 0.000030374 0.000020890 0.000119757 13 16 -0.001681556 0.000200072 0.000122572 14 8 -0.000012580 -0.000189202 -0.000618495 15 1 -0.000001295 -0.000014545 -0.000037151 16 1 -0.000001788 -0.000012377 -0.000036666 17 1 0.000018713 -0.000006833 -0.000135300 18 1 0.000027905 -0.000099943 -0.000084576 19 8 -0.000108861 0.000595034 0.001665569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681556 RMS 0.000420542 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012136581 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.60927 # 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 2.908718 -1.097256 -0.270107 2 6 0 1.652343 -1.560605 0.128337 3 6 0 0.627147 -0.645253 0.402365 4 6 0 0.874216 0.739844 0.293556 5 6 0 2.136251 1.194438 -0.100218 6 6 0 3.150398 0.275616 -0.387093 7 1 0 3.702362 -1.809345 -0.493803 8 1 0 1.470055 -2.629501 0.219705 9 6 0 -0.746266 -1.084026 0.740644 10 6 0 -0.275186 1.678987 0.533837 11 1 0 2.327957 2.262631 -0.195190 12 1 0 4.129299 0.630163 -0.705563 13 16 0 -1.872202 -0.274411 -0.475828 14 8 0 -1.361060 1.339486 -0.334516 15 1 0 -0.625321 1.656847 1.583681 16 1 0 -0.056540 2.728059 0.248633 17 1 0 -0.890924 -2.177024 0.689981 18 1 0 -1.029842 -0.811942 1.776329 19 8 0 -3.213578 -0.407701 0.082507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401423 0.000000 4 C 2.798544 2.434100 1.411161 0.000000 5 C 2.424341 2.806540 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799650 2.420702 1.398222 7 H 1.089488 2.156737 3.408105 3.888022 3.410327 8 H 2.158110 1.088171 2.163585 3.422421 3.894699 9 C 3.792189 2.520986 1.480951 2.480393 3.769264 10 C 4.300127 3.791405 2.496714 1.503612 2.540048 11 H 3.410533 3.895928 3.421347 2.161276 1.089406 12 H 2.159494 3.410303 3.888349 3.406734 2.158028 13 S 4.855573 3.800227 2.674976 3.027123 4.285592 14 O 4.916591 4.207773 2.904333 2.398021 3.508151 15 H 4.848819 4.202116 2.874691 2.180351 3.267357 16 H 4.867738 4.618158 3.445329 2.195751 2.698522 17 H 4.065088 2.676494 2.175680 3.432344 4.599452 18 H 4.447646 3.235813 2.158975 2.869162 4.191794 19 O 6.171089 5.000847 3.861336 4.251054 5.587568 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482930 0.000000 9 C 4.278365 4.673354 2.751718 0.000000 10 C 3.814733 5.389379 4.659144 2.810503 0.000000 11 H 2.159042 4.308033 4.984083 4.639692 2.765587 12 H 1.088748 2.485622 4.307331 5.366664 4.694213 13 S 5.053406 5.782051 4.147397 1.844726 2.717655 14 O 4.635498 5.964794 4.906652 2.721645 1.431231 15 H 4.477478 5.921088 4.962239 2.870144 1.106913 16 H 4.086939 5.938737 5.570887 3.905097 1.108918 17 H 4.848486 4.757606 2.449514 1.103693 3.907983 18 H 4.830899 5.342478 3.460649 1.107740 2.884098 19 O 6.417760 7.080041 5.185716 2.641627 3.632095 11 12 13 14 15 11 H 0.000000 12 H 2.484002 0.000000 13 S 4.914944 6.073635 0.000000 14 O 3.805319 5.548410 1.698793 0.000000 15 H 3.500458 5.375977 3.086430 2.078824 0.000000 16 H 2.469701 4.778379 3.582778 1.992479 1.803707 17 H 5.554750 5.918655 2.437612 3.692758 3.945607 18 H 4.961320 5.903913 2.463884 3.032163 2.509118 19 O 6.157629 7.457618 1.459039 2.580386 3.635239 16 17 18 19 16 H 0.000000 17 H 4.995080 0.000000 18 H 3.976529 1.750114 0.000000 19 O 4.452806 2.982323 2.793054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153128 0.7119378 0.5848739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662029420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 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) = -0.765121834966E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443015 0.000120252 0.000529620 2 6 0.000315378 0.000015815 -0.000220352 3 6 0.000076307 -0.000136858 -0.000611463 4 6 0.000044545 -0.000104422 -0.000349355 5 6 0.000149287 0.000008688 0.000237324 6 6 0.000390681 0.000167457 0.000722926 7 1 0.000041364 0.000024802 0.000083345 8 1 0.000031869 0.000001487 -0.000035487 9 6 0.000050777 -0.000376724 -0.000857008 10 6 -0.000025218 -0.000146839 -0.000428237 11 1 0.000005671 0.000001718 0.000032513 12 1 0.000025874 0.000019187 0.000112974 13 16 -0.001576592 0.000165910 0.000132577 14 8 0.000038589 -0.000209015 -0.000670781 15 1 -0.000006597 -0.000013584 -0.000036955 16 1 -0.000002503 -0.000011426 -0.000034315 17 1 0.000017643 -0.000003729 -0.000126946 18 1 0.000025441 -0.000094164 -0.000081474 19 8 -0.000045531 0.000571446 0.001601095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601095 RMS 0.000397786 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012830434 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.87858 # 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 2.915665 -1.095262 -0.262407 2 6 0 1.656627 -1.560671 0.124932 3 6 0 0.628040 -0.647172 0.393153 4 6 0 0.874437 0.738247 0.288594 5 6 0 2.138576 1.194958 -0.096280 6 6 0 3.156374 0.278090 -0.376039 7 1 0 3.712187 -1.806010 -0.480001 8 1 0 1.475066 -2.629966 0.213116 9 6 0 -0.745183 -1.089676 0.727484 10 6 0 -0.275713 1.676791 0.527239 11 1 0 2.329347 2.263535 -0.188822 12 1 0 4.137319 0.634399 -0.686099 13 16 0 -1.880740 -0.273473 -0.475390 14 8 0 -1.360237 1.337045 -0.342625 15 1 0 -0.626976 1.654389 1.576709 16 1 0 -0.056998 2.725957 0.242391 17 1 0 -0.887989 -2.182564 0.667111 18 1 0 -1.026411 -0.827898 1.766704 19 8 0 -3.215038 -0.401164 0.101525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421523 1.401575 0.000000 4 C 2.798566 2.433851 1.411038 0.000000 5 C 2.424165 2.806190 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800043 2.420892 1.398150 7 H 1.089475 2.156725 3.408411 3.888034 3.410176 8 H 2.157953 1.088178 2.163640 3.422179 3.894356 9 C 3.792324 2.520633 1.480988 2.481349 3.770173 10 C 4.300316 3.791694 2.497109 1.503549 2.539631 11 H 3.410382 3.895580 3.421309 2.161295 1.089410 12 H 2.159556 3.410269 3.888733 3.406936 2.158028 13 S 4.870955 3.811853 2.681043 3.032861 4.295918 14 O 4.919948 4.209137 2.903744 2.398075 3.510351 15 H 4.846982 4.202274 2.876291 2.180091 3.264697 16 H 4.867573 4.617953 3.445288 2.195609 2.697999 17 H 4.063744 2.675028 2.175046 3.432281 4.598969 18 H 4.441705 3.229716 2.157895 2.872427 4.192827 19 O 6.180594 5.007806 3.861970 4.249359 5.589983 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410379 2.482745 0.000000 9 C 4.279099 4.673253 2.750740 0.000000 10 C 3.814642 5.389599 4.659619 2.813155 0.000000 11 H 2.158938 4.307926 4.983743 4.640730 2.764661 12 H 1.088736 2.485721 4.307232 5.367445 4.693998 13 S 5.068195 5.799097 4.157948 1.844609 2.717518 14 O 4.639210 5.968848 4.907643 2.722572 1.431182 15 H 4.474501 5.918847 4.963231 2.874900 1.106921 16 H 4.086596 5.938630 5.570816 3.907426 1.108929 17 H 4.847664 4.755973 2.447511 1.103830 3.910124 18 H 4.828069 5.334670 3.452314 1.107970 2.893663 19 O 6.425289 7.092123 5.193947 2.639329 3.624743 11 12 13 14 15 11 H 0.000000 12 H 2.483974 0.000000 13 S 4.923755 6.089800 0.000000 14 O 3.807239 5.552909 1.697739 0.000000 15 H 3.496856 5.372074 3.082155 2.078995 0.000000 16 H 2.468688 4.777970 3.582992 1.992424 1.803757 17 H 5.554428 5.917784 2.436286 3.691914 3.951923 18 H 4.964086 5.900734 2.462569 3.041001 2.521387 19 O 6.158338 7.466585 1.459276 2.580490 3.619327 16 17 18 19 16 H 0.000000 17 H 4.996450 0.000000 18 H 3.986625 1.750253 0.000000 19 O 4.446566 2.984699 2.782985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233352 0.7100417 0.5832536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123257618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 0.000120 -0.000047 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) = -0.767153469179E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 0.000387996 0.000117172 0.000465795 2 6 0.000280736 0.000018213 -0.000228619 3 6 0.000066170 -0.000121106 -0.000562032 4 6 0.000041941 -0.000092420 -0.000298286 5 6 0.000135158 0.000014599 0.000265015 6 6 0.000350615 0.000159854 0.000686122 7 1 0.000036431 0.000022470 0.000072093 8 1 0.000028539 0.000002203 -0.000037125 9 6 0.000042715 -0.000352599 -0.000799383 10 6 -0.000035819 -0.000137494 -0.000409929 11 1 0.000005206 0.000001760 0.000036450 12 1 0.000021809 0.000017624 0.000106812 13 16 -0.001475025 0.000131637 0.000143522 14 8 0.000077404 -0.000226564 -0.000706200 15 1 -0.000010795 -0.000012581 -0.000036924 16 1 -0.000003214 -0.000010698 -0.000032426 17 1 0.000016676 -0.000001240 -0.000118897 18 1 0.000023390 -0.000088720 -0.000078215 19 8 0.000010066 0.000557891 0.001532225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532225 RMS 0.000376770 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013532356 at pt 95 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.14790 # 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 2.922147 -1.093230 -0.255256 2 6 0 1.660619 -1.560677 0.121211 3 6 0 0.628857 -0.649000 0.384187 4 6 0 0.874627 0.736739 0.284128 5 6 0 2.140836 1.195562 -0.091730 6 6 0 3.162036 0.280617 -0.364944 7 1 0 3.721304 -1.802658 -0.467364 8 1 0 1.479712 -2.630373 0.205885 9 6 0 -0.744156 -1.095271 0.714510 10 6 0 -0.276435 1.674624 0.520564 11 1 0 2.330781 2.264531 -0.181435 12 1 0 4.144938 0.638671 -0.666641 13 16 0 -1.889125 -0.272698 -0.474877 14 8 0 -1.358945 1.334285 -0.351550 15 1 0 -0.629481 1.652001 1.569428 16 1 0 -0.057621 2.723881 0.236115 17 1 0 -0.885075 -2.187958 0.644442 18 1 0 -1.023141 -0.843791 1.757116 19 8 0 -3.215984 -0.394392 0.120788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421860 1.401729 0.000000 4 C 2.798582 2.433608 1.410918 0.000000 5 C 2.423996 2.805852 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800425 2.421070 1.398077 7 H 1.089463 2.156710 3.408708 3.888039 3.410030 8 H 2.157794 1.088185 2.163697 3.421943 3.894026 9 C 3.792391 2.520228 1.481025 2.482327 3.771090 10 C 4.300446 3.791943 2.497475 1.503487 2.539213 11 H 3.410238 3.895244 3.421277 2.161314 1.089413 12 H 2.159615 3.410232 3.889108 3.407127 2.158025 13 S 4.885677 3.822942 2.686974 3.038647 4.306179 14 O 4.922382 4.209759 2.902772 2.397913 3.512153 15 H 4.845598 4.202760 2.877988 2.179918 3.262275 16 H 4.867320 4.617682 3.445215 2.195478 2.697491 17 H 4.062366 2.673538 2.174422 3.432234 4.598510 18 H 4.435894 3.223768 2.156843 2.875638 4.193798 19 O 6.189219 5.014128 3.862254 4.247262 5.591838 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410267 2.482561 0.000000 9 C 4.279793 4.673067 2.749696 0.000000 10 C 3.814506 5.389750 4.660051 2.815793 0.000000 11 H 2.158836 4.307823 4.983414 4.641791 2.763759 12 H 1.088724 2.485813 4.307131 5.368182 4.693739 13 S 5.082565 5.815302 4.167869 1.844510 2.717303 14 O 4.642161 5.971830 4.907873 2.723452 1.431168 15 H 4.471922 5.917138 4.964541 2.879503 1.106918 16 H 4.086196 5.938410 5.570668 3.909746 1.108933 17 H 4.846836 4.754292 2.445461 1.103962 3.912202 18 H 4.825260 5.327053 3.444193 1.108197 2.903281 19 O 6.432007 7.103175 5.201578 2.636981 3.616850 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 S 4.932671 6.105512 0.000000 14 O 3.808985 5.556607 1.696672 0.000000 15 H 3.493402 5.368604 3.077394 2.079234 0.000000 16 H 2.467754 4.777506 3.583212 1.992428 1.803794 17 H 5.554138 5.916907 2.434997 3.690901 3.958056 18 H 4.966732 5.897570 2.461273 3.050123 2.533608 19 O 6.158556 7.474653 1.459514 2.580703 3.602261 16 17 18 19 16 H 0.000000 17 H 4.997757 0.000000 18 H 3.996743 1.750397 0.000000 19 O 4.439842 2.987345 2.772740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310307 0.7082725 0.5817589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653118983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769075880090E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 0.000340622 0.000114374 0.000409916 2 6 0.000250974 0.000020012 -0.000234361 3 6 0.000057158 -0.000107776 -0.000517671 4 6 0.000038349 -0.000082415 -0.000255090 5 6 0.000120847 0.000019038 0.000285536 6 6 0.000314589 0.000152352 0.000651443 7 1 0.000032236 0.000020493 0.000062349 8 1 0.000025755 0.000002916 -0.000038293 9 6 0.000035824 -0.000331228 -0.000745310 10 6 -0.000045025 -0.000129218 -0.000393127 11 1 0.000004513 0.000001603 0.000039397 12 1 0.000018141 0.000016156 0.000101113 13 16 -0.001378381 0.000100065 0.000154360 14 8 0.000105836 -0.000241113 -0.000726727 15 1 -0.000014000 -0.000011555 -0.000036953 16 1 -0.000003865 -0.000010130 -0.000030899 17 1 0.000015783 0.000000816 -0.000111301 18 1 0.000021665 -0.000083639 -0.000074974 19 8 0.000058980 0.000549249 0.001460591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460591 RMS 0.000357195 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014256360 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.41723 # 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 2.928202 -1.091162 -0.248616 2 6 0 1.664348 -1.560629 0.117200 3 6 0 0.629601 -0.650752 0.375456 4 6 0 0.874771 0.735306 0.280103 5 6 0 2.143010 1.196237 -0.086636 6 6 0 3.167394 0.283189 -0.353822 7 1 0 3.729784 -1.799290 -0.455803 8 1 0 1.484041 -2.630728 0.198070 9 6 0 -0.743182 -1.100821 0.701736 10 6 0 -0.277341 1.672484 0.513813 11 1 0 2.332209 2.265603 -0.173140 12 1 0 4.152168 0.642974 -0.647199 13 16 0 -1.897340 -0.272085 -0.474285 14 8 0 -1.357266 1.331222 -0.361165 15 1 0 -0.632730 1.649712 1.561868 16 1 0 -0.058404 2.721821 0.229764 17 1 0 -0.882178 -2.193218 0.621999 18 1 0 -1.020006 -0.859619 1.747581 19 8 0 -3.216429 -0.387346 0.140207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422188 1.401882 0.000000 4 C 2.798591 2.433370 1.410801 0.000000 5 C 2.423831 2.805526 2.432140 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421238 1.398001 7 H 1.089452 2.156691 3.408998 3.888038 3.409885 8 H 2.157635 1.088191 2.163755 3.421714 3.893707 9 C 3.792403 2.519783 1.481065 2.483326 3.772016 10 C 4.300528 3.792160 2.497821 1.503424 2.538789 11 H 3.410099 3.894919 3.421251 2.161334 1.089415 12 H 2.159673 3.410194 3.889477 3.407308 2.158019 13 S 4.899762 3.833513 2.692745 3.044427 4.316325 14 O 4.924008 4.209725 2.901460 2.397568 3.513619 15 H 4.844635 4.203561 2.879790 2.179821 3.260052 16 H 4.866981 4.617350 3.445116 2.195356 2.696987 17 H 4.060972 2.672037 2.173812 3.432203 4.598078 18 H 4.430210 3.217967 2.155819 2.878795 4.194707 19 O 6.197017 5.019870 3.862210 4.244742 5.593100 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410157 2.482377 0.000000 9 C 4.280455 4.672813 2.748603 0.000000 10 C 3.814332 5.389844 4.660450 2.818429 0.000000 11 H 2.158736 4.307722 4.983095 4.642871 2.762870 12 H 1.088712 2.485899 4.307029 5.368882 4.693441 13 S 5.096506 5.830713 4.177200 1.844427 2.716998 14 O 4.644457 5.973872 4.907425 2.724278 1.431183 15 H 4.469698 5.915923 4.966169 2.884000 1.106905 16 H 4.085740 5.938082 5.570450 3.912067 1.108930 17 H 4.846014 4.752581 2.443384 1.104088 3.914228 18 H 4.822471 5.319623 3.436286 1.108423 2.912950 19 O 6.437925 7.113275 5.208697 2.634636 3.608423 11 12 13 14 15 11 H 0.000000 12 H 2.483930 0.000000 13 S 4.941623 6.120766 0.000000 14 O 3.810598 5.559619 1.695602 0.000000 15 H 3.490049 5.365515 3.072208 2.079530 0.000000 16 H 2.466880 4.776985 3.583412 1.992487 1.803821 17 H 5.553883 5.916036 2.433751 3.689715 3.964050 18 H 4.969259 5.894416 2.460000 3.059467 2.545823 19 O 6.158223 7.481830 1.459753 2.580956 3.584163 16 17 18 19 16 H 0.000000 17 H 4.999005 0.000000 18 H 4.006889 1.750548 0.000000 19 O 4.432613 2.990321 2.762420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384055 0.7066239 0.5803843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2247710176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770897260282E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299805 0.000111534 0.000361504 2 6 0.000225460 0.000021351 -0.000237313 3 6 0.000049215 -0.000096423 -0.000477807 4 6 0.000034176 -0.000074091 -0.000218881 5 6 0.000106772 0.000022052 0.000299436 6 6 0.000282127 0.000144803 0.000618465 7 1 0.000028634 0.000018821 0.000054009 8 1 0.000023424 0.000003609 -0.000038962 9 6 0.000029850 -0.000312070 -0.000695134 10 6 -0.000052624 -0.000121689 -0.000377453 11 1 0.000003678 0.000001280 0.000041438 12 1 0.000014833 0.000014758 0.000095776 13 16 -0.001286916 0.000072608 0.000164337 14 8 0.000125403 -0.000252164 -0.000734157 15 1 -0.000016316 -0.000010516 -0.000036938 16 1 -0.000004422 -0.000009665 -0.000029655 17 1 0.000014942 0.000002584 -0.000104224 18 1 0.000020195 -0.000078925 -0.000071876 19 8 0.000101764 0.000542145 0.001387434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387434 RMS 0.000338740 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015010128 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.68656 # 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 2.933875 -1.089063 -0.242435 2 6 0 1.667845 -1.560533 0.112934 3 6 0 0.630274 -0.652441 0.366939 4 6 0 0.874857 0.733933 0.276462 5 6 0 2.145077 1.196967 -0.081069 6 6 0 3.172462 0.285797 -0.342683 7 1 0 3.737700 -1.795907 -0.445207 8 1 0 1.488103 -2.631032 0.189740 9 6 0 -0.742255 -1.106339 0.689157 10 6 0 -0.278417 1.670371 0.506983 11 1 0 2.333594 2.266735 -0.164051 12 1 0 4.159026 0.647297 -0.627777 13 16 0 -1.905377 -0.271622 -0.473612 14 8 0 -1.355281 1.327878 -0.371346 15 1 0 -0.636614 1.647547 1.554060 16 1 0 -0.059337 2.719768 0.223301 17 1 0 -0.879298 -2.198356 0.599771 18 1 0 -1.016983 -0.875396 1.738102 19 8 0 -3.216382 -0.380012 0.159712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402036 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801174 2.421396 1.397924 7 H 1.089441 2.156670 3.409281 3.888030 3.409742 8 H 2.157476 1.088198 2.163815 3.421489 3.893396 9 C 3.792372 2.519306 1.481109 2.484345 3.772950 10 C 4.300572 3.792355 2.498157 1.503362 2.538355 11 H 3.409964 3.894602 3.421233 2.161353 1.089416 12 H 2.159729 3.410154 3.889842 3.407480 2.158012 13 S 4.913248 3.843598 2.698347 3.050156 4.326317 14 O 4.924945 4.209126 2.899855 2.397069 3.514813 15 H 4.844049 4.204658 2.881701 2.179791 3.257986 16 H 4.866561 4.616960 3.444995 2.195241 2.696480 17 H 4.059573 2.670536 2.173217 3.432187 4.597674 18 H 4.424642 3.212302 2.154821 2.881907 4.195557 19 O 6.204041 5.025086 3.861854 4.241784 5.593754 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410049 2.482193 0.000000 9 C 4.281092 4.672503 2.747472 0.000000 10 C 3.814125 5.389894 4.660827 2.821073 0.000000 11 H 2.158639 4.307623 4.982785 4.643968 2.761982 12 H 1.088701 2.485980 4.306926 5.369554 4.693108 13 S 5.110020 5.845389 4.185996 1.844353 2.716597 14 O 4.646204 5.975111 4.906386 2.725047 1.431223 15 H 4.467779 5.915156 4.968101 2.888443 1.106886 16 H 4.085226 5.937652 5.570167 3.914396 1.108921 17 H 4.845204 4.750855 2.441295 1.104206 3.916212 18 H 4.819698 5.312362 3.428577 1.108646 2.922681 19 O 6.443060 7.122496 5.215378 2.632331 3.599486 11 12 13 14 15 11 H 0.000000 12 H 2.483912 0.000000 13 S 4.950551 6.135565 0.000000 14 O 3.812116 5.562062 1.694539 0.000000 15 H 3.486751 5.362748 3.066663 2.079870 0.000000 16 H 2.466050 4.776406 3.583569 1.992595 1.803837 17 H 5.553660 5.915178 2.432549 3.688354 3.969954 18 H 4.971674 5.891269 2.458753 3.068980 2.558084 19 O 6.157298 7.488133 1.459993 2.581202 3.565165 16 17 18 19 16 H 0.000000 17 H 5.000201 0.000000 18 H 4.017078 1.750708 0.000000 19 O 4.424886 2.993658 2.752104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454662 0.7050886 0.5791227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902177762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772623734261E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264606 0.000108514 0.000319947 2 6 0.000203536 0.000022323 -0.000237444 3 6 0.000042265 -0.000086767 -0.000441913 4 6 0.000029770 -0.000067085 -0.000188867 5 6 0.000093134 0.000023751 0.000307372 6 6 0.000252848 0.000137062 0.000586839 7 1 0.000025511 0.000017399 0.000046944 8 1 0.000021469 0.000004267 -0.000039131 9 6 0.000024621 -0.000294691 -0.000648825 10 6 -0.000058512 -0.000114658 -0.000362572 11 1 0.000002762 0.000000831 0.000042644 12 1 0.000011833 0.000013407 0.000090725 13 16 -0.001200699 0.000049798 0.000173176 14 8 0.000137355 -0.000259513 -0.000730202 15 1 -0.000017845 -0.000009465 -0.000036800 16 1 -0.000004861 -0.000009267 -0.000028633 17 1 0.000014144 0.000004188 -0.000097670 18 1 0.000018937 -0.000074564 -0.000069008 19 8 0.000139126 0.000534469 0.001313417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313417 RMS 0.000321119 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015820756 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 9.95591 # 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 2.939207 -1.086937 -0.236654 2 6 0 1.671140 -1.560395 0.108450 3 6 0 0.630880 -0.654078 0.358612 4 6 0 0.874875 0.732607 0.273145 5 6 0 2.147026 1.197738 -0.075098 6 6 0 3.177256 0.288430 -0.331530 7 1 0 3.745125 -1.792511 -0.435454 8 1 0 1.491942 -2.631291 0.180967 9 6 0 -0.741370 -1.111839 0.676754 10 6 0 -0.279645 1.668287 0.500069 11 1 0 2.334904 2.267907 -0.154284 12 1 0 4.165531 0.651632 -0.608374 13 16 0 -1.913236 -0.271292 -0.472858 14 8 0 -1.353064 1.324282 -0.381977 15 1 0 -0.641021 1.645527 1.546028 16 1 0 -0.060403 2.717718 0.216690 17 1 0 -0.876434 -2.203384 0.577727 18 1 0 -1.014051 -0.891146 1.728669 19 8 0 -3.215855 -0.372393 0.179250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422825 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423508 2.804899 2.432289 1.398567 0.000000 6 C 1.399037 2.424897 2.801544 2.421546 1.397846 7 H 1.089431 2.156646 3.409559 3.888016 3.409599 8 H 2.157316 1.088204 2.163875 3.421268 3.893092 9 C 3.792306 2.518805 1.481158 2.485382 3.773892 10 C 4.300585 3.792535 2.498489 1.503299 2.537906 11 H 3.409831 3.894292 3.421222 2.161372 1.089417 12 H 2.159784 3.410115 3.890205 3.407646 2.158003 13 S 4.926182 3.853240 2.703774 3.055797 4.336126 14 O 4.925311 4.208051 2.898002 2.396451 3.515796 15 H 4.843795 4.206026 2.883726 2.179815 3.256036 16 H 4.866064 4.616515 3.444854 2.195130 2.695964 17 H 4.058175 2.669043 2.172638 3.432185 4.597296 18 H 4.419172 3.206752 2.153847 2.884989 4.196358 19 O 6.210342 5.029820 3.861203 4.238386 5.593792 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409942 2.482007 0.000000 9 C 4.281708 4.672147 2.746311 0.000000 10 C 3.813887 5.389908 4.661193 2.823740 0.000000 11 H 2.158542 4.307525 4.982481 4.645080 2.761085 12 H 1.088689 2.486056 4.306822 5.370201 4.692742 13 S 5.123121 5.859399 4.194320 1.844287 2.716095 14 O 4.647509 5.975683 4.904847 2.725759 1.431283 15 H 4.466115 5.914783 4.970321 2.892883 1.106860 16 H 4.084657 5.937129 5.569824 3.916743 1.108908 17 H 4.844408 4.749122 2.439206 1.104319 3.918166 18 H 4.816937 5.305247 3.421036 1.108867 2.932492 19 O 6.447438 7.130908 5.221684 2.630089 3.590073 11 12 13 14 15 11 H 0.000000 12 H 2.483896 0.000000 13 S 4.959407 6.149923 0.000000 14 O 3.813578 5.564045 1.693490 0.000000 15 H 3.483468 5.360244 3.060821 2.080242 0.000000 16 H 2.465248 4.775767 3.583664 1.992746 1.803844 17 H 5.553465 5.914335 2.431392 3.686820 3.975820 18 H 4.973995 5.888124 2.457534 3.078616 2.570451 19 O 6.155758 7.493586 1.460234 2.581409 3.545399 16 17 18 19 16 H 0.000000 17 H 5.001350 0.000000 18 H 4.027335 1.750878 0.000000 19 O 4.416680 2.997367 2.741851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522201 0.7036584 0.5779660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611133252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774259651362E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234131 0.000105159 0.000284561 2 6 0.000184689 0.000022996 -0.000234897 3 6 0.000036200 -0.000078482 -0.000409465 4 6 0.000025375 -0.000061158 -0.000164264 5 6 0.000080117 0.000024272 0.000309965 6 6 0.000226375 0.000129138 0.000556281 7 1 0.000022772 0.000016174 0.000041014 8 1 0.000019821 0.000004874 -0.000038828 9 6 0.000020001 -0.000278711 -0.000606132 10 6 -0.000062685 -0.000107943 -0.000348193 11 1 0.000001810 0.000000294 0.000043100 12 1 0.000009098 0.000012090 0.000085905 13 16 -0.001119479 0.000031625 0.000180791 14 8 0.000142820 -0.000263145 -0.000716512 15 1 -0.000018692 -0.000008409 -0.000036475 16 1 -0.000005169 -0.000008905 -0.000027770 17 1 0.000013380 0.000005724 -0.000091606 18 1 0.000017859 -0.000070524 -0.000066422 19 8 0.000171577 0.000524932 0.001238947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238947 RMS 0.000304084 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016714415 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.22526 # 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 2.944242 -1.084790 -0.231212 2 6 0 1.674263 -1.560220 0.103784 3 6 0 0.631424 -0.655675 0.350448 4 6 0 0.874819 0.731315 0.270093 5 6 0 2.148847 1.198537 -0.068789 6 6 0 3.181794 0.291078 -0.320367 7 1 0 3.752127 -1.789102 -0.426413 8 1 0 1.495603 -2.631505 0.171825 9 6 0 -0.740524 -1.117331 0.664497 10 6 0 -0.281006 1.666233 0.493069 11 1 0 2.336112 2.269104 -0.143946 12 1 0 4.171703 0.655967 -0.588985 13 16 0 -1.920921 -0.271077 -0.472025 14 8 0 -1.350685 1.320465 -0.392948 15 1 0 -0.645847 1.643672 1.537798 16 1 0 -0.061585 2.715665 0.209898 17 1 0 -0.873584 -2.208312 0.555816 18 1 0 -1.011192 -0.906902 1.719262 19 8 0 -3.214861 -0.364504 0.198782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423137 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804594 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 1.089422 2.156622 3.409833 3.887998 3.409456 8 H 2.157156 1.088210 2.163935 3.421050 3.892794 9 C 3.792209 2.518283 1.481214 2.486439 3.774840 10 C 4.300574 3.792706 2.498825 1.503237 2.537442 11 H 3.409698 3.893988 3.421216 2.161390 1.089418 12 H 2.159838 3.410076 3.890567 3.407806 2.157993 13 S 4.938616 3.862486 2.709030 3.061321 4.345731 14 O 4.925221 4.206590 2.895949 2.395743 3.516628 15 H 4.843824 4.207640 2.885865 2.179884 3.254164 16 H 4.865494 4.616018 3.444699 2.195022 2.695433 17 H 4.056785 2.667561 2.172075 3.432194 4.596938 18 H 4.413780 3.201291 2.152895 2.888058 4.197123 19 O 6.215968 5.034113 3.860272 4.234547 5.593216 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409837 2.481821 0.000000 9 C 4.282307 4.671753 2.745125 0.000000 10 C 3.813622 5.389894 4.661555 2.826442 0.000000 11 H 2.158446 4.307427 4.982182 4.646205 2.760173 12 H 1.088678 2.486129 4.306718 5.370827 4.692345 13 S 5.135827 5.872816 4.202237 1.844225 2.715492 14 O 4.648469 5.975719 4.902896 2.726415 1.431361 15 H 4.464653 5.914748 4.972809 2.897371 1.106832 16 H 4.084032 5.936516 5.569427 3.919117 1.108891 17 H 4.843628 4.747390 2.437126 1.104425 3.920100 18 H 4.814185 5.298247 3.413625 1.109086 2.942404 19 O 6.451085 7.138577 5.227666 2.627924 3.580224 11 12 13 14 15 11 H 0.000000 12 H 2.483881 0.000000 13 S 4.968148 6.163859 0.000000 14 O 3.815022 5.565677 1.692462 0.000000 15 H 3.480160 5.357943 3.054744 2.080634 0.000000 16 H 2.464463 4.775071 3.583682 1.992934 1.803843 17 H 5.553294 5.913509 2.430278 3.685112 3.981700 18 H 4.976244 5.884978 2.456342 3.088341 2.582989 19 O 6.153590 7.498218 1.460476 2.581554 3.524992 16 17 18 19 16 H 0.000000 17 H 5.002455 0.000000 18 H 4.037688 1.751060 0.000000 19 O 4.408028 3.001447 2.731705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586746 0.7023251 0.5769056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368964305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775807923055E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207608 0.000101408 0.000254604 2 6 0.000168424 0.000023417 -0.000229895 3 6 0.000030927 -0.000071323 -0.000379954 4 6 0.000021194 -0.000056070 -0.000144316 5 6 0.000067811 0.000023782 0.000307858 6 6 0.000202383 0.000121031 0.000526537 7 1 0.000020343 0.000015095 0.000036079 8 1 0.000018422 0.000005420 -0.000038095 9 6 0.000015874 -0.000263806 -0.000566677 10 6 -0.000065203 -0.000101418 -0.000334040 11 1 0.000000859 -0.000000297 0.000042890 12 1 0.000006584 0.000010798 0.000081264 13 16 -0.001042862 0.000017771 0.000187198 14 8 0.000142849 -0.000263195 -0.000694674 15 1 -0.000018959 -0.000007356 -0.000035921 16 1 -0.000005347 -0.000008558 -0.000027015 17 1 0.000012645 0.000007265 -0.000085974 18 1 0.000016931 -0.000066760 -0.000064144 19 8 0.000199516 0.000512796 0.001164274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164274 RMS 0.000287442 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017718023 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 10.49462 # 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 2.949018 -1.082628 -0.226045 2 6 0 1.677241 -1.560013 0.098971 3 6 0 0.631911 -0.657240 0.342418 4 6 0 0.874683 0.730046 0.267248 5 6 0 2.150534 1.199348 -0.062204 6 6 0 3.186093 0.293730 -0.309191 7 1 0 3.758770 -1.785686 -0.417958 8 1 0 1.499123 -2.631679 0.162386 9 6 0 -0.739713 -1.122829 0.652352 10 6 0 -0.282481 1.664212 0.485974 11 1 0 2.337201 2.270309 -0.133143 12 1 0 4.177566 0.660292 -0.569597 13 16 0 -1.928441 -0.270955 -0.471113 14 8 0 -1.348207 1.316458 -0.404165 15 1 0 -0.650991 1.641999 1.529390 16 1 0 -0.062864 2.713607 0.202896 17 1 0 -0.870747 -2.213148 0.533976 18 1 0 -1.008390 -0.922700 1.709855 19 8 0 -3.213411 -0.356368 0.218279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423446 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804293 2.432459 1.398778 0.000000 6 C 1.399099 2.424788 2.802283 2.421832 1.397687 7 H 1.089413 2.156596 3.410104 3.887977 3.409312 8 H 2.156996 1.088216 2.163995 3.420835 3.892499 9 C 3.792088 2.517742 1.481277 2.487514 3.775795 10 C 4.300544 3.792876 2.499171 1.503175 2.536959 11 H 3.409565 3.893686 3.421216 2.161407 1.089419 12 H 2.159890 3.410038 3.890929 3.407962 2.157982 13 S 4.950604 3.871384 2.714121 3.066706 4.355116 14 O 4.924782 4.204827 2.893741 2.394977 3.517363 15 H 4.844090 4.209471 2.888120 2.179987 3.252331 16 H 4.864856 4.615474 3.444530 2.194915 2.694882 17 H 4.055405 2.666094 2.171526 3.432210 4.596597 18 H 4.408442 3.195892 2.151962 2.891133 4.197867 19 O 6.220964 5.038002 3.859071 4.230273 5.592033 6 7 8 9 10 6 C 0.000000 7 H 2.159574 0.000000 8 H 3.409732 2.481634 0.000000 9 C 4.282891 4.671326 2.743916 0.000000 10 C 3.813334 5.389860 4.661919 2.829194 0.000000 11 H 2.158351 4.307328 4.981887 4.647342 2.759238 12 H 1.088667 2.486200 4.306614 5.371434 4.691919 13 S 5.148160 5.885712 4.209814 1.844163 2.714787 14 O 4.649180 5.975341 4.900617 2.727016 1.431451 15 H 4.463342 5.914996 4.975541 2.901955 1.106802 16 H 4.083352 5.935822 5.568979 3.921527 1.108871 17 H 4.842863 4.745664 2.435062 1.104526 3.922025 18 H 4.811438 5.291327 3.406301 1.109303 2.952446 19 O 6.454030 7.145561 5.233367 2.625845 3.569980 11 12 13 14 15 11 H 0.000000 12 H 2.483866 0.000000 13 S 4.976741 6.177398 0.000000 14 O 3.816479 5.567054 1.691459 0.000000 15 H 3.476792 5.355787 3.048488 2.081039 0.000000 16 H 2.463686 4.774316 3.583612 1.993151 1.803836 17 H 5.553140 5.912697 2.429205 3.683232 3.987644 18 H 4.978446 5.881828 2.455176 3.098127 2.595762 19 O 6.150790 7.502058 1.460720 2.581622 3.504066 16 17 18 19 16 H 0.000000 17 H 5.003519 0.000000 18 H 4.048169 1.751255 0.000000 19 O 4.398969 3.005889 2.721700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648366 0.7010806 0.5759329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170095266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777270366314E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 0.000184356 0.000097224 0.000229331 2 6 0.000154310 0.000023627 -0.000222705 3 6 0.000026350 -0.000065070 -0.000352898 4 6 0.000017383 -0.000051627 -0.000128287 5 6 0.000056275 0.000022456 0.000301678 6 6 0.000180573 0.000112779 0.000497379 7 1 0.000018166 0.000014120 0.000031995 8 1 0.000017225 0.000005898 -0.000036979 9 6 0.000012143 -0.000249689 -0.000530013 10 6 -0.000066188 -0.000094996 -0.000319880 11 1 -0.000000069 -0.000000912 0.000042099 12 1 0.000004258 0.000009525 0.000076761 13 16 -0.000970406 0.000007762 0.000192442 14 8 0.000138448 -0.000259901 -0.000666181 15 1 -0.000018744 -0.000006318 -0.000035119 16 1 -0.000005399 -0.000008213 -0.000026310 17 1 0.000011933 0.000008866 -0.000080707 18 1 0.000016133 -0.000063224 -0.000062177 19 8 0.000223253 0.000497692 0.001089570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089570 RMS 0.000271051 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018861688 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 10.76399 # 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 2.953570 -1.080456 -0.221095 2 6 0 1.680099 -1.559780 0.094046 3 6 0 0.632344 -0.658782 0.334493 4 6 0 0.874466 0.728793 0.264555 5 6 0 2.152084 1.200161 -0.055401 6 6 0 3.190172 0.296376 -0.297997 7 1 0 3.765109 -1.782264 -0.409963 8 1 0 1.502536 -2.631814 0.152714 9 6 0 -0.738932 -1.128343 0.640280 10 6 0 -0.284050 1.662225 0.478782 11 1 0 2.338153 2.271508 -0.121970 12 1 0 4.183139 0.664595 -0.550198 13 16 0 -1.935807 -0.270904 -0.470123 14 8 0 -1.345687 1.312295 -0.415542 15 1 0 -0.656362 1.640521 1.520825 16 1 0 -0.064220 2.711542 0.195659 17 1 0 -0.867921 -2.217898 0.512139 18 1 0 -1.005628 -0.938581 1.700420 19 8 0 -3.211514 -0.348013 0.237721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423753 1.402641 0.000000 4 C 2.798555 2.432217 1.410276 0.000000 5 C 2.423025 2.803993 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802652 2.421970 1.397607 7 H 1.089404 2.156569 3.410373 3.887955 3.409168 8 H 2.156836 1.088222 2.164055 3.420622 3.892205 9 C 3.791943 2.517185 1.481347 2.488609 3.776755 10 C 4.300501 3.793048 2.499534 1.503113 2.536455 11 H 3.409431 3.893387 3.421219 2.161423 1.089420 12 H 2.159942 3.410000 3.891291 3.408116 2.157971 13 S 4.962197 3.879982 2.719054 3.071934 4.364273 14 O 4.924092 4.202841 2.891419 2.394178 3.518050 15 H 4.844545 4.211493 2.890492 2.180115 3.250505 16 H 4.864153 4.614884 3.444351 2.194806 2.694310 17 H 4.054035 2.664644 2.170990 3.432230 4.596267 18 H 4.403134 3.190525 2.151045 2.894235 4.198604 19 O 6.225371 5.041517 3.857613 4.225572 5.590254 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409626 2.481446 0.000000 9 C 4.283462 4.670868 2.742686 0.000000 10 C 3.813023 5.389810 4.662293 2.832007 0.000000 11 H 2.158255 4.307227 4.981593 4.648490 2.758274 12 H 1.088656 2.486269 4.306509 5.372024 4.691464 13 S 5.160145 5.898158 4.217111 1.844101 2.713984 14 O 4.649723 5.974660 4.898090 2.727568 1.431551 15 H 4.462137 5.915472 4.978496 2.906679 1.106771 16 H 4.082620 5.935051 5.568484 3.923982 1.108850 17 H 4.842109 4.743945 2.433019 1.104622 3.923949 18 H 4.808693 5.284453 3.399017 1.109519 2.962645 19 O 6.456300 7.151911 5.238820 2.623857 3.559383 11 12 13 14 15 11 H 0.000000 12 H 2.483852 0.000000 13 S 4.985158 6.190563 0.000000 14 O 3.817977 5.568264 1.690486 0.000000 15 H 3.473333 5.353722 3.042105 2.081447 0.000000 16 H 2.462908 4.773505 3.583446 1.993393 1.803824 17 H 5.552997 5.911897 2.428169 3.681185 3.993696 18 H 4.980627 5.878669 2.454034 3.107955 2.608833 19 O 6.147363 7.505136 1.460964 2.581605 3.482732 16 17 18 19 16 H 0.000000 17 H 5.004545 0.000000 18 H 4.058811 1.751464 0.000000 19 O 4.389544 3.010681 2.711861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707119 0.6999173 0.5750396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009167536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778648022513E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163795 0.000092610 0.000207997 2 6 0.000141959 0.000023659 -0.000213604 3 6 0.000022385 -0.000059537 -0.000327850 4 6 0.000014051 -0.000047660 -0.000115477 5 6 0.000045542 0.000020468 0.000292028 6 6 0.000160679 0.000104426 0.000468622 7 1 0.000016187 0.000013214 0.000028628 8 1 0.000016185 0.000006304 -0.000035533 9 6 0.000008722 -0.000236122 -0.000495684 10 6 -0.000065800 -0.000088626 -0.000305509 11 1 -0.000000954 -0.000001527 0.000040807 12 1 0.000002090 0.000008270 0.000072355 13 16 -0.000901674 0.000001045 0.000196593 14 8 0.000130563 -0.000253567 -0.000632418 15 1 -0.000018138 -0.000005310 -0.000034067 16 1 -0.000005337 -0.000007862 -0.000025610 17 1 0.000011242 0.000010567 -0.000075729 18 1 0.000015444 -0.000059865 -0.000060513 19 8 0.000243059 0.000479515 0.001014965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014965 RMS 0.000254818 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020180248 at pt 95 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.03335 # 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 2.957931 -1.078280 -0.216301 2 6 0 1.682858 -1.559524 0.089039 3 6 0 0.632728 -0.660307 0.326646 4 6 0 0.874166 0.727546 0.261965 5 6 0 2.153495 1.200965 -0.048432 6 6 0 3.194046 0.299009 -0.286782 7 1 0 3.771195 -1.778841 -0.402311 8 1 0 1.505874 -2.631913 0.142872 9 6 0 -0.738179 -1.133881 0.628244 10 6 0 -0.285696 1.660276 0.471486 11 1 0 2.338959 2.272687 -0.110513 12 1 0 4.188441 0.668867 -0.530774 13 16 0 -1.943030 -0.270905 -0.469057 14 8 0 -1.343175 1.308008 -0.427007 15 1 0 -0.661880 1.639251 1.512122 16 1 0 -0.065633 2.709468 0.188168 17 1 0 -0.865106 -2.222566 0.490235 18 1 0 -1.002893 -0.954587 1.690923 19 8 0 -3.209179 -0.339467 0.257097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424059 1.402791 0.000000 4 C 2.798540 2.431990 1.410181 0.000000 5 C 2.422861 2.803693 2.432642 1.398983 0.000000 6 C 1.399158 2.424680 2.803021 2.422108 1.397527 7 H 1.089396 2.156542 3.410641 3.887932 3.409022 8 H 2.156676 1.088228 2.164114 3.420410 3.891911 9 C 3.791778 2.516612 1.481425 2.489724 3.777721 10 C 4.300448 3.793228 2.499917 1.503051 2.535928 11 H 3.409296 3.893087 3.421225 2.161438 1.089421 12 H 2.159993 3.409962 3.891653 3.408269 2.157959 13 S 4.973445 3.888325 2.723840 3.076994 4.373196 14 O 4.923239 4.200705 2.889022 2.393370 3.518733 15 H 4.845147 4.213682 2.892979 2.180260 3.248655 16 H 4.863391 4.614254 3.444164 2.194694 2.693713 17 H 4.052678 2.663213 2.170466 3.432249 4.595942 18 H 4.397833 3.185160 2.150142 2.897386 4.199351 19 O 6.229222 5.044682 3.855908 4.220456 5.587893 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409521 2.481257 0.000000 9 C 4.284021 4.670382 2.741434 0.000000 10 C 3.812692 5.389750 4.662681 2.834894 0.000000 11 H 2.158159 4.307125 4.981299 4.649649 2.757278 12 H 1.088646 2.486337 4.306404 5.372598 4.690983 13 S 5.171805 5.910219 4.224187 1.844034 2.713086 14 O 4.650174 5.973778 4.895388 2.728075 1.431658 15 H 4.460993 5.916127 4.981651 2.911584 1.106742 16 H 4.081837 5.934208 5.567948 3.926489 1.108829 17 H 4.841364 4.742238 2.431003 1.104713 3.925879 18 H 4.805946 5.277589 3.391725 1.109733 2.973029 19 O 6.457921 7.157670 5.244052 2.621963 3.548477 11 12 13 14 15 11 H 0.000000 12 H 2.483836 0.000000 13 S 4.993380 6.203379 0.000000 14 O 3.819540 5.569385 1.689544 0.000000 15 H 3.469757 5.351699 3.035640 2.081851 0.000000 16 H 2.462123 4.772638 3.583181 1.993651 1.803810 17 H 5.552857 5.911107 2.427167 3.678971 3.999897 18 H 4.982814 5.875499 2.452915 3.117812 2.622261 19 O 6.143315 7.507480 1.461210 2.581500 3.461090 16 17 18 19 16 H 0.000000 17 H 5.005533 0.000000 18 H 4.069647 1.751687 0.000000 19 O 4.379799 3.015807 2.702208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763047 0.6988282 0.5742181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881181055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779941431869E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145402 0.000087570 0.000189925 2 6 0.000131063 0.000023533 -0.000202884 3 6 0.000018943 -0.000054549 -0.000304402 4 6 0.000011244 -0.000044044 -0.000105234 5 6 0.000035656 0.000017980 0.000279479 6 6 0.000142461 0.000096042 0.000440093 7 1 0.000014368 0.000012351 0.000025843 8 1 0.000015267 0.000006638 -0.000033809 9 6 0.000005560 -0.000222912 -0.000463236 10 6 -0.000064212 -0.000082286 -0.000290771 11 1 -0.000001780 -0.000002123 0.000039106 12 1 0.000000061 0.000007033 0.000068014 13 16 -0.000836224 -0.000002934 0.000199680 14 8 0.000120067 -0.000244554 -0.000594651 15 1 -0.000017228 -0.000004344 -0.000032779 16 1 -0.000005177 -0.000007504 -0.000024874 17 1 0.000010568 0.000012396 -0.000070969 18 1 0.000014843 -0.000056634 -0.000059139 19 8 0.000259118 0.000458339 0.000940607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940607 RMS 0.000238691 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021710085 at pt 95 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.30272 # 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 2.962129 -1.076106 -0.211612 2 6 0 1.685539 -1.559250 0.083981 3 6 0 0.633067 -0.661820 0.318851 4 6 0 0.873782 0.726301 0.259434 5 6 0 2.154766 1.201750 -0.041342 6 6 0 3.197729 0.301618 -0.275540 7 1 0 3.777071 -1.775421 -0.394895 8 1 0 1.509160 -2.631980 0.132916 9 6 0 -0.737450 -1.139452 0.616204 10 6 0 -0.287403 1.658367 0.464084 11 1 0 2.339609 2.273835 -0.098851 12 1 0 4.193489 0.673099 -0.511315 13 16 0 -1.950121 -0.270940 -0.467915 14 8 0 -1.340715 1.303625 -0.438497 15 1 0 -0.667472 1.638195 1.503295 16 1 0 -0.067084 2.707386 0.180407 17 1 0 -0.862300 -2.227152 0.468194 18 1 0 -1.000175 -0.970756 1.681332 19 8 0 -3.206416 -0.330763 0.276397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424366 1.402940 0.000000 4 C 2.798525 2.431764 1.410089 0.000000 5 C 2.422696 2.803392 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803391 2.422247 1.397446 7 H 1.089388 2.156515 3.410909 3.887910 3.408874 8 H 2.156516 1.088234 2.164173 3.420199 3.891615 9 C 3.791593 2.516022 1.481509 2.490861 3.778692 10 C 4.300391 3.793420 2.500325 1.502990 2.535379 11 H 3.409157 3.892786 3.421232 2.161453 1.089422 12 H 2.160044 3.409923 3.892016 3.408421 2.157947 13 S 4.984393 3.896453 2.728488 3.081875 4.381880 14 O 4.922303 4.198482 2.886584 2.392574 3.519446 15 H 4.845858 4.216014 2.895580 2.180415 3.246755 16 H 4.862574 4.613586 3.443970 2.194579 2.693090 17 H 4.051333 2.661803 2.169952 3.432265 4.595616 18 H 4.392515 3.179767 2.149250 2.900605 4.200124 19 O 6.232546 5.047517 3.853963 4.214936 5.584965 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409414 2.481067 0.000000 9 C 4.284568 4.669869 2.740158 0.000000 10 C 3.812342 5.389684 4.663089 2.837865 0.000000 11 H 2.158061 4.307020 4.981003 4.650820 2.756245 12 H 1.088635 2.486405 4.306298 5.373156 4.690474 13 S 5.183163 5.921952 4.231091 1.843962 2.712098 14 O 4.650596 5.972785 4.892576 2.728544 1.431769 15 H 4.459873 5.916914 4.984985 2.916703 1.106716 16 H 4.081006 5.933301 5.567373 3.929056 1.108807 17 H 4.840625 4.740543 2.429017 1.104801 3.927821 18 H 4.803195 5.270700 3.384379 1.109946 2.983627 19 O 6.458917 7.162874 5.249081 2.620160 3.537302 11 12 13 14 15 11 H 0.000000 12 H 2.483819 0.000000 13 S 5.001387 6.215869 0.000000 14 O 3.821185 5.570483 1.688637 0.000000 15 H 3.466042 5.349674 3.029134 2.082247 0.000000 16 H 2.461325 4.771717 3.582817 1.993922 1.803793 17 H 5.552715 5.910321 2.426194 3.676596 4.006283 18 H 4.985036 5.872317 2.451816 3.127692 2.636099 19 O 6.138659 7.509116 1.461457 2.581305 3.439231 16 17 18 19 16 H 0.000000 17 H 5.006481 0.000000 18 H 4.080707 1.751926 0.000000 19 O 4.369779 3.021251 2.692756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816173 0.6978072 0.5734613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781559923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781150855986E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128777 0.000082155 0.000174446 2 6 0.000121306 0.000023281 -0.000190840 3 6 0.000015956 -0.000049992 -0.000282197 4 6 0.000009020 -0.000040656 -0.000096974 5 6 0.000026594 0.000015144 0.000264590 6 6 0.000125724 0.000087675 0.000411667 7 1 0.000012673 0.000011512 0.000023536 8 1 0.000014442 0.000006900 -0.000031849 9 6 0.000002615 -0.000209912 -0.000432227 10 6 -0.000061617 -0.000075973 -0.000275548 11 1 -0.000002535 -0.000002685 0.000037061 12 1 -0.000001844 0.000005819 0.000063716 13 16 -0.000773659 -0.000004710 0.000201701 14 8 0.000107764 -0.000233250 -0.000553999 15 1 -0.000016092 -0.000003430 -0.000031279 16 1 -0.000004934 -0.000007138 -0.000024069 17 1 0.000009909 0.000014371 -0.000066359 18 1 0.000014314 -0.000053488 -0.000058031 19 8 0.000271586 0.000434377 0.000866654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866654 RMS 0.000222649 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023497680 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.57210 # 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 2.966185 -1.073939 -0.206978 2 6 0 1.688156 -1.558963 0.078897 3 6 0 0.633366 -0.663325 0.311087 4 6 0 0.873316 0.725051 0.256924 5 6 0 2.155899 1.202509 -0.034174 6 6 0 3.201233 0.304198 -0.264267 7 1 0 3.782772 -1.772011 -0.387619 8 1 0 1.512417 -2.632018 0.122899 9 6 0 -0.736743 -1.145062 0.604125 10 6 0 -0.289155 1.656503 0.456572 11 1 0 2.340098 2.274945 -0.087054 12 1 0 4.198297 0.677282 -0.491810 13 16 0 -1.957091 -0.270990 -0.466696 14 8 0 -1.338343 1.299178 -0.449961 15 1 0 -0.673078 1.637363 1.494362 16 1 0 -0.068556 2.705298 0.172366 17 1 0 -0.859502 -2.231654 0.445950 18 1 0 -0.997464 -0.987127 1.671614 19 8 0 -3.203230 -0.321933 0.295617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424674 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803086 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803761 2.422387 1.397365 7 H 1.089380 2.156488 3.411178 3.887890 3.408725 8 H 2.156355 1.088241 2.164231 3.419989 3.891315 9 C 3.791388 2.515415 1.481600 2.492019 3.779668 10 C 4.300332 3.793628 2.500762 1.502930 2.534804 11 H 3.409016 3.892481 3.421239 2.161467 1.089424 12 H 2.160094 3.409883 3.892378 3.408576 2.157935 13 S 4.995080 3.904403 2.733009 3.086571 4.390325 14 O 4.921351 4.196231 2.884137 2.391808 3.520221 15 H 4.846644 4.218467 2.898292 2.180573 3.244785 16 H 4.861706 4.612883 3.443771 2.194459 2.692440 17 H 4.050000 2.660414 2.169446 3.432272 4.595284 18 H 4.387158 3.174318 2.148368 2.903914 4.200942 19 O 6.235367 5.050037 3.851786 4.209026 5.581483 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480877 0.000000 9 C 4.285104 4.669329 2.738857 0.000000 10 C 3.811975 5.389615 4.663519 2.840928 0.000000 11 H 2.157962 4.306912 4.980704 4.652002 2.755172 12 H 1.088625 2.486474 4.306191 5.373698 4.689939 13 S 5.194240 5.933408 4.237872 1.843884 2.711026 14 O 4.651046 5.971759 4.889714 2.728980 1.431880 15 H 4.458744 5.917793 4.988477 2.922065 1.106694 16 H 4.080129 5.932335 5.566764 3.931687 1.108787 17 H 4.839889 4.738862 2.427067 1.104885 3.929780 18 H 4.800439 5.263756 3.376934 1.110159 2.994463 19 O 6.459308 7.167549 5.253918 2.618450 3.525897 11 12 13 14 15 11 H 0.000000 12 H 2.483799 0.000000 13 S 5.009165 6.228053 0.000000 14 O 3.822924 5.571615 1.687766 0.000000 15 H 3.462169 5.347610 3.022623 2.082629 0.000000 16 H 2.460511 4.770746 3.582353 1.994198 1.803775 17 H 5.552563 5.909537 2.425247 3.674060 4.012881 18 H 4.987318 5.869122 2.450736 3.137590 2.650394 19 O 6.133408 7.510065 1.461705 2.581025 3.417235 16 17 18 19 16 H 0.000000 17 H 5.007388 0.000000 18 H 4.092019 1.752180 0.000000 19 O 4.359530 3.026995 2.683516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866500 0.6968488 0.5727630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706191722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782276449702E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113573 0.000076410 0.000160982 2 6 0.000112453 0.000022922 -0.000177738 3 6 0.000013353 -0.000045763 -0.000260933 4 6 0.000007383 -0.000037414 -0.000090163 5 6 0.000018376 0.000012094 0.000247858 6 6 0.000110295 0.000079398 0.000383266 7 1 0.000011073 0.000010688 0.000021598 8 1 0.000013679 0.000007093 -0.000029711 9 6 -0.000000165 -0.000197001 -0.000402295 10 6 -0.000058205 -0.000069703 -0.000259778 11 1 -0.000003211 -0.000003202 0.000034748 12 1 -0.000003634 0.000004632 0.000059434 13 16 -0.000713661 -0.000004806 0.000202724 14 8 0.000094359 -0.000220065 -0.000511453 15 1 -0.000014795 -0.000002580 -0.000029596 16 1 -0.000004628 -0.000006765 -0.000023172 17 1 0.000009265 0.000016502 -0.000061835 18 1 0.000013841 -0.000050385 -0.000057169 19 8 0.000280649 0.000407944 0.000793232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793232 RMS 0.000206698 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025607383 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.84147 # 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 2.970120 -1.071786 -0.202358 2 6 0 1.690724 -1.558664 0.073813 3 6 0 0.633627 -0.664825 0.303336 4 6 0 0.872767 0.723794 0.254402 5 6 0 2.156894 1.203235 -0.026963 6 6 0 3.204570 0.306740 -0.252961 7 1 0 3.788327 -1.768615 -0.380395 8 1 0 1.515660 -2.632028 0.112870 9 6 0 -0.736056 -1.150715 0.591972 10 6 0 -0.290940 1.654686 0.448951 11 1 0 2.340421 2.276007 -0.075187 12 1 0 4.202877 0.681407 -0.472254 13 16 0 -1.963949 -0.271041 -0.465401 14 8 0 -1.336091 1.294691 -0.461357 15 1 0 -0.678645 1.636758 1.485337 16 1 0 -0.070032 2.703204 0.164040 17 1 0 -0.856711 -2.236067 0.423439 18 1 0 -0.994752 -1.003735 1.661736 19 8 0 -3.199628 -0.313010 0.314755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424983 1.403240 0.000000 4 C 2.798504 2.431313 1.409910 0.000000 5 C 2.422358 2.802776 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804132 2.422531 1.397284 7 H 1.089372 2.156461 3.411448 3.887873 3.408574 8 H 2.156194 1.088247 2.164289 3.419778 3.891011 9 C 3.791164 2.514790 1.481699 2.493201 3.780651 10 C 4.300274 3.793855 2.501231 1.502871 2.534205 11 H 3.408872 3.892173 3.421245 2.161481 1.089426 12 H 2.160144 3.409842 3.892740 3.408732 2.157923 13 S 5.005539 3.912207 2.737412 3.091080 4.398530 14 O 4.920441 4.194002 2.881709 2.391085 3.521080 15 H 4.847474 4.221021 2.901114 2.180730 3.242726 16 H 4.860794 4.612149 3.443568 2.194333 2.691763 17 H 4.048679 2.659048 2.168948 3.432266 4.594940 18 H 4.381744 3.168789 2.147493 2.907331 4.201820 19 O 6.237703 5.052252 3.849383 4.202738 5.577463 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409194 2.480687 0.000000 9 C 4.285630 4.668762 2.737527 0.000000 10 C 3.811591 5.389547 4.663975 2.844092 0.000000 11 H 2.157862 4.306802 4.980401 4.653196 2.754055 12 H 1.088614 2.486543 4.306083 5.374226 4.689379 13 S 5.205051 5.944631 4.244566 1.843797 2.709875 14 O 4.651567 5.970767 4.886854 2.729388 1.431991 15 H 4.457576 5.918729 4.992110 2.927696 1.106676 16 H 4.079209 5.931316 5.566124 3.934388 1.108768 17 H 4.839152 4.737197 2.425156 1.104966 3.931756 18 H 4.797678 5.256728 3.369346 1.110370 3.005561 19 O 6.459113 7.171718 5.258569 2.616828 3.514300 11 12 13 14 15 11 H 0.000000 12 H 2.483777 0.000000 13 S 5.016705 6.239948 0.000000 14 O 3.824768 5.572827 1.686932 0.000000 15 H 3.458125 5.345475 3.016137 2.082993 0.000000 16 H 2.459677 4.769725 3.581794 1.994476 1.803758 17 H 5.552395 5.908752 2.424323 3.671366 4.019715 18 H 4.989688 5.865915 2.449672 3.147507 2.665191 19 O 6.127578 7.510348 1.461953 2.580663 3.395175 16 17 18 19 16 H 0.000000 17 H 5.008248 0.000000 18 H 4.103608 1.752449 0.000000 19 O 4.349095 3.033023 2.674498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914012 0.6959488 0.5721180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651454419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783318388975E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099536 0.000070419 0.000149013 2 6 0.000104264 0.000022488 -0.000163853 3 6 0.000011075 -0.000041813 -0.000240343 4 6 0.000006322 -0.000034238 -0.000084370 5 6 0.000010988 0.000008951 0.000229780 6 6 0.000096044 0.000071253 0.000354836 7 1 0.000009544 0.000009872 0.000019935 8 1 0.000012960 0.000007220 -0.000027438 9 6 -0.000002801 -0.000184085 -0.000373113 10 6 -0.000054163 -0.000063503 -0.000243437 11 1 -0.000003803 -0.000003666 0.000032229 12 1 -0.000005318 0.000003479 0.000055152 13 16 -0.000655914 -0.000003719 0.000202749 14 8 0.000080469 -0.000205392 -0.000467857 15 1 -0.000013394 -0.000001803 -0.000027767 16 1 -0.000004274 -0.000006387 -0.000022167 17 1 0.000008631 0.000018795 -0.000057339 18 1 0.000013416 -0.000047297 -0.000056527 19 8 0.000286416 0.000379429 0.000720517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720517 RMS 0.000190861 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028119849 at pt 143 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 12.11084 # 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 2.973947 -1.069651 -0.197712 2 6 0 1.693252 -1.558358 0.068754 3 6 0 0.633853 -0.666321 0.295581 4 6 0 0.872140 0.722528 0.251839 5 6 0 2.157753 1.203922 -0.019744 6 6 0 3.207747 0.309239 -0.241622 7 1 0 3.793760 -1.765240 -0.373149 8 1 0 1.518904 -2.632013 0.102872 9 6 0 -0.735387 -1.156414 0.579714 10 6 0 -0.292744 1.652920 0.441221 11 1 0 2.340578 2.277016 -0.063303 12 1 0 4.207236 0.685468 -0.452644 13 16 0 -1.970705 -0.271078 -0.464030 14 8 0 -1.333983 1.290192 -0.472648 15 1 0 -0.684127 1.636384 1.476232 16 1 0 -0.071498 2.701107 0.155424 17 1 0 -0.853926 -2.240385 0.400602 18 1 0 -0.992036 -1.020612 1.651665 19 8 0 -3.195614 -0.304026 0.333808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425294 1.403391 0.000000 4 C 2.798499 2.431088 1.409821 0.000000 5 C 2.422185 2.802460 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804502 2.422678 1.397202 7 H 1.089364 2.156435 3.411719 3.887861 3.408421 8 H 2.156033 1.088254 2.164347 3.419568 3.890702 9 C 3.790921 2.514145 1.481804 2.494408 3.781639 10 C 4.300221 3.794103 2.501734 1.502814 2.533579 11 H 3.408724 3.891859 3.421248 2.161494 1.089428 12 H 2.160193 3.409799 3.893102 3.408891 2.157911 13 S 5.015798 3.919889 2.741706 3.095398 4.406493 14 O 4.919625 4.191838 2.879323 2.390419 3.522043 15 H 4.848322 4.223660 2.904043 2.180880 3.240563 16 H 4.859841 4.611388 3.443361 2.194202 2.691060 17 H 4.047370 2.657705 2.168454 3.432242 4.594578 18 H 4.376256 3.163155 2.146625 2.910876 4.202776 19 O 6.239566 5.054168 3.846757 4.196088 5.572921 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409081 2.480496 0.000000 9 C 4.286145 4.668167 2.736165 0.000000 10 C 3.811192 5.389483 4.664461 2.847362 0.000000 11 H 2.157759 4.306690 4.980093 4.654404 2.752894 12 H 1.088604 2.486615 4.305974 5.374739 4.688793 13 S 5.215611 5.955656 4.251208 1.843701 2.708653 14 O 4.652199 5.969867 4.884043 2.729774 1.432099 15 H 4.456346 5.919690 4.995866 2.933615 1.106663 16 H 4.078250 5.930250 5.565457 3.937162 1.108750 17 H 4.838411 4.735550 2.423290 1.105045 3.933751 18 H 4.794915 5.249588 3.361575 1.110581 3.016945 19 O 6.458347 7.175394 5.263035 2.615292 3.502546 11 12 13 14 15 11 H 0.000000 12 H 2.483752 0.000000 13 S 5.023995 6.251566 0.000000 14 O 3.826720 5.574155 1.686136 0.000000 15 H 3.453899 5.343243 3.009704 2.083338 0.000000 16 H 2.458822 4.768659 3.581145 1.994750 1.803742 17 H 5.552204 5.907961 2.423418 3.668514 4.026804 18 H 4.992172 5.862700 2.448624 3.157443 2.680525 19 O 6.121184 7.509980 1.462202 2.580227 3.373113 16 17 18 19 16 H 0.000000 17 H 5.009057 0.000000 18 H 4.115498 1.752734 0.000000 19 O 4.338519 3.039318 2.665708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958677 0.6951033 0.5715217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614202683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784276959998E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086420 0.000064221 0.000138082 2 6 0.000096620 0.000021982 -0.000149455 3 6 0.000009084 -0.000038042 -0.000220257 4 6 0.000005799 -0.000031107 -0.000079197 5 6 0.000004449 0.000005798 0.000210763 6 6 0.000082840 0.000063353 0.000326368 7 1 0.000008072 0.000009059 0.000018470 8 1 0.000012265 0.000007285 -0.000025067 9 6 -0.000005355 -0.000171155 -0.000344385 10 6 -0.000049634 -0.000057396 -0.000226510 11 1 -0.000004304 -0.000004071 0.000029560 12 1 -0.000006891 0.000002366 0.000050876 13 16 -0.000600232 -0.000001823 0.000201865 14 8 0.000066597 -0.000189672 -0.000423966 15 1 -0.000011947 -0.000001107 -0.000025821 16 1 -0.000003892 -0.000006011 -0.000021047 17 1 0.000008015 0.000021247 -0.000052827 18 1 0.000013027 -0.000044179 -0.000056081 19 8 0.000289067 0.000349251 0.000648630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648630 RMS 0.000175178 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031139667 at pt 143 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 12.38021 # 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 2.977679 -1.067541 -0.193009 2 6 0 1.695749 -1.558048 0.063740 3 6 0 0.634048 -0.667815 0.287811 4 6 0 0.871435 0.721251 0.249213 5 6 0 2.158478 1.204567 -0.012543 6 6 0 3.210770 0.311689 -0.230248 7 1 0 3.799086 -1.761894 -0.365815 8 1 0 1.522157 -2.631977 0.092948 9 6 0 -0.734735 -1.162161 0.567324 10 6 0 -0.294559 1.651209 0.433383 11 1 0 2.340567 2.277967 -0.051455 12 1 0 4.211382 0.689456 -0.432982 13 16 0 -1.977365 -0.271090 -0.462583 14 8 0 -1.332041 1.285701 -0.483807 15 1 0 -0.689490 1.636246 1.467062 16 1 0 -0.072939 2.699010 0.146521 17 1 0 -0.851146 -2.244597 0.377388 18 1 0 -0.989311 -1.037787 1.641371 19 8 0 -3.191193 -0.295012 0.352776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425608 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422010 2.802138 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804872 2.422831 1.397120 7 H 1.089357 2.156408 3.411994 3.887854 3.408267 8 H 2.155870 1.088261 2.164404 3.419357 3.890386 9 C 3.790657 2.513480 1.481915 2.495640 3.782635 10 C 4.300175 3.794376 2.502273 1.502757 2.532928 11 H 3.408573 3.891538 3.421248 2.161507 1.089431 12 H 2.160243 3.409753 3.893462 3.409054 2.157898 13 S 5.025880 3.927474 2.745899 3.099525 4.414216 14 O 4.918942 4.189777 2.876999 2.389817 3.523123 15 H 4.849167 4.226368 2.907074 2.181022 3.238286 16 H 4.858853 4.610603 3.443153 2.194064 2.690332 17 H 4.046074 2.656389 2.167964 3.432196 4.594193 18 H 4.370680 3.157394 2.145763 2.914566 4.203827 19 O 6.240967 5.055790 3.843914 4.189089 5.567870 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408965 2.480305 0.000000 9 C 4.286649 4.667544 2.734768 0.000000 10 C 3.810780 5.389426 4.664979 2.850744 0.000000 11 H 2.157654 4.306574 4.979779 4.655625 2.751686 12 H 1.088593 2.486688 4.305862 5.375237 4.688183 13 S 5.225931 5.966511 4.257824 1.843595 2.707365 14 O 4.652969 5.969106 4.881321 2.730142 1.432202 15 H 4.455035 5.920651 4.999730 2.939839 1.106656 16 H 4.077254 5.929143 5.564767 3.940012 1.108735 17 H 4.837663 4.733921 2.421474 1.105123 3.935763 18 H 4.792152 5.242315 3.353584 1.110790 3.028633 19 O 6.457022 7.178587 5.267313 2.613840 3.490668 11 12 13 14 15 11 H 0.000000 12 H 2.483724 0.000000 13 S 5.031029 6.262917 0.000000 14 O 3.828781 5.575629 1.685376 0.000000 15 H 3.449484 5.340892 3.003345 2.083660 0.000000 16 H 2.457942 4.767551 3.580411 1.995017 1.803727 17 H 5.551984 5.907162 2.422530 3.665504 4.034162 18 H 4.994794 5.859481 2.447590 3.167403 2.696429 19 O 6.114245 7.508976 1.462450 2.579723 3.351106 16 17 18 19 16 H 0.000000 17 H 5.009807 0.000000 18 H 4.127708 1.753035 0.000000 19 O 4.327843 3.045867 2.657156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000450 0.6943094 0.5709701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591748025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785152620098E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074071 0.000057908 0.000127796 2 6 0.000089361 0.000021430 -0.000134761 3 6 0.000007335 -0.000034448 -0.000200503 4 6 0.000005768 -0.000027974 -0.000074320 5 6 -0.000001262 0.000002727 0.000191173 6 6 0.000070617 0.000055719 0.000297900 7 1 0.000006637 0.000008258 0.000017125 8 1 0.000011582 0.000007299 -0.000022646 9 6 -0.000007797 -0.000158172 -0.000315891 10 6 -0.000044789 -0.000051428 -0.000209079 11 1 -0.000004714 -0.000004415 0.000026813 12 1 -0.000008359 0.000001302 0.000046601 13 16 -0.000546461 0.000000431 0.000200032 14 8 0.000053182 -0.000173217 -0.000380346 15 1 -0.000010485 -0.000000499 -0.000023798 16 1 -0.000003495 -0.000005641 -0.000019807 17 1 0.000007411 0.000023861 -0.000048244 18 1 0.000012670 -0.000041013 -0.000055818 19 8 0.000288728 0.000317873 0.000577772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577772 RMS 0.000159696 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034810626 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 12.64959 # 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 2.981323 -1.065460 -0.188220 2 6 0 1.698221 -1.557735 0.058792 3 6 0 0.634213 -0.669305 0.280017 4 6 0 0.870655 0.719964 0.246506 5 6 0 2.159071 1.205166 -0.005386 6 6 0 3.213643 0.314085 -0.218843 7 1 0 3.804318 -1.758584 -0.358338 8 1 0 1.525427 -2.631922 0.083134 9 6 0 -0.734100 -1.167954 0.554777 10 6 0 -0.296373 1.649557 0.425439 11 1 0 2.340388 2.278858 -0.039683 12 1 0 4.215320 0.693365 -0.413272 13 16 0 -1.983935 -0.271066 -0.461059 14 8 0 -1.330280 1.281240 -0.494811 15 1 0 -0.694703 1.636345 1.457836 16 1 0 -0.074344 2.696917 0.137333 17 1 0 -0.848371 -2.248691 0.353748 18 1 0 -0.986577 -1.055285 1.630825 19 8 0 -3.186369 -0.286000 0.371657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425925 1.403697 0.000000 4 C 2.798507 2.430641 1.409643 0.000000 5 C 2.421832 2.801807 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805242 2.422990 1.397037 7 H 1.089349 2.156381 3.412271 3.887854 3.408112 8 H 2.155706 1.088268 2.164461 3.419145 3.890063 9 C 3.790371 2.512791 1.482033 2.496898 3.783638 10 C 4.300137 3.794675 2.502849 1.502703 2.532251 11 H 3.408419 3.891211 3.421243 2.161520 1.089434 12 H 2.160292 3.409704 3.893822 3.409222 2.157886 13 S 5.035800 3.934976 2.749997 3.103461 4.421696 14 O 4.918427 4.187849 2.874755 2.389289 3.524329 15 H 4.849991 4.229132 2.910205 2.181152 3.235886 16 H 4.857835 4.609796 3.442943 2.193920 2.689578 17 H 4.044790 2.655100 2.167476 3.432122 4.593780 18 H 4.365003 3.151489 2.144906 2.918417 4.204988 19 O 6.241910 5.057115 3.840854 4.181754 5.562325 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408845 2.480114 0.000000 9 C 4.287144 4.666890 2.733334 0.000000 10 C 3.810354 5.389378 4.665532 2.854242 0.000000 11 H 2.157546 4.306456 4.979458 4.656863 2.750431 12 H 1.088582 2.486764 4.305749 5.375721 4.687548 13 S 5.236018 5.977218 4.264435 1.843480 2.706019 14 O 4.653900 5.968522 4.878722 2.730497 1.432299 15 H 4.453627 5.921589 5.003687 2.946381 1.106655 16 H 4.076225 5.928001 5.564057 3.942938 1.108722 17 H 4.836905 4.732314 2.419714 1.105199 3.937788 18 H 4.789394 5.234890 3.345339 1.110999 3.040642 19 O 6.455149 7.181302 5.271396 2.612469 3.478699 11 12 13 14 15 11 H 0.000000 12 H 2.483691 0.000000 13 S 5.037801 6.274007 0.000000 14 O 3.830952 5.577269 1.684654 0.000000 15 H 3.444875 5.338406 2.997081 2.083960 0.000000 16 H 2.457039 4.766403 3.579600 1.995274 1.803715 17 H 5.551727 5.906351 2.421655 3.662336 4.041798 18 H 4.997580 5.856265 2.446569 3.177390 2.712929 19 O 6.106778 7.507347 1.462698 2.579161 3.329203 16 17 18 19 16 H 0.000000 17 H 5.010488 0.000000 18 H 4.140254 1.753353 0.000000 19 O 4.317105 3.052656 2.648846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039275 0.6935648 0.5704604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581844731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 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) = -0.785946035540E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062389 0.000051555 0.000117861 2 6 0.000082385 0.000020853 -0.000120019 3 6 0.000005774 -0.000031005 -0.000180995 4 6 0.000006198 -0.000024833 -0.000069513 5 6 -0.000006162 -0.000000192 0.000171368 6 6 0.000059297 0.000048408 0.000269469 7 1 0.000005235 0.000007472 0.000015849 8 1 0.000010899 0.000007259 -0.000020214 9 6 -0.000010140 -0.000145152 -0.000287420 10 6 -0.000039764 -0.000045639 -0.000191188 11 1 -0.000005032 -0.000004701 0.000024036 12 1 -0.000009718 0.000000293 0.000042327 13 16 -0.000494437 0.000002737 0.000197258 14 8 0.000040568 -0.000156386 -0.000337510 15 1 -0.000009045 0.000000022 -0.000021726 16 1 -0.000003097 -0.000005282 -0.000018452 17 1 0.000006824 0.000026621 -0.000043562 18 1 0.000012337 -0.000037777 -0.000055710 19 8 0.000285489 0.000285746 0.000508139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508139 RMS 0.000144468 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039314360 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 12.91896 # 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 2.984884 -1.063414 -0.183323 2 6 0 1.700672 -1.557423 0.053928 3 6 0 0.634349 -0.670791 0.272193 4 6 0 0.869804 0.718665 0.243704 5 6 0 2.159534 1.205718 0.001706 6 6 0 3.216371 0.316423 -0.207410 7 1 0 3.809463 -1.755316 -0.350675 8 1 0 1.528716 -2.631851 0.073464 9 6 0 -0.733480 -1.173792 0.542052 10 6 0 -0.298180 1.647967 0.417393 11 1 0 2.340045 2.279685 -0.028027 12 1 0 4.219051 0.697190 -0.393522 13 16 0 -1.990417 -0.270999 -0.459458 14 8 0 -1.328714 1.276827 -0.505642 15 1 0 -0.699742 1.636684 1.448566 16 1 0 -0.075703 2.694829 0.127863 17 1 0 -0.845602 -2.252653 0.329642 18 1 0 -0.983833 -1.073126 1.619999 19 8 0 -3.181144 -0.277017 0.390449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396257 0.000000 3 C 2.426245 1.403852 0.000000 4 C 2.798521 2.430419 1.409553 0.000000 5 C 2.421651 2.801469 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805610 2.423155 1.396953 7 H 1.089342 2.156355 3.412552 3.887861 3.407955 8 H 2.155542 1.088276 2.164519 3.418933 3.889731 9 C 3.790064 2.512078 1.482157 2.498184 3.784649 10 C 4.300111 3.795002 2.503464 1.502650 2.531549 11 H 3.408261 3.890876 3.421233 2.161534 1.089438 12 H 2.160342 3.409652 3.894180 3.409395 2.157873 13 S 5.045572 3.942409 2.754005 3.107207 4.428935 14 O 4.918104 4.186081 2.872605 2.388838 3.525668 15 H 4.850780 4.231941 2.913433 2.181268 3.233357 16 H 4.856791 4.608972 3.442732 2.193770 2.688802 17 H 4.043519 2.653841 2.166989 3.432016 4.593333 18 H 4.359218 3.145423 2.144054 2.922443 4.206276 19 O 6.242398 5.058143 3.837581 4.174098 5.556299 6 7 8 9 10 6 C 0.000000 7 H 2.159719 0.000000 8 H 3.408722 2.479922 0.000000 9 C 4.287628 4.666205 2.731857 0.000000 10 C 3.809916 5.389341 4.666120 2.857858 0.000000 11 H 2.157435 4.306336 4.979130 4.658116 2.749126 12 H 1.088572 2.486842 4.305634 5.376191 4.686890 13 S 5.245878 5.987792 4.271057 1.843353 2.704620 14 O 4.655009 5.968146 4.876273 2.730842 1.432389 15 H 4.452111 5.922488 5.007726 2.953249 1.106661 16 H 4.075166 5.926830 5.563330 3.945941 1.108712 17 H 4.836135 4.730730 2.418016 1.105274 3.939824 18 H 4.786646 5.227296 3.336809 1.111206 3.052987 19 O 6.452736 7.183538 5.275272 2.611177 3.466666 11 12 13 14 15 11 H 0.000000 12 H 2.483655 0.000000 13 S 5.044306 6.284842 0.000000 14 O 3.833227 5.579090 1.683969 0.000000 15 H 3.440070 5.335772 2.990929 2.084234 0.000000 16 H 2.456111 4.765219 3.578717 1.995519 1.803705 17 H 5.551429 5.905527 2.420793 3.659007 4.049717 18 H 5.000549 5.853058 2.445560 3.187408 2.730049 19 O 6.098801 7.505103 1.462945 2.578548 3.307448 16 17 18 19 16 H 0.000000 17 H 5.011092 0.000000 18 H 4.153150 1.753685 0.000000 19 O 4.306342 3.059672 2.640787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075090 0.6928679 0.5699900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582642190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 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) = -0.786658102394E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051293 0.000045237 0.000108011 2 6 0.000075614 0.000020266 -0.000105442 3 6 0.000004379 -0.000027713 -0.000161671 4 6 0.000007033 -0.000021672 -0.000064592 5 6 -0.000010279 -0.000002913 0.000151650 6 6 0.000048842 0.000041469 0.000241160 7 1 0.000003862 0.000006706 0.000014600 8 1 0.000010209 0.000007177 -0.000017800 9 6 -0.000012393 -0.000132119 -0.000258852 10 6 -0.000034674 -0.000040072 -0.000172928 11 1 -0.000005259 -0.000004927 0.000021269 12 1 -0.000010962 -0.000000655 0.000038069 13 16 -0.000444112 0.000004821 0.000193593 14 8 0.000029016 -0.000139493 -0.000295855 15 1 -0.000007652 0.000000449 -0.000019636 16 1 -0.000002708 -0.000004936 -0.000016986 17 1 0.000006254 0.000029517 -0.000038750 18 1 0.000012025 -0.000034456 -0.000055738 19 8 0.000279513 0.000253313 0.000439900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444112 RMS 0.000129555 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044923480 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 13.18833 # 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 2.988365 -1.061407 -0.178300 2 6 0 1.703102 -1.557113 0.049165 3 6 0 0.634458 -0.672271 0.264336 4 6 0 0.868884 0.717358 0.240797 5 6 0 2.159870 1.206220 0.008716 6 6 0 3.218954 0.318698 -0.195954 7 1 0 3.814525 -1.752098 -0.342789 8 1 0 1.532026 -2.631765 0.063970 9 6 0 -0.732876 -1.179672 0.529133 10 6 0 -0.299972 1.646445 0.409249 11 1 0 2.339539 2.280448 -0.016516 12 1 0 4.222577 0.700925 -0.373742 13 16 0 -1.996816 -0.270881 -0.457780 14 8 0 -1.327350 1.272478 -0.516288 15 1 0 -0.704590 1.637265 1.439261 16 1 0 -0.077007 2.692752 0.118118 17 1 0 -0.842837 -2.256467 0.305036 18 1 0 -0.981081 -1.091328 1.608867 19 8 0 -3.175522 -0.268090 0.409151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426568 1.404010 0.000000 4 C 2.798544 2.430198 1.409460 0.000000 5 C 2.421469 2.801122 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805977 2.423327 1.396869 7 H 1.089335 2.156329 3.412836 3.887876 3.407797 8 H 2.155375 1.088284 2.164576 3.418720 3.889392 9 C 3.789734 2.511338 1.482287 2.499499 3.785670 10 C 4.300098 3.795360 2.504118 1.502599 2.530820 11 H 3.408100 3.890533 3.421218 2.161548 1.089442 12 H 2.160391 3.409596 3.894536 3.409573 2.157859 13 S 5.055202 3.949782 2.757928 3.110765 4.435931 14 O 4.917993 4.184491 2.870560 2.388468 3.527141 15 H 4.851521 4.234785 2.916755 2.181368 3.230695 16 H 4.855726 4.608133 3.442520 2.193614 2.688004 17 H 4.042263 2.652616 2.166502 3.431872 4.592848 18 H 4.353317 3.139182 2.143208 2.926658 4.207705 19 O 6.242432 5.058867 3.834094 4.166133 5.549806 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408595 2.479732 0.000000 9 C 4.288103 4.665488 2.730336 0.000000 10 C 3.809466 5.389317 4.666746 2.861593 0.000000 11 H 2.157321 4.306213 4.978795 4.659388 2.747772 12 H 1.088561 2.486923 4.305517 5.376648 4.686207 13 S 5.255512 5.998242 4.277701 1.843215 2.703175 14 O 4.656307 5.968001 4.873997 2.731180 1.432471 15 H 4.450477 5.923334 5.011836 2.960451 1.106673 16 H 4.074080 5.925634 5.562589 3.949020 1.108705 17 H 4.835350 4.729174 2.416389 1.105350 3.941863 18 H 4.783916 5.219523 3.327967 1.111412 3.065680 19 O 6.449790 7.185294 5.278931 2.609961 3.454595 11 12 13 14 15 11 H 0.000000 12 H 2.483614 0.000000 13 S 5.050541 6.295420 0.000000 14 O 3.835603 5.581101 1.683320 0.000000 15 H 3.435067 5.332981 2.984901 2.084484 0.000000 16 H 2.455160 4.764003 3.577771 1.995747 1.803699 17 H 5.551082 5.904687 2.419940 3.655514 4.057922 18 H 5.003724 5.849869 2.444561 3.197462 2.747805 19 O 6.090331 7.502252 1.463190 2.577892 3.285880 16 17 18 19 16 H 0.000000 17 H 5.011606 0.000000 18 H 4.166406 1.754034 0.000000 19 O 4.295588 3.066904 2.632984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107829 0.6922175 0.5695570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592665728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000227 0.000114 -0.000045 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) = -0.787289956862E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040729 0.000039016 0.000098057 2 6 0.000069020 0.000019681 -0.000091216 3 6 0.000003116 -0.000024556 -0.000142512 4 6 0.000008215 -0.000018511 -0.000059413 5 6 -0.000013626 -0.000005401 0.000132259 6 6 0.000039214 0.000034949 0.000213075 7 1 0.000002516 0.000005965 0.000013340 8 1 0.000009510 0.000007054 -0.000015443 9 6 -0.000014551 -0.000119116 -0.000230100 10 6 -0.000029612 -0.000034772 -0.000154389 11 1 -0.000005398 -0.000005097 0.000018547 12 1 -0.000012089 -0.000001537 0.000033840 13 16 -0.000395464 0.000006465 0.000189069 14 8 0.000018708 -0.000122803 -0.000255705 15 1 -0.000006327 0.000000785 -0.000017554 16 1 -0.000002340 -0.000004611 -0.000015423 17 1 0.000005701 0.000032532 -0.000033786 18 1 0.000011733 -0.000031035 -0.000055886 19 8 0.000270947 0.000220992 0.000373240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395464 RMS 0.000115027 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 21 Maximum DWI gradient std dev = 0.052027464 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 13.45770 # 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 2.991767 -1.059445 -0.173137 2 6 0 1.705512 -1.556808 0.044519 3 6 0 0.634541 -0.673745 0.256445 4 6 0 0.867898 0.716042 0.237778 5 6 0 2.160082 1.206672 0.015629 6 6 0 3.221394 0.320908 -0.184480 7 1 0 3.819503 -1.748937 -0.334653 8 1 0 1.535355 -2.631668 0.054679 9 6 0 -0.732288 -1.185591 0.516004 10 6 0 -0.301745 1.644994 0.401010 11 1 0 2.338874 2.281147 -0.005177 12 1 0 4.225900 0.704565 -0.353944 13 16 0 -2.003131 -0.270708 -0.456024 14 8 0 -1.326194 1.268207 -0.526739 15 1 0 -0.709231 1.638090 1.429929 16 1 0 -0.078247 2.690687 0.108105 17 1 0 -0.840076 -2.260114 0.279903 18 1 0 -0.978323 -1.109902 1.597405 19 8 0 -3.169506 -0.259243 0.427760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426895 1.404170 0.000000 4 C 2.798575 2.429978 1.409366 0.000000 5 C 2.421284 2.800766 2.433359 1.399931 0.000000 6 C 1.399368 2.424078 2.806343 2.423506 1.396784 7 H 1.089327 2.156302 3.413124 3.887900 3.407638 8 H 2.155208 1.088293 2.164634 3.418507 3.889044 9 C 3.789381 2.510572 1.482423 2.500842 3.786700 10 C 4.300099 3.795748 2.504811 1.502551 2.530066 11 H 3.407936 3.890181 3.421196 2.161562 1.089447 12 H 2.160441 3.409535 3.894890 3.409757 2.157846 13 S 5.064694 3.957098 2.761768 3.114136 4.442684 14 O 4.918107 4.183095 2.868629 2.388182 3.528749 15 H 4.852206 4.237655 2.920166 2.181452 3.227898 16 H 4.854644 4.607282 3.442306 2.193451 2.687186 17 H 4.041024 2.651427 2.166014 3.431685 4.592319 18 H 4.347296 3.132755 2.142368 2.931074 4.209290 19 O 6.242009 5.059284 3.830396 4.157873 5.542857 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408465 2.479541 0.000000 9 C 4.288568 4.664737 2.728766 0.000000 10 C 3.809004 5.389308 4.667411 2.865449 0.000000 11 H 2.157204 4.306087 4.978451 4.660679 2.746369 12 H 1.088550 2.487006 4.305398 5.377092 4.685502 13 S 5.264922 6.008573 4.284371 1.843066 2.701691 14 O 4.657798 5.968102 4.871913 2.731512 1.432545 15 H 4.448720 5.924115 5.016006 2.967990 1.106692 16 H 4.072971 5.924419 5.561837 3.952174 1.108701 17 H 4.834550 4.727648 2.414840 1.105425 3.943899 18 H 4.781209 5.211559 3.318788 1.111616 3.078729 19 O 6.446319 7.186564 5.282358 2.608820 3.442512 11 12 13 14 15 11 H 0.000000 12 H 2.483569 0.000000 13 S 5.056503 6.305743 0.000000 14 O 3.838072 5.583305 1.682706 0.000000 15 H 3.429868 5.330027 2.979011 2.084709 0.000000 16 H 2.454186 4.762756 3.576769 1.995958 1.803696 17 H 5.550680 5.903829 2.419095 3.651853 4.066409 18 H 5.007123 5.846708 2.443573 3.207555 2.766211 19 O 6.081387 7.498801 1.463434 2.577202 3.264532 16 17 18 19 16 H 0.000000 17 H 5.012019 0.000000 18 H 4.180028 1.754398 0.000000 19 O 4.284874 3.074344 2.625447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137427 0.6916128 0.5691601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610779523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 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) = -0.787842977011E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030691 0.000032961 0.000087860 2 6 0.000062564 0.000019108 -0.000077504 3 6 0.000001968 -0.000021552 -0.000123529 4 6 0.000009696 -0.000015353 -0.000053906 5 6 -0.000016250 -0.000007631 0.000113414 6 6 0.000030399 0.000028867 0.000185326 7 1 0.000001202 0.000005257 0.000012046 8 1 0.000008799 0.000006901 -0.000013168 9 6 -0.000016612 -0.000106200 -0.000201123 10 6 -0.000024658 -0.000029776 -0.000135681 11 1 -0.000005454 -0.000005214 0.000015902 12 1 -0.000013096 -0.000002350 0.000029658 13 16 -0.000348516 0.000007513 0.000183724 14 8 0.000009767 -0.000106554 -0.000217297 15 1 -0.000005085 0.000001026 -0.000015503 16 1 -0.000002000 -0.000004309 -0.000013773 17 1 0.000005166 0.000035647 -0.000028659 18 1 0.000011460 -0.000027508 -0.000056134 19 8 0.000259960 0.000189166 0.000308345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348516 RMS 0.000100965 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061207213 at pt 143 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 13.72708 # 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 2.995087 -1.057530 -0.167823 2 6 0 1.707901 -1.556508 0.040001 3 6 0 0.634598 -0.675208 0.248523 4 6 0 0.866849 0.714722 0.234644 5 6 0 2.160172 1.207074 0.022433 6 6 0 3.223692 0.323049 -0.172995 7 1 0 3.824393 -1.745839 -0.326249 8 1 0 1.538700 -2.631562 0.045614 9 6 0 -0.731716 -1.191542 0.502656 10 6 0 -0.303492 1.643617 0.392682 11 1 0 2.338054 2.281781 0.005968 12 1 0 4.229017 0.708106 -0.334143 13 16 0 -2.009362 -0.270476 -0.454189 14 8 0 -1.325250 1.264024 -0.536989 15 1 0 -0.713657 1.639161 1.420578 16 1 0 -0.079418 2.688639 0.097829 17 1 0 -0.837321 -2.263576 0.254220 18 1 0 -0.975563 -1.128859 1.585592 19 8 0 -3.163100 -0.250498 0.446272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427225 1.404332 0.000000 4 C 2.798616 2.429760 1.409268 0.000000 5 C 2.421097 2.800400 2.433409 1.400046 0.000000 6 C 1.399388 2.423989 2.806706 2.423692 1.396698 7 H 1.089320 2.156276 3.413416 3.887933 3.407478 8 H 2.155039 1.088302 2.164692 3.418293 3.888687 9 C 3.789005 2.509776 1.482565 2.502215 3.787742 10 C 4.300115 3.796167 2.505543 1.502505 2.529288 11 H 3.407769 3.889821 3.421166 2.161577 1.089453 12 H 2.160491 3.409471 3.895242 3.409947 2.157831 13 S 5.074049 3.964360 2.765527 3.117322 4.449195 14 O 4.918455 4.181903 2.866819 2.387980 3.530490 15 H 4.852828 4.240547 2.923664 2.181520 3.224966 16 H 4.853548 4.606421 3.442091 2.193282 2.686351 17 H 4.039804 2.650281 2.165523 3.431448 4.591743 18 H 4.341153 3.126133 2.141535 2.935699 4.211043 19 O 6.241128 5.059384 3.826486 4.149329 5.535466 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408330 2.479351 0.000000 9 C 4.289025 4.663953 2.727147 0.000000 10 C 3.808532 5.389315 4.668114 2.869425 0.000000 11 H 2.157084 4.305960 4.978100 4.661991 2.744917 12 H 1.088539 2.487093 4.305277 5.377525 4.684773 13 S 5.274106 6.018785 4.291069 1.842905 2.700173 14 O 4.659484 5.968459 4.870033 2.731840 1.432609 15 H 4.446835 5.924823 5.020231 2.975868 1.106718 16 H 4.071841 5.923190 5.561076 3.955399 1.108700 17 H 4.833732 4.726158 2.413380 1.105500 3.945923 18 H 4.778536 5.203400 3.309254 1.111818 3.092142 19 O 6.442326 7.187343 5.285539 2.607753 3.430438 11 12 13 14 15 11 H 0.000000 12 H 2.483519 0.000000 13 S 5.062192 6.315807 0.000000 14 O 3.840629 5.585703 1.682128 0.000000 15 H 3.424474 5.326907 2.973267 2.084908 0.000000 16 H 2.453191 4.761483 3.575719 1.996151 1.803698 17 H 5.550217 5.902953 2.418259 3.648020 4.075174 18 H 5.010762 5.843584 2.442595 3.217689 2.785276 19 O 6.071986 7.494757 1.463674 2.576485 3.243433 16 17 18 19 16 H 0.000000 17 H 5.012315 0.000000 18 H 4.194020 1.754777 0.000000 19 O 4.274229 3.081983 2.618184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163823 0.6910534 0.5687983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636154836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 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) = -0.788318779765E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021186 0.000027142 0.000077343 2 6 0.000056237 0.000018556 -0.000064449 3 6 0.000000920 -0.000018718 -0.000104768 4 6 0.000011427 -0.000012211 -0.000048032 5 6 -0.000018192 -0.000009587 0.000095291 6 6 0.000022382 0.000023235 0.000158032 7 1 -0.000000075 0.000004585 0.000010704 8 1 0.000008081 0.000006722 -0.000010998 9 6 -0.000018569 -0.000093440 -0.000171926 10 6 -0.000019880 -0.000025120 -0.000116910 11 1 -0.000005433 -0.000005283 0.000013361 12 1 -0.000013980 -0.000003090 0.000025542 13 16 -0.000303319 0.000007859 0.000177610 14 8 0.000002258 -0.000090933 -0.000180816 15 1 -0.000003934 0.000001175 -0.000013503 16 1 -0.000001693 -0.000004035 -0.000012049 17 1 0.000004652 0.000038840 -0.000023360 18 1 0.000011205 -0.000023871 -0.000056469 19 8 0.000246727 0.000158174 0.000245395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303319 RMS 0.000087466 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073364870 at pt 286 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 13.99645 # 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 2.998322 -1.055667 -0.162352 2 6 0 1.710265 -1.556214 0.035624 3 6 0 0.634629 -0.676659 0.240571 4 6 0 0.865740 0.713398 0.231394 5 6 0 2.160143 1.207427 0.029121 6 6 0 3.225845 0.325121 -0.161506 7 1 0 3.829192 -1.742810 -0.317564 8 1 0 1.542056 -2.631448 0.036795 9 6 0 -0.731160 -1.197521 0.489081 10 6 0 -0.305211 1.642319 0.384268 11 1 0 2.337086 2.282352 0.016904 12 1 0 4.231930 0.711546 -0.314353 13 16 0 -2.015510 -0.270183 -0.452276 14 8 0 -1.324517 1.259939 -0.547034 15 1 0 -0.717862 1.640480 1.411212 16 1 0 -0.080515 2.686609 0.087299 17 1 0 -0.834569 -2.266832 0.227973 18 1 0 -0.972803 -1.148204 1.573406 19 8 0 -3.156308 -0.241874 0.464684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427558 1.404497 0.000000 4 C 2.798666 2.429545 1.409168 0.000000 5 C 2.420909 2.800026 2.433451 1.400164 0.000000 6 C 1.399408 2.423895 2.807068 2.423886 1.396611 7 H 1.089312 2.156249 3.413711 3.887976 3.407317 8 H 2.154868 1.088312 2.164751 3.418079 3.888322 9 C 3.788605 2.508952 1.482712 2.503618 3.788796 10 C 4.300146 3.796619 2.506314 1.502462 2.528485 11 H 3.407600 3.889453 3.421130 2.161592 1.089459 12 H 2.160541 3.409401 3.895591 3.410143 2.157817 13 S 5.083262 3.971564 2.769205 3.120327 4.455463 14 O 4.919040 4.180922 2.865133 2.387862 3.532360 15 H 4.853384 4.243454 2.927246 2.181570 3.221898 16 H 4.852442 4.605552 3.441874 2.193108 2.685501 17 H 4.038605 2.649181 2.165029 3.431156 4.591113 18 H 4.334888 3.119310 2.140710 2.940543 4.212975 19 O 6.239784 5.059162 3.822364 4.140512 5.527644 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408191 2.479161 0.000000 9 C 4.289474 4.663135 2.725476 0.000000 10 C 3.808049 5.389337 4.668856 2.873518 0.000000 11 H 2.156960 4.305831 4.977740 4.663325 2.743416 12 H 1.088528 2.487182 4.305153 5.377946 4.684022 13 S 5.283061 6.028874 4.297794 1.842732 2.698628 14 O 4.661364 5.969077 4.868366 2.732162 1.432663 15 H 4.444822 5.925455 5.024502 2.984083 1.106751 16 H 4.070694 5.921949 5.560307 3.958690 1.108702 17 H 4.832895 4.724710 2.412020 1.105575 3.947924 18 H 4.775903 5.195043 3.299348 1.112018 3.105921 19 O 6.437816 7.187624 5.288456 2.606760 3.418392 11 12 13 14 15 11 H 0.000000 12 H 2.483465 0.000000 13 S 5.067608 6.325608 0.000000 14 O 3.843266 5.588290 1.681583 0.000000 15 H 3.418889 5.323621 2.967677 2.085083 0.000000 16 H 2.452177 4.760187 3.574628 1.996323 1.803703 17 H 5.549686 5.902056 2.417429 3.644008 4.084208 18 H 5.014656 5.840509 2.441627 3.227866 2.805006 19 O 6.062145 7.490125 1.463912 2.575747 3.222606 16 17 18 19 16 H 0.000000 17 H 5.012480 0.000000 18 H 4.208382 1.755171 0.000000 19 O 4.263676 3.089815 2.611205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186962 0.6905392 0.5684711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668226075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 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) = -0.788719214597E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012225 0.000021601 0.000066480 2 6 0.000050057 0.000018033 -0.000052166 3 6 -0.000000036 -0.000016064 -0.000086272 4 6 0.000013355 -0.000009110 -0.000041789 5 6 -0.000019497 -0.000011266 0.000078015 6 6 0.000015164 0.000018069 0.000131303 7 1 -0.000001310 0.000003957 0.000009295 8 1 0.000007355 0.000006522 -0.000008955 9 6 -0.000020434 -0.000080897 -0.000142572 10 6 -0.000015336 -0.000020844 -0.000098202 11 1 -0.000005342 -0.000005309 0.000010934 12 1 -0.000014740 -0.000003758 0.000021535 13 16 -0.000259877 0.000007486 0.000170763 14 8 -0.000003821 -0.000076131 -0.000146375 15 1 -0.000002877 0.000001229 -0.000011569 16 1 -0.000001423 -0.000003791 -0.000010264 17 1 0.000004156 0.000042089 -0.000017887 18 1 0.000010973 -0.000020123 -0.000056873 19 8 0.000231408 0.000128307 0.000184599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259877 RMS 0.000074651 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089981389 at pt 380 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 14.26582 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001349 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 2.765929 -1.139541 -0.433662 2 6 0 1.614205 -1.555130 0.141653 3 6 0 0.632022 -0.606747 0.667748 4 6 0 0.934064 0.819665 0.535496 5 6 0 2.180464 1.198996 -0.125871 6 6 0 3.058231 0.273448 -0.575837 7 1 0 3.505623 -1.847792 -0.807252 8 1 0 1.385092 -2.614282 0.252912 9 6 0 -0.573422 -1.047566 1.138118 10 6 0 0.020860 1.772095 0.885224 11 1 0 2.377576 2.266584 -0.230912 12 1 0 3.995001 0.553108 -1.052748 13 16 0 -1.942392 -0.165514 -0.591740 14 8 0 -1.423994 1.184658 -0.548287 15 1 0 -0.820975 1.595544 1.544670 16 1 0 0.134269 2.813341 0.608207 17 1 0 -0.834511 -2.097836 1.157193 18 1 0 -1.201792 -0.465022 1.803757 19 8 0 -3.208296 -0.652993 -0.150481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352837 0.000000 3 C 2.459783 1.463178 0.000000 4 C 2.851927 2.501471 1.464026 0.000000 5 C 2.430280 2.824434 2.507631 1.461099 0.000000 6 C 1.449894 2.437970 2.864915 2.458760 1.352621 7 H 1.090109 2.136243 3.460261 3.940966 3.391643 8 H 2.133765 1.089346 2.183896 3.474949 3.913717 9 C 3.691912 2.456884 1.366991 2.474312 3.772081 10 C 4.213370 3.763253 2.465706 1.365055 2.452477 11 H 3.434183 3.914976 3.480026 2.182815 1.090702 12 H 2.181501 3.396976 3.951582 3.458743 2.137479 13 S 4.810613 3.888223 2.899759 3.242721 4.367707 14 O 4.792754 4.148868 2.985812 2.620734 3.629154 15 H 4.925481 4.222003 2.780338 2.168083 3.457831 16 H 4.861729 4.635884 3.456632 2.149350 2.707748 17 H 4.051212 2.705931 2.147935 3.467879 4.648165 18 H 4.604762 3.446849 2.161823 2.796568 4.234629 19 O 6.000690 4.914846 3.926789 4.449543 5.698175 6 7 8 9 10 6 C 0.000000 7 H 2.180223 0.000000 8 H 3.438779 2.491607 0.000000 9 C 4.227484 4.589492 2.659693 0.000000 10 C 3.688667 5.302040 4.636944 2.892683 0.000000 11 H 2.134210 4.304967 5.004194 4.643945 2.654127 12 H 1.087746 2.462535 4.306823 5.313430 4.586443 13 S 5.019877 5.705907 4.216877 2.375816 3.128915 14 O 4.573992 5.793439 4.792163 2.924082 2.118405 15 H 4.614404 6.008956 4.925242 2.685628 1.083848 16 H 4.050009 5.924164 5.581208 3.960838 1.083417 17 H 4.876456 4.770570 2.451750 1.082404 3.972656 18 H 4.935140 5.557804 3.703567 1.085026 2.709848 19 O 6.348904 6.850956 5.010848 2.959516 4.169074 11 12 13 14 15 11 H 0.000000 12 H 2.495491 0.000000 13 S 4.970656 5.998465 0.000000 14 O 3.965253 5.478945 1.446924 0.000000 15 H 3.719370 5.570177 2.987164 2.216514 0.000000 16 H 2.456724 4.772073 3.824392 2.533431 1.809000 17 H 5.593970 5.935952 2.831966 3.745787 3.713675 18 H 4.940995 6.016882 2.525192 2.881480 2.111417 19 O 6.303361 7.359093 1.426484 2.592092 3.691715 16 17 18 19 16 H 0.000000 17 H 5.035830 0.000000 18 H 3.736585 1.794163 0.000000 19 O 4.874814 3.071227 2.807211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972535 0.6882475 0.5905775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9655885212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= -0.008570 0.007188 0.006256 Rot= 0.999979 0.005729 -0.002460 0.001787 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387081427749E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 0.000080609 0.000014300 -0.000125266 2 6 -0.000058750 -0.000053179 -0.000015326 3 6 0.000394868 0.000080499 0.000133954 4 6 0.000513928 -0.000098480 0.000208715 5 6 0.000116608 0.000082550 0.000068028 6 6 0.000091830 -0.000137166 -0.000127118 7 1 -0.000001811 -0.000001024 -0.000015394 8 1 0.000000655 -0.000007099 -0.000016231 9 6 0.000553452 -0.000322963 0.001376777 10 6 0.000889629 0.000641637 0.001389828 11 1 0.000022631 0.000002318 -0.000011821 12 1 -0.000001523 -0.000012186 -0.000025119 13 16 -0.001746735 -0.000009629 -0.001566571 14 8 -0.001257544 0.000192776 -0.001499037 15 1 0.000167122 0.000085290 -0.000075986 16 1 0.000217871 0.000059574 0.000275832 17 1 0.000093406 -0.000034532 0.000160449 18 1 0.000084969 -0.000065293 -0.000019031 19 8 -0.000161214 -0.000417392 -0.000116681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746735 RMS 0.000527130 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 = 0.000004032 at pt 15 Maximum DWI gradient std dev = 0.090140309 at pt 17 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 0.26928 # 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 2.765783 -1.140642 -0.434756 2 6 0 1.615050 -1.555841 0.140578 3 6 0 0.632806 -0.607531 0.670806 4 6 0 0.936352 0.822238 0.538990 5 6 0 2.183579 1.199271 -0.125893 6 6 0 3.058872 0.273491 -0.577072 7 1 0 3.505396 -1.848315 -0.809455 8 1 0 1.385080 -2.614954 0.251104 9 6 0 -0.563166 -1.050801 1.152889 10 6 0 0.036094 1.777246 0.900407 11 1 0 2.380849 2.266818 -0.231521 12 1 0 3.995133 0.551634 -1.056020 13 16 0 -1.949228 -0.163977 -0.598328 14 8 0 -1.435947 1.183179 -0.560861 15 1 0 -0.819901 1.598617 1.539923 16 1 0 0.157035 2.820709 0.636105 17 1 0 -0.825231 -2.100612 1.173827 18 1 0 -1.201421 -0.462628 1.803269 19 8 0 -3.209757 -0.656726 -0.151536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351882 0.000000 3 C 2.460908 1.464663 0.000000 4 C 2.854452 2.504920 1.467568 0.000000 5 C 2.430957 2.825752 2.510809 1.462805 0.000000 6 C 1.451181 2.438462 2.866914 2.460042 1.351580 7 H 1.090058 2.135769 3.461574 3.943367 3.391495 8 H 2.133152 1.089414 2.184448 3.478293 3.915104 9 C 3.689253 2.454478 1.363540 2.476631 3.773952 10 C 4.212829 3.765622 2.468996 1.361296 2.449293 11 H 3.435151 3.916328 3.483063 2.183362 1.090747 12 H 2.181988 3.396777 3.953585 3.460263 2.136890 13 S 4.817879 3.897095 2.911072 3.254640 4.377412 14 O 4.803184 4.159667 3.000564 2.639650 3.645603 15 H 4.925447 4.223477 2.780793 2.165423 3.457645 16 H 4.862572 4.639563 3.461270 2.147243 2.704918 17 H 4.050242 2.705430 2.146671 3.471203 4.650962 18 H 4.605124 3.448502 2.160522 2.796311 4.235776 19 O 6.001789 4.916554 3.929880 4.455826 5.703811 6 7 8 9 10 6 C 0.000000 7 H 2.180698 0.000000 8 H 3.439559 2.491638 0.000000 9 C 4.226780 4.586940 2.656211 0.000000 10 C 3.685296 5.301356 4.640343 2.901846 0.000000 11 H 2.133652 4.304989 5.005615 4.646548 2.649305 12 H 1.087814 2.461786 4.306765 5.312736 4.582981 13 S 5.027215 5.712661 4.224504 2.402995 3.155322 14 O 4.585977 5.802467 4.800343 2.947770 2.157574 15 H 4.613297 6.009086 4.927188 2.689818 1.083337 16 H 4.047317 5.924605 5.585942 3.971692 1.083188 17 H 4.877322 4.769842 2.449784 1.082230 3.981762 18 H 4.935381 5.558829 3.705633 1.084579 2.713603 19 O 6.351542 6.851717 5.010919 2.976787 4.191224 11 12 13 14 15 11 H 0.000000 12 H 2.495509 0.000000 13 S 4.979245 6.004749 0.000000 14 O 3.981290 5.490051 1.442113 0.000000 15 H 3.718778 5.569528 2.992362 2.228317 0.000000 16 H 2.450494 4.768960 3.855972 2.579113 1.806876 17 H 5.597178 5.936543 2.855602 3.763695 3.717304 18 H 4.941953 6.017344 2.532997 2.890120 2.112732 19 O 6.309389 7.361295 1.425257 2.588281 3.695810 16 17 18 19 16 H 0.000000 17 H 5.047118 0.000000 18 H 3.740050 1.794634 0.000000 19 O 4.903899 3.086642 2.809333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828048 0.6853386 0.5890158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5820070531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000385 0.000091 0.000338 Rot= 1.000000 -0.000050 -0.000036 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) = -0.422777434756E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042975 -0.000074154 -0.000187807 2 6 0.000022703 -0.000080116 -0.000085345 3 6 0.000352392 0.000025887 0.000337587 4 6 0.000534515 0.000121455 0.000422112 5 6 0.000335147 0.000066850 0.000064302 6 6 0.000120308 -0.000099882 -0.000187795 7 1 -0.000004301 -0.000005147 -0.000028205 8 1 -0.000000588 -0.000007760 -0.000022981 9 6 0.001162929 -0.000416315 0.002056881 10 6 0.001747819 0.000804687 0.002080904 11 1 0.000038948 0.000001827 -0.000008879 12 1 -0.000000978 -0.000018523 -0.000038783 13 16 -0.002642997 0.000336394 -0.002440772 14 8 -0.002054865 -0.000008270 -0.002296230 15 1 0.000131254 0.000087998 -0.000064164 16 1 0.000284619 0.000045470 0.000368900 17 1 0.000125073 -0.000038113 0.000224217 18 1 0.000065158 -0.000027957 -0.000001219 19 8 -0.000260113 -0.000714331 -0.000192723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642997 RMS 0.000819025 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 = 0.000002067 at pt 18 Maximum DWI gradient std dev = 0.039140871 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 0.53856 # 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 2.765666 -1.141703 -0.436060 2 6 0 1.615857 -1.556423 0.139601 3 6 0 0.633995 -0.608052 0.673947 4 6 0 0.939046 0.824568 0.542612 5 6 0 2.186829 1.199466 -0.125657 6 6 0 3.059621 0.273349 -0.578406 7 1 0 3.504908 -1.848968 -0.812117 8 1 0 1.384917 -2.615478 0.249232 9 6 0 -0.553047 -1.053547 1.167755 10 6 0 0.050822 1.782084 0.915411 11 1 0 2.384388 2.266938 -0.231865 12 1 0 3.995237 0.550095 -1.059558 13 16 0 -1.956379 -0.162485 -0.605107 14 8 0 -1.447643 1.182166 -0.573419 15 1 0 -0.817639 1.602131 1.536806 16 1 0 0.180045 2.827600 0.664386 17 1 0 -0.815362 -2.103070 1.191527 18 1 0 -1.200042 -0.460356 1.804124 19 8 0 -3.211328 -0.660908 -0.152601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461894 1.465942 0.000000 4 C 2.856669 2.507909 1.470614 0.000000 5 C 2.431558 2.826888 2.513520 1.464272 0.000000 6 C 1.452254 2.438863 2.868609 2.461171 1.350718 7 H 1.090010 2.135384 3.462716 3.945470 3.391388 8 H 2.132629 1.089472 2.184954 3.481205 3.916299 9 C 3.686984 2.452372 1.360655 2.478803 3.775699 10 C 4.212526 3.767870 2.472074 1.358219 2.446587 11 H 3.435971 3.917489 3.485676 2.183863 1.090783 12 H 2.182378 3.396594 3.955287 3.461588 2.136398 13 S 4.825470 3.906216 2.923106 3.267265 4.387591 14 O 4.813647 4.170527 3.015629 2.658888 3.661990 15 H 4.925535 4.224991 2.781488 2.163092 3.457275 16 H 4.863309 4.642910 3.465525 2.145471 2.702252 17 H 4.049324 2.704847 2.145600 3.474205 4.653479 18 H 4.605377 3.449824 2.159353 2.796094 4.236739 19 O 6.002997 4.918235 3.933508 4.462686 5.709800 6 7 8 9 10 6 C 0.000000 7 H 2.181085 0.000000 8 H 3.440194 2.491658 0.000000 9 C 4.226239 4.584713 2.653115 0.000000 10 C 3.682477 5.300906 4.643507 2.910178 0.000000 11 H 2.133173 4.304990 5.006833 4.648987 2.645157 12 H 1.087876 2.461129 4.306687 5.312201 4.580034 13 S 5.034970 5.719506 4.232179 2.430303 3.181538 14 O 4.597978 5.811412 4.808560 2.971598 2.195885 15 H 4.612258 6.009321 4.929232 2.694222 1.082931 16 H 4.044834 5.924953 5.590274 3.981721 1.082966 17 H 4.878065 4.769056 2.447797 1.082069 3.990105 18 H 4.935535 5.559633 3.707325 1.084178 2.717170 19 O 6.354443 6.852319 5.010717 2.993988 4.213133 11 12 13 14 15 11 H 0.000000 12 H 2.495488 0.000000 13 S 4.988353 6.011326 0.000000 14 O 3.997230 5.500981 1.438020 0.000000 15 H 3.717949 5.568812 2.999732 2.241946 0.000000 16 H 2.444736 4.765994 3.887998 2.624687 1.805066 17 H 5.600126 5.937047 2.880223 3.782537 3.721254 18 H 4.942826 6.017692 2.542669 2.900327 2.114603 19 O 6.315901 7.363673 1.424108 2.585459 3.702052 16 17 18 19 16 H 0.000000 17 H 5.057688 0.000000 18 H 3.743568 1.794927 0.000000 19 O 4.933413 3.102767 2.813230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683831 0.6823347 0.5874147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1918358967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000415 0.000092 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470442932368E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030907 -0.000112608 -0.000254671 2 6 0.000058352 -0.000075029 -0.000107175 3 6 0.000397159 0.000034714 0.000455611 4 6 0.000628182 0.000191385 0.000555811 5 6 0.000472926 0.000048058 0.000111150 6 6 0.000155314 -0.000113988 -0.000237813 7 1 -0.000009158 -0.000008922 -0.000040735 8 1 -0.000003107 -0.000006168 -0.000027212 9 6 0.001454804 -0.000390725 0.002441150 10 6 0.002115727 0.000856890 0.002418798 11 1 0.000051603 0.000000177 -0.000003582 12 1 -0.000001176 -0.000022855 -0.000050356 13 16 -0.003259092 0.000465317 -0.002987485 14 8 -0.002434235 0.000011330 -0.002716075 15 1 0.000128904 0.000088909 -0.000041910 16 1 0.000329350 0.000044416 0.000427188 17 1 0.000152008 -0.000034685 0.000272698 18 1 0.000072320 -0.000012432 0.000022608 19 8 -0.000340788 -0.000963784 -0.000238000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259092 RMS 0.000986105 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021761995 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 0.80787 # 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 2.765557 -1.142744 -0.437636 2 6 0 1.616635 -1.556860 0.138725 3 6 0 0.635619 -0.608287 0.677219 4 6 0 0.942225 0.826672 0.546416 5 6 0 2.190326 1.199559 -0.125066 6 6 0 3.060515 0.273002 -0.579859 7 1 0 3.504088 -1.849793 -0.815360 8 1 0 1.384585 -2.615827 0.247329 9 6 0 -0.543071 -1.055648 1.182686 10 6 0 0.065002 1.786534 0.930129 11 1 0 2.388359 2.266925 -0.231744 12 1 0 3.995335 0.548455 -1.063419 13 16 0 -1.963885 -0.161028 -0.612082 14 8 0 -1.459131 1.181635 -0.585890 15 1 0 -0.814246 1.605795 1.535293 16 1 0 0.203073 2.833939 0.692854 17 1 0 -0.804978 -2.105024 1.210265 18 1 0 -1.197592 -0.457978 1.806358 19 8 0 -3.213018 -0.665634 -0.153713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462758 1.467023 0.000000 4 C 2.858583 2.510431 1.473169 0.000000 5 C 2.432071 2.827817 2.515767 1.465500 0.000000 6 C 1.453122 2.439169 2.870023 2.462153 1.350026 7 H 1.089964 2.135080 3.463703 3.947283 3.391315 8 H 2.132190 1.089520 2.185400 3.483667 3.917278 9 C 3.685111 2.450591 1.358285 2.480740 3.777252 10 C 4.212415 3.769903 2.474821 1.355762 2.444377 11 H 3.436642 3.918435 3.487858 2.184299 1.090810 12 H 2.182684 3.396426 3.956711 3.462723 2.136000 13 S 4.833406 3.915632 2.935942 3.280723 4.398392 14 O 4.824179 4.181478 3.031046 2.678549 3.678480 15 H 4.925637 4.226343 2.782186 2.161042 3.456773 16 H 4.863983 4.645894 3.469331 2.144040 2.699883 17 H 4.048491 2.704236 2.144686 3.476817 4.655666 18 H 4.605536 3.450857 2.158289 2.795818 4.237430 19 O 6.004299 4.919894 3.937733 4.470258 5.716283 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440685 2.491668 0.000000 9 C 4.225838 4.582832 2.650455 0.000000 10 C 3.680209 5.300652 4.646321 2.917453 0.000000 11 H 2.132769 4.304976 5.007828 4.651170 2.641725 12 H 1.087930 2.460579 4.306594 5.311803 4.577618 13 S 5.043214 5.726427 4.239915 2.457691 3.207459 14 O 4.610081 5.820288 4.816814 2.995407 2.233203 15 H 4.611288 6.009548 4.931106 2.698360 1.082575 16 H 4.042668 5.925264 5.594141 3.990683 1.082783 17 H 4.878687 4.768265 2.445885 1.081918 3.997445 18 H 4.935568 5.560247 3.708709 1.083777 2.720250 19 O 6.357661 6.852702 5.010194 3.011095 4.234767 11 12 13 14 15 11 H 0.000000 12 H 2.495434 0.000000 13 S 4.998163 6.018253 0.000000 14 O 4.013284 5.511819 1.434645 0.000000 15 H 3.717014 5.568064 3.009078 2.257256 0.000000 16 H 2.439643 4.763316 3.920254 2.669872 1.803602 17 H 5.602743 5.937473 2.905707 3.802133 3.725038 18 H 4.943480 6.017891 2.554259 2.911973 2.116504 19 O 6.323085 7.366269 1.423047 2.583660 3.710287 16 17 18 19 16 H 0.000000 17 H 5.067271 0.000000 18 H 3.746795 1.795058 0.000000 19 O 4.963201 3.119445 2.819032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540694 0.6792237 0.5857677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7959648223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000443 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 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) = -0.524042804324E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016760 -0.000134914 -0.000314291 2 6 0.000077611 -0.000057075 -0.000108652 3 6 0.000441980 0.000057520 0.000534759 4 6 0.000704055 0.000221240 0.000642042 5 6 0.000572294 0.000025242 0.000167775 6 6 0.000183519 -0.000132580 -0.000270245 7 1 -0.000014996 -0.000012160 -0.000051959 8 1 -0.000005891 -0.000003586 -0.000028607 9 6 0.001584560 -0.000300204 0.002593481 10 6 0.002242673 0.000824390 0.002521048 11 1 0.000061677 -0.000001777 0.000004366 12 1 -0.000001134 -0.000025665 -0.000057661 13 16 -0.003612357 0.000538640 -0.003264162 14 8 -0.002580159 0.000055640 -0.002873767 15 1 0.000127738 0.000085549 -0.000015140 16 1 0.000341401 0.000033709 0.000445043 17 1 0.000165591 -0.000025713 0.000297670 18 1 0.000079409 0.000001495 0.000045797 19 8 -0.000384732 -0.001149751 -0.000267497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612357 RMS 0.001062794 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015073075 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.07720 # 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 2.765413 -1.143785 -0.439501 2 6 0 1.617391 -1.557162 0.137953 3 6 0 0.637651 -0.608258 0.680675 4 6 0 0.945876 0.828602 0.550430 5 6 0 2.194109 1.199557 -0.124120 6 6 0 3.061549 0.272473 -0.581421 7 1 0 3.502892 -1.850789 -0.819234 8 1 0 1.384087 -2.616008 0.245443 9 6 0 -0.533227 -1.057076 1.197595 10 6 0 0.078697 1.790584 0.944536 11 1 0 2.392823 2.266790 -0.231071 12 1 0 3.995454 0.546699 -1.067546 13 16 0 -1.971718 -0.159572 -0.619215 14 8 0 -1.470478 1.181475 -0.598246 15 1 0 -0.809845 1.609454 1.535286 16 1 0 0.225733 2.839625 0.721010 17 1 0 -0.794297 -2.106387 1.229704 18 1 0 -1.194209 -0.455342 1.809766 19 8 0 -3.214782 -0.670890 -0.154888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463525 1.467942 0.000000 4 C 2.860243 2.512556 1.475308 0.000000 5 C 2.432510 2.828566 2.517628 1.466530 0.000000 6 C 1.453831 2.439396 2.871211 2.463014 1.349467 7 H 1.089920 2.134839 3.464565 3.948853 3.391269 8 H 2.131819 1.089560 2.185785 3.485741 3.918067 9 C 3.683562 2.449098 1.356318 2.482408 3.778582 10 C 4.212425 3.771678 2.477195 1.353783 2.442603 11 H 3.437192 3.919194 3.489672 2.184670 1.090831 12 H 2.182928 3.396269 3.957909 3.463703 2.135678 13 S 4.841630 3.925336 2.949549 3.294984 4.409815 14 O 4.834750 4.192500 3.046800 2.698656 3.695176 15 H 4.925706 4.227466 2.782778 2.159219 3.456209 16 H 4.864599 4.648484 3.472637 2.142876 2.697883 17 H 4.047763 2.703665 2.143898 3.479048 4.657540 18 H 4.605623 3.451675 2.157300 2.795425 4.237842 19 O 6.005611 4.921496 3.942503 4.478507 5.723253 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441062 2.491672 0.000000 9 C 4.225519 4.581247 2.648199 0.000000 10 C 3.678398 5.300527 4.648745 2.923637 0.000000 11 H 2.132426 4.304956 5.008626 4.653057 2.638940 12 H 1.087978 2.460127 4.306494 5.311488 4.575665 13 S 5.051917 5.733373 4.247722 2.485070 3.233052 14 O 4.622319 5.829053 4.825063 3.019039 2.269610 15 H 4.610386 6.009720 4.932703 2.702024 1.082266 16 H 4.040848 5.925547 5.597489 3.998429 1.082623 17 H 4.879211 4.767526 2.444144 1.081777 4.003726 18 H 4.935480 5.560725 3.709878 1.083390 2.722700 19 O 6.361147 6.852784 5.009326 3.028050 4.256123 11 12 13 14 15 11 H 0.000000 12 H 2.495361 0.000000 13 S 5.008704 6.025526 0.000000 14 O 4.029619 5.522644 1.431813 0.000000 15 H 3.716072 5.567322 3.020146 2.274106 0.000000 16 H 2.435340 4.761013 3.952237 2.714227 1.802439 17 H 5.605023 5.937839 2.931707 3.822127 3.728417 18 H 4.943867 6.017941 2.567479 2.924724 2.118126 19 O 6.330956 7.369055 1.422059 2.582715 3.720266 16 17 18 19 16 H 0.000000 17 H 5.075654 0.000000 18 H 3.749458 1.795091 0.000000 19 O 4.992800 3.136318 2.826489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399490 0.6760193 0.5840825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3974504618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579599331701E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000704 -0.000146788 -0.000365430 2 6 0.000085777 -0.000035505 -0.000097654 3 6 0.000483335 0.000085025 0.000587340 4 6 0.000762983 0.000226691 0.000694101 5 6 0.000642246 0.000003918 0.000224127 6 6 0.000204648 -0.000150790 -0.000287995 7 1 -0.000021188 -0.000014671 -0.000061675 8 1 -0.000008460 -0.000000841 -0.000027907 9 6 0.001605765 -0.000182626 0.002591917 10 6 0.002223125 0.000747795 0.002477366 11 1 0.000069736 -0.000003599 0.000013476 12 1 -0.000000718 -0.000027454 -0.000061304 13 16 -0.003774126 0.000573869 -0.003349936 14 8 -0.002586458 0.000103148 -0.002863351 15 1 0.000126768 0.000078842 0.000011224 16 1 0.000331762 0.000022010 0.000434150 17 1 0.000168394 -0.000014218 0.000304073 18 1 0.000085428 0.000013441 0.000064463 19 8 -0.000398312 -0.001278246 -0.000286985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774126 RMS 0.001080057 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011753877 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.34653 # 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 2.765197 -1.144842 -0.441676 2 6 0 1.618127 -1.557343 0.137289 3 6 0 0.640078 -0.607986 0.684360 4 6 0 0.949997 0.830399 0.554679 5 6 0 2.198212 1.199471 -0.122815 6 6 0 3.062720 0.271775 -0.583081 7 1 0 3.501277 -1.851953 -0.823789 8 1 0 1.383430 -2.616034 0.243618 9 6 0 -0.523518 -1.057822 1.212405 10 6 0 0.091958 1.794243 0.958607 11 1 0 2.397841 2.266547 -0.229775 12 1 0 3.995623 0.544811 -1.071884 13 16 0 -1.979855 -0.158099 -0.626474 14 8 0 -1.481753 1.181611 -0.610457 15 1 0 -0.804526 1.612992 1.536698 16 1 0 0.247726 2.844633 0.748435 17 1 0 -0.783523 -2.107097 1.249521 18 1 0 -1.190007 -0.452340 1.814172 19 8 0 -3.216582 -0.676665 -0.156141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861687 2.514344 1.477098 0.000000 5 C 2.432888 2.829165 2.519168 1.467396 0.000000 6 C 1.454414 2.439561 2.872208 2.463769 1.349014 7 H 1.089877 2.134647 3.465318 3.950218 3.391243 8 H 2.131505 1.089594 2.186111 3.487481 3.918701 9 C 3.682282 2.447864 1.354674 2.483793 3.779682 10 C 4.212507 3.773180 2.479183 1.352177 2.441216 11 H 3.437648 3.919799 3.491176 2.184981 1.090845 12 H 2.183126 3.396122 3.958916 3.464550 2.135415 13 S 4.850085 3.935314 2.963905 3.310027 4.421867 14 O 4.845353 4.203600 3.062903 2.719246 3.712176 15 H 4.925701 4.228311 2.783182 2.157582 3.455635 16 H 4.865175 4.650687 3.475431 2.141930 2.696299 17 H 4.047159 2.703186 2.143218 3.480916 4.659124 18 H 4.605654 3.452331 2.156366 2.794881 4.237974 19 O 6.006863 4.923018 3.947783 4.487414 5.730706 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441350 2.491677 0.000000 9 C 4.225246 4.579924 2.646322 0.000000 10 C 3.676974 5.300485 4.650769 2.928737 0.000000 11 H 2.132135 4.304935 5.009264 4.654638 2.636745 12 H 1.088019 2.459758 4.306396 5.311219 4.574121 13 S 5.061051 5.740286 4.255606 2.512348 3.258302 14 O 4.634737 5.837689 4.833303 3.042384 2.305178 15 H 4.609546 6.009799 4.933950 2.705065 1.082000 16 H 4.039396 5.925825 5.600316 4.004902 1.082476 17 H 4.879657 4.766888 2.442651 1.081645 4.008934 18 H 4.935266 5.561106 3.710901 1.083024 2.724437 19 O 6.364861 6.852495 5.008100 3.044798 4.277206 11 12 13 14 15 11 H 0.000000 12 H 2.495281 0.000000 13 S 5.020010 6.033143 0.000000 14 O 4.046388 5.533541 1.429400 0.000000 15 H 3.715201 5.566609 3.032733 2.292379 0.000000 16 H 2.431887 4.759146 3.983578 2.757413 1.801536 17 H 5.606974 5.938163 2.957898 3.842218 3.731215 18 H 4.943958 6.017840 2.582090 2.938322 2.119241 19 O 6.339532 7.372008 1.421133 2.582485 3.731789 16 17 18 19 16 H 0.000000 17 H 5.082734 0.000000 18 H 3.751386 1.795071 0.000000 19 O 5.021875 3.153061 2.835395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260750 0.6727334 0.5823632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9983412061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634592649601E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021373 -0.000152373 -0.000406810 2 6 0.000087428 -0.000015398 -0.000080007 3 6 0.000516558 0.000110521 0.000621519 4 6 0.000804100 0.000220084 0.000721841 5 6 0.000689849 -0.000013942 0.000274041 6 6 0.000218606 -0.000165298 -0.000293689 7 1 -0.000027283 -0.000016372 -0.000069697 8 1 -0.000010570 0.000001636 -0.000025770 9 6 0.001559144 -0.000062379 0.002491084 10 6 0.002122071 0.000654197 0.002347010 11 1 0.000076048 -0.000005145 0.000022609 12 1 0.000000007 -0.000028513 -0.000062015 13 16 -0.003796227 0.000583433 -0.003304742 14 8 -0.002515121 0.000142230 -0.002748826 15 1 0.000124530 0.000070099 0.000034237 16 1 0.000308920 0.000012123 0.000404610 17 1 0.000163049 -0.000002384 0.000296467 18 1 0.000089153 0.000023612 0.000077738 19 8 -0.000388889 -0.001356131 -0.000299600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796227 RMS 0.001059296 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= -0.0000080953 Current lowest Hessian eigenvalue = 0.0000446147 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009890740 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 1.61587 # 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 2.764873 -1.145925 -0.444174 2 6 0 1.618847 -1.557421 0.136742 3 6 0 0.642890 -0.607490 0.688312 4 6 0 0.954583 0.832096 0.559180 5 6 0 2.202659 1.199309 -0.121152 6 6 0 3.064024 0.270921 -0.584824 7 1 0 3.499206 -1.853281 -0.829066 8 1 0 1.382620 -2.615918 0.241892 9 6 0 -0.513957 -1.057900 1.227038 10 6 0 0.104836 1.797543 0.972317 11 1 0 2.403460 2.266205 -0.227810 12 1 0 3.995866 0.542777 -1.076381 13 16 0 -1.988265 -0.156603 -0.633826 14 8 0 -1.493025 1.181990 -0.622496 15 1 0 -0.798378 1.616341 1.539418 16 1 0 0.268853 2.848991 0.774794 17 1 0 -0.772842 -2.107124 1.269409 18 1 0 -1.185090 -0.448909 1.819421 19 8 0 -3.218387 -0.682938 -0.157484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862942 2.515849 1.478593 0.000000 5 C 2.433218 2.829648 2.520444 1.468124 0.000000 6 C 1.454897 2.439678 2.873042 2.464427 1.348646 7 H 1.089835 2.134495 3.465974 3.951403 3.391237 8 H 2.131241 1.089621 2.186384 3.488939 3.919212 9 C 3.681227 2.446860 1.353289 2.484901 3.780558 10 C 4.212629 3.774414 2.480795 1.350866 2.440167 11 H 3.438031 3.920285 3.492422 2.185238 1.090854 12 H 2.183287 3.395986 3.959761 3.465280 2.135202 13 S 4.858708 3.945545 2.978980 3.325829 4.434543 14 O 4.855995 4.214803 3.079382 2.740359 3.729574 15 H 4.925598 4.228859 2.783354 2.156103 3.455088 16 H 4.865732 4.652533 3.477736 2.141163 2.695139 17 H 4.046690 2.702829 2.142632 3.482448 4.660447 18 H 4.605638 3.452864 2.155473 2.794170 4.237840 19 O 6.007990 4.924441 3.953546 4.496956 5.738633 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441572 2.491687 0.000000 9 C 4.224992 4.578829 2.644795 0.000000 10 C 3.675874 5.300495 4.652407 2.932804 0.000000 11 H 2.131891 4.304919 5.009776 4.655919 2.635075 12 H 1.088055 2.459457 4.306304 5.310971 4.572933 13 S 5.070581 5.747101 4.263564 2.539436 3.283207 14 O 4.647382 5.846188 4.841550 3.065364 2.339977 15 H 4.608765 6.009761 4.934810 2.707405 1.081774 16 H 4.038315 5.926121 5.602651 4.010127 1.082340 17 H 4.880043 4.766386 2.441451 1.081521 4.013105 18 H 4.934928 5.561418 3.711827 1.082684 2.725443 19 O 6.368764 6.851772 5.006514 3.061280 4.298028 11 12 13 14 15 11 H 0.000000 12 H 2.495202 0.000000 13 S 5.032106 6.041093 0.000000 14 O 4.063729 5.544595 1.427312 0.000000 15 H 3.714457 5.565943 3.046662 2.311941 0.000000 16 H 2.429280 4.757741 4.014023 2.799202 1.800849 17 H 5.608616 5.938458 2.983972 3.862155 3.733330 18 H 4.943753 6.017592 2.597874 2.952561 2.119719 19 O 6.348823 7.375106 1.420257 2.582840 3.744677 16 17 18 19 16 H 0.000000 17 H 5.088502 0.000000 18 H 3.752511 1.795032 0.000000 19 O 5.050199 3.169388 2.845561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124794 0.6693778 0.5806118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6000752265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 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) = -0.687495194632E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043641 -0.000153921 -0.000437712 2 6 0.000085365 0.000001206 -0.000059477 3 6 0.000539978 0.000131141 0.000641258 4 6 0.000828364 0.000207945 0.000731730 5 6 0.000719663 -0.000028006 0.000314856 6 6 0.000226040 -0.000175199 -0.000289999 7 1 -0.000032937 -0.000017268 -0.000075861 8 1 -0.000012147 0.000003677 -0.000022768 9 6 0.001472000 0.000045954 0.002330668 10 6 0.001980240 0.000560789 0.002169681 11 1 0.000080752 -0.000006428 0.000030962 12 1 0.000000887 -0.000029016 -0.000060577 13 16 -0.003719178 0.000573088 -0.003174289 14 8 -0.002404575 0.000171120 -0.002574131 15 1 0.000120821 0.000060790 0.000052477 16 1 0.000279650 0.000005332 0.000364873 17 1 0.000152210 0.000008265 0.000279219 18 1 0.000090426 0.000031841 0.000085999 19 8 -0.000363919 -0.001391309 -0.000306911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719178 RMS 0.001015213 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008547910 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 1.88521 # 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 2.764417 -1.147041 -0.446996 2 6 0 1.619552 -1.557412 0.136318 3 6 0 0.646073 -0.606793 0.692553 4 6 0 0.959628 0.833722 0.563945 5 6 0 2.207468 1.199082 -0.119133 6 6 0 3.065455 0.269920 -0.586635 7 1 0 3.496653 -1.854763 -0.835085 8 1 0 1.381669 -2.615677 0.240295 9 6 0 -0.504562 -1.057343 1.241425 10 6 0 0.117382 1.800533 0.985638 11 1 0 2.409714 2.265772 -0.225148 12 1 0 3.996199 0.540586 -1.080991 13 16 0 -1.996912 -0.155089 -0.641240 14 8 0 -1.504365 1.182574 -0.634335 15 1 0 -0.791486 1.619486 1.543315 16 1 0 0.289013 2.852771 0.799846 17 1 0 -0.762410 -2.106475 1.289089 18 1 0 -1.179555 -0.445033 1.825373 19 8 0 -3.220168 -0.689678 -0.158925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864034 2.517119 1.479844 0.000000 5 C 2.433512 2.830045 2.521502 1.468737 0.000000 6 C 1.455301 2.439761 2.873735 2.464997 1.348347 7 H 1.089795 2.134373 3.466543 3.952434 3.391247 8 H 2.131021 1.089645 2.186609 3.490161 3.919633 9 C 3.680358 2.446056 1.352115 2.485751 3.781227 10 C 4.212769 3.775401 2.482061 1.349787 2.439410 11 H 3.438361 3.920682 3.493456 2.185448 1.090858 12 H 2.183420 3.395863 3.960465 3.465906 2.135028 13 S 4.867438 3.955997 2.994729 3.342356 4.447829 14 O 4.866693 4.226143 3.096264 2.762034 3.747454 15 H 4.925389 4.229116 2.783287 2.154760 3.454591 16 H 4.866286 4.654065 3.479595 2.140545 2.694380 17 H 4.046358 2.702609 2.142131 3.483677 4.661542 18 H 4.605582 3.453302 2.154614 2.793299 4.237469 19 O 6.008945 4.925751 3.959760 4.507104 5.747019 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441746 2.491704 0.000000 9 C 4.224742 4.577936 2.643584 0.000000 10 C 3.675044 5.300537 4.653694 2.935932 0.000000 11 H 2.131688 4.304912 5.010196 4.656923 2.633863 12 H 1.088087 2.459209 4.306223 5.310729 4.572050 13 S 5.080469 5.753757 4.271582 2.566242 3.307782 14 O 4.660308 5.854562 4.849834 3.087930 2.374079 15 H 4.608037 6.009603 4.935288 2.709036 1.081584 16 H 4.037583 5.926452 5.604545 4.014193 1.082211 17 H 4.880383 4.766035 2.440560 1.081405 4.016320 18 H 4.934475 5.561681 3.712686 1.082374 2.725760 19 O 6.372819 6.850569 5.004574 3.077446 4.318613 11 12 13 14 15 11 H 0.000000 12 H 2.495129 0.000000 13 S 5.045002 6.049357 0.000000 14 O 4.081760 5.555885 1.425479 0.000000 15 H 3.713870 5.565333 3.061772 2.332649 0.000000 16 H 2.427458 4.756782 4.043439 2.839478 1.800338 17 H 5.609976 5.938735 3.009663 3.881740 3.734737 18 H 4.943273 6.017211 2.614635 2.967283 2.119527 19 O 6.358824 7.378327 1.419426 2.583665 3.758771 16 17 18 19 16 H 0.000000 17 H 5.093032 0.000000 18 H 3.752854 1.794993 0.000000 19 O 5.077651 3.185064 2.856815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991788 0.6659649 0.5788292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2036100475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 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) = -0.737452044382E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065539 -0.000152663 -0.000457696 2 6 0.000081262 0.000013990 -0.000038766 3 6 0.000553023 0.000146159 0.000648440 4 6 0.000837373 0.000193779 0.000728085 5 6 0.000734998 -0.000038793 0.000345797 6 6 0.000227958 -0.000180688 -0.000279383 7 1 -0.000037888 -0.000017431 -0.000080039 8 1 -0.000013214 0.000005263 -0.000019375 9 6 0.001362966 0.000134966 0.002139022 10 6 0.001823169 0.000477368 0.001971956 11 1 0.000083946 -0.000007529 0.000038043 12 1 0.000001782 -0.000029077 -0.000057706 13 16 -0.003574443 0.000546809 -0.002992568 14 8 -0.002278180 0.000191117 -0.002369144 15 1 0.000115894 0.000052116 0.000065534 16 1 0.000248779 0.000001633 0.000321336 17 1 0.000138213 0.000016883 0.000256146 18 1 0.000089543 0.000037961 0.000090077 19 8 -0.000329644 -0.001391863 -0.000309759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574443 RMS 0.000957882 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520725 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.15455 # 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 2.763809 -1.148196 -0.450135 2 6 0 1.620241 -1.557328 0.136019 3 6 0 0.649604 -0.605911 0.697085 4 6 0 0.965113 0.835298 0.568975 5 6 0 2.212646 1.198794 -0.116765 6 6 0 3.067006 0.268781 -0.588496 7 1 0 3.493607 -1.856388 -0.841835 8 1 0 1.380586 -2.615325 0.238852 9 6 0 -0.495350 -1.056203 1.255502 10 6 0 0.129650 1.803275 0.998550 11 1 0 2.416620 2.265253 -0.221783 12 1 0 3.996634 0.538230 -1.085672 13 16 0 -2.005756 -0.153571 -0.648689 14 8 0 -1.515843 1.183340 -0.645947 15 1 0 -0.783933 1.622453 1.548235 16 1 0 0.308197 2.856070 0.823446 17 1 0 -0.752349 -2.105183 1.308321 18 1 0 -1.173496 -0.440730 1.831904 19 8 0 -3.221904 -0.696848 -0.160467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864985 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522382 1.469253 0.000000 6 C 1.455643 2.439820 2.874306 2.465488 1.348104 7 H 1.089757 2.134276 3.467033 3.953333 3.391272 8 H 2.130839 1.089664 2.186792 3.491189 3.919986 9 C 3.679644 2.445423 1.351115 2.486373 3.781715 10 C 4.212916 3.776172 2.483024 1.348893 2.438893 11 H 3.438650 3.921016 3.494316 2.185621 1.090857 12 H 2.183529 3.395752 3.961046 3.466442 2.134886 13 S 4.876213 3.966631 3.011090 3.359559 4.461698 14 O 4.877481 4.237659 3.113569 2.784297 3.765886 15 H 4.925084 4.229115 2.783000 2.153538 3.454157 16 H 4.866845 4.655330 3.481068 2.140050 2.693972 17 H 4.046154 2.702522 2.141705 3.484644 4.662438 18 H 4.605494 3.453662 2.153786 2.792291 4.236898 19 O 6.009690 4.926936 3.966389 4.517817 5.755841 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441887 2.491731 0.000000 9 C 4.224487 4.577215 2.642646 0.000000 10 C 3.674432 5.300600 4.654676 2.938242 0.000000 11 H 2.131520 4.304915 5.010548 4.657683 2.633034 12 H 1.088115 2.459002 4.306156 5.310483 4.571421 13 S 5.090670 5.760198 4.279635 2.592685 3.332057 14 O 4.673566 5.862841 4.858192 3.110058 2.407558 15 H 4.607362 6.009336 4.935422 2.710013 1.081427 16 H 4.037161 5.926825 5.606062 4.017243 1.082089 17 H 4.880686 4.765838 2.439964 1.081295 4.018697 18 H 4.933923 5.561907 3.713491 1.082094 2.725477 19 O 6.376993 6.848859 5.002292 3.093250 4.338992 11 12 13 14 15 11 H 0.000000 12 H 2.495066 0.000000 13 S 5.058693 6.057906 0.000000 14 O 4.100575 5.567488 1.423851 0.000000 15 H 3.713448 5.564785 3.077920 2.354347 0.000000 16 H 2.426318 4.756225 4.071794 2.878240 1.799966 17 H 5.611087 5.938997 3.034751 3.900829 3.735483 18 H 4.942561 6.016715 2.632198 2.982374 2.118715 19 O 6.369518 7.381647 1.418635 2.584849 3.773927 16 17 18 19 16 H 0.000000 17 H 5.096459 0.000000 18 H 3.752505 1.794967 0.000000 19 O 5.104207 3.199914 2.868992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8861795 0.6625069 0.5770156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8095497992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 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) = -0.784056627185E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-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 -0.000085275 -0.000149377 -0.000466813 2 6 0.000075956 0.000023462 -0.000019836 3 6 0.000555807 0.000155953 0.000644124 4 6 0.000833079 0.000179452 0.000713872 5 6 0.000738467 -0.000047074 0.000367036 6 6 0.000225588 -0.000182379 -0.000263873 7 1 -0.000041940 -0.000016981 -0.000082150 8 1 -0.000013856 0.000006447 -0.000015964 9 6 0.001244809 0.000202323 0.001935984 10 6 0.001666420 0.000408318 0.001771440 11 1 0.000085744 -0.000008538 0.000043603 12 1 0.000002595 -0.000028784 -0.000053963 13 16 -0.003386493 0.000508262 -0.002784235 14 8 -0.002149471 0.000204189 -0.002153896 15 1 0.000110189 0.000044808 0.000073720 16 1 0.000219366 0.000000370 0.000278403 17 1 0.000122920 0.000023186 0.000230321 18 1 0.000086909 0.000041987 0.000090940 19 8 -0.000290813 -0.001365624 -0.000308714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386493 RMS 0.000894161 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716940 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.42389 # 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 2.763042 -1.149390 -0.453567 2 6 0 1.620912 -1.557179 0.135844 3 6 0 0.653455 -0.604861 0.701895 4 6 0 0.971016 0.836844 0.574260 5 6 0 2.218192 1.198448 -0.114059 6 6 0 3.068672 0.267512 -0.590391 7 1 0 3.490074 -1.858145 -0.849272 8 1 0 1.379378 -2.614872 0.237573 9 6 0 -0.486341 -1.054543 1.269214 10 6 0 0.141695 1.805840 1.011041 11 1 0 2.424183 2.264647 -0.217730 12 1 0 3.997178 0.535708 -1.090389 13 16 0 -2.014756 -0.152067 -0.656150 14 8 0 -1.527523 1.184272 -0.657306 15 1 0 -0.775796 1.625305 1.554018 16 1 0 0.326476 2.858995 0.845545 17 1 0 -0.742743 -2.103306 1.326919 18 1 0 -1.167000 -0.436045 1.838909 19 8 0 -3.223575 -0.704405 -0.162111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466163 1.470815 0.000000 4 C 2.865817 2.519111 1.481773 0.000000 5 C 2.434023 2.830667 2.523115 1.469690 0.000000 6 C 1.455933 2.439861 2.874772 2.465910 1.347906 7 H 1.089721 2.134198 3.467456 3.954120 3.391310 8 H 2.130689 1.089680 2.186940 3.492058 3.920289 9 C 3.679056 2.444931 1.350259 2.486804 3.782051 10 C 4.213065 3.776764 2.483737 1.348148 2.438568 11 H 3.438909 3.921302 3.495035 2.185764 1.090853 12 H 2.183619 3.395654 3.961524 3.466901 2.134769 13 S 4.884982 3.977396 3.027979 3.377379 4.476115 14 O 4.888397 4.249386 3.131308 2.807162 3.784931 15 H 4.924703 4.228904 2.782537 2.152428 3.453788 16 H 4.867411 4.656375 3.482219 2.139654 2.693853 17 H 4.046061 2.702551 2.141345 3.485391 4.663168 18 H 4.605381 3.453958 2.152987 2.791182 4.236175 19 O 6.010203 4.927987 3.973384 4.529049 5.765067 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 C 4.224225 4.576640 2.641935 0.000000 10 C 3.673994 5.300678 4.655407 2.939876 0.000000 11 H 2.131382 4.304925 5.010851 4.658237 2.632514 12 H 1.088141 2.458826 4.306103 5.310233 4.570995 13 S 5.101139 5.766381 4.287692 2.618690 3.356070 14 O 4.687210 5.871067 4.866660 3.131745 2.440495 15 H 4.606737 6.008983 4.935272 2.710440 1.081299 16 H 4.036995 5.927239 5.607268 4.019446 1.081974 17 H 4.880957 4.765779 2.439626 1.081192 4.020377 18 H 4.933296 5.562106 3.714244 1.081845 2.724720 19 O 6.381256 6.846634 4.999681 3.108655 4.359204 11 12 13 14 15 11 H 0.000000 12 H 2.495011 0.000000 13 S 5.073155 6.066709 0.000000 14 O 4.120245 5.579473 1.422392 0.000000 15 H 3.713181 5.564296 3.094982 2.376879 0.000000 16 H 2.425732 4.756002 4.099140 2.915574 1.799703 17 H 5.611985 5.939245 3.059071 3.919336 3.735667 18 H 4.941669 6.016131 2.650407 2.997748 2.117397 19 O 6.380873 7.385043 1.417884 2.586293 3.790023 16 17 18 19 16 H 0.000000 17 H 5.098959 0.000000 18 H 3.751604 1.794961 0.000000 19 O 5.129918 3.213824 2.881944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8734806 0.6590155 0.5751706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4182436911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 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) = -0.827193307293E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 -0.000101540 -0.000144605 -0.000465557 2 6 0.000069771 0.000030383 -0.000004058 3 6 0.000549030 0.000161383 0.000629374 4 6 0.000817661 0.000165924 0.000691292 5 6 0.000732281 -0.000053532 0.000379151 6 6 0.000220218 -0.000181045 -0.000245027 7 1 -0.000044970 -0.000016062 -0.000082236 8 1 -0.000014198 0.000007310 -0.000012824 9 6 0.001126043 0.000249078 0.001734919 10 6 0.001518846 0.000354230 0.001579421 11 1 0.000086273 -0.000009513 0.000047560 12 1 0.000003290 -0.000028216 -0.000049751 13 16 -0.003174212 0.000461214 -0.002566623 14 8 -0.002025612 0.000212092 -0.001941453 15 1 0.000104141 0.000039139 0.000077796 16 1 0.000193034 0.000000687 0.000238765 17 1 0.000107683 0.000027296 0.000204034 18 1 0.000083050 0.000044115 0.000089487 19 8 -0.000250789 -0.001319876 -0.000304270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174212 RMS 0.000828645 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006101238 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 2.69324 # 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 2.762116 -1.150623 -0.457255 2 6 0 1.621558 -1.556972 0.135782 3 6 0 0.657584 -0.603658 0.706950 4 6 0 0.977303 0.838374 0.579781 5 6 0 2.224096 1.198046 -0.111035 6 6 0 3.070449 0.266121 -0.592298 7 1 0 3.486082 -1.860019 -0.857315 8 1 0 1.378046 -2.614328 0.236454 9 6 0 -0.477549 -1.052431 1.282522 10 6 0 0.153576 1.808297 1.023111 11 1 0 2.432385 2.263953 -0.213027 12 1 0 3.997839 0.533020 -1.095106 13 16 0 -2.023871 -0.150599 -0.663599 14 8 0 -1.539466 1.185359 -0.668391 15 1 0 -0.767143 1.628121 1.560507 16 1 0 0.343971 2.861651 0.866168 17 1 0 -0.733640 -2.100913 1.344749 18 1 0 -1.160147 -0.431039 1.846298 19 8 0 -3.225167 -0.712304 -0.163851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866550 2.519897 1.482515 0.000000 5 C 2.434251 2.830918 2.523727 1.470062 0.000000 6 C 1.456183 2.439889 2.875149 2.466273 1.347743 7 H 1.089687 2.134135 3.467819 3.954813 3.391357 8 H 2.130567 1.089694 2.187058 3.492795 3.920554 9 C 3.678573 2.444550 1.349521 2.487084 3.782266 10 C 4.213213 3.777215 2.484252 1.347522 2.438390 11 H 3.439142 3.921554 3.495637 2.185883 1.090846 12 H 2.183694 3.395566 3.961912 3.467293 2.134671 13 S 4.893699 3.988238 3.045302 3.395748 4.491034 14 O 4.899489 4.261355 3.149472 2.830628 3.804629 15 H 4.924272 4.228540 2.781950 2.151422 3.453481 16 H 4.867978 4.657244 3.483112 2.139340 2.693952 17 H 4.046057 2.702670 2.141042 3.485959 4.663758 18 H 4.605247 3.454196 2.152221 2.790012 4.235348 19 O 6.010471 4.928893 3.980685 4.540743 5.774659 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491812 0.000000 9 C 4.223958 4.576185 2.641404 0.000000 10 C 3.673690 5.300767 4.655938 2.940982 0.000000 11 H 2.131268 4.304943 5.011117 4.658626 2.632229 12 H 1.088165 2.458674 4.306061 5.309978 4.570725 13 S 5.111833 5.772280 4.295707 2.644202 3.379872 14 O 4.701287 5.879298 4.875268 3.153004 2.472978 15 H 4.606162 6.008570 4.934909 2.710443 1.081195 16 H 4.037026 5.927683 5.608225 4.020980 1.081867 17 H 4.881198 4.765833 2.439494 1.081096 4.021508 18 H 4.932619 5.562279 3.714939 1.081625 2.723624 19 O 6.385583 6.843903 4.996750 3.123634 4.379294 11 12 13 14 15 11 H 0.000000 12 H 2.494962 0.000000 13 S 5.088349 6.075732 0.000000 14 O 4.140812 5.591902 1.421075 0.000000 15 H 3.713044 5.563864 3.112854 2.400106 0.000000 16 H 2.425568 4.756035 4.125592 2.951637 1.799521 17 H 5.612704 5.939477 3.082513 3.937217 3.735421 18 H 4.940657 6.015487 2.669129 3.013351 2.115719 19 O 6.392842 7.388497 1.417171 2.587909 3.806952 16 17 18 19 16 H 0.000000 17 H 5.100718 0.000000 18 H 3.750310 1.794976 0.000000 19 O 5.154885 3.226735 2.895534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8610780 0.6555021 0.5732940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0298707275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 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) = -0.866927441433E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 -0.000113581 -0.000138771 -0.000454941 2 6 0.000062762 0.000035446 0.000007754 3 6 0.000533940 0.000163415 0.000605590 4 6 0.000793435 0.000153627 0.000662171 5 6 0.000718335 -0.000058629 0.000382906 6 6 0.000213088 -0.000177467 -0.000223972 7 1 -0.000046928 -0.000014832 -0.000080468 8 1 -0.000014366 0.000007934 -0.000010160 9 6 0.001012120 0.000278253 0.001544285 10 6 0.001384757 0.000313374 0.001402602 11 1 0.000085675 -0.000010474 0.000049944 12 1 0.000003886 -0.000027449 -0.000045322 13 16 -0.002951883 0.000409428 -0.002351359 14 8 -0.001909778 0.000216135 -0.001739931 15 1 0.000098100 0.000035021 0.000078741 16 1 0.000170379 0.000001815 0.000203774 17 1 0.000093371 0.000029581 0.000178838 18 1 0.000078442 0.000044681 0.000086487 19 8 -0.000211755 -0.001261087 -0.000296939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951883 RMS 0.000764325 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005659681 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 2.96259 # 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 2.761043 -1.151892 -0.461151 2 6 0 1.622167 -1.556712 0.135816 3 6 0 0.661945 -0.602314 0.712203 4 6 0 0.983937 0.839900 0.585504 5 6 0 2.230339 1.197586 -0.107724 6 6 0 3.072337 0.264615 -0.594193 7 1 0 3.481673 -1.862000 -0.865856 8 1 0 1.376585 -2.613697 0.235476 9 6 0 -0.468984 -1.049935 1.295401 10 6 0 0.165353 1.810707 1.034776 11 1 0 2.441198 2.263167 -0.207737 12 1 0 3.998625 0.530168 -1.099784 13 16 0 -2.033061 -0.149185 -0.671021 14 8 0 -1.551721 1.186595 -0.679189 15 1 0 -0.758028 1.630983 1.567569 16 1 0 0.360831 2.864129 0.885405 17 1 0 -0.725060 -2.098078 1.361730 18 1 0 -1.153008 -0.425774 1.853995 19 8 0 -3.226666 -0.720501 -0.165682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471436 0.000000 4 C 2.867199 2.520576 1.483143 0.000000 5 C 2.434463 2.831138 2.524239 1.470382 0.000000 6 C 1.456399 2.439905 2.875452 2.466587 1.347609 7 H 1.089655 2.134083 3.468133 3.955427 3.391412 8 H 2.130466 1.089706 2.187153 3.493426 3.920786 9 C 3.678171 2.444253 1.348883 2.487249 3.782388 10 C 4.213360 3.777559 2.484619 1.346994 2.438317 11 H 3.439353 3.921775 3.496143 2.185985 1.090838 12 H 2.183755 3.395486 3.962227 3.467632 2.134588 13 S 4.902336 3.999101 3.062955 3.414589 4.506404 14 O 4.910804 4.273585 3.168041 2.854682 3.825006 15 H 4.923816 4.228078 2.781293 2.150513 3.453227 16 H 4.868537 4.657970 3.483805 2.139089 2.694202 17 H 4.046118 2.702853 2.140789 3.486389 4.664234 18 H 4.605100 3.454383 2.151491 2.788823 4.234463 19 O 6.010496 4.929638 3.988226 4.552836 5.784576 6 7 8 9 10 6 C 0.000000 7 H 2.182625 0.000000 8 H 3.442180 2.491862 0.000000 9 C 4.223691 4.575826 2.641007 0.000000 10 C 3.673486 5.300865 4.656320 2.941698 0.000000 11 H 2.131173 4.304964 5.011351 4.658887 2.632115 12 H 1.088187 2.458542 4.306030 5.309724 4.570569 13 S 5.122716 5.777888 4.303631 2.669177 3.403520 14 O 4.715844 5.887600 4.884036 3.173861 2.505102 15 H 4.605635 6.008125 4.934405 2.710155 1.081112 16 H 4.037195 5.928142 5.608987 4.022012 1.081767 17 H 4.881411 4.765971 2.439512 1.081008 4.022230 18 H 4.931917 5.562429 3.715569 1.081431 2.722324 19 O 6.389954 6.840693 4.993500 3.138168 4.399308 11 12 13 14 15 11 H 0.000000 12 H 2.494918 0.000000 13 S 5.104220 6.084947 0.000000 14 O 4.162292 5.604831 1.419881 0.000000 15 H 3.713007 5.563481 3.131452 2.423913 0.000000 16 H 2.425704 4.756248 4.151293 2.986625 1.799401 17 H 5.613276 5.939690 3.105017 3.954465 3.734883 18 H 4.939581 6.014812 2.688253 3.029146 2.113834 19 O 6.405367 7.391992 1.416497 2.589623 3.824632 16 17 18 19 16 H 0.000000 17 H 5.101915 0.000000 18 H 3.748778 1.795011 0.000000 19 O 5.179236 3.238632 2.909642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8489660 0.6519765 0.5713859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445111267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 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) = -0.903429965899E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 -0.000121161 -0.000132233 -0.000436432 2 6 0.000054922 0.000039161 0.000015345 3 6 0.000512179 0.000162925 0.000574573 4 6 0.000762671 0.000142687 0.000628158 5 6 0.000698263 -0.000062619 0.000379203 6 6 0.000205258 -0.000172356 -0.000201530 7 1 -0.000047834 -0.000013439 -0.000077138 8 1 -0.000014475 0.000008386 -0.000008096 9 6 0.000906239 0.000293678 0.001368877 10 6 0.001265513 0.000282937 0.001244353 11 1 0.000084102 -0.000011405 0.000050862 12 1 0.000004431 -0.000026552 -0.000040828 13 16 -0.002729963 0.000356365 -0.002145744 14 8 -0.001802805 0.000217205 -0.001553931 15 1 0.000092315 0.000032149 0.000077549 16 1 0.000151345 0.000003188 0.000173846 17 1 0.000080446 0.000030495 0.000155668 18 1 0.000073487 0.000044086 0.000082548 19 8 -0.000174934 -0.001194661 -0.000287282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729963 RMS 0.000703049 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005380978 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 3.23194 # 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 2.759839 -1.153197 -0.465198 2 6 0 1.622727 -1.556400 0.135920 3 6 0 0.666490 -0.600840 0.717599 4 6 0 0.990878 0.841431 0.591393 5 6 0 2.236897 1.197069 -0.104162 6 6 0 3.074336 0.262999 -0.596052 7 1 0 3.476905 -1.864077 -0.874768 8 1 0 1.374981 -2.612983 0.234602 9 6 0 -0.460651 -1.047113 1.307838 10 6 0 0.177081 1.813124 1.046065 11 1 0 2.450574 2.262286 -0.201941 12 1 0 3.999548 0.527154 -1.104382 13 16 0 -2.042293 -0.147842 -0.678403 14 8 0 -1.564329 1.187973 -0.689693 15 1 0 -0.748491 1.633958 1.575100 16 1 0 0.377211 2.866503 0.903385 17 1 0 -0.717001 -2.094867 1.377826 18 1 0 -1.145640 -0.420307 1.861943 19 8 0 -3.228062 -0.728956 -0.167592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471678 0.000000 4 C 2.867777 2.521166 1.483678 0.000000 5 C 2.434660 2.831331 2.524667 1.470658 0.000000 6 C 1.456586 2.439911 2.875694 2.466861 1.347497 7 H 1.089624 2.134041 3.468405 3.955974 3.391471 8 H 2.130382 1.089718 2.187228 3.493968 3.920990 9 C 3.677835 2.444019 1.348329 2.487334 3.782441 10 C 4.213504 3.777823 2.484880 1.346544 2.438316 11 H 3.439545 3.921969 3.496569 2.186074 1.090828 12 H 2.183807 3.395413 3.962482 3.467926 2.134518 13 S 4.910872 4.009929 3.080833 3.433827 4.522168 14 O 4.922388 4.286087 3.186985 2.879298 3.846069 15 H 4.923356 4.227564 2.780612 2.149695 3.453018 16 H 4.869079 4.658582 3.484346 2.138889 2.694548 17 H 4.046220 2.703073 2.140576 3.486714 4.664616 18 H 4.604942 3.454522 2.150798 2.787650 4.233560 19 O 6.010284 4.930206 3.995937 4.565263 5.794771 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442248 2.491916 0.000000 9 C 4.223426 4.575538 2.640707 0.000000 10 C 3.673353 5.300967 4.656593 2.942139 0.000000 11 H 2.131091 4.304988 5.011558 4.659054 2.632117 12 H 1.088207 2.458427 4.306007 5.309473 4.570492 13 S 5.133757 5.783215 4.311411 2.693591 3.427068 14 O 4.730915 5.896042 4.892968 3.194345 2.536962 15 H 4.605153 6.007668 4.933820 2.709691 1.081046 16 H 4.037453 5.928602 5.609598 4.022684 1.081674 17 H 4.881594 4.766161 2.439630 1.080927 4.022666 18 H 4.931212 5.562552 3.716127 1.081262 2.720930 19 O 6.394355 6.837045 4.989922 3.152249 4.419290 11 12 13 14 15 11 H 0.000000 12 H 2.494875 0.000000 13 S 5.120701 6.094335 0.000000 14 O 4.184674 5.618307 1.418794 0.000000 15 H 3.713043 5.563139 3.150716 2.448220 0.000000 16 H 2.426037 4.756575 4.176401 3.020752 1.799326 17 H 5.613731 5.939881 3.126561 3.971100 3.734173 18 H 4.938490 6.014128 2.707689 3.045113 2.111874 19 O 6.418381 7.395521 1.415864 2.591373 3.842995 16 17 18 19 16 H 0.000000 17 H 5.102705 0.000000 18 H 3.747137 1.795064 0.000000 19 O 5.203106 3.249531 2.924168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371395 0.6484474 0.5694467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2622044543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 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) = -0.936926988840E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000124477 -0.000125299 -0.000411803 2 6 0.000046303 0.000041868 0.000018950 3 6 0.000485571 0.000160612 0.000538359 4 6 0.000727455 0.000133071 0.000590852 5 6 0.000673457 -0.000065613 0.000369100 6 6 0.000197510 -0.000166321 -0.000178379 7 1 -0.000047766 -0.000012012 -0.000072616 8 1 -0.000014598 0.000008720 -0.000006660 9 6 0.000809970 0.000299132 0.001210889 10 6 0.001160726 0.000259923 0.001105663 11 1 0.000081714 -0.000012262 0.000050482 12 1 0.000004975 -0.000025583 -0.000036371 13 16 -0.002515675 0.000304874 -0.001953949 14 8 -0.001704269 0.000215977 -0.001385607 15 1 0.000086925 0.000030152 0.000075071 16 1 0.000135524 0.000004456 0.000148796 17 1 0.000069083 0.000030479 0.000134975 18 1 0.000068502 0.000042710 0.000078103 19 8 -0.000140929 -0.001124885 -0.000275856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515675 RMS 0.000645859 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005246331 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 3.50130 # 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 2.758530 -1.154533 -0.469336 2 6 0 1.623222 -1.556038 0.136066 3 6 0 0.671170 -0.599243 0.723080 4 6 0 0.998086 0.842973 0.597403 5 6 0 2.243738 1.196494 -0.100396 6 6 0 3.076453 0.261281 -0.597845 7 1 0 3.471843 -1.866240 -0.883914 8 1 0 1.373216 -2.612189 0.233784 9 6 0 -0.452550 -1.044015 1.319833 10 6 0 0.188808 1.815582 1.057019 11 1 0 2.460453 2.261306 -0.195740 12 1 0 4.000625 0.523984 -1.108853 13 16 0 -2.051539 -0.146582 -0.685733 14 8 0 -1.577318 1.189488 -0.699901 15 1 0 -0.738557 1.637100 1.583028 16 1 0 0.393256 2.868831 0.920260 17 1 0 -0.709448 -2.091340 1.393040 18 1 0 -1.138087 -0.414683 1.870097 19 8 0 -3.229342 -0.737635 -0.169571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467240 1.471885 0.000000 4 C 2.868297 2.521682 1.484135 0.000000 5 C 2.434842 2.831499 2.525025 1.470900 0.000000 6 C 1.456749 2.439908 2.875887 2.467102 1.347403 7 H 1.089595 2.134007 3.468642 3.956464 3.391531 8 H 2.130312 1.089728 2.187289 3.494437 3.921167 9 C 3.677550 2.443829 1.347844 2.487364 3.782446 10 C 4.213646 3.778031 2.485069 1.346160 2.438363 11 H 3.439719 3.922138 3.496928 2.186152 1.090817 12 H 2.183850 3.395344 3.962686 3.468184 2.134457 13 S 4.919305 4.020671 3.098839 3.453386 4.538268 14 O 4.934285 4.298861 3.206264 2.904441 3.867806 15 H 4.922909 4.227035 2.779941 2.148959 3.452844 16 H 4.869595 4.659103 3.484774 2.138727 2.694946 17 H 4.046346 2.703309 2.140398 3.486962 4.664923 18 H 4.604775 3.454618 2.150145 2.786519 4.232668 19 O 6.009848 4.930576 4.003745 4.577961 5.805192 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 C 4.223168 4.575305 2.640472 0.000000 10 C 3.673271 5.301071 4.656790 2.942398 0.000000 11 H 2.131020 4.305012 5.011739 4.659153 2.632194 12 H 1.088226 2.458328 4.305988 5.309228 4.570468 13 S 5.144937 5.788286 4.318991 2.717434 3.450569 14 O 4.746532 5.904690 4.902057 3.214493 2.568650 15 H 4.604714 6.007218 4.933204 2.709142 1.080994 16 H 4.037760 5.929050 5.610093 4.023109 1.081589 17 H 4.881750 4.766380 2.439804 1.080853 4.022911 18 H 4.930519 5.562648 3.716611 1.081116 2.719528 19 O 6.398774 6.833003 4.985999 3.165875 4.439278 11 12 13 14 15 11 H 0.000000 12 H 2.494833 0.000000 13 S 5.137713 6.103882 0.000000 14 O 4.207917 5.632369 1.417804 0.000000 15 H 3.713128 5.562832 3.170602 2.472982 0.000000 16 H 2.426489 4.756965 4.201065 3.054222 1.799284 17 H 5.614091 5.940048 3.147156 3.987158 3.733390 18 H 4.937418 6.013452 2.727369 3.061238 2.109940 19 O 6.431805 7.399078 1.415270 2.593114 3.861992 16 17 18 19 16 H 0.000000 17 H 5.103211 0.000000 18 H 3.745486 1.795130 0.000000 19 O 5.226619 3.259469 2.939029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255941 0.6449217 0.5674774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8829870322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967667156090E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.000124026 -0.000118218 -0.000382932 2 6 0.000037107 0.000043768 0.000019214 3 6 0.000455891 0.000157017 0.000499031 4 6 0.000689588 0.000124621 0.000551727 5 6 0.000645136 -0.000067662 0.000353818 6 6 0.000190298 -0.000159844 -0.000155173 7 1 -0.000046857 -0.000010646 -0.000067297 8 1 -0.000014772 0.000008975 -0.000005808 9 6 0.000723785 0.000297797 0.001070688 10 6 0.001069035 0.000241763 0.000985905 11 1 0.000078673 -0.000012996 0.000049020 12 1 0.000005546 -0.000024589 -0.000032029 13 16 -0.002313655 0.000257095 -0.001777952 14 8 -0.001613253 0.000212874 -0.001235437 15 1 0.000081994 0.000028686 0.000071957 16 1 0.000122394 0.000005445 0.000128128 17 1 0.000059259 0.000029894 0.000116875 18 1 0.000063691 0.000040879 0.000073498 19 8 -0.000109835 -0.001054857 -0.000263234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313655 RMS 0.000593238 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005232614 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 3.77066 # 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 2.757139 -1.155899 -0.473505 2 6 0 1.623636 -1.555627 0.136223 3 6 0 0.675940 -0.597533 0.728588 4 6 0 1.005521 0.844532 0.603492 5 6 0 2.250828 1.195861 -0.096476 6 6 0 3.078692 0.259464 -0.599546 7 1 0 3.466556 -1.868480 -0.893161 8 1 0 1.371268 -2.611316 0.232969 9 6 0 -0.444677 -1.040682 1.331395 10 6 0 0.200576 1.818105 1.067685 11 1 0 2.470768 2.260228 -0.189242 12 1 0 4.001873 0.520660 -1.113151 13 16 0 -2.060780 -0.145411 -0.693006 14 8 0 -1.590703 1.191134 -0.709819 15 1 0 -0.728242 1.640435 1.591315 16 1 0 0.409087 2.871147 0.936191 17 1 0 -0.702377 -2.087541 1.407400 18 1 0 -1.130382 -0.408935 1.878423 19 8 0 -3.230498 -0.746509 -0.171606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467426 1.472063 0.000000 4 C 2.868765 2.522135 1.484528 0.000000 5 C 2.435011 2.831643 2.525325 1.471114 0.000000 6 C 1.456893 2.439897 2.876039 2.467315 1.347323 7 H 1.089567 2.133978 3.468850 3.956905 3.391591 8 H 2.130253 1.089738 2.187337 3.494845 3.921321 9 C 3.677304 2.443670 1.347419 2.487358 3.782418 10 C 4.213784 3.778199 2.485209 1.345829 2.438440 11 H 3.439875 3.922284 3.497230 2.186223 1.090805 12 H 2.183887 3.395278 3.962851 3.468411 2.134404 13 S 4.927637 4.031284 3.116886 3.473196 4.554648 14 O 4.946528 4.311898 3.225836 2.930068 3.890190 15 H 4.922484 4.226516 2.779303 2.148300 3.452701 16 H 4.870081 4.659550 3.485118 2.138596 2.695365 17 H 4.046481 2.703546 2.140249 3.487153 4.665168 18 H 4.604600 3.454675 2.149532 2.785447 4.231806 19 O 6.009205 4.930725 4.011584 4.590865 5.815787 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 C 4.222919 4.575111 2.640282 0.000000 10 C 3.673223 5.301174 4.656934 2.942543 0.000000 11 H 2.130957 4.305036 5.011896 4.659202 2.632320 12 H 1.088244 2.458241 4.305971 5.308992 4.570477 13 S 5.156242 5.793140 4.326323 2.740711 3.474069 14 O 4.762712 5.913605 4.911288 3.234337 2.600249 15 H 4.604313 6.006783 4.932589 2.708570 1.080953 16 H 4.038090 5.929478 5.610500 4.023370 1.081511 17 H 4.881879 4.766610 2.440006 1.080787 4.023034 18 H 4.929847 5.562715 3.717022 1.080988 2.718171 19 O 6.403202 6.828616 4.981710 3.179049 4.459300 11 12 13 14 15 11 H 0.000000 12 H 2.494792 0.000000 13 S 5.155173 6.113586 0.000000 14 O 4.231964 5.647046 1.416900 0.000000 15 H 3.713246 5.562555 3.191085 2.498185 0.000000 16 H 2.427004 4.757384 4.225417 3.087225 1.799266 17 H 5.614375 5.940189 3.166833 4.002680 3.732600 18 H 4.936391 6.012795 2.747241 3.077517 2.108095 19 O 6.445558 7.402663 1.414715 2.594814 3.881581 16 17 18 19 16 H 0.000000 17 H 5.103526 0.000000 18 H 3.743889 1.795208 0.000000 19 O 5.249879 3.268490 2.954160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143256 0.6414055 0.5654796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5069132685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 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) = -0.995901299694E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-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 -0.000120505 -0.000111180 -0.000351641 2 6 0.000027632 0.000045000 0.000017008 3 6 0.000424740 0.000152509 0.000458518 4 6 0.000650544 0.000117146 0.000512155 5 6 0.000614357 -0.000068812 0.000334677 6 6 0.000183764 -0.000153282 -0.000132566 7 1 -0.000045268 -0.000009402 -0.000061553 8 1 -0.000014988 0.000009177 -0.000005430 9 6 0.000647420 0.000292092 0.000947565 10 6 0.000988710 0.000226523 0.000883457 11 1 0.000075140 -0.000013561 0.000046720 12 1 0.000006142 -0.000023598 -0.000027887 13 16 -0.002126443 0.000214388 -0.001618305 14 8 -0.001528732 0.000208251 -0.001102811 15 1 0.000077531 0.000027488 0.000068636 16 1 0.000111426 0.000006097 0.000111203 17 1 0.000050862 0.000028993 0.000101266 18 1 0.000059189 0.000038819 0.000068917 19 8 -0.000081523 -0.000986649 -0.000249928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126443 RMS 0.000545293 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005310459 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 4.04003 # 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 2.755694 -1.157292 -0.477649 2 6 0 1.623957 -1.555167 0.136365 3 6 0 0.680761 -0.595717 0.734075 4 6 0 1.013146 0.846109 0.609618 5 6 0 2.258130 1.195173 -0.092454 6 6 0 3.081060 0.257555 -0.601131 7 1 0 3.461111 -1.870791 -0.902389 8 1 0 1.369118 -2.610364 0.232108 9 6 0 -0.437024 -1.037144 1.342541 10 6 0 0.212418 1.820704 1.078112 11 1 0 2.481445 2.259054 -0.182558 12 1 0 4.003309 0.517188 -1.117233 13 16 0 -2.069998 -0.144331 -0.700218 14 8 0 -1.604491 1.192905 -0.719458 15 1 0 -0.717555 1.643974 1.599942 16 1 0 0.424805 2.873475 0.951330 17 1 0 -0.695760 -2.083508 1.420952 18 1 0 -1.122549 -0.403084 1.886895 19 8 0 -3.231517 -0.755552 -0.173686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472217 0.000000 4 C 2.869188 2.522536 1.484867 0.000000 5 C 2.435167 2.831767 2.525575 1.471304 0.000000 6 C 1.457019 2.439879 2.876158 2.467504 1.347254 7 H 1.089540 2.133954 3.469031 3.957303 3.391651 8 H 2.130203 1.089747 2.187375 3.495201 3.921453 9 C 3.677088 2.443533 1.347045 2.487329 3.782367 10 C 4.213918 3.778338 2.485316 1.345543 2.438534 11 H 3.440016 3.922407 3.497484 2.186289 1.090794 12 H 2.183917 3.395214 3.962982 3.468613 2.134358 13 S 4.935882 4.041737 3.134903 3.493195 4.571251 14 O 4.959144 4.325183 3.245659 2.956134 3.913180 15 H 4.922087 4.226020 2.778710 2.147709 3.452582 16 H 4.870536 4.659937 3.485399 2.138487 2.695787 17 H 4.046616 2.703775 2.140124 3.487302 4.665363 18 H 4.604419 3.454700 2.148960 2.784441 4.230986 19 O 6.008368 4.930634 4.019390 4.603916 5.826505 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442382 2.492084 0.000000 9 C 4.222679 4.574946 2.640120 0.000000 10 C 3.673200 5.301276 4.657042 2.942616 0.000000 11 H 2.130901 4.305058 5.012030 4.659217 2.632474 12 H 1.088262 2.458167 4.305957 5.308765 4.570508 13 S 5.167662 5.797819 4.333367 2.763437 3.497605 14 O 4.779463 5.922839 4.920638 3.253911 2.631833 15 H 4.603950 6.006370 4.931995 2.708015 1.080921 16 H 4.038424 5.929882 5.610838 4.023522 1.081439 17 H 4.881984 4.766837 2.440215 1.080728 4.023083 18 H 4.929203 5.562752 3.717366 1.080878 2.716892 19 O 6.407631 6.823931 4.977032 3.191775 4.479373 11 12 13 14 15 11 H 0.000000 12 H 2.494751 0.000000 13 S 5.172993 6.123443 0.000000 14 O 4.256736 5.662352 1.416074 0.000000 15 H 3.713385 5.562305 3.212145 2.523833 0.000000 16 H 2.427547 4.757808 4.249565 3.119918 1.799265 17 H 5.614599 5.940307 3.185640 4.017715 3.731841 18 H 4.935421 6.012163 2.767267 3.093950 2.106374 19 O 6.459556 7.406271 1.414198 2.596453 3.901729 16 17 18 19 16 H 0.000000 17 H 5.103714 0.000000 18 H 3.742383 1.795293 0.000000 19 O 5.272968 3.276645 2.969508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033293 0.6379036 0.5634553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1340624944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 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) = -0.102187029765E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-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 -0.000114730 -0.000104349 -0.000319538 2 6 0.000018304 0.000045652 0.000013306 3 6 0.000393390 0.000147364 0.000418458 4 6 0.000611449 0.000110449 0.000473277 5 6 0.000582069 -0.000069138 0.000313026 6 6 0.000177803 -0.000146830 -0.000111244 7 1 -0.000043174 -0.000008308 -0.000055697 8 1 -0.000015214 0.000009343 -0.000005384 9 6 0.000580220 0.000283686 0.000840192 10 6 0.000917966 0.000212908 0.000796188 11 1 0.000071279 -0.000013930 0.000043839 12 1 0.000006742 -0.000022630 -0.000024010 13 16 -0.001955089 0.000177413 -0.001474694 14 8 -0.001449740 0.000202410 -0.000986443 15 1 0.000073494 0.000026386 0.000065341 16 1 0.000102163 0.000006430 0.000097366 17 1 0.000043728 0.000027944 0.000087925 18 1 0.000055056 0.000036666 0.000064471 19 8 -0.000055715 -0.000921465 -0.000236377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955089 RMS 0.000501889 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005450674 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 4.30939 # 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 2.754220 -1.158711 -0.481723 2 6 0 1.624175 -1.554662 0.136470 3 6 0 0.685599 -0.593805 0.739499 4 6 0 1.020926 0.847703 0.615747 5 6 0 2.265605 1.194430 -0.088378 6 6 0 3.083558 0.255558 -0.602582 7 1 0 3.455569 -1.873167 -0.911494 8 1 0 1.366752 -2.609336 0.231158 9 6 0 -0.429583 -1.033427 1.353290 10 6 0 0.224356 1.823379 1.088349 11 1 0 2.492409 2.257785 -0.175790 12 1 0 4.004942 0.513574 -1.121069 13 16 0 -2.079183 -0.143337 -0.707369 14 8 0 -1.618674 1.194795 -0.728832 15 1 0 -0.706502 1.647712 1.608906 16 1 0 0.440481 2.875824 0.965817 17 1 0 -0.689569 -2.079271 1.433752 18 1 0 -1.114607 -0.397147 1.895493 19 8 0 -3.232389 -0.764745 -0.175799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467731 1.472351 0.000000 4 C 2.869573 2.522890 1.485161 0.000000 5 C 2.435311 2.831872 2.525784 1.471475 0.000000 6 C 1.457131 2.439855 2.876249 2.467674 1.347195 7 H 1.089514 2.133934 3.469190 3.957662 3.391708 8 H 2.130160 1.089757 2.187406 3.495515 3.921566 9 C 3.676896 2.443412 1.346713 2.487287 3.782300 10 C 4.214048 3.778456 2.485401 1.345295 2.438639 11 H 3.440143 3.922511 3.497696 2.186350 1.090781 12 H 2.183943 3.395152 3.963085 3.468794 2.134317 13 S 4.944055 4.052007 3.152835 3.513328 4.588023 14 O 4.972148 4.338702 3.265694 2.982591 3.936726 15 H 4.921721 4.225557 2.778167 2.147181 3.452486 16 H 4.870958 4.660275 3.485632 2.138397 2.696199 17 H 4.046746 2.703991 2.140020 3.487421 4.665518 18 H 4.604232 3.454697 2.148426 2.783505 4.230212 19 O 6.007352 4.930284 4.027111 4.617057 5.837290 6 7 8 9 10 6 C 0.000000 7 H 2.182955 0.000000 8 H 3.442408 2.492139 0.000000 9 C 4.222449 4.574802 2.639978 0.000000 10 C 3.673193 5.301373 4.657124 2.942646 0.000000 11 H 2.130849 4.305078 5.012143 4.659206 2.632646 12 H 1.088278 2.458102 4.305942 5.308548 4.570553 13 S 5.179189 5.802366 4.340098 2.785634 3.521202 14 O 4.796780 5.932427 4.930087 3.273247 2.663461 15 H 4.603621 6.005984 4.931433 2.707495 1.080895 16 H 4.038753 5.930259 5.611122 4.023604 1.081372 17 H 4.882067 4.767056 2.440421 1.080675 4.023088 18 H 4.928589 5.562761 3.717651 1.080784 2.715702 19 O 6.412048 6.818990 4.971944 3.204064 4.499504 11 12 13 14 15 11 H 0.000000 12 H 2.494711 0.000000 13 S 5.191090 6.133454 0.000000 14 O 4.282150 5.678290 1.415319 0.000000 15 H 3.713538 5.562081 3.233766 2.549944 0.000000 16 H 2.428096 4.758225 4.273593 3.152431 1.799276 17 H 5.614772 5.940404 3.203633 4.032309 3.731136 18 H 4.934515 6.011559 2.787421 3.110538 2.104788 19 O 6.473716 7.409899 1.413718 2.598022 3.922401 16 17 18 19 16 H 0.000000 17 H 5.103817 0.000000 18 H 3.740981 1.795384 0.000000 19 O 5.295942 3.283986 2.985026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7925991 0.6344199 0.5614073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7645377141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104579821473E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107474 -0.000097806 -0.000287935 2 6 0.000009503 0.000045805 0.000008999 3 6 0.000362870 0.000141758 0.000380159 4 6 0.000573143 0.000104345 0.000436038 5 6 0.000549076 -0.000068752 0.000290073 6 6 0.000172157 -0.000140603 -0.000091751 7 1 -0.000040753 -0.000007368 -0.000049981 8 1 -0.000015398 0.000009479 -0.000005522 9 6 0.000521307 0.000273634 0.000746951 10 6 0.000855138 0.000200128 0.000721787 11 1 0.000067226 -0.000014098 0.000040605 12 1 0.000007290 -0.000021688 -0.000020485 13 16 -0.001799497 0.000146286 -0.001346309 14 8 -0.001375495 0.000195623 -0.000884675 15 1 0.000069837 0.000025287 0.000062173 16 1 0.000094216 0.000006489 0.000086010 17 1 0.000037694 0.000026839 0.000076587 18 1 0.000051300 0.000034504 0.000060222 19 8 -0.000032140 -0.000859863 -0.000222946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799497 RMS 0.000462740 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005634697 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 4.57876 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752737 -1.160154 -0.485689 2 6 0 1.624285 -1.554113 0.136524 3 6 0 0.690430 -0.591805 0.744832 4 6 0 1.028831 0.849314 0.621851 5 6 0 2.273217 1.193636 -0.084292 6 6 0 3.086185 0.253479 -0.603890 7 1 0 3.449981 -1.875601 -0.920398 8 1 0 1.364163 -2.608234 0.230096 9 6 0 -0.422341 -1.029554 1.363669 10 6 0 0.236402 1.826124 1.098438 11 1 0 2.503590 2.256427 -0.169030 12 1 0 4.006776 0.509824 -1.124642 13 16 0 -2.088329 -0.142424 -0.714462 14 8 0 -1.633241 1.196796 -0.737957 15 1 0 -0.695092 1.651632 1.618210 16 1 0 0.456167 2.878196 0.979770 17 1 0 -0.683773 -2.074855 1.445860 18 1 0 -1.106569 -0.391136 1.904199 19 8 0 -3.233100 -0.774067 -0.177934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467856 1.472468 0.000000 4 C 2.869923 2.523206 1.485417 0.000000 5 C 2.435444 2.831960 2.525958 1.471629 0.000000 6 C 1.457230 2.439827 2.876317 2.467826 1.347143 7 H 1.089489 2.133917 3.469329 3.957987 3.391764 8 H 2.130123 1.089766 2.187432 3.495791 3.921663 9 C 3.676724 2.443302 1.346419 2.487235 3.782222 10 C 4.214173 3.778558 2.485469 1.345079 2.438751 11 H 3.440258 3.922596 3.497874 2.186407 1.090769 12 H 2.183966 3.395091 3.963165 3.468955 2.134281 13 S 4.952174 4.062087 3.170644 3.533548 4.604917 14 O 4.985544 4.352435 3.285909 3.009393 3.960770 15 H 4.921388 4.225128 2.777674 2.146709 3.452410 16 H 4.871352 4.660571 3.485825 2.138320 2.696598 17 H 4.046870 2.704194 2.139933 3.487516 4.665639 18 H 4.604041 3.454671 2.147930 2.782636 4.229486 19 O 6.006165 4.929660 4.034701 4.630235 5.848090 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 C 4.222229 4.574673 2.639851 0.000000 10 C 3.673200 5.301467 4.657187 2.942650 0.000000 11 H 2.130803 4.305098 5.012238 4.659176 2.632827 12 H 1.088294 2.458046 4.305928 5.308339 4.570608 13 S 5.190815 5.806823 4.346506 2.807338 3.544878 14 O 4.814644 5.942395 4.939616 3.292377 2.695174 15 H 4.603327 6.005626 4.930908 2.707018 1.080876 16 H 4.039073 5.930611 5.611362 4.023638 1.081311 17 H 4.882131 4.767263 2.440618 1.080627 4.023066 18 H 4.928004 5.562745 3.717884 1.080702 2.714602 19 O 6.416437 6.813825 4.966436 3.215926 4.519686 11 12 13 14 15 11 H 0.000000 12 H 2.494671 0.000000 13 S 5.209386 6.143614 0.000000 14 O 4.308116 5.694844 1.414626 0.000000 15 H 3.713701 5.561882 3.255934 2.576533 0.000000 16 H 2.428637 4.758630 4.297561 3.184858 1.799295 17 H 5.614905 5.940480 3.220879 4.046510 3.730488 18 H 4.933672 6.010982 2.807685 3.127283 2.103332 19 O 6.487958 7.413532 1.413271 2.599515 3.943557 16 17 18 19 16 H 0.000000 17 H 5.103863 0.000000 18 H 3.739685 1.795478 0.000000 19 O 5.318834 3.290567 3.000675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821266 0.6309580 0.5593385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3984548632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106788876854E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 -0.000099473 -0.000091610 -0.000257811 2 6 0.000001606 0.000045529 0.000004847 3 6 0.000333880 0.000135805 0.000344522 4 6 0.000536201 0.000098670 0.000401106 5 6 0.000516055 -0.000067787 0.000266830 6 6 0.000166506 -0.000134608 -0.000074523 7 1 -0.000038160 -0.000006569 -0.000044576 8 1 -0.000015490 0.000009590 -0.000005712 9 6 0.000469775 0.000262575 0.000666205 10 6 0.000798757 0.000187765 0.000657998 11 1 0.000063107 -0.000014079 0.000037226 12 1 0.000007738 -0.000020770 -0.000017359 13 16 -0.001658921 0.000120742 -0.001232076 14 8 -0.001305334 0.000188146 -0.000795686 15 1 0.000066486 0.000024143 0.000059141 16 1 0.000087284 0.000006329 0.000076613 17 1 0.000032602 0.000025720 0.000066977 18 1 0.000047903 0.000032374 0.000056203 19 8 -0.000010522 -0.000801965 -0.000209925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658921 RMS 0.000427479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005850792 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 4.84812 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751261 -1.161619 -0.489521 2 6 0 1.624288 -1.553524 0.136525 3 6 0 0.695236 -0.589728 0.750058 4 6 0 1.036835 0.850937 0.627910 5 6 0 2.280930 1.192794 -0.080231 6 6 0 3.088932 0.251324 -0.605054 7 1 0 3.444390 -1.878087 -0.929043 8 1 0 1.361357 -2.607062 0.228912 9 6 0 -0.415286 -1.025547 1.373706 10 6 0 0.248561 1.828929 1.108415 11 1 0 2.514922 2.254987 -0.162352 12 1 0 4.008804 0.505949 -1.127951 13 16 0 -2.097433 -0.141580 -0.721502 14 8 0 -1.648172 1.198902 -0.746845 15 1 0 -0.683340 1.655711 1.627852 16 1 0 0.471892 2.880585 0.993285 17 1 0 -0.678338 -2.070283 1.457340 18 1 0 -1.098447 -0.385064 1.913002 19 8 0 -3.233639 -0.783502 -0.180082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467966 1.472571 0.000000 4 C 2.870242 2.523488 1.485639 0.000000 5 C 2.435567 2.832035 2.526102 1.471769 0.000000 6 C 1.457318 2.439795 2.876366 2.467963 1.347098 7 H 1.089465 2.133904 3.469452 3.958282 3.391818 8 H 2.130091 1.089776 2.187452 3.496036 3.921746 9 C 3.676568 2.443203 1.346155 2.487179 3.782136 10 C 4.214295 3.778648 2.485526 1.344890 2.438866 11 H 3.440362 3.922666 3.498021 2.186462 1.090757 12 H 2.183984 3.395032 3.963225 3.469102 2.134249 13 S 4.960254 4.071977 3.188310 3.553820 4.621888 14 O 4.999329 4.366370 3.306278 3.036494 3.985255 15 H 4.921087 4.224736 2.777227 2.146286 3.452352 16 H 4.871719 4.660834 3.485988 2.138254 2.696978 17 H 4.046985 2.704382 2.139859 3.487592 4.665733 18 H 4.603847 3.454628 2.147470 2.781832 4.228807 19 O 6.004811 4.928756 4.042124 4.643403 5.858856 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 C 4.222018 4.574557 2.639735 0.000000 10 C 3.673217 5.301559 4.657237 2.942636 0.000000 11 H 2.130760 4.305116 5.012317 4.659131 2.633015 12 H 1.088310 2.457998 4.305913 5.308139 4.570671 13 S 5.202530 5.811224 4.352598 2.828588 3.568639 14 O 4.833029 5.952751 4.949215 3.311332 2.726998 15 H 4.603066 6.005297 4.930421 2.706582 1.080860 16 H 4.039381 5.930940 5.611566 4.023639 1.081255 17 H 4.882178 4.767457 2.440803 1.080586 4.023027 18 H 4.927448 5.562707 3.718073 1.080633 2.713588 19 O 6.420777 6.808460 4.960508 3.227376 4.539905 11 12 13 14 15 11 H 0.000000 12 H 2.494633 0.000000 13 S 5.227810 6.153910 0.000000 14 O 4.334548 5.711987 1.413991 0.000000 15 H 3.713872 5.561710 3.278624 2.603606 0.000000 16 H 2.429165 4.759021 4.321505 3.217264 1.799320 17 H 5.615005 5.940539 3.237449 4.060367 3.729898 18 H 4.932890 6.010434 2.828050 3.144191 2.101997 19 O 6.502207 7.417150 1.412857 2.600933 3.965150 16 17 18 19 16 H 0.000000 17 H 5.103868 0.000000 18 H 3.738490 1.795573 0.000000 19 O 5.341656 3.296441 3.016422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719006 0.6275207 0.5572524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0359343635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108832390549E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091312 -0.000085785 -0.000229819 2 6 -0.000005104 0.000044874 0.000001393 3 6 0.000306895 0.000129584 0.000312130 4 6 0.000500966 0.000093284 0.000368842 5 6 0.000483555 -0.000066390 0.000244082 6 6 0.000160553 -0.000128796 -0.000059806 7 1 -0.000035533 -0.000005886 -0.000039593 8 1 -0.000015454 0.000009665 -0.000005855 9 6 0.000424728 0.000250881 0.000596405 10 6 0.000747555 0.000175626 0.000602790 11 1 0.000059016 -0.000013903 0.000033855 12 1 0.000008039 -0.000019870 -0.000014666 13 16 -0.001532204 0.000100290 -0.001130795 14 8 -0.001238714 0.000180214 -0.000717643 15 1 0.000063375 0.000022941 0.000056209 16 1 0.000081132 0.000006010 0.000068737 17 1 0.000028315 0.000024605 0.000058843 18 1 0.000044835 0.000030289 0.000052426 19 8 0.000009358 -0.000747633 -0.000197534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532204 RMS 0.000395705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006098460 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 5.11749 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749804 -1.163104 -0.493204 2 6 0 1.624190 -1.552898 0.136476 3 6 0 0.700006 -0.587585 0.755170 4 6 0 1.044915 0.852568 0.633914 5 6 0 2.288713 1.191906 -0.076223 6 6 0 3.091788 0.249098 -0.606083 7 1 0 3.438825 -1.880620 -0.937394 8 1 0 1.358348 -2.605823 0.227615 9 6 0 -0.408403 -1.021425 1.383431 10 6 0 0.260830 1.831780 1.118305 11 1 0 2.526349 2.253469 -0.155812 12 1 0 4.011006 0.501958 -1.131011 13 16 0 -2.106492 -0.140793 -0.728500 14 8 0 -1.663445 1.201108 -0.755511 15 1 0 -0.671264 1.659922 1.637823 16 1 0 0.487670 2.882983 1.006437 17 1 0 -0.673232 -2.065579 1.468255 18 1 0 -1.090252 -0.378944 1.921891 19 8 0 -3.233993 -0.793032 -0.182237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468063 1.472661 0.000000 4 C 2.870535 2.523741 1.485834 0.000000 5 C 2.435682 2.832098 2.526221 1.471896 0.000000 6 C 1.457398 2.439759 2.876399 2.468088 1.347059 7 H 1.089442 2.133892 3.469560 3.958551 3.391870 8 H 2.130063 1.089785 2.187468 3.496253 3.921816 9 C 3.676425 2.443112 1.345919 2.487118 3.782044 10 C 4.214414 3.778728 2.485572 1.344724 2.438985 11 H 3.440456 3.922723 3.498143 2.186513 1.090744 12 H 2.184000 3.394973 3.963269 3.469234 2.134221 13 S 4.968310 4.081692 3.205828 3.574116 4.638899 14 O 5.013488 4.380494 3.326782 3.063853 4.010120 15 H 4.920819 4.224378 2.776823 2.145909 3.452312 16 H 4.872062 4.661067 3.486124 2.138196 2.697341 17 H 4.047092 2.704556 2.139798 3.487654 4.665804 18 H 4.603653 3.454573 2.147043 2.781087 4.228172 19 O 6.003289 4.927567 4.049356 4.656518 5.869540 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 C 4.221816 4.574451 2.639628 0.000000 10 C 3.673244 5.301647 4.657274 2.942609 0.000000 11 H 2.130721 4.305134 5.012381 4.659074 2.633206 12 H 1.088324 2.457957 4.305898 5.307946 4.570741 13 S 5.214319 5.815598 4.358400 2.849434 3.592485 14 O 4.851895 5.963495 4.958880 3.330144 2.758943 15 H 4.602836 6.004999 4.929970 2.706185 1.080848 16 H 4.039678 5.931248 5.611741 4.023615 1.081202 17 H 4.882210 4.767637 2.440977 1.080549 4.022977 18 H 4.926921 5.562650 3.718226 1.080574 2.712651 19 O 6.425044 6.802912 4.954169 3.238432 4.560136 11 12 13 14 15 11 H 0.000000 12 H 2.494597 0.000000 13 S 5.246302 6.164327 0.000000 14 O 4.361361 5.729677 1.413407 0.000000 15 H 3.714048 5.561563 3.301808 2.631156 0.000000 16 H 2.429675 4.759397 4.345446 3.249686 1.799348 17 H 5.615076 5.940582 3.253424 4.073929 3.729358 18 H 4.932165 6.009911 2.848513 3.161265 2.100767 19 O 6.516395 7.420727 1.412472 2.602280 3.987127 16 17 18 19 16 H 0.000000 17 H 5.103844 0.000000 18 H 3.737387 1.795669 0.000000 19 O 5.364402 3.301666 3.032235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619070 0.6241105 0.5551527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6770855538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110726379282E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083428 -0.000080328 -0.000204324 2 6 -0.000010481 0.000043888 -0.000001032 3 6 0.000282161 0.000123140 0.000283229 4 6 0.000467625 0.000088067 0.000339396 5 6 0.000451951 -0.000064697 0.000222343 6 6 0.000154096 -0.000123110 -0.000047658 7 1 -0.000032970 -0.000005295 -0.000035083 8 1 -0.000015265 0.000009697 -0.000005883 9 6 0.000385382 0.000238766 0.000536166 10 6 0.000700474 0.000163655 0.000554382 11 1 0.000055026 -0.000013605 0.000030607 12 1 0.000008166 -0.000018981 -0.000012405 13 16 -0.001418042 0.000084331 -0.001041234 14 8 -0.001175184 0.000172036 -0.000648783 15 1 0.000060439 0.000021685 0.000053332 16 1 0.000075574 0.000005582 0.000062031 17 1 0.000024717 0.000023497 0.000051961 18 1 0.000042061 0.000028257 0.000048899 19 8 0.000027701 -0.000696585 -0.000185944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418042 RMS 0.000367011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006380306 at pt 95 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 5.38686 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748372 -1.164607 -0.496729 2 6 0 1.624001 -1.552240 0.136389 3 6 0 0.704736 -0.585387 0.760176 4 6 0 1.053053 0.854199 0.639858 5 6 0 2.296536 1.190974 -0.072289 6 6 0 3.094734 0.246808 -0.606989 7 1 0 3.433305 -1.883191 -0.945438 8 1 0 1.355160 -2.604526 0.226225 9 6 0 -0.401672 -1.017210 1.392881 10 6 0 0.273197 1.834663 1.128126 11 1 0 2.537820 2.251881 -0.149449 12 1 0 4.013359 0.497862 -1.133850 13 16 0 -2.115510 -0.140049 -0.735469 14 8 0 -1.679032 1.203407 -0.763963 15 1 0 -0.658893 1.664237 1.648103 16 1 0 0.503497 2.885379 1.019276 17 1 0 -0.668417 -2.060763 1.478672 18 1 0 -1.081990 -0.372792 1.930861 19 8 0 -3.234149 -0.802641 -0.184393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870804 2.523968 1.486005 0.000000 5 C 2.435789 2.832150 2.526318 1.472013 0.000000 6 C 1.457469 2.439722 2.876418 2.468201 1.347024 7 H 1.089420 2.133883 3.469654 3.958796 3.391921 8 H 2.130040 1.089794 2.187481 3.496447 3.921877 9 C 3.676293 2.443027 1.345707 2.487055 3.781948 10 C 4.214530 3.778799 2.485609 1.344578 2.439105 11 H 3.440542 3.922768 3.498243 2.186562 1.090732 12 H 2.184014 3.394916 3.963300 3.469355 2.134196 13 S 4.976351 4.091255 3.223208 3.594418 4.655919 14 O 5.028004 4.394799 3.347408 3.091432 4.035308 15 H 4.920581 4.224051 2.776456 2.145571 3.452287 16 H 4.872384 4.661276 3.486237 2.138145 2.697687 17 H 4.047191 2.704718 2.139748 3.487703 4.665857 18 H 4.603460 3.454507 2.146647 2.780397 4.227578 19 O 6.001594 4.926096 4.056381 4.669540 5.880097 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 C 4.221621 4.574353 2.639529 0.000000 10 C 3.673279 5.301734 4.657302 2.942571 0.000000 11 H 2.130684 4.305150 5.012435 4.659008 2.633398 12 H 1.088339 2.457921 4.305884 5.307759 4.570818 13 S 5.226166 5.819964 4.363949 2.869934 3.616406 14 O 4.871198 5.974615 4.968617 3.348846 2.791001 15 H 4.602636 6.004730 4.929551 2.705820 1.080839 16 H 4.039964 5.931538 5.611891 4.023571 1.081153 17 H 4.882230 4.767805 2.441140 1.080516 4.022917 18 H 4.926420 5.562580 3.718349 1.080524 2.711784 19 O 6.429206 6.797185 4.947439 3.249116 4.580344 11 12 13 14 15 11 H 0.000000 12 H 2.494562 0.000000 13 S 5.264810 6.174842 0.000000 14 O 4.388481 5.747863 1.412869 0.000000 15 H 3.714228 5.561441 3.325447 2.659156 0.000000 16 H 2.430166 4.759760 4.369387 3.282134 1.799378 17 H 5.615125 5.940611 3.268890 4.087244 3.728863 18 H 4.931493 6.009415 2.869084 3.178512 2.099631 19 O 6.530463 7.424226 1.412113 2.603559 4.009423 16 17 18 19 16 H 0.000000 17 H 5.103798 0.000000 18 H 3.736367 1.795763 0.000000 19 O 5.387050 3.306302 3.048090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521293 0.6207293 0.5530429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3219975252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000485 0.000130 0.000399 Rot= 1.000000 -0.000033 -0.000059 0.000069 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) = -0.112484785828E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076101 -0.000075234 -0.000181442 2 6 -0.000014468 0.000042604 -0.000002309 3 6 0.000259733 0.000116493 0.000257846 4 6 0.000436225 0.000082943 0.000312698 5 6 0.000421523 -0.000062830 0.000201938 6 6 0.000147014 -0.000117483 -0.000037982 7 1 -0.000030545 -0.000004770 -0.000031060 8 1 -0.000014915 0.000009676 -0.000005762 9 6 0.000351058 0.000226363 0.000484277 10 6 0.000656659 0.000151861 0.000511284 11 1 0.000051181 -0.000013221 0.000027549 12 1 0.000008109 -0.000018094 -0.000010558 13 16 -0.001315105 0.000072281 -0.000962160 14 8 -0.001114369 0.000163772 -0.000587501 15 1 0.000057612 0.000020387 0.000050459 16 1 0.000070469 0.000005091 0.000056222 17 1 0.000021711 0.000022395 0.000046154 18 1 0.000039549 0.000026274 0.000045628 19 8 0.000044660 -0.000648508 -0.000175282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315105 RMS 0.000341014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006705998 at pt 95 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 5.65623 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746968 -1.166127 -0.500099 2 6 0 1.623735 -1.551557 0.136281 3 6 0 0.709429 -0.583148 0.765088 4 6 0 1.061232 0.855825 0.645740 5 6 0 2.304375 1.190001 -0.068443 6 6 0 3.097751 0.244460 -0.607794 7 1 0 3.427841 -1.885796 -0.953174 8 1 0 1.351823 -2.603176 0.224777 9 6 0 -0.395073 -1.012924 1.402095 10 6 0 0.285647 1.837560 1.137884 11 1 0 2.549294 2.250228 -0.143290 12 1 0 4.015829 0.493676 -1.136505 13 16 0 -2.124490 -0.139332 -0.742425 14 8 0 -1.694909 1.205797 -0.772205 15 1 0 -0.646259 1.668626 1.658661 16 1 0 0.519361 2.887763 1.031836 17 1 0 -0.663854 -2.055860 1.488659 18 1 0 -1.073664 -0.366622 1.939914 19 8 0 -3.234093 -0.812312 -0.186550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468224 1.472810 0.000000 4 C 2.871052 2.524172 1.486154 0.000000 5 C 2.435889 2.832194 2.526398 1.472119 0.000000 6 C 1.457533 2.439682 2.876426 2.468304 1.346994 7 H 1.089398 2.133876 3.469738 3.959021 3.391969 8 H 2.130020 1.089803 2.187491 3.496618 3.921929 9 C 3.676172 2.442949 1.345514 2.486990 3.781849 10 C 4.214644 3.778863 2.485638 1.344449 2.439226 11 H 3.440620 3.922804 3.498325 2.186608 1.090719 12 H 2.184025 3.394860 3.963318 3.469466 2.134174 13 S 4.984389 4.100695 3.240473 3.614715 4.672925 14 O 5.042851 4.409280 3.368151 3.119193 4.060764 15 H 4.920371 4.223753 2.776121 2.145269 3.452276 16 H 4.872687 4.661461 3.486331 2.138099 2.698015 17 H 4.047282 2.704868 2.139705 3.487742 4.665893 18 H 4.603271 3.454435 2.146280 2.779757 4.227023 19 O 5.999716 4.924348 4.063188 4.682436 5.890487 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 C 4.221432 4.574262 2.639437 0.000000 10 C 3.673321 5.301820 4.657321 2.942524 0.000000 11 H 2.130651 4.305166 5.012479 4.658935 2.633591 12 H 1.088353 2.457890 4.305869 5.307579 4.570900 13 S 5.238056 5.824340 4.369298 2.890158 3.640389 14 O 4.890889 5.986090 4.978436 3.367473 2.823149 15 H 4.602464 6.004489 4.929163 2.705481 1.080831 16 H 4.040239 5.931811 5.612018 4.023510 1.081107 17 H 4.882239 4.767960 2.441292 1.080487 4.022849 18 H 4.925946 5.562499 3.718448 1.080481 2.710978 19 O 6.433231 6.791278 4.940345 3.259458 4.600492 11 12 13 14 15 11 H 0.000000 12 H 2.494529 0.000000 13 S 5.283296 6.185428 0.000000 14 O 4.415839 5.766487 1.412373 0.000000 15 H 3.714411 5.561342 3.349492 2.687561 0.000000 16 H 2.430638 4.760110 4.393319 3.314599 1.799409 17 H 5.615155 5.940627 3.283942 4.100364 3.728405 18 H 4.930869 6.008944 2.889782 3.195940 2.098574 19 O 6.544356 7.427610 1.411779 2.604774 4.031965 16 17 18 19 16 H 0.000000 17 H 5.103732 0.000000 18 H 3.735419 1.795856 0.000000 19 O 5.409569 3.310418 3.063974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7425485 0.6173787 0.5509266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9707302851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 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) = -0.114119660463E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069489 -0.000070486 -0.000161136 2 6 -0.000017112 0.000041050 -0.000002453 3 6 0.000239576 0.000109676 0.000235818 4 6 0.000406721 0.000077836 0.000288553 5 6 0.000392420 -0.000060887 0.000183009 6 6 0.000139315 -0.000111870 -0.000030547 7 1 -0.000028296 -0.000004288 -0.000027502 8 1 -0.000014417 0.000009591 -0.000005487 9 6 0.000321173 0.000213751 0.000439688 10 6 0.000615416 0.000140305 0.000472287 11 1 0.000047510 -0.000012782 0.000024723 12 1 0.000007875 -0.000017208 -0.000009081 13 16 -0.001222179 0.000063520 -0.000892371 14 8 -0.001055957 0.000155606 -0.000532386 15 1 0.000054849 0.000019067 0.000047558 16 1 0.000065716 0.000004568 0.000051093 17 1 0.000019219 0.000021291 0.000041265 18 1 0.000037273 0.000024349 0.000042619 19 8 0.000060386 -0.000603089 -0.000165649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222179 RMS 0.000317365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007086482 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 5.92560 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745590 -1.167662 -0.503318 2 6 0 1.623408 -1.550855 0.136174 3 6 0 0.714089 -0.580882 0.769928 4 6 0 1.069440 0.857436 0.651563 5 6 0 2.312208 1.188988 -0.064694 6 6 0 3.100817 0.242061 -0.608520 7 1 0 3.422435 -1.888427 -0.960618 8 1 0 1.348371 -2.601784 0.223308 9 6 0 -0.388581 -1.008586 1.411118 10 6 0 0.298159 1.840458 1.147578 11 1 0 2.560738 2.248514 -0.137348 12 1 0 4.018383 0.489410 -1.139019 13 16 0 -2.133438 -0.138625 -0.749390 14 8 0 -1.711049 1.208276 -0.780234 15 1 0 -0.633403 1.673062 1.669454 16 1 0 0.535239 2.890121 1.044133 17 1 0 -0.659498 -2.050892 1.498291 18 1 0 -1.065271 -0.360455 1.949058 19 8 0 -3.233814 -0.822031 -0.188707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871281 2.524356 1.486285 0.000000 5 C 2.435983 2.832231 2.526463 1.472217 0.000000 6 C 1.457591 2.439642 2.876425 2.468398 1.346968 7 H 1.089378 2.133871 3.469813 3.959227 3.392015 8 H 2.130003 1.089811 2.187499 3.496771 3.921974 9 C 3.676058 2.442875 1.345340 2.486924 3.781748 10 C 4.214756 3.778919 2.485660 1.344335 2.439347 11 H 3.440693 3.922832 3.498392 2.186652 1.090707 12 H 2.184035 3.394806 3.963327 3.469567 2.134155 13 S 4.992433 4.110050 3.257657 3.635002 4.689897 14 O 5.058003 4.423936 3.389009 3.147102 4.086437 15 H 4.920187 4.223480 2.775814 2.144999 3.452277 16 H 4.872972 4.661627 3.486407 2.138057 2.698327 17 H 4.047365 2.705007 2.139670 3.487772 4.665917 18 H 4.603086 3.454359 2.145940 2.779163 4.226504 19 O 5.997643 4.922331 4.069776 4.695175 5.900673 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492449 0.000000 9 C 4.221250 4.574177 2.639351 0.000000 10 C 3.673370 5.301903 4.657331 2.942468 0.000000 11 H 2.130621 4.305181 5.012514 4.658856 2.633783 12 H 1.088366 2.457864 4.305855 5.307404 4.570988 13 S 5.249970 5.828735 4.374504 2.910181 3.664413 14 O 4.910918 5.997897 4.988356 3.386063 2.855351 15 H 4.602317 6.004274 4.928800 2.705164 1.080825 16 H 4.040504 5.932070 5.612126 4.023436 1.081065 17 H 4.882238 4.768103 2.441434 1.080461 4.022774 18 H 4.925497 5.562411 3.718526 1.080445 2.710227 19 O 6.437087 6.785183 4.932920 3.269495 4.620535 11 12 13 14 15 11 H 0.000000 12 H 2.494498 0.000000 13 S 5.301728 6.196059 0.000000 14 O 4.443373 5.785490 1.411915 0.000000 15 H 3.714595 5.561265 3.373888 2.716306 0.000000 16 H 2.431091 4.760447 4.417224 3.347048 1.799440 17 H 5.615170 5.940633 3.298687 4.113345 3.727977 18 H 4.930290 6.008497 2.910637 3.213562 2.097589 19 O 6.558028 7.430837 1.411467 2.605929 4.054676 16 17 18 19 16 H 0.000000 17 H 5.103652 0.000000 18 H 3.734537 1.795945 0.000000 19 O 5.431918 3.314086 3.079882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7331446 0.6140596 0.5488070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6233112480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 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) = -0.115641398173E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063623 -0.000066056 -0.000143256 2 6 -0.000018541 0.000039250 -0.000001571 3 6 0.000221550 0.000102700 0.000216861 4 6 0.000379022 0.000072712 0.000266679 5 6 0.000364719 -0.000058932 0.000165573 6 6 0.000131076 -0.000106269 -0.000025046 7 1 -0.000026243 -0.000003837 -0.000024372 8 1 -0.000013789 0.000009439 -0.000005071 9 6 0.000295254 0.000201002 0.000401504 10 6 0.000576216 0.000129055 0.000436423 11 1 0.000044023 -0.000012315 0.000022137 12 1 0.000007489 -0.000016318 -0.000007925 13 16 -0.001138134 0.000057565 -0.000830735 14 8 -0.000999730 0.000147646 -0.000482254 15 1 0.000052111 0.000017745 0.000044617 16 1 0.000061233 0.000004042 0.000046485 17 1 0.000017174 0.000020177 0.000037170 18 1 0.000035216 0.000022479 0.000039884 19 8 0.000074975 -0.000560085 -0.000157104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138134 RMS 0.000295760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007541396 at pt 95 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 6.19498 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744236 -1.169211 -0.506396 2 6 0 1.623038 -1.550142 0.136089 3 6 0 0.718728 -0.578601 0.774718 4 6 0 1.077664 0.859025 0.657332 5 6 0 2.320016 1.187936 -0.061046 6 6 0 3.103909 0.239616 -0.609189 7 1 0 3.417085 -1.891079 -0.967787 8 1 0 1.344840 -2.600359 0.221860 9 6 0 -0.382167 -1.004221 1.420002 10 6 0 0.310706 1.843341 1.157197 11 1 0 2.572123 2.246744 -0.131629 12 1 0 4.020985 0.485080 -1.141437 13 16 0 -2.142362 -0.137910 -0.756384 14 8 0 -1.727426 1.210842 -0.788043 15 1 0 -0.620369 1.677519 1.680430 16 1 0 0.551101 2.892443 1.056166 17 1 0 -0.655302 -2.045885 1.507645 18 1 0 -1.056803 -0.354309 1.958312 19 8 0 -3.233299 -0.831785 -0.190869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468351 1.472928 0.000000 4 C 2.871492 2.524522 1.486400 0.000000 5 C 2.436071 2.832262 2.526515 1.472307 0.000000 6 C 1.457643 2.439600 2.876416 2.468484 1.346945 7 H 1.089358 2.133867 3.469879 3.959416 3.392060 8 H 2.129989 1.089820 2.187504 3.496907 3.922012 9 C 3.675952 2.442807 1.345181 2.486857 3.781646 10 C 4.214864 3.778968 2.485674 1.344235 2.439467 11 H 3.440759 3.922853 3.498445 2.186694 1.090695 12 H 2.184042 3.394753 3.963328 3.469660 2.134138 13 S 5.000491 4.119361 3.274800 3.655275 4.706822 14 O 5.073435 4.438768 3.409985 3.175124 4.112278 15 H 4.920025 4.223228 2.775531 2.144756 3.452288 16 H 4.873241 4.661775 3.486468 2.138019 2.698623 17 H 4.047441 2.705136 2.139640 3.487794 4.665930 18 H 4.602906 3.454281 2.145625 2.778611 4.226018 19 O 5.995360 4.920055 4.076147 4.707726 5.910620 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442444 2.492497 0.000000 9 C 4.221074 4.574098 2.639271 0.000000 10 C 3.673423 5.301985 4.657334 2.942405 0.000000 11 H 2.130592 4.305195 5.012543 4.658773 2.633974 12 H 1.088379 2.457840 4.305840 5.307233 4.571079 13 S 5.261896 5.833159 4.379633 2.930091 3.688453 14 O 4.931234 6.010010 4.998397 3.404657 2.887559 15 H 4.602192 6.004081 4.928459 2.704865 1.080819 16 H 4.040758 5.932313 5.612215 4.023352 1.081024 17 H 4.882230 4.768236 2.441568 1.080438 4.022693 18 H 4.925071 5.562319 3.718587 1.080415 2.709525 19 O 6.440737 6.778888 4.925196 3.279267 4.640426 11 12 13 14 15 11 H 0.000000 12 H 2.494469 0.000000 13 S 5.320081 6.206708 0.000000 14 O 4.471028 5.804812 1.411491 0.000000 15 H 3.714779 5.561206 3.398574 2.745308 0.000000 16 H 2.431525 4.760772 4.441072 3.379434 1.799469 17 H 5.615172 5.940629 3.313237 4.126245 3.727574 18 H 4.929750 6.008073 2.931696 3.231393 2.096668 19 O 6.571436 7.433865 1.411174 2.607028 4.077470 16 17 18 19 16 H 0.000000 17 H 5.103560 0.000000 18 H 3.733714 1.796032 0.000000 19 O 5.454050 3.317387 3.095820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7238965 0.6107727 0.5466872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2797337414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 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) = -0.117059006810E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058474 -0.000061937 -0.000127554 2 6 -0.000018923 0.000037236 0.000000140 3 6 0.000205486 0.000095582 0.000200663 4 6 0.000353003 0.000067539 0.000246736 5 6 0.000338445 -0.000057021 0.000149599 6 6 0.000122441 -0.000100677 -0.000021141 7 1 -0.000024387 -0.000003404 -0.000021631 8 1 -0.000013056 0.000009218 -0.000004544 9 6 0.000272896 0.000188174 0.000368963 10 6 0.000538672 0.000118193 0.000402960 11 1 0.000040728 -0.000011834 0.000019789 12 1 0.000006978 -0.000015430 -0.000007033 13 16 -0.001062059 0.000053919 -0.000776184 14 8 -0.000945531 0.000140032 -0.000436149 15 1 0.000049368 0.000016436 0.000041636 16 1 0.000056969 0.000003538 0.000042275 17 1 0.000015526 0.000019053 0.000033765 18 1 0.000033362 0.000020663 0.000037412 19 8 0.000088555 -0.000519279 -0.000149702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062059 RMS 0.000275947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008074197 at pt 95 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 6.46435 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742902 -1.170773 -0.509344 2 6 0 1.622641 -1.549425 0.136047 3 6 0 0.723356 -0.576321 0.779488 4 6 0 1.085892 0.860583 0.663049 5 6 0 2.327781 1.186844 -0.057503 6 6 0 3.107007 0.237131 -0.609824 7 1 0 3.411787 -1.893745 -0.974709 8 1 0 1.341265 -2.598913 0.220473 9 6 0 -0.375797 -0.999851 1.428799 10 6 0 0.323259 1.846195 1.166722 11 1 0 2.583425 2.244920 -0.126134 12 1 0 4.023599 0.480695 -1.143798 13 16 0 -2.151271 -0.137169 -0.763431 14 8 0 -1.744016 1.213499 -0.795618 15 1 0 -0.607210 1.681973 1.691525 16 1 0 0.566910 2.894719 1.067921 17 1 0 -0.651212 -2.040863 1.516804 18 1 0 -1.048243 -0.348205 1.967702 19 8 0 -3.232535 -0.841560 -0.193044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472977 0.000000 4 C 2.871688 2.524672 1.486501 0.000000 5 C 2.436154 2.832288 2.526557 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468562 1.346924 7 H 1.089339 2.133864 3.469938 3.959590 3.392103 8 H 2.129977 1.089828 2.187507 3.497028 3.922046 9 C 3.675853 2.442743 1.345035 2.486790 3.781543 10 C 4.214969 3.779010 2.485681 1.344146 2.439586 11 H 3.440821 3.922869 3.498487 2.186733 1.090683 12 H 2.184048 3.394701 3.963322 3.469745 2.134123 13 S 5.008575 4.128673 3.291950 3.675538 4.723691 14 O 5.089119 4.453777 3.431084 3.203223 4.138243 15 H 4.919881 4.222994 2.775268 2.144537 3.452307 16 H 4.873493 4.661906 3.486515 2.137984 2.698904 17 H 4.047510 2.705256 2.139615 3.487810 4.665934 18 H 4.602733 3.454202 2.145333 2.778097 4.225562 19 O 5.992851 4.917530 4.082308 4.720063 5.920296 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442438 2.492545 0.000000 9 C 4.220904 4.574023 2.639196 0.000000 10 C 3.673480 5.302064 4.657329 2.942336 0.000000 11 H 2.130566 4.305208 5.012566 4.658686 2.634162 12 H 1.088391 2.457819 4.305827 5.307067 4.571172 13 S 5.273820 5.837620 4.384753 2.949983 3.712481 14 O 4.951791 6.022403 5.008581 3.423298 2.919710 15 H 4.602084 6.003907 4.928137 2.704581 1.080814 16 H 4.041002 5.932541 5.612289 4.023258 1.080986 17 H 4.882214 4.768358 2.441692 1.080418 4.022607 18 H 4.924668 5.562224 3.718635 1.080390 2.708870 19 O 6.444149 6.772377 4.917208 3.288827 4.660113 11 12 13 14 15 11 H 0.000000 12 H 2.494441 0.000000 13 S 5.338337 6.217352 0.000000 14 O 4.498753 5.824398 1.411097 0.000000 15 H 3.714962 5.561162 3.423479 2.774469 0.000000 16 H 2.431941 4.761084 4.464829 3.411694 1.799497 17 H 5.615163 5.940616 3.327716 4.139128 3.727193 18 H 4.929245 6.007670 2.953014 3.249455 2.095807 19 O 6.584544 7.436651 1.410900 2.608074 4.100262 16 17 18 19 16 H 0.000000 17 H 5.103458 0.000000 18 H 3.732945 1.796116 0.000000 19 O 5.475909 3.320411 3.111808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147832 0.6075183 0.5445698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9399630499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 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) = -0.118380384857E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 -0.000053960 -0.000058116 -0.000113786 2 6 -0.000018446 0.000035033 0.000002465 3 6 0.000191186 0.000088340 0.000186875 4 6 0.000328546 0.000062324 0.000228417 5 6 0.000313591 -0.000055184 0.000134985 6 6 0.000113585 -0.000095134 -0.000018477 7 1 -0.000022717 -0.000002985 -0.000019227 8 1 -0.000012247 0.000008932 -0.000003934 9 6 0.000253752 0.000175333 0.000341379 10 6 0.000502517 0.000107800 0.000371367 11 1 0.000037621 -0.000011353 0.000017669 12 1 0.000006378 -0.000014546 -0.000006348 13 16 -0.000993121 0.000052171 -0.000727767 14 8 -0.000893314 0.000132862 -0.000393343 15 1 0.000046610 0.000015154 0.000038631 16 1 0.000052881 0.000003072 0.000038378 17 1 0.000014225 0.000017914 0.000030959 18 1 0.000031713 0.000018904 0.000035217 19 8 0.000101200 -0.000480521 -0.000143458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993121 RMS 0.000257724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008698572 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 6.73373 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741584 -1.172348 -0.512172 2 6 0 1.622236 -1.548714 0.136070 3 6 0 0.727987 -0.574058 0.784263 4 6 0 1.094114 0.862099 0.668715 5 6 0 2.335489 1.185713 -0.054067 6 6 0 3.110090 0.234611 -0.610445 7 1 0 3.406532 -1.896421 -0.981407 8 1 0 1.337683 -2.597459 0.219183 9 6 0 -0.369434 -0.995501 1.437571 10 6 0 0.335784 1.849006 1.176126 11 1 0 2.594621 2.243045 -0.120861 12 1 0 4.026197 0.476270 -1.146141 13 16 0 -2.160177 -0.136381 -0.770554 14 8 0 -1.760796 1.216249 -0.802937 15 1 0 -0.593977 1.686402 1.702673 16 1 0 0.582620 2.896938 1.079371 17 1 0 -0.647170 -2.035853 1.525855 18 1 0 -1.039569 -0.342168 1.977266 19 8 0 -3.231507 -0.851347 -0.195240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473021 0.000000 4 C 2.871868 2.524806 1.486589 0.000000 5 C 2.436232 2.832309 2.526589 1.472465 0.000000 6 C 1.457734 2.439517 2.876381 2.468634 1.346907 7 H 1.089320 2.133862 3.469991 3.959749 3.392144 8 H 2.129967 1.089837 2.187509 3.497134 3.922075 9 C 3.675759 2.442682 1.344901 2.486723 3.781440 10 C 4.215069 3.779045 2.485683 1.344067 2.439704 11 H 3.440877 3.922880 3.498520 2.186770 1.090671 12 H 2.184053 3.394650 3.963311 3.469824 2.134110 13 S 5.016697 4.138031 3.309156 3.695790 4.740496 14 O 5.105033 4.468967 3.452310 3.231360 4.164288 15 H 4.919752 4.222774 2.775022 2.144340 3.452332 16 H 4.873728 4.662022 3.486551 2.137951 2.699172 17 H 4.047573 2.705367 2.139594 3.487820 4.665930 18 H 4.602567 3.454123 2.145061 2.777619 4.225134 19 O 5.990101 4.914765 4.088265 4.732157 5.929670 6 7 8 9 10 6 C 0.000000 7 H 2.183298 0.000000 8 H 3.442431 2.492591 0.000000 9 C 4.220738 4.573951 2.639125 0.000000 10 C 3.673538 5.302138 4.657316 2.942263 0.000000 11 H 2.130542 4.305220 5.012585 4.658596 2.634347 12 H 1.088403 2.457800 4.305813 5.306905 4.571266 13 S 5.285734 5.842127 4.389932 2.969960 3.736462 14 O 4.972544 6.035051 5.018931 3.442035 2.951732 15 H 4.601991 6.003747 4.927830 2.704312 1.080809 16 H 4.041234 5.932755 5.612347 4.023158 1.080949 17 H 4.882191 4.768470 2.441809 1.080400 4.022517 18 H 4.924286 5.562128 3.718672 1.080369 2.708259 19 O 6.447290 6.765634 4.908986 3.298229 4.679542 11 12 13 14 15 11 H 0.000000 12 H 2.494414 0.000000 13 S 5.356480 6.227971 0.000000 14 O 4.526500 5.844197 1.410731 0.000000 15 H 3.715143 5.561130 3.448531 2.803674 0.000000 16 H 2.432341 4.761382 4.488450 3.443748 1.799523 17 H 5.615145 5.940596 3.342257 4.152060 3.726832 18 H 4.928773 6.007287 2.974664 3.267776 2.095006 19 O 6.597315 7.439156 1.410642 2.609069 4.122960 16 17 18 19 16 H 0.000000 17 H 5.103348 0.000000 18 H 3.732228 1.796196 0.000000 19 O 5.497439 3.323255 3.127880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7057839 0.6042964 0.5424569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6039421536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000487 0.000124 0.000394 Rot= 1.000000 -0.000022 -0.000055 0.000070 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) = -0.119612588641E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 -0.000049995 -0.000054586 -0.000101710 2 6 -0.000017287 0.000032665 0.000005216 3 6 0.000178447 0.000081011 0.000175157 4 6 0.000305545 0.000057070 0.000211469 5 6 0.000290146 -0.000053438 0.000121643 6 6 0.000104690 -0.000089680 -0.000016752 7 1 -0.000021216 -0.000002578 -0.000017115 8 1 -0.000011390 0.000008590 -0.000003273 9 6 0.000237538 0.000162549 0.000318160 10 6 0.000467585 0.000097937 0.000341264 11 1 0.000034699 -0.000010878 0.000015758 12 1 0.000005723 -0.000013673 -0.000005820 13 16 -0.000930668 0.000051993 -0.000684612 14 8 -0.000843089 0.000126195 -0.000353325 15 1 0.000043829 0.000013920 0.000035623 16 1 0.000048953 0.000002658 0.000034736 17 1 0.000013235 0.000016758 0.000028677 18 1 0.000030254 0.000017203 0.000033282 19 8 0.000113003 -0.000443712 -0.000138378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930668 RMS 0.000240934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009422284 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 7.00310 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740279 -1.173937 -0.514891 2 6 0 1.621840 -1.548019 0.136177 3 6 0 0.732637 -0.571826 0.789072 4 6 0 1.102315 0.863565 0.674328 5 6 0 2.343126 1.184540 -0.050738 6 6 0 3.113142 0.232060 -0.611069 7 1 0 3.401316 -1.899102 -0.987909 8 1 0 1.334124 -2.596008 0.218025 9 6 0 -0.363038 -0.991196 1.446379 10 6 0 0.348244 1.851763 1.185375 11 1 0 2.605693 2.241120 -0.115806 12 1 0 4.028750 0.471813 -1.148493 13 16 0 -2.169091 -0.135526 -0.777778 14 8 0 -1.777744 1.219100 -0.809977 15 1 0 -0.580731 1.690785 1.713796 16 1 0 0.598183 2.899094 1.090478 17 1 0 -0.643112 -2.030885 1.534891 18 1 0 -1.030753 -0.336222 1.987048 19 8 0 -3.230203 -0.861135 -0.197470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872035 2.524926 1.486666 0.000000 5 C 2.436306 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876357 2.468699 1.346891 7 H 1.089302 2.133861 3.470038 3.959895 3.392183 8 H 2.129959 1.089845 2.187509 3.497227 3.922100 9 C 3.675670 2.442625 1.344778 2.486656 3.781337 10 C 4.215163 3.779072 2.485679 1.343996 2.439818 11 H 3.440930 3.922887 3.498544 2.186805 1.090659 12 H 2.184057 3.394601 3.963294 3.469895 2.134098 13 S 5.024870 4.147482 3.326470 3.716032 4.757233 14 O 5.121156 4.484342 3.473671 3.259495 4.190371 15 H 4.919633 4.222565 2.774790 2.144161 3.452362 16 H 4.873948 4.662121 3.486575 2.137921 2.699425 17 H 4.047629 2.705470 2.139575 3.487825 4.665918 18 H 4.602407 3.454045 2.144808 2.777175 4.224731 19 O 5.987091 4.911767 4.094029 4.743979 5.938713 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492637 0.000000 9 C 4.220577 4.573883 2.639059 0.000000 10 C 3.673596 5.302207 4.657295 2.942187 0.000000 11 H 2.130520 4.305232 5.012599 4.658503 2.634529 12 H 1.088414 2.457784 4.305800 5.306746 4.571359 13 S 5.297631 5.846690 4.395237 2.990129 3.760355 14 O 4.993454 6.047934 5.029469 3.460917 2.983542 15 H 4.601910 6.003598 4.927535 2.704058 1.080804 16 H 4.041454 5.932953 5.612391 4.023054 1.080914 17 H 4.882162 4.768572 2.441918 1.080383 4.022425 18 H 4.923924 5.562032 3.718699 1.080351 2.707691 19 O 6.450129 6.758640 4.900561 3.307536 4.698656 11 12 13 14 15 11 H 0.000000 12 H 2.494390 0.000000 13 S 5.374497 6.238551 0.000000 14 O 4.554221 5.864163 1.410390 0.000000 15 H 3.715321 5.561107 3.473650 2.832801 0.000000 16 H 2.432725 4.761667 4.511885 3.475506 1.799547 17 H 5.615119 5.940567 3.356998 4.165117 3.726490 18 H 4.928329 6.006922 2.996724 3.286392 2.094265 19 O 6.609716 7.441344 1.410399 2.610015 4.145473 16 17 18 19 16 H 0.000000 17 H 5.103234 0.000000 18 H 3.731559 1.796272 0.000000 19 O 5.518575 3.326024 3.144079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6968793 0.6011072 0.5403506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2716036369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 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) = -0.120762071132E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046485 -0.000051342 -0.000091092 2 6 -0.000015610 0.000030173 0.000008211 3 6 0.000167085 0.000073624 0.000165216 4 6 0.000283916 0.000051797 0.000195658 5 6 0.000268084 -0.000051795 0.000109467 6 6 0.000095939 -0.000084373 -0.000015676 7 1 -0.000019867 -0.000002185 -0.000015257 8 1 -0.000010512 0.000008200 -0.000002596 9 6 0.000223988 0.000149901 0.000298774 10 6 0.000433795 0.000088666 0.000312438 11 1 0.000031957 -0.000010414 0.000014037 12 1 0.000005041 -0.000012819 -0.000005407 13 16 -0.000874142 0.000053065 -0.000645959 14 8 -0.000794950 0.000120076 -0.000315766 15 1 0.000041037 0.000012741 0.000032645 16 1 0.000045168 0.000002305 0.000031302 17 1 0.000012517 0.000015587 0.000026852 18 1 0.000028989 0.000015561 0.000031600 19 8 0.000124051 -0.000408769 -0.000134446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874142 RMS 0.000225463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010258142 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 7.27247 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738985 -1.175540 -0.517510 2 6 0 1.621468 -1.547350 0.136384 3 6 0 0.737320 -0.569643 0.793942 4 6 0 1.110482 0.864972 0.679886 5 6 0 2.350676 1.183326 -0.047518 6 6 0 3.116148 0.229481 -0.611709 7 1 0 3.396132 -1.901784 -0.994236 8 1 0 1.330619 -2.594576 0.217025 9 6 0 -0.356564 -0.986963 1.455289 10 6 0 0.360598 1.854455 1.194428 11 1 0 2.616622 2.239146 -0.110966 12 1 0 4.031236 0.467336 -1.150880 13 16 0 -2.178026 -0.134583 -0.785125 14 8 0 -1.794840 1.222058 -0.816709 15 1 0 -0.567531 1.695106 1.724817 16 1 0 0.613542 2.901178 1.101194 17 1 0 -0.638970 -2.025987 1.544007 18 1 0 -1.021759 -0.330393 1.997101 19 8 0 -3.228608 -0.870916 -0.199750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473096 0.000000 4 C 2.872189 2.525034 1.486733 0.000000 5 C 2.436375 2.832340 2.526632 1.472599 0.000000 6 C 1.457810 2.439434 2.876330 2.468757 1.346877 7 H 1.089284 2.133860 3.470081 3.960028 3.392220 8 H 2.129953 1.089853 2.187508 3.497309 3.922122 9 C 3.675585 2.442571 1.344663 2.486591 3.781234 10 C 4.215250 3.779090 2.485671 1.343933 2.439929 11 H 3.440979 3.922890 3.498561 2.186838 1.090647 12 H 2.184059 3.394553 3.963274 3.469960 2.134088 13 S 5.033111 4.157071 3.343945 3.736260 4.773896 14 O 5.137468 4.499908 3.495171 3.287583 4.216451 15 H 4.919521 4.222363 2.774572 2.143999 3.452394 16 H 4.874151 4.662207 3.486592 2.137893 2.699665 17 H 4.047678 2.705564 2.139559 3.487826 4.665900 18 H 4.602253 3.453968 2.144572 2.776761 4.224349 19 O 5.983807 4.908543 4.099607 4.755499 5.947395 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442413 2.492681 0.000000 9 C 4.220420 4.573817 2.638997 0.000000 10 C 3.673653 5.302268 4.657266 2.942112 0.000000 11 H 2.130499 4.305242 5.012609 4.658408 2.634708 12 H 1.088424 2.457768 4.305787 5.306589 4.571450 13 S 5.309509 5.851322 4.400734 3.010602 3.784113 14 O 5.014483 6.061031 5.040218 3.479998 3.015047 15 H 4.601836 6.003457 4.927248 2.703820 1.080800 16 H 4.041663 5.933134 5.612420 4.022950 1.080880 17 H 4.882127 4.768664 2.442019 1.080368 4.022334 18 H 4.923578 5.561936 3.718719 1.080337 2.707167 19 O 6.452636 6.751377 4.891959 3.316814 4.717392 11 12 13 14 15 11 H 0.000000 12 H 2.494367 0.000000 13 S 5.392376 6.249081 0.000000 14 O 4.581870 5.884254 1.410072 0.000000 15 H 3.715495 5.561089 3.498751 2.861716 0.000000 16 H 2.433094 4.761938 4.535073 3.506864 1.799569 17 H 5.615085 5.940531 3.372085 4.178374 3.726168 18 H 4.927909 6.006572 3.019283 3.305342 2.093587 19 O 6.621713 7.443179 1.410169 2.610914 4.167705 16 17 18 19 16 H 0.000000 17 H 5.103119 0.000000 18 H 3.730940 1.796346 0.000000 19 O 5.539248 3.328829 3.160459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880514 0.5979508 0.5382527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9428814955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 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) = -0.121834880705E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-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 -0.000043345 -0.000048382 -0.000081731 2 6 -0.000013573 0.000027586 0.000011299 3 6 0.000156929 0.000066224 0.000156798 4 6 0.000263603 0.000046533 0.000180831 5 6 0.000247389 -0.000050249 0.000098376 6 6 0.000087481 -0.000079267 -0.000015047 7 1 -0.000018655 -0.000001808 -0.000013618 8 1 -0.000009629 0.000007771 -0.000001923 9 6 0.000212857 0.000137481 0.000282721 10 6 0.000401137 0.000080026 0.000284766 11 1 0.000029392 -0.000009959 0.000012492 12 1 0.000004363 -0.000011992 -0.000005069 13 16 -0.000823060 0.000055129 -0.000611131 14 8 -0.000749031 0.000114524 -0.000280494 15 1 0.000038246 0.000011629 0.000029728 16 1 0.000041527 0.000002021 0.000028053 17 1 0.000012042 0.000014404 0.000025422 18 1 0.000027913 0.000013977 0.000030154 19 8 0.000134414 -0.000375648 -0.000131628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823060 RMS 0.000211229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011215088 at pt 95 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 7.54184 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737702 -1.177159 -0.520037 2 6 0 1.621136 -1.546717 0.136705 3 6 0 0.742051 -0.567525 0.798896 4 6 0 1.118598 0.866308 0.685379 5 6 0 2.358127 1.182066 -0.044407 6 6 0 3.119094 0.226878 -0.612375 7 1 0 3.390978 -1.904463 -1.000412 8 1 0 1.327197 -2.593175 0.216207 9 6 0 -0.349968 -0.982829 1.464366 10 6 0 0.372800 1.857069 1.203241 11 1 0 2.627386 2.237124 -0.106338 12 1 0 4.033638 0.462849 -1.153314 13 16 0 -2.186992 -0.133528 -0.792613 14 8 0 -1.812063 1.225135 -0.823101 15 1 0 -0.554442 1.699345 1.735654 16 1 0 0.628635 2.903184 1.111461 17 1 0 -0.634676 -2.021192 1.553297 18 1 0 -1.012547 -0.324713 2.007481 19 8 0 -3.226709 -0.880681 -0.202095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468575 1.473128 0.000000 4 C 2.872330 2.525129 1.486792 0.000000 5 C 2.436441 2.832351 2.526644 1.472658 0.000000 6 C 1.457843 2.439393 2.876300 2.468810 1.346865 7 H 1.089266 2.133860 3.470119 3.960148 3.392254 8 H 2.129948 1.089860 2.187505 3.497378 3.922140 9 C 3.675503 2.442520 1.344557 2.486527 3.781130 10 C 4.215328 3.779101 2.485659 1.343877 2.440037 11 H 3.441024 3.922890 3.498571 2.186869 1.090635 12 H 2.184060 3.394506 3.963249 3.470019 2.134078 13 S 5.041435 4.166842 3.361629 3.756469 4.790480 14 O 5.153952 4.515667 3.516817 3.315576 4.242488 15 H 4.919413 4.222167 2.774366 2.143850 3.452427 16 H 4.874336 4.662277 3.486600 2.137867 2.699892 17 H 4.047720 2.705651 2.139543 3.487823 4.665875 18 H 4.602105 3.453894 2.144352 2.776376 4.223987 19 O 5.980232 4.905099 4.105010 4.766684 5.955685 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 C 4.220265 4.573753 2.638938 0.000000 10 C 3.673707 5.302322 4.657229 2.942040 0.000000 11 H 2.130479 4.305251 5.012616 4.658310 2.634882 12 H 1.088434 2.457754 4.305774 5.306434 4.571537 13 S 5.321365 5.856034 4.406484 3.031489 3.807682 14 O 5.035597 6.074328 5.051198 3.499332 3.046149 15 H 4.601768 6.003318 4.926968 2.703602 1.080795 16 H 4.041858 5.933297 5.612435 4.022848 1.080848 17 H 4.882084 4.768747 2.442114 1.080354 4.022245 18 H 4.923247 5.561840 3.718734 1.080324 2.706688 19 O 6.454784 6.743829 4.883202 3.326134 4.735685 11 12 13 14 15 11 H 0.000000 12 H 2.494345 0.000000 13 S 5.410102 6.259553 0.000000 14 O 4.609401 5.904434 1.409775 0.000000 15 H 3.715666 5.561074 3.523745 2.890279 0.000000 16 H 2.433450 4.762194 4.557946 3.537709 1.799588 17 H 5.615042 5.940485 3.387662 4.191914 3.725867 18 H 4.927510 6.006236 3.042434 3.324673 2.092979 19 O 6.633273 7.444631 1.409951 2.611768 4.189561 16 17 18 19 16 H 0.000000 17 H 5.103004 0.000000 18 H 3.730369 1.796416 0.000000 19 O 5.559383 3.331787 3.177081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6792845 0.5948275 0.5361650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6177255708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122836809606E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040515 -0.000045712 -0.000073445 2 6 -0.000011283 0.000024934 0.000014346 3 6 0.000147808 0.000058864 0.000149700 4 6 0.000244551 0.000041318 0.000166867 5 6 0.000228053 -0.000048802 0.000088295 6 6 0.000079436 -0.000074405 -0.000014688 7 1 -0.000017563 -0.000001449 -0.000012169 8 1 -0.000008766 0.000007316 -0.000001279 9 6 0.000203928 0.000125377 0.000269543 10 6 0.000369662 0.000072043 0.000258233 11 1 0.000027002 -0.000009517 0.000011110 12 1 0.000003713 -0.000011199 -0.000004778 13 16 -0.000776996 0.000057949 -0.000579538 14 8 -0.000705493 0.000109519 -0.000247451 15 1 0.000035478 0.000010591 0.000026904 16 1 0.000038031 0.000001807 0.000024977 17 1 0.000011774 0.000013219 0.000024331 18 1 0.000027018 0.000012458 0.000028913 19 8 0.000144161 -0.000344312 -0.000129870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776996 RMS 0.000198170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012306832 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 7.81121 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736428 -1.178795 -0.522478 2 6 0 1.620858 -1.546131 0.137153 3 6 0 0.746843 -0.565490 0.803959 4 6 0 1.126647 0.867565 0.690798 5 6 0 2.365463 1.180761 -0.041407 6 6 0 3.121972 0.224253 -0.613074 7 1 0 3.385852 -1.907135 -1.006452 8 1 0 1.323881 -2.591820 0.215587 9 6 0 -0.343203 -0.978824 1.473675 10 6 0 0.384800 1.859597 1.211764 11 1 0 2.637968 2.235055 -0.101919 12 1 0 4.035943 0.458359 -1.155806 13 16 0 -2.195999 -0.132340 -0.800260 14 8 0 -1.829392 1.228339 -0.829123 15 1 0 -0.541531 1.703487 1.746224 16 1 0 0.643395 2.905107 1.121216 17 1 0 -0.630157 -2.016533 1.562856 18 1 0 -1.003075 -0.319212 2.018249 19 8 0 -3.224490 -0.890418 -0.204524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468608 1.473157 0.000000 4 C 2.872459 2.525212 1.486843 0.000000 5 C 2.436504 2.832360 2.526651 1.472712 0.000000 6 C 1.457874 2.439352 2.876267 2.468857 1.346854 7 H 1.089249 2.133860 3.470154 3.960256 3.392287 8 H 2.129945 1.089868 2.187502 3.497437 3.922156 9 C 3.675424 2.442472 1.344457 2.486464 3.781025 10 C 4.215397 3.779102 2.485644 1.343827 2.440139 11 H 3.441067 3.922886 3.498574 2.186898 1.090622 12 H 2.184060 3.394459 3.963221 3.470072 2.134069 13 S 5.049858 4.176835 3.379564 3.776644 4.806976 14 O 5.170593 4.531622 3.538610 3.343423 4.268438 15 H 4.919306 4.221973 2.774172 2.143713 3.452460 16 H 4.874503 4.662332 3.486603 2.137843 2.700108 17 H 4.047754 2.705731 2.139528 3.487817 4.665843 18 H 4.601962 3.453821 2.144147 2.776018 4.223641 19 O 5.976353 4.901439 4.110244 4.777499 5.963553 6 7 8 9 10 6 C 0.000000 7 H 2.183391 0.000000 8 H 3.442394 2.492769 0.000000 9 C 4.220112 4.573691 2.638885 0.000000 10 C 3.673757 5.302364 4.657183 2.941975 0.000000 11 H 2.130461 4.305259 5.012620 4.658207 2.635051 12 H 1.088442 2.457740 4.305762 5.306278 4.571618 13 S 5.333199 5.860842 4.412543 3.052894 3.831002 14 O 5.056764 6.087808 5.062426 3.518977 3.076743 15 H 4.601703 6.003179 4.926690 2.703407 1.080790 16 H 4.042040 5.933441 5.612436 4.022751 1.080816 17 H 4.882034 4.768819 2.442202 1.080341 4.022162 18 H 4.922928 5.561744 3.718745 1.080314 2.706256 19 O 6.456546 6.735980 4.874314 3.335563 4.753465 11 12 13 14 15 11 H 0.000000 12 H 2.494326 0.000000 13 S 5.427658 6.269963 0.000000 14 O 4.636766 5.924672 1.409497 0.000000 15 H 3.715832 5.561060 3.548536 2.918349 0.000000 16 H 2.433793 4.762435 4.580428 3.567920 1.799604 17 H 5.614990 5.940429 3.403874 4.205820 3.725592 18 H 4.927127 6.005909 3.066264 3.344433 2.092446 19 O 6.644360 7.445672 1.409744 2.612576 4.210943 16 17 18 19 16 H 0.000000 17 H 5.102894 0.000000 18 H 3.729848 1.796483 0.000000 19 O 5.578901 3.335016 3.194007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6705654 0.5917383 0.5340892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2961180331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123773486367E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037939 -0.000043318 -0.000066095 2 6 -0.000008877 0.000022266 0.000017274 3 6 0.000139604 0.000051585 0.000143726 4 6 0.000226744 0.000036174 0.000153742 5 6 0.000210041 -0.000047446 0.000079130 6 6 0.000071914 -0.000069835 -0.000014457 7 1 -0.000016575 -0.000001112 -0.000010887 8 1 -0.000007929 0.000006846 -0.000000669 9 6 0.000196948 0.000113694 0.000258789 10 6 0.000339439 0.000064734 0.000232858 11 1 0.000024779 -0.000009084 0.000009870 12 1 0.000003100 -0.000010446 -0.000004526 13 16 -0.000735477 0.000061338 -0.000550635 14 8 -0.000664526 0.000105024 -0.000216650 15 1 0.000032757 0.000009631 0.000024202 16 1 0.000034691 0.000001657 0.000022068 17 1 0.000011689 0.000012038 0.000023525 18 1 0.000026298 0.000011005 0.000027854 19 8 0.000153320 -0.000314752 -0.000129119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735477 RMS 0.000186234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013532420 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 8.08057 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735165 -1.180451 -0.524837 2 6 0 1.620648 -1.545605 0.137736 3 6 0 0.751709 -0.563555 0.809148 4 6 0 1.134608 0.868732 0.696131 5 6 0 2.372669 1.179408 -0.038522 6 6 0 3.124770 0.221608 -0.613808 7 1 0 3.380754 -1.909798 -1.012372 8 1 0 1.320695 -2.590525 0.215179 9 6 0 -0.336226 -0.974976 1.483274 10 6 0 0.396548 1.862027 1.219944 11 1 0 2.648344 2.232940 -0.097707 12 1 0 4.038140 0.453876 -1.158356 13 16 0 -2.205054 -0.130998 -0.808074 14 8 0 -1.846806 1.231681 -0.834746 15 1 0 -0.528864 1.707518 1.756446 16 1 0 0.657753 2.906943 1.130395 17 1 0 -0.625344 -2.012045 1.572770 18 1 0 -0.993302 -0.313920 2.029460 19 8 0 -3.221940 -0.900118 -0.207055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872577 2.525285 1.486886 0.000000 5 C 2.436563 2.832365 2.526652 1.472762 0.000000 6 C 1.457902 2.439312 2.876231 2.468898 1.346845 7 H 1.089231 2.133860 3.470184 3.960352 3.392317 8 H 2.129944 1.089875 2.187499 3.497485 3.922169 9 C 3.675347 2.442426 1.344365 2.486404 3.780918 10 C 4.215455 3.779094 2.485627 1.343781 2.440237 11 H 3.441106 3.922880 3.498570 2.186925 1.090610 12 H 2.184059 3.394414 3.963188 3.470119 2.134062 13 S 5.058393 4.187083 3.397788 3.796766 4.823372 14 O 5.187377 4.547776 3.560553 3.371074 4.294260 15 H 4.919197 4.221780 2.773989 2.143588 3.452492 16 H 4.874651 4.662373 3.486601 2.137821 2.700311 17 H 4.047780 2.705802 2.139513 3.487807 4.665802 18 H 4.601823 3.453752 2.143955 2.775686 4.223308 19 O 5.972158 4.897570 4.115317 4.787910 5.970969 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442383 2.492813 0.000000 9 C 4.219960 4.573629 2.638836 0.000000 10 C 3.673802 5.302395 4.657126 2.941919 0.000000 11 H 2.130445 4.305266 5.012620 4.658098 2.635217 12 H 1.088451 2.457728 4.305750 5.306120 4.571694 13 S 5.345007 5.865759 4.418962 3.074914 3.854003 14 O 5.077955 6.101461 5.073920 3.538983 3.106723 15 H 4.601639 6.003036 4.926413 2.703239 1.080784 16 H 4.042208 5.933564 5.612421 4.022662 1.080785 17 H 4.881975 4.768882 2.442286 1.080329 4.022087 18 H 4.922619 5.561649 3.718754 1.080306 2.705873 19 O 6.457898 6.727820 4.865315 3.345170 4.770663 11 12 13 14 15 11 H 0.000000 12 H 2.494308 0.000000 13 S 5.445025 6.280306 0.000000 14 O 4.663917 5.944938 1.409236 0.000000 15 H 3.715993 5.561044 3.573027 2.945789 0.000000 16 H 2.434126 4.762660 4.602435 3.597374 1.799617 17 H 5.614928 5.940361 3.420853 4.220173 3.725344 18 H 4.926756 6.005588 3.090858 3.364674 2.091997 19 O 6.654941 7.446276 1.409548 2.613342 4.231756 16 17 18 19 16 H 0.000000 17 H 5.102791 0.000000 18 H 3.729378 1.796548 0.000000 19 O 5.597723 3.338633 3.211301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6618844 0.5886842 0.5320274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9780820386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000480 0.000095 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124650410342E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035586 -0.000041201 -0.000059555 2 6 -0.000006413 0.000019602 0.000020032 3 6 0.000132138 0.000044470 0.000138719 4 6 0.000210135 0.000031167 0.000141371 5 6 0.000193353 -0.000046170 0.000070871 6 6 0.000064947 -0.000065591 -0.000014309 7 1 -0.000015684 -0.000000802 -0.000009749 8 1 -0.000007135 0.000006364 -0.000000112 9 6 0.000191693 0.000102529 0.000250034 10 6 0.000310587 0.000058081 0.000208737 11 1 0.000022727 -0.000008663 0.000008767 12 1 0.000002544 -0.000009739 -0.000004290 13 16 -0.000698115 0.000065115 -0.000523965 14 8 -0.000626238 0.000100957 -0.000188142 15 1 0.000030100 0.000008748 0.000021636 16 1 0.000031513 0.000001566 0.000019327 17 1 0.000011750 0.000010878 0.000022943 18 1 0.000025741 0.000009623 0.000026943 19 8 0.000161940 -0.000286935 -0.000129259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698115 RMS 0.000175372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 81 Maximum DWI gradient std dev = 0.014900829 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 8.34993 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733916 -1.182127 -0.527117 2 6 0 1.620515 -1.545147 0.138461 3 6 0 0.756660 -0.561738 0.814478 4 6 0 1.142460 0.869802 0.701362 5 6 0 2.379730 1.178005 -0.035752 6 6 0 3.127483 0.218947 -0.614579 7 1 0 3.375687 -1.912449 -1.018182 8 1 0 1.317658 -2.589305 0.214991 9 6 0 -0.328996 -0.971313 1.493217 10 6 0 0.407992 1.864352 1.227732 11 1 0 2.658496 2.230779 -0.093702 12 1 0 4.040222 0.449409 -1.160963 13 16 0 -2.214161 -0.129483 -0.816059 14 8 0 -1.864285 1.235170 -0.839947 15 1 0 -0.516509 1.711422 1.766243 16 1 0 0.671637 2.908687 1.138931 17 1 0 -0.620172 -2.007759 1.583117 18 1 0 -0.983189 -0.308870 2.041166 19 8 0 -3.219046 -0.909767 -0.209708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468664 1.473207 0.000000 4 C 2.872683 2.525346 1.486924 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439273 2.876192 2.468933 1.346836 7 H 1.089213 2.133861 3.470212 3.960436 3.392345 8 H 2.129944 1.089882 2.187495 3.497523 3.922179 9 C 3.675271 2.442384 1.344278 2.486346 3.780807 10 C 4.215501 3.779075 2.485610 1.343740 2.440331 11 H 3.441143 3.922872 3.498559 2.186950 1.090597 12 H 2.184057 3.394369 3.963152 3.470160 2.134054 13 S 5.067052 4.197613 3.416324 3.816810 4.839653 14 O 5.204290 4.564129 3.582645 3.398476 4.319914 15 H 4.919084 4.221586 2.773818 2.143472 3.452523 16 H 4.874779 4.662397 3.486595 2.137801 2.700504 17 H 4.047797 2.705867 2.139497 3.487795 4.665751 18 H 4.601687 3.453685 2.143776 2.775378 4.222985 19 O 5.967637 4.893494 4.120233 4.797879 5.977905 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 C 4.219807 4.573569 2.638793 0.000000 10 C 3.673840 5.302411 4.657058 2.941874 0.000000 11 H 2.130430 4.305272 5.012618 4.657983 2.635379 12 H 1.088458 2.457716 4.305739 5.305957 4.571764 13 S 5.356787 5.870794 4.425781 3.097625 3.876615 14 O 5.099142 6.115274 5.085692 3.559400 3.135985 15 H 4.601573 6.002887 4.926134 2.703103 1.080779 16 H 4.042361 5.933664 5.612390 4.022584 1.080755 17 H 4.881906 4.768933 2.442365 1.080318 4.022022 18 H 4.922316 5.561553 3.718762 1.080300 2.705541 19 O 6.458820 6.719338 4.856223 3.355016 4.787209 11 12 13 14 15 11 H 0.000000 12 H 2.494292 0.000000 13 S 5.462181 6.290579 0.000000 14 O 4.690806 5.965205 1.408993 0.000000 15 H 3.716151 5.561026 3.597115 2.972464 0.000000 16 H 2.434450 4.762870 4.623883 3.625951 1.799626 17 H 5.614854 5.940280 3.438716 4.235049 3.725129 18 H 4.926392 6.005271 3.116280 3.385439 2.091638 19 O 6.664982 7.446423 1.409361 2.614065 4.251908 16 17 18 19 16 H 0.000000 17 H 5.102696 0.000000 18 H 3.728961 1.796612 0.000000 19 O 5.615767 3.342747 3.229019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6532356 0.5856674 0.5299816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6637029524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125472928232E-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033430 -0.000039343 -0.000053714 2 6 -0.000003987 0.000016986 0.000022571 3 6 0.000125300 0.000037568 0.000134535 4 6 0.000194701 0.000026325 0.000129801 5 6 0.000177934 -0.000044968 0.000063406 6 6 0.000058595 -0.000061694 -0.000014149 7 1 -0.000014877 -0.000000520 -0.000008738 8 1 -0.000006390 0.000005886 0.000000395 9 6 0.000187892 0.000091983 0.000242815 10 6 0.000283207 0.000052067 0.000185916 11 1 0.000020834 -0.000008252 0.000007785 12 1 0.000002046 -0.000009081 -0.000004069 13 16 -0.000664351 0.000069092 -0.000499054 14 8 -0.000590766 0.000097271 -0.000161979 15 1 0.000027536 0.000007945 0.000019234 16 1 0.000028511 0.000001515 0.000016759 17 1 0.000011927 0.000009756 0.000022537 18 1 0.000025326 0.000008318 0.000026150 19 8 0.000169991 -0.000260855 -0.000130200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664351 RMS 0.000165520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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 85 Maximum DWI gradient std dev = 0.016407514 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 8.61929 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732683 -1.183826 -0.529319 2 6 0 1.620470 -1.544769 0.139334 3 6 0 0.761701 -0.560052 0.819961 4 6 0 1.150183 0.870766 0.706478 5 6 0 2.386633 1.176551 -0.033099 6 6 0 3.130106 0.216270 -0.615385 7 1 0 3.370653 -1.915085 -1.023889 8 1 0 1.314787 -2.588171 0.215029 9 6 0 -0.321479 -0.967859 1.503542 10 6 0 0.419081 1.866562 1.235078 11 1 0 2.668402 2.228575 -0.089900 12 1 0 4.042188 0.444963 -1.163619 13 16 0 -2.223318 -0.127777 -0.824210 14 8 0 -1.881810 1.238814 -0.844706 15 1 0 -0.504527 1.715187 1.775543 16 1 0 0.684982 2.910337 1.146765 17 1 0 -0.614584 -2.003705 1.593962 18 1 0 -0.972703 -0.304087 2.053405 19 8 0 -3.215798 -0.919354 -0.212501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468688 1.473230 0.000000 4 C 2.872777 2.525397 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439234 2.876150 2.468964 1.346829 7 H 1.089195 2.133862 3.470235 3.960508 3.392371 8 H 2.129946 1.089889 2.187490 3.497551 3.922188 9 C 3.675196 2.442345 1.344198 2.486290 3.780692 10 C 4.215533 3.779044 2.485592 1.343703 2.440419 11 H 3.441177 3.922861 3.498542 2.186973 1.090584 12 H 2.184055 3.394325 3.963110 3.470197 2.134047 13 S 5.075840 4.208443 3.435185 3.836744 4.855799 14 O 5.221322 4.580681 3.604884 3.425582 4.345364 15 H 4.918963 4.221387 2.773659 2.143365 3.452553 16 H 4.874885 4.662405 3.486586 2.137782 2.700687 17 H 4.047805 2.705926 2.139480 3.487781 4.665690 18 H 4.601553 3.453622 2.143609 2.775092 4.222668 19 O 5.962780 4.889215 4.124994 4.807374 5.984333 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 C 4.219650 4.573509 2.638757 0.000000 10 C 3.673871 5.302411 4.656977 2.941844 0.000000 11 H 2.130416 4.305277 5.012614 4.657857 2.635538 12 H 1.088464 2.457705 4.305728 5.305789 4.571826 13 S 5.368531 5.875956 4.433029 3.121083 3.898760 14 O 5.120301 6.129238 5.097753 3.580267 3.164438 15 H 4.601505 6.002727 4.925850 2.703004 1.080773 16 H 4.042499 5.933740 5.612341 4.022519 1.080725 17 H 4.881825 4.768975 2.442443 1.080307 4.021969 18 H 4.922017 5.561456 3.718773 1.080294 2.705262 19 O 6.459292 6.710527 4.847054 3.365151 4.803037 11 12 13 14 15 11 H 0.000000 12 H 2.494279 0.000000 13 S 5.479100 6.300778 0.000000 14 O 4.717392 5.985454 1.408765 0.000000 15 H 3.716305 5.561004 3.620701 2.998257 0.000000 16 H 2.434768 4.763063 4.644683 3.653541 1.799632 17 H 5.614765 5.940182 3.457555 4.250517 3.724949 18 H 4.926031 6.004952 3.142577 3.406768 2.091379 19 O 6.674451 7.446096 1.409184 2.614746 4.271313 16 17 18 19 16 H 0.000000 17 H 5.102613 0.000000 18 H 3.728597 1.796674 0.000000 19 O 5.632958 3.347453 3.247208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6446175 0.5826901 0.5279544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3531187855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126246160925E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031460 -0.000037733 -0.000048483 2 6 -0.000001664 0.000014449 0.000024877 3 6 0.000118946 0.000030952 0.000131022 4 6 0.000180373 0.000021710 0.000118996 5 6 0.000163762 -0.000043825 0.000056715 6 6 0.000052851 -0.000058159 -0.000013966 7 1 -0.000014142 -0.000000271 -0.000007838 8 1 -0.000005698 0.000005414 0.000000849 9 6 0.000185239 0.000082158 0.000236709 10 6 0.000257408 0.000046651 0.000164487 11 1 0.000019101 -0.000007851 0.000006915 12 1 0.000001612 -0.000008476 -0.000003857 13 16 -0.000633678 0.000073175 -0.000475422 14 8 -0.000558161 0.000093777 -0.000138189 15 1 0.000025088 0.000007213 0.000016998 16 1 0.000025690 0.000001494 0.000014365 17 1 0.000012198 0.000008689 0.000022252 18 1 0.000025033 0.000007092 0.000025410 19 8 0.000177503 -0.000236459 -0.000131840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633678 RMS 0.000156602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018056464 at pt 191 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.88865 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731468 -1.185551 -0.531443 2 6 0 1.620518 -1.544479 0.140356 3 6 0 0.766837 -0.558510 0.825600 4 6 0 1.157757 0.871619 0.711463 5 6 0 2.393365 1.175047 -0.030565 6 6 0 3.132634 0.213581 -0.616223 7 1 0 3.365659 -1.917706 -1.029498 8 1 0 1.312093 -2.587135 0.215295 9 6 0 -0.313651 -0.964636 1.514274 10 6 0 0.429772 1.868653 1.241941 11 1 0 2.678047 2.226329 -0.086300 12 1 0 4.044037 0.440545 -1.166313 13 16 0 -2.232518 -0.125868 -0.832513 14 8 0 -1.899366 1.242620 -0.849015 15 1 0 -0.492975 1.718804 1.784287 16 1 0 0.697726 2.911891 1.153845 17 1 0 -0.608539 -1.999908 1.605349 18 1 0 -0.961822 -0.299594 2.066200 19 8 0 -3.212189 -0.928865 -0.215453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468709 1.473250 0.000000 4 C 2.872861 2.525439 1.486982 0.000000 5 C 2.436722 2.832371 2.526625 1.472889 0.000000 6 C 1.457974 2.439196 2.876104 2.468988 1.346822 7 H 1.089177 2.133863 3.470255 3.960569 3.392394 8 H 2.129949 1.089896 2.187486 3.497568 3.922194 9 C 3.675121 2.442311 1.344122 2.486237 3.780570 10 C 4.215550 3.779000 2.485574 1.343669 2.440504 11 H 3.441210 3.922847 3.498516 2.186996 1.090571 12 H 2.184052 3.394281 3.963063 3.470227 2.134041 13 S 5.084755 4.219576 3.454366 3.856528 4.871786 14 O 5.238463 4.597430 3.627264 3.452352 4.370580 15 H 4.918833 4.221183 2.773512 2.143266 3.452582 16 H 4.874970 4.662396 3.486575 2.137765 2.700860 17 H 4.047803 2.705978 2.139461 3.487764 4.665617 18 H 4.601420 3.453563 2.143452 2.774827 4.222354 19 O 5.957584 4.884736 4.129601 4.816362 5.990231 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 C 4.219490 4.573449 2.638730 0.000000 10 C 3.673894 5.302393 4.656881 2.941831 0.000000 11 H 2.130404 4.305282 5.012606 4.657720 2.635697 12 H 1.088470 2.457695 4.305718 5.305613 4.571880 13 S 5.380229 5.881247 4.440721 3.145313 3.920365 14 O 5.141414 6.143347 5.110112 3.601611 3.192005 15 H 4.601433 6.002553 4.925558 2.702945 1.080767 16 H 4.042622 5.933789 5.612273 4.022468 1.080697 17 H 4.881730 4.769006 2.442522 1.080297 4.021930 18 H 4.921718 5.561359 3.718788 1.080290 2.705039 19 O 6.459302 6.701385 4.837823 3.375612 4.818089 11 12 13 14 15 11 H 0.000000 12 H 2.494268 0.000000 13 S 5.495755 6.310894 0.000000 14 O 4.743641 6.005667 1.408553 0.000000 15 H 3.716459 5.560977 3.643689 3.023072 0.000000 16 H 2.435083 4.763242 4.664754 3.680055 1.799634 17 H 5.614660 5.940066 3.477428 4.266629 3.724808 18 H 4.925667 6.004629 3.169761 3.428686 2.091226 19 O 6.683324 7.445283 1.409015 2.615387 4.289899 16 17 18 19 16 H 0.000000 17 H 5.102544 0.000000 18 H 3.728288 1.796736 0.000000 19 O 5.649232 3.352827 3.265895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6360334 0.5797554 0.5259482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0465263118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 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) = -0.126974892933E-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029661 -0.000036348 -0.000043764 2 6 0.000000509 0.000012021 0.000026931 3 6 0.000112946 0.000024704 0.000128019 4 6 0.000167086 0.000017377 0.000108961 5 6 0.000150782 -0.000042735 0.000050728 6 6 0.000047700 -0.000054992 -0.000013729 7 1 -0.000013471 -0.000000055 -0.000007031 8 1 -0.000005064 0.000004956 0.000001249 9 6 0.000183411 0.000073130 0.000231254 10 6 0.000233279 0.000041781 0.000144497 11 1 0.000017517 -0.000007463 0.000006144 12 1 0.000001239 -0.000007924 -0.000003654 13 16 -0.000605472 0.000077184 -0.000452619 14 8 -0.000528401 0.000090398 -0.000116751 15 1 0.000022769 0.000006551 0.000014934 16 1 0.000023059 0.000001479 0.000012151 17 1 0.000012522 0.000007697 0.000022031 18 1 0.000024828 0.000005953 0.000024695 19 8 0.000184421 -0.000213713 -0.000134046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605472 RMS 0.000148515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 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 95 Maximum DWI gradient std dev = 0.019830629 at pt 191 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 9.15800 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730274 -1.187302 -0.533489 2 6 0 1.620664 -1.544283 0.141527 3 6 0 0.772066 -0.557122 0.831393 4 6 0 1.165165 0.872356 0.716305 5 6 0 2.399917 1.173491 -0.028151 6 6 0 3.135066 0.210878 -0.617087 7 1 0 3.360707 -1.920311 -1.035006 8 1 0 1.309583 -2.586205 0.215786 9 6 0 -0.305502 -0.961654 1.525422 10 6 0 0.440027 1.870621 1.248287 11 1 0 2.687419 2.224043 -0.082900 12 1 0 4.045770 0.436158 -1.169033 13 16 0 -2.241749 -0.123747 -0.840946 14 8 0 -1.916945 1.246590 -0.852870 15 1 0 -0.481899 1.722266 1.792426 16 1 0 0.709824 2.913350 1.160135 17 1 0 -0.602008 -1.996383 1.617299 18 1 0 -0.950537 -0.295404 2.079552 19 8 0 -3.208214 -0.938290 -0.218582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468726 1.473269 0.000000 4 C 2.872933 2.525470 1.487004 0.000000 5 C 2.436769 2.832370 2.526605 1.472925 0.000000 6 C 1.457996 2.439159 2.876054 2.469008 1.346816 7 H 1.089159 2.133864 3.470272 3.960617 3.392415 8 H 2.129955 1.089903 2.187481 3.497574 3.922199 9 C 3.675046 2.442281 1.344052 2.486187 3.780439 10 C 4.215549 3.778941 2.485556 1.343638 2.440585 11 H 3.441241 3.922832 3.498483 2.187017 1.090557 12 H 2.184049 3.394238 3.963010 3.470253 2.134035 13 S 5.093790 4.231006 3.473847 3.876122 4.887589 14 O 5.255710 4.614377 3.649781 3.478759 4.395543 15 H 4.918691 4.220969 2.773377 2.143175 3.452610 16 H 4.875031 4.662369 3.486563 2.137750 2.701027 17 H 4.047790 2.706025 2.139440 3.487744 4.665529 18 H 4.601286 3.453508 2.143306 2.774581 4.222038 19 O 5.952044 4.880059 4.134050 4.824821 5.995583 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492991 0.000000 9 C 4.219322 4.573390 2.638714 0.000000 10 C 3.673909 5.302355 4.656768 2.941836 0.000000 11 H 2.130394 4.305286 5.012597 4.657568 2.635856 12 H 1.088475 2.457686 4.305708 5.305425 4.571926 13 S 5.391867 5.886664 4.448858 3.170306 3.941361 14 O 5.162471 6.157600 5.122775 3.623447 3.218632 15 H 4.601356 6.002362 4.925254 2.702931 1.080760 16 H 4.042731 5.933810 5.612184 4.022435 1.080669 17 H 4.881619 4.769027 2.442603 1.080288 4.021907 18 H 4.921416 5.561261 3.718809 1.080287 2.704872 19 O 6.458839 6.691909 4.828539 3.386419 4.832324 11 12 13 14 15 11 H 0.000000 12 H 2.494261 0.000000 13 S 5.512119 6.320921 0.000000 14 O 4.769532 6.025839 1.408355 0.000000 15 H 3.716612 5.560944 3.665990 3.046837 0.000000 16 H 2.435397 4.763406 4.684023 3.705428 1.799633 17 H 5.614535 5.939928 3.498355 4.283418 3.724708 18 H 4.925295 6.004296 3.197812 3.451201 2.091185 19 O 6.691581 7.443975 1.408855 2.615989 4.307610 16 17 18 19 16 H 0.000000 17 H 5.102488 0.000000 18 H 3.728033 1.796798 0.000000 19 O 5.664540 3.358918 3.285091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274914 0.5768665 0.5239652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7441634008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000466 0.000056 0.000387 Rot= 1.000000 0.000020 -0.000058 0.000055 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) = -0.127663443784E-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=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028015 -0.000035171 -0.000039465 2 6 0.000002476 0.000009725 0.000028728 3 6 0.000107177 0.000018893 0.000125344 4 6 0.000154760 0.000013379 0.000099673 5 6 0.000138917 -0.000041690 0.000045378 6 6 0.000043116 -0.000052170 -0.000013425 7 1 -0.000012851 0.000000124 -0.000006302 8 1 -0.000004488 0.000004519 0.000001600 9 6 0.000182045 0.000064966 0.000226011 10 6 0.000210887 0.000037402 0.000125966 11 1 0.000016078 -0.000007091 0.000005463 12 1 0.000000928 -0.000007427 -0.000003454 13 16 -0.000579083 0.000080980 -0.000430175 14 8 -0.000501394 0.000087020 -0.000097596 15 1 0.000020596 0.000005952 0.000013038 16 1 0.000020625 0.000001452 0.000010120 17 1 0.000012866 0.000006799 0.000021824 18 1 0.000024672 0.000004908 0.000023961 19 8 0.000190690 -0.000192572 -0.000136689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579083 RMS 0.000141138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 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 107 Maximum DWI gradient std dev = 0.021714215 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 9.42735 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729103 -1.189084 -0.535452 2 6 0 1.620907 -1.544186 0.142844 3 6 0 0.777385 -0.555891 0.837332 4 6 0 1.172394 0.872978 0.720992 5 6 0 2.406283 1.171883 -0.025855 6 6 0 3.137404 0.208160 -0.617971 7 1 0 3.355804 -1.922904 -1.040410 8 1 0 1.307257 -2.585388 0.216499 9 6 0 -0.297031 -0.958919 1.536973 10 6 0 0.449821 1.872466 1.254096 11 1 0 2.696512 2.221717 -0.079693 12 1 0 4.047396 0.431799 -1.171765 13 16 0 -2.250994 -0.121411 -0.849478 14 8 0 -1.934546 1.250727 -0.856279 15 1 0 -0.471330 1.725570 1.799926 16 1 0 0.721246 2.914716 1.165614 17 1 0 -0.594985 -1.993138 1.629810 18 1 0 -0.938854 -0.291519 2.093440 19 8 0 -3.203870 -0.947623 -0.221906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468739 1.473286 0.000000 4 C 2.872994 2.525491 1.487022 0.000000 5 C 2.436815 2.832368 2.526579 1.472958 0.000000 6 C 1.458016 2.439123 2.875999 2.469022 1.346811 7 H 1.089140 2.133866 3.470285 3.960653 3.392435 8 H 2.129962 1.089909 2.187477 3.497570 3.922203 9 C 3.674970 2.442257 1.343986 2.486138 3.780298 10 C 4.215531 3.778867 2.485539 1.343610 2.440663 11 H 3.441271 3.922815 3.498441 2.187037 1.090543 12 H 2.184045 3.394195 3.962950 3.470274 2.134030 13 S 5.102931 4.242712 3.493590 3.895480 4.903182 14 O 5.273067 4.631526 3.672431 3.504789 4.420251 15 H 4.918534 4.220744 2.773255 2.143091 3.452637 16 H 4.875068 4.662323 3.486550 2.137736 2.701187 17 H 4.047768 2.706068 2.139416 3.487722 4.665426 18 H 4.601152 3.453458 2.143169 2.774353 4.221717 19 O 5.946157 4.875182 4.138336 4.832735 6.000380 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442337 2.493040 0.000000 9 C 4.219147 4.573332 2.638710 0.000000 10 C 3.673915 5.302294 4.656636 2.941861 0.000000 11 H 2.130385 4.305290 5.012586 4.657398 2.636018 12 H 1.088479 2.457678 4.305700 5.305224 4.571965 13 S 5.403429 5.892199 4.457425 3.196019 3.961687 14 O 5.183475 6.172004 5.135749 3.645771 3.244294 15 H 4.601274 6.002151 4.924934 2.702963 1.080753 16 H 4.042825 5.933801 5.612073 4.022418 1.080642 17 H 4.881492 4.769039 2.442690 1.080280 4.021899 18 H 4.921108 5.561161 3.718838 1.080285 2.704763 19 O 6.457899 6.682098 4.819205 3.397572 4.845713 11 12 13 14 15 11 H 0.000000 12 H 2.494256 0.000000 13 S 5.528167 6.330847 0.000000 14 O 4.795060 6.045974 1.408172 0.000000 15 H 3.716767 5.560906 3.687531 3.069511 0.000000 16 H 2.435716 4.763558 4.702432 3.729630 1.799627 17 H 5.614389 5.939768 3.520312 4.300898 3.724651 18 H 4.924911 6.003951 3.226672 3.474300 2.091262 19 O 6.699212 7.442170 1.408703 2.616554 4.324412 16 17 18 19 16 H 0.000000 17 H 5.102448 0.000000 18 H 3.727832 1.796860 0.000000 19 O 5.678856 3.365744 3.304784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6190040 0.5740267 0.5220074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4462884133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -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) = -0.128315548096E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026501 -0.000034180 -0.000035501 2 6 0.000004202 0.000007584 0.000030259 3 6 0.000101535 0.000013600 0.000122802 4 6 0.000143300 0.000009767 0.000091096 5 6 0.000128094 -0.000040680 0.000040592 6 6 0.000039059 -0.000049679 -0.000013036 7 1 -0.000012272 0.000000268 -0.000005633 8 1 -0.000003971 0.000004107 0.000001903 9 6 0.000180758 0.000057707 0.000220571 10 6 0.000190257 0.000033460 0.000108890 11 1 0.000014770 -0.000006738 0.000004860 12 1 0.000000673 -0.000006982 -0.000003256 13 16 -0.000553844 0.000084418 -0.000407642 14 8 -0.000477001 0.000083509 -0.000080585 15 1 0.000018579 0.000005414 0.000011306 16 1 0.000018390 0.000001398 0.000008271 17 1 0.000013191 0.000006009 0.000021579 18 1 0.000024522 0.000003963 0.000023171 19 8 0.000196260 -0.000172942 -0.000139648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553844 RMS 0.000134334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 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 115 Maximum DWI gradient std dev = 0.023695035 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 9.69670 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727956 -1.190901 -0.537329 2 6 0 1.621244 -1.544191 0.144305 3 6 0 0.782783 -0.554816 0.843402 4 6 0 1.179435 0.873486 0.725513 5 6 0 2.412464 1.170223 -0.023676 6 6 0 3.139651 0.205425 -0.618867 7 1 0 3.350953 -1.925490 -1.045700 8 1 0 1.305112 -2.584685 0.217430 9 6 0 -0.288253 -0.956426 1.548898 10 6 0 0.459141 1.874189 1.259355 11 1 0 2.705328 2.219353 -0.076677 12 1 0 4.048922 0.427465 -1.174493 13 16 0 -2.260228 -0.118861 -0.858069 14 8 0 -1.952182 1.255030 -0.859252 15 1 0 -0.461287 1.728720 1.806770 16 1 0 0.731982 2.915992 1.170278 17 1 0 -0.587481 -1.990169 1.642856 18 1 0 -0.926791 -0.287930 2.107821 19 8 0 -3.199153 -0.956862 -0.225444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468749 1.473301 0.000000 4 C 2.873044 2.525502 1.487036 0.000000 5 C 2.436859 2.832365 2.526547 1.472989 0.000000 6 C 1.458036 2.439088 2.875938 2.469030 1.346806 7 H 1.089122 2.133868 3.470295 3.960676 3.392452 8 H 2.129972 1.089915 2.187473 3.497555 3.922205 9 C 3.674893 2.442239 1.343925 2.486092 3.780145 10 C 4.215492 3.778775 2.485523 1.343583 2.440739 11 H 3.441300 3.922797 3.498390 2.187056 1.090529 12 H 2.184041 3.394153 3.962882 3.470290 2.134025 13 S 5.112155 4.254662 3.513542 3.914559 4.918537 14 O 5.290549 4.648886 3.695214 3.530450 4.444718 15 H 4.918359 4.220506 2.773143 2.143014 3.452665 16 H 4.875080 4.662257 3.486536 2.137723 2.701344 17 H 4.047735 2.706108 2.139390 3.487697 4.665306 18 H 4.601016 3.453414 2.143041 2.774140 4.221388 19 O 5.939922 4.870103 4.142450 4.840096 6.004619 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442331 2.493090 0.000000 9 C 4.218961 4.573275 2.638721 0.000000 10 C 3.673911 5.302208 4.656483 2.941906 0.000000 11 H 2.130379 4.305295 5.012573 4.657209 2.636186 12 H 1.088483 2.457671 4.305693 5.305007 4.571997 13 S 5.414894 5.897836 4.466390 3.222374 3.981294 14 O 5.204442 6.186575 5.149041 3.668567 3.268996 15 H 4.601184 6.001917 4.924594 2.703044 1.080746 16 H 4.042905 5.933760 5.611938 4.022419 1.080616 17 H 4.881346 4.769043 2.442785 1.080273 4.021909 18 H 4.920790 5.561059 3.718878 1.080283 2.704711 19 O 6.456480 6.671952 4.809819 3.409051 4.858250 11 12 13 14 15 11 H 0.000000 12 H 2.494255 0.000000 13 S 5.543877 6.340660 0.000000 14 O 4.820243 6.066093 1.408002 0.000000 15 H 3.716926 5.560861 3.708250 3.091088 0.000000 16 H 2.436041 4.763697 4.719941 3.752668 1.799618 17 H 5.614219 5.939583 3.543233 4.319058 3.724638 18 H 4.924509 6.003590 3.256247 3.497953 2.091460 19 O 6.706219 7.439869 1.408560 2.617082 4.340295 16 17 18 19 16 H 0.000000 17 H 5.102423 0.000000 18 H 3.727684 1.796925 0.000000 19 O 5.692175 3.373292 3.324940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105873 0.5712392 0.5200763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1531588063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 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) = -0.128934270379E-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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 -0.000025096 -0.000033346 -0.000031783 2 6 0.000005661 0.000005611 0.000031506 3 6 0.000095928 0.000008884 0.000120205 4 6 0.000132612 0.000006584 0.000083156 5 6 0.000118220 -0.000039693 0.000036295 6 6 0.000035495 -0.000047501 -0.000012541 7 1 -0.000011723 0.000000373 -0.000005012 8 1 -0.000003511 0.000003723 0.000002163 9 6 0.000179169 0.000051369 0.000214564 10 6 0.000171390 0.000029909 0.000093250 11 1 0.000013583 -0.000006407 0.000004321 12 1 0.000000469 -0.000006589 -0.000003055 13 16 -0.000529125 0.000087360 -0.000384617 14 8 -0.000455020 0.000079758 -0.000065536 15 1 0.000016724 0.000004928 0.000009728 16 1 0.000016354 0.000001306 0.000006603 17 1 0.000013460 0.000005338 0.000021255 18 1 0.000024338 0.000003122 0.000022298 19 8 0.000201073 -0.000154730 -0.000142803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529125 RMS 0.000127962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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 121 Maximum DWI gradient std dev = 0.025763765 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 9.96605 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726835 -1.192758 -0.539114 2 6 0 1.621668 -1.544298 0.145904 3 6 0 0.788249 -0.553891 0.849583 4 6 0 1.186286 0.873885 0.729862 5 6 0 2.418465 1.168510 -0.021612 6 6 0 3.141814 0.202667 -0.619768 7 1 0 3.346158 -1.928080 -1.050861 8 1 0 1.303136 -2.584098 0.218572 9 6 0 -0.279197 -0.954160 1.561150 10 6 0 0.467989 1.875797 1.264065 11 1 0 2.713876 2.216949 -0.073845 12 1 0 4.050362 0.423145 -1.177202 13 16 0 -2.269427 -0.116102 -0.866678 14 8 0 -1.969878 1.259499 -0.861805 15 1 0 -0.451771 1.731724 1.812954 16 1 0 0.742039 2.917183 1.174141 17 1 0 -0.579529 -1.987459 1.656388 18 1 0 -0.914384 -0.284618 2.122630 19 8 0 -3.194064 -0.966013 -0.229216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468754 1.473316 0.000000 4 C 2.873083 2.525505 1.487048 0.000000 5 C 2.436901 2.832362 2.526510 1.473018 0.000000 6 C 1.458055 2.439054 2.875872 2.469033 1.346802 7 H 1.089103 2.133870 3.470301 3.960686 3.392468 8 H 2.129985 1.089921 2.187470 3.497530 3.922208 9 C 3.674815 2.442227 1.343869 2.486047 3.779979 10 C 4.215432 3.778665 2.485507 1.343559 2.440815 11 H 3.441329 3.922778 3.498330 2.187075 1.090514 12 H 2.184038 3.394111 3.962807 3.470301 2.134021 13 S 5.121437 4.266812 3.533637 3.933314 4.933629 14 O 5.308183 4.666472 3.718131 3.555766 4.468978 15 H 4.918166 4.220252 2.773043 2.142944 3.452694 16 H 4.875066 4.662171 3.486521 2.137711 2.701497 17 H 4.047693 2.706145 2.139361 3.487670 4.665168 18 H 4.600878 3.453375 2.142922 2.773940 4.221047 19 O 5.933337 4.864813 4.146380 4.846908 6.008308 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 C 4.218763 4.573218 2.638748 0.000000 10 C 3.673898 5.302096 4.656306 2.941972 0.000000 11 H 2.130374 4.305301 5.012559 4.656997 2.636360 12 H 1.088486 2.457667 4.305688 5.304773 4.572021 13 S 5.426242 5.903557 4.475709 3.249262 4.000146 14 O 5.225407 6.201342 5.162661 3.691802 3.292772 15 H 4.601087 6.001656 4.924233 2.703175 1.080738 16 H 4.042972 5.933688 5.611777 4.022437 1.080590 17 H 4.881181 4.769040 2.442891 1.080267 4.021934 18 H 4.920461 5.560956 3.718930 1.080282 2.704714 19 O 6.454587 6.661470 4.800366 3.420818 4.869949 11 12 13 14 15 11 H 0.000000 12 H 2.494259 0.000000 13 S 5.559228 6.350349 0.000000 14 O 4.845116 6.086235 1.407846 0.000000 15 H 3.717092 5.560811 3.728104 3.111589 0.000000 16 H 2.436377 4.763826 4.736527 3.774585 1.799606 17 H 5.614024 5.939371 3.567014 4.337868 3.724668 18 H 4.924084 6.003209 3.286411 3.522104 2.091780 19 O 6.712610 7.437078 1.408425 2.617575 4.355274 16 17 18 19 16 H 0.000000 17 H 5.102413 0.000000 18 H 3.727586 1.796992 0.000000 19 O 5.704518 3.381515 3.345507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6022606 0.5685070 0.5181725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8650143607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 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) = -0.129521974849E-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=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023767 -0.000032644 -0.000028240 2 6 0.000006827 0.000003819 0.000032469 3 6 0.000090297 0.000004795 0.000117353 4 6 0.000122610 0.000003853 0.000075792 5 6 0.000109204 -0.000038722 0.000032414 6 6 0.000032379 -0.000045606 -0.000011930 7 1 -0.000011190 0.000000442 -0.000004422 8 1 -0.000003108 0.000003373 0.000002381 9 6 0.000176930 0.000045942 0.000207709 10 6 0.000154239 0.000026716 0.000078989 11 1 0.000012505 -0.000006098 0.000003836 12 1 0.000000310 -0.000006246 -0.000002849 13 16 -0.000504384 0.000089705 -0.000360767 14 8 -0.000435218 0.000075618 -0.000052221 15 1 0.000015032 0.000004494 0.000008294 16 1 0.000014515 0.000001173 0.000005113 17 1 0.000013640 0.000004789 0.000020820 18 1 0.000024073 0.000002392 0.000021323 19 8 0.000205105 -0.000137794 -0.000146063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504384 RMS 0.000121889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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 19 Maximum DWI gradient std dev = 0.027927442 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.23540 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725740 -1.194662 -0.540798 2 6 0 1.622170 -1.544505 0.147635 3 6 0 0.793765 -0.553106 0.855851 4 6 0 1.192948 0.874182 0.734031 5 6 0 2.424295 1.166742 -0.019660 6 6 0 3.143902 0.199878 -0.620663 7 1 0 3.341425 -1.930687 -1.055877 8 1 0 1.301312 -2.583623 0.219920 9 6 0 -0.269900 -0.952097 1.573669 10 6 0 0.476378 1.877300 1.268233 11 1 0 2.722172 2.214503 -0.071194 12 1 0 4.051730 0.418824 -1.179877 13 16 0 -2.278558 -0.113141 -0.875255 14 8 0 -1.987675 1.264133 -0.863954 15 1 0 -0.442772 1.734595 1.818485 16 1 0 0.751446 2.918299 1.177226 17 1 0 -0.571176 -1.984984 1.670339 18 1 0 -0.901679 -0.281550 2.137787 19 8 0 -3.188598 -0.975087 -0.233243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468755 1.473329 0.000000 4 C 2.873110 2.525498 1.487056 0.000000 5 C 2.436942 2.832359 2.526465 1.473045 0.000000 6 C 1.458074 2.439021 2.875799 2.469030 1.346799 7 H 1.089085 2.133873 3.470303 3.960684 3.392483 8 H 2.130000 1.089927 2.187467 3.497495 3.922210 9 C 3.674735 2.442223 1.343816 2.486003 3.779798 10 C 4.215350 3.778535 2.485491 1.343536 2.440890 11 H 3.441358 3.922758 3.498260 2.187093 1.090499 12 H 2.184035 3.394070 3.962723 3.470308 2.134017 13 S 5.130746 4.279111 3.553796 3.951704 4.948432 14 O 5.326010 4.684308 3.741189 3.580779 4.493083 15 H 4.917951 4.219980 2.772953 2.142879 3.452725 16 H 4.875027 4.662064 3.486506 2.137700 2.701650 17 H 4.047641 2.706181 2.139329 3.487640 4.665011 18 H 4.600735 3.453343 2.142810 2.773753 4.220691 19 O 5.926398 4.859300 4.150109 4.853180 6.011457 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442324 2.493199 0.000000 9 C 4.218553 4.573163 2.638792 0.000000 10 C 3.673875 5.301956 4.656104 2.942058 0.000000 11 H 2.130373 4.305308 5.012545 4.656762 2.636544 12 H 1.088489 2.457664 4.305684 5.304520 4.572039 13 S 5.437451 5.909340 4.485327 3.276551 4.018218 14 O 5.246419 6.216350 5.176625 3.715432 3.315683 15 H 4.600982 6.001366 4.923845 2.703356 1.080730 16 H 4.043027 5.933582 5.611589 4.022472 1.080566 17 H 4.880996 4.769030 2.443010 1.080263 4.021976 18 H 4.920117 5.560852 3.718995 1.080281 2.704773 19 O 6.452224 6.650646 4.790828 3.432820 4.880839 11 12 13 14 15 11 H 0.000000 12 H 2.494267 0.000000 13 S 5.574204 6.359901 0.000000 14 O 4.869736 6.106453 1.407702 0.000000 15 H 3.717267 5.560754 3.747063 3.131061 0.000000 16 H 2.436728 4.763946 4.752182 3.795453 1.799590 17 H 5.613802 5.939132 3.591518 4.357278 3.724742 18 H 4.923635 6.002806 3.317014 3.546684 2.092222 19 O 6.718403 7.433805 1.408297 2.618037 4.369385 16 17 18 19 16 H 0.000000 17 H 5.102418 0.000000 18 H 3.727537 1.797061 0.000000 19 O 5.715927 3.390341 3.366418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5940452 0.5658329 0.5162959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5820710634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000444 0.000013 0.000373 Rot= 1.000000 0.000043 -0.000058 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) = -0.130080362964E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 -0.000022482 -0.000032053 -0.000024812 2 6 0.000007688 0.000002211 0.000033138 3 6 0.000084602 0.000001365 0.000114088 4 6 0.000113212 0.000001584 0.000068913 5 6 0.000100957 -0.000037754 0.000028878 6 6 0.000029671 -0.000043966 -0.000011194 7 1 -0.000010663 0.000000473 -0.000003854 8 1 -0.000002756 0.000003056 0.000002561 9 6 0.000173749 0.000041393 0.000199812 10 6 0.000138737 0.000023858 0.000066049 11 1 0.000011522 -0.000005813 0.000003394 12 1 0.000000195 -0.000005949 -0.000002634 13 16 -0.000479190 0.000091389 -0.000335887 14 8 -0.000417339 0.000070953 -0.000040389 15 1 0.000013501 0.000004108 0.000006992 16 1 0.000012867 0.000001004 0.000003794 17 1 0.000013702 0.000004357 0.000020250 18 1 0.000023696 0.000001773 0.000020235 19 8 0.000208332 -0.000121989 -0.000149336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479190 RMS 0.000116005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 21 Maximum DWI gradient std dev = 0.030201094 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.50475 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724674 -1.196623 -0.542373 2 6 0 1.622737 -1.544811 0.149492 3 6 0 0.799313 -0.552447 0.862177 4 6 0 1.199426 0.874385 0.738017 5 6 0 2.429969 1.164918 -0.017819 6 6 0 3.145928 0.197045 -0.621543 7 1 0 3.336757 -1.933327 -1.060723 8 1 0 1.299621 -2.583256 0.221466 9 6 0 -0.260412 -0.950208 1.586386 10 6 0 0.484332 1.878709 1.271875 11 1 0 2.730239 2.212010 -0.068723 12 1 0 4.053047 0.414481 -1.182499 13 16 0 -2.287590 -0.109990 -0.883754 14 8 0 -2.005622 1.268932 -0.865711 15 1 0 -0.434266 1.737354 1.823379 16 1 0 0.760246 2.919346 1.179570 17 1 0 -0.562486 -1.982710 1.684631 18 1 0 -0.888736 -0.278687 2.153196 19 8 0 -3.182751 -0.984101 -0.237549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468751 1.473340 0.000000 4 C 2.873126 2.525483 1.487063 0.000000 5 C 2.436982 2.832357 2.526415 1.473070 0.000000 6 C 1.458092 2.438989 2.875720 2.469021 1.346795 7 H 1.089067 2.133876 3.470301 3.960668 3.392497 8 H 2.130019 1.089933 2.187465 3.497449 3.922213 9 C 3.674652 2.442226 1.343767 2.485959 3.779600 10 C 4.215245 3.778386 2.485475 1.343514 2.440965 11 H 3.441388 3.922739 3.498181 2.187112 1.090484 12 H 2.184032 3.394029 3.962630 3.470310 2.134014 13 S 5.140048 4.291499 3.573936 3.969687 4.962922 14 O 5.344082 4.702423 3.764397 3.605543 4.517102 15 H 4.917713 4.219688 2.772872 2.142820 3.452758 16 H 4.874963 4.661936 3.486490 2.137689 2.701803 17 H 4.047580 2.706217 2.139294 3.487607 4.664835 18 H 4.600589 3.453316 2.142705 2.773576 4.220320 19 O 5.919100 4.853546 4.153620 4.858927 6.014082 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 C 4.218328 4.573110 2.638855 0.000000 10 C 3.673843 5.301788 4.655877 2.942164 0.000000 11 H 2.130373 4.305316 5.012530 4.656501 2.636739 12 H 1.088492 2.457663 4.305683 5.304247 4.572050 13 S 5.448499 5.915163 4.495179 3.304089 4.035494 14 O 5.267545 6.231654 5.190948 3.739400 3.337809 15 H 4.600868 6.001046 4.923430 2.703586 1.080722 16 H 4.043070 5.933444 5.611375 4.022522 1.080544 17 H 4.880790 4.769015 2.443144 1.080260 4.022033 18 H 4.919757 5.560746 3.719076 1.080280 2.704884 19 O 6.449398 6.639475 4.781176 3.444989 4.890965 11 12 13 14 15 11 H 0.000000 12 H 2.494279 0.000000 13 S 5.588790 6.369301 0.000000 14 O 4.894177 6.126820 1.407571 0.000000 15 H 3.717451 5.560690 3.765111 3.149569 0.000000 16 H 2.437096 4.764059 4.766916 3.815372 1.799571 17 H 5.613552 5.938865 3.616582 4.377221 3.724857 18 H 4.923157 6.002380 3.347883 3.571605 2.092783 19 O 6.723621 7.430057 1.408178 2.618469 4.382683 16 17 18 19 16 H 0.000000 17 H 5.102436 0.000000 18 H 3.727533 1.797132 0.000000 19 O 5.726461 3.399674 3.387592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5859639 0.5632194 0.5144461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3045275675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 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) = -0.130610572421E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021213 -0.000031547 -0.000021458 2 6 0.000008241 0.000000789 0.000033512 3 6 0.000078829 -0.000001401 0.000110294 4 6 0.000104358 -0.000000221 0.000062446 5 6 0.000093391 -0.000036779 0.000025626 6 6 0.000027337 -0.000042551 -0.000010327 7 1 -0.000010131 0.000000467 -0.000003300 8 1 -0.000002456 0.000002775 0.000002702 9 6 0.000169418 0.000037666 0.000190788 10 6 0.000124790 0.000021318 0.000054350 11 1 0.000010626 -0.000005551 0.000002988 12 1 0.000000117 -0.000005694 -0.000002408 13 16 -0.000453277 0.000092413 -0.000309907 14 8 -0.000401119 0.000065595 -0.000029782 15 1 0.000012124 0.000003768 0.000005812 16 1 0.000011402 0.000000807 0.000002639 17 1 0.000013624 0.000004034 0.000019535 18 1 0.000023179 0.000001267 0.000019039 19 8 0.000210762 -0.000107154 -0.000152549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453277 RMS 0.000110232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 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 23 Maximum DWI gradient std dev = 0.032617963 at pt 286 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.77410 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723637 -1.198650 -0.543825 2 6 0 1.623355 -1.545211 0.151469 3 6 0 0.804872 -0.551898 0.868529 4 6 0 1.205728 0.874506 0.741811 5 6 0 2.435502 1.163032 -0.016089 6 6 0 3.147906 0.194157 -0.622398 7 1 0 3.332160 -1.936021 -1.065371 8 1 0 1.298037 -2.582992 0.223205 9 6 0 -0.250788 -0.948456 1.599222 10 6 0 0.491881 1.880040 1.275006 11 1 0 2.738103 2.209464 -0.066429 12 1 0 4.054334 0.410094 -1.185051 13 16 0 -2.296485 -0.106659 -0.892125 14 8 0 -2.023782 1.273895 -0.867080 15 1 0 -0.426224 1.740022 1.827656 16 1 0 0.768491 2.920336 1.181211 17 1 0 -0.553534 -1.980597 1.699175 18 1 0 -0.875618 -0.275982 2.168755 19 8 0 -3.176517 -0.993079 -0.242160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468743 1.473351 0.000000 4 C 2.873131 2.525459 1.487068 0.000000 5 C 2.437021 2.832356 2.526359 1.473093 0.000000 6 C 1.458111 2.438959 2.875634 2.469007 1.346793 7 H 1.089048 2.133880 3.470296 3.960641 3.392509 8 H 2.130040 1.089939 2.187464 3.497393 3.922216 9 C 3.674568 2.442237 1.343722 2.485917 3.779387 10 C 4.215117 3.778216 2.485459 1.343493 2.441042 11 H 3.441418 3.922720 3.498093 2.187131 1.090469 12 H 2.184029 3.393989 3.962528 3.470307 2.134012 13 S 5.149309 4.303914 3.593961 3.987221 4.977073 14 O 5.362458 4.720848 3.787762 3.630121 4.541111 15 H 4.917452 4.219376 2.772799 2.142766 3.452794 16 H 4.874874 4.661789 3.486474 2.137679 2.701957 17 H 4.047510 2.706253 2.139257 3.487572 4.664640 18 H 4.600439 3.453296 2.142606 2.773408 4.219931 19 O 5.911436 4.847532 4.156889 4.864169 6.016201 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442326 2.493322 0.000000 9 C 4.218089 4.573057 2.638937 0.000000 10 C 3.673801 5.301591 4.655623 2.942289 0.000000 11 H 2.130377 4.305326 5.012515 4.656214 2.636946 12 H 1.088494 2.457664 4.305685 5.303952 4.572056 13 S 5.459362 5.920999 4.505194 3.331713 4.051965 14 O 5.288862 6.247318 5.205648 3.763641 3.359242 15 H 4.600746 6.000695 4.922985 2.703863 1.080714 16 H 4.043103 5.933274 5.611133 4.022588 1.080522 17 H 4.880564 4.768995 2.443293 1.080259 4.022105 18 H 4.919381 5.560638 3.719171 1.080278 2.705046 19 O 6.446118 6.627947 4.771375 3.457248 4.900383 11 12 13 14 15 11 H 0.000000 12 H 2.494296 0.000000 13 S 5.602971 6.378538 0.000000 14 O 4.918524 6.147418 1.407453 0.000000 15 H 3.717647 5.560621 3.782237 3.167186 0.000000 16 H 2.437482 4.764166 4.780743 3.834456 1.799549 17 H 5.613274 5.938570 3.642026 4.397614 3.725012 18 H 4.922649 6.001928 3.378834 3.596761 2.093460 19 O 6.728291 7.425843 1.408066 2.618873 4.395235 16 17 18 19 16 H 0.000000 17 H 5.102468 0.000000 18 H 3.727572 1.797207 0.000000 19 O 5.736192 3.409400 3.408940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5780412 0.5606690 0.5126222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0325841525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 -0.000056 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) = -0.131113322863E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 -0.000019936 -0.000031103 -0.000018157 2 6 0.000008482 -0.000000450 0.000033593 3 6 0.000072993 -0.000003509 0.000105902 4 6 0.000095998 -0.000001591 0.000056313 5 6 0.000086430 -0.000035787 0.000022613 6 6 0.000025344 -0.000041334 -0.000009332 7 1 -0.000009588 0.000000424 -0.000002759 8 1 -0.000002201 0.000002529 0.000002806 9 6 0.000163823 0.000034691 0.000180658 10 6 0.000112289 0.000019095 0.000043814 11 1 0.000009805 -0.000005311 0.000002610 12 1 0.000000074 -0.000005478 -0.000002171 13 16 -0.000426538 0.000092835 -0.000282912 14 8 -0.000386297 0.000059373 -0.000020144 15 1 0.000010893 0.000003471 0.000004746 16 1 0.000010110 0.000000593 0.000001637 17 1 0.000013397 0.000003810 0.000018680 18 1 0.000022506 0.000000868 0.000017744 19 8 0.000212416 -0.000093128 -0.000155640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426538 RMS 0.000104528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 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 25 Maximum DWI gradient std dev = 0.035221344 at pt 286 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.04346 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722631 -1.200755 -0.545141 2 6 0 1.624009 -1.545701 0.153558 3 6 0 0.810416 -0.551438 0.874875 4 6 0 1.211864 0.874556 0.745407 5 6 0 2.440912 1.161083 -0.014468 6 6 0 3.149850 0.191197 -0.623215 7 1 0 3.327641 -1.938790 -1.069790 8 1 0 1.296535 -2.582821 0.225130 9 6 0 -0.241090 -0.946803 1.612096 10 6 0 0.499060 1.881309 1.277646 11 1 0 2.745792 2.206860 -0.064316 12 1 0 4.055614 0.405635 -1.187514 13 16 0 -2.305207 -0.103160 -0.900320 14 8 0 -2.042220 1.279019 -0.868059 15 1 0 -0.418611 1.742627 1.831334 16 1 0 0.776242 2.921281 1.182190 17 1 0 -0.544404 -1.978600 1.713874 18 1 0 -0.862401 -0.273385 2.184353 19 8 0 -3.169886 -1.002046 -0.247104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468730 1.473360 0.000000 4 C 2.873125 2.525429 1.487071 0.000000 5 C 2.437059 2.832356 2.526296 1.473115 0.000000 6 C 1.458130 2.438930 2.875540 2.468987 1.346790 7 H 1.089031 2.133884 3.470286 3.960602 3.392521 8 H 2.130064 1.089945 2.187464 3.497329 3.922221 9 C 3.674481 2.442255 1.343679 2.485875 3.779157 10 C 4.214967 3.778026 2.485443 1.343473 2.441121 11 H 3.441449 3.922701 3.497995 2.187149 1.090453 12 H 2.184028 3.393949 3.962417 3.470300 2.134010 13 S 5.158491 4.316286 3.613776 4.004264 4.990861 14 O 5.381204 4.739618 3.811289 3.654575 4.565194 15 H 4.917168 4.219044 2.772735 2.142717 3.452833 16 H 4.874761 4.661622 3.486458 2.137670 2.702114 17 H 4.047432 2.706289 2.139216 3.487535 4.664427 18 H 4.600284 3.453282 2.142514 2.773249 4.219525 19 O 5.903395 4.841232 4.159891 4.868927 6.017832 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442331 2.493389 0.000000 9 C 4.217836 4.573007 2.639037 0.000000 10 C 3.673750 5.301366 4.655342 2.942431 0.000000 11 H 2.130382 4.305338 5.012501 4.655901 2.637167 12 H 1.088497 2.457668 4.305688 5.303638 4.572057 13 S 5.470017 5.926823 4.515296 3.359247 4.067624 14 O 5.310451 6.263417 5.220742 3.788076 3.380075 15 H 4.600616 6.000313 4.922511 2.704185 1.080706 16 H 4.043126 5.933072 5.610865 4.022668 1.080501 17 H 4.880319 4.768972 2.443459 1.080260 4.022189 18 H 4.918988 5.560529 3.719282 1.080277 2.705255 19 O 6.442388 6.616053 4.761383 3.469513 4.909152 11 12 13 14 15 11 H 0.000000 12 H 2.494317 0.000000 13 S 5.616733 6.387597 0.000000 14 O 4.942868 6.168340 1.407346 0.000000 15 H 3.717856 5.560547 3.798435 3.183985 0.000000 16 H 2.437889 4.764269 4.793685 3.852827 1.799524 17 H 5.612969 5.938248 3.667657 4.418360 3.725204 18 H 4.922112 6.001453 3.409673 3.622037 2.094248 19 O 6.732439 7.421172 1.407962 2.619251 4.407114 16 17 18 19 16 H 0.000000 17 H 5.102511 0.000000 18 H 3.727650 1.797285 0.000000 19 O 5.745199 3.419393 3.430368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703027 0.5581848 0.5108230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7664693657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131589084403E-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000018636 -0.000030697 -0.000014909 2 6 0.000008428 -0.000001514 0.000033383 3 6 0.000067120 -0.000004984 0.000100899 4 6 0.000088100 -0.000002545 0.000050478 5 6 0.000080013 -0.000034772 0.000019805 6 6 0.000023659 -0.000040288 -0.000008225 7 1 -0.000009028 0.000000347 -0.000002231 8 1 -0.000001990 0.000002317 0.000002877 9 6 0.000156956 0.000032386 0.000169544 10 6 0.000101117 0.000017179 0.000034349 11 1 0.000009051 -0.000005093 0.000002257 12 1 0.000000062 -0.000005297 -0.000001922 13 16 -0.000399039 0.000092801 -0.000255122 14 8 -0.000372623 0.000052078 -0.000011245 15 1 0.000009799 0.000003219 0.000003781 16 1 0.000008979 0.000000373 0.000000776 17 1 0.000013016 0.000003668 0.000017693 18 1 0.000021675 0.000000575 0.000016373 19 8 0.000213342 -0.000079754 -0.000158560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399039 RMS 0.000098891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038074271 at pt 286 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.31281 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721660 -1.202952 -0.546307 2 6 0 1.624681 -1.546276 0.155753 3 6 0 0.815920 -0.551047 0.881178 4 6 0 1.217842 0.874547 0.748795 5 6 0 2.446218 1.159064 -0.012958 6 6 0 3.151778 0.188150 -0.623983 7 1 0 3.323208 -1.941658 -1.073946 8 1 0 1.295084 -2.582736 0.227236 9 6 0 -0.231386 -0.945207 1.624923 10 6 0 0.505906 1.882536 1.279807 11 1 0 2.753335 2.204190 -0.062387 12 1 0 4.056913 0.401076 -1.189866 13 16 0 -2.313715 -0.099505 -0.908291 14 8 0 -2.061002 1.284300 -0.868632 15 1 0 -0.411392 1.745199 1.834433 16 1 0 0.783562 2.922194 1.182545 17 1 0 -0.535185 -1.976671 1.728629 18 1 0 -0.849163 -0.270839 2.199879 19 8 0 -3.162848 -1.011030 -0.252412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468712 1.473369 0.000000 4 C 2.873110 2.525392 1.487073 0.000000 5 C 2.437098 2.832358 2.526229 1.473135 0.000000 6 C 1.458149 2.438903 2.875440 2.468962 1.346788 7 H 1.089013 2.133888 3.470274 3.960551 3.392533 8 H 2.130092 1.089951 2.187464 3.497256 3.922228 9 C 3.674391 2.442279 1.343640 2.485833 3.778912 10 C 4.214794 3.777818 2.485426 1.343454 2.441202 11 H 3.441482 3.922683 3.497889 2.187169 1.090437 12 H 2.184027 3.393909 3.962297 3.470290 2.134009 13 S 5.167555 4.328545 3.633277 4.020772 5.004256 14 O 5.400386 4.758759 3.834972 3.678965 4.589433 15 H 4.916862 4.218693 2.772677 2.142673 3.452876 16 H 4.874626 4.661438 3.486441 2.137661 2.702273 17 H 4.047347 2.706326 2.139173 3.487495 4.664196 18 H 4.600125 3.453273 2.142427 2.773097 4.219101 19 O 5.894968 4.834618 4.162596 4.873219 6.018993 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493459 0.000000 9 C 4.217567 4.572958 2.639156 0.000000 10 C 3.673690 5.301113 4.655037 2.942590 0.000000 11 H 2.130391 4.305353 5.012488 4.655564 2.637401 12 H 1.088499 2.457674 4.305695 5.303303 4.572052 13 S 5.480437 5.932610 4.525405 3.386514 4.082465 14 O 5.332399 6.280022 5.236240 3.812612 3.400396 15 H 4.600478 5.999902 4.922009 2.704548 1.080698 16 H 4.043140 5.932841 5.610572 4.022761 1.080482 17 H 4.880055 4.768946 2.443641 1.080263 4.022287 18 H 4.918577 5.560418 3.719407 1.080276 2.705508 19 O 6.438215 6.603780 4.751156 3.481693 4.917334 11 12 13 14 15 11 H 0.000000 12 H 2.494343 0.000000 13 S 5.630058 6.396465 0.000000 14 O 4.967300 6.189682 1.407250 0.000000 15 H 3.718077 5.560468 3.813699 3.200031 0.000000 16 H 2.438317 4.764367 4.805766 3.870603 1.799497 17 H 5.612638 5.937900 3.693273 4.439348 3.725431 18 H 4.921546 6.000953 3.440202 3.647297 2.095139 19 O 6.736095 7.416051 1.407865 2.619605 4.418397 16 17 18 19 16 H 0.000000 17 H 5.102566 0.000000 18 H 3.727764 1.797365 0.000000 19 O 5.753564 3.429519 3.451775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5627755 0.5557701 0.5090478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5064693494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132038244612E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 -0.000017311 -0.000030309 -0.000011737 2 6 0.000008099 -0.000002412 0.000032900 3 6 0.000061259 -0.000005866 0.000095333 4 6 0.000080646 -0.000003116 0.000044895 5 6 0.000074094 -0.000033731 0.000017186 6 6 0.000022249 -0.000039389 -0.000007019 7 1 -0.000008453 0.000000238 -0.000001719 8 1 -0.000001820 0.000002139 0.000002910 9 6 0.000148891 0.000030662 0.000157646 10 6 0.000091158 0.000015567 0.000025866 11 1 0.000008355 -0.000004894 0.000001926 12 1 0.000000078 -0.000005146 -0.000001662 13 16 -0.000371014 0.000092484 -0.000226858 14 8 -0.000359847 0.000043527 -0.000002888 15 1 0.000008829 0.000003007 0.000002907 16 1 0.000008000 0.000000158 0.000000046 17 1 0.000012493 0.000003594 0.000016600 18 1 0.000020691 0.000000380 0.000014949 19 8 0.000213604 -0.000066893 -0.000161280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371014 RMS 0.000093355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041248452 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.58217 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720725 -1.205251 -0.547306 2 6 0 1.625352 -1.546930 0.158046 3 6 0 0.821353 -0.550703 0.887400 4 6 0 1.223669 0.874494 0.751965 5 6 0 2.451439 1.156971 -0.011562 6 6 0 3.153707 0.184999 -0.624688 7 1 0 3.318869 -1.944650 -1.077801 8 1 0 1.293653 -2.582728 0.229512 9 6 0 -0.221747 -0.943623 1.637617 10 6 0 0.512454 1.883741 1.281503 11 1 0 2.760761 2.201447 -0.060647 12 1 0 4.058257 0.396385 -1.192085 13 16 0 -2.321967 -0.095706 -0.915995 14 8 0 -2.080191 1.289729 -0.868771 15 1 0 -0.404534 1.747771 1.836964 16 1 0 0.790516 2.923088 1.182310 17 1 0 -0.525975 -1.974761 1.743341 18 1 0 -0.835989 -0.268291 2.215219 19 8 0 -3.155392 -1.020056 -0.258113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468689 1.473377 0.000000 4 C 2.873085 2.525348 1.487074 0.000000 5 C 2.437136 2.832361 2.526156 1.473155 0.000000 6 C 1.458169 2.438877 2.875333 2.468931 1.346787 7 H 1.088996 2.133893 3.470258 3.960490 3.392545 8 H 2.130122 1.089958 2.187466 3.497176 3.922236 9 C 3.674299 2.442311 1.343603 2.485791 3.778652 10 C 4.214602 3.777592 2.485408 1.343435 2.441285 11 H 3.441515 3.922666 3.497774 2.187188 1.090421 12 H 2.184027 3.393871 3.962169 3.470275 2.134009 13 S 5.176463 4.340616 3.652359 4.036697 5.017231 14 O 5.420060 4.778288 3.858794 3.703336 4.613903 15 H 4.916535 4.218324 2.772626 2.142634 3.452922 16 H 4.874470 4.661237 3.486424 2.137652 2.702436 17 H 4.047254 2.706364 2.139128 3.487455 4.663950 18 H 4.599962 3.453270 2.142345 2.772952 4.218662 19 O 5.886142 4.827659 4.164972 4.877064 6.019699 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442349 2.493533 0.000000 9 C 4.217285 4.572910 2.639291 0.000000 10 C 3.673623 5.300836 4.654707 2.942763 0.000000 11 H 2.130401 4.305370 5.012477 4.655203 2.637648 12 H 1.088502 2.457683 4.305704 5.302949 4.572044 13 S 5.490598 5.938334 4.535436 3.413331 4.096480 14 O 5.354782 6.297201 5.252139 3.837142 3.420283 15 H 4.600333 5.999463 4.921479 2.704950 1.080690 16 H 4.043148 5.932584 5.610257 4.022864 1.080464 17 H 4.879773 4.768917 2.443839 1.080268 4.022396 18 H 4.918151 5.560306 3.719546 1.080274 2.705802 19 O 6.433604 6.591116 4.740645 3.493695 4.924991 11 12 13 14 15 11 H 0.000000 12 H 2.494373 0.000000 13 S 5.642930 6.405127 0.000000 14 O 4.991905 6.211533 1.407165 0.000000 15 H 3.718311 5.560385 3.828020 3.215374 0.000000 16 H 2.438765 4.764464 4.817007 3.887899 1.799468 17 H 5.612283 5.937529 3.718670 4.460450 3.725689 18 H 4.920953 6.000430 3.470219 3.672392 2.096124 19 O 6.739283 7.410489 1.407774 2.619936 4.429157 16 17 18 19 16 H 0.000000 17 H 5.102630 0.000000 18 H 3.727911 1.797448 0.000000 19 O 5.761371 3.439638 3.473061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5554884 0.5534291 0.5072963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2529551987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 -0.000053 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132461252406E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 -0.000015976 -0.000029920 -0.000008665 2 6 0.000007513 -0.000003151 0.000032159 3 6 0.000055478 -0.000006204 0.000089262 4 6 0.000073624 -0.000003342 0.000039564 5 6 0.000068634 -0.000032660 0.000014751 6 6 0.000021092 -0.000038606 -0.000005729 7 1 -0.000007863 0.000000101 -0.000001234 8 1 -0.000001686 0.000001993 0.000002913 9 6 0.000139777 0.000029432 0.000145219 10 6 0.000082302 0.000014245 0.000018272 11 1 0.000007715 -0.000004716 0.000001615 12 1 0.000000115 -0.000005024 -0.000001395 13 16 -0.000342775 0.000092152 -0.000198562 14 8 -0.000347734 0.000033540 0.000005090 15 1 0.000007975 0.000002834 0.000002116 16 1 0.000007152 -0.000000043 -0.000000572 17 1 0.000011843 0.000003572 0.000015431 18 1 0.000019573 0.000000272 0.000013507 19 8 0.000213242 -0.000054473 -0.000163741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347734 RMS 0.000087977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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 27 Maximum DWI gradient std dev = 0.044814415 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.85151 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719827 -1.207666 -0.548122 2 6 0 1.626000 -1.547657 0.160427 3 6 0 0.826685 -0.550384 0.893504 4 6 0 1.229352 0.874411 0.754902 5 6 0 2.456591 1.154801 -0.010281 6 6 0 3.155654 0.181726 -0.625316 7 1 0 3.314633 -1.947792 -1.081319 8 1 0 1.292208 -2.582785 0.231951 9 6 0 -0.212246 -0.942009 1.650093 10 6 0 0.518736 1.884945 1.282738 11 1 0 2.768100 2.198622 -0.059100 12 1 0 4.059676 0.391533 -1.194145 13 16 0 -2.329924 -0.091773 -0.923391 14 8 0 -2.099836 1.295290 -0.868435 15 1 0 -0.398005 1.750377 1.838931 16 1 0 0.797165 2.923980 1.181513 17 1 0 -0.516872 -1.972820 1.757910 18 1 0 -0.822964 -0.265683 2.230259 19 8 0 -3.147503 -1.029151 -0.264239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873053 2.525300 1.487075 0.000000 5 C 2.437174 2.832366 2.526079 1.473173 0.000000 6 C 1.458189 2.438852 2.875220 2.468896 1.346785 7 H 1.088980 2.133898 3.470238 3.960420 3.392556 8 H 2.130156 1.089965 2.187468 3.497089 3.922246 9 C 3.674205 2.442348 1.343568 2.485750 3.778378 10 C 4.214391 3.777350 2.485390 1.343416 2.441370 11 H 3.441550 3.922651 3.497653 2.187208 1.090405 12 H 2.184027 3.393832 3.962034 3.470258 2.134009 13 S 5.185175 4.352424 3.670915 4.051990 5.029755 14 O 5.440271 4.798204 3.882714 3.727715 4.638662 15 H 4.916190 4.217938 2.772580 2.142599 3.452972 16 H 4.874297 4.661022 3.486406 2.137643 2.702603 17 H 4.047156 2.706403 2.139081 3.487413 4.663689 18 H 4.599794 3.453272 2.142268 2.772813 4.218208 19 O 5.876906 4.820324 4.166985 4.880477 6.019967 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493611 0.000000 9 C 4.216991 4.572864 2.639442 0.000000 10 C 3.673548 5.300535 4.654356 2.942949 0.000000 11 H 2.130414 4.305389 5.012467 4.654821 2.637908 12 H 1.088504 2.457693 4.305717 5.302579 4.572033 13 S 5.500474 5.943969 4.545305 3.439518 4.109657 14 O 5.377667 6.315011 5.268423 3.861540 3.439790 15 H 4.600181 5.998999 4.920925 2.705385 1.080682 16 H 4.043149 5.932302 5.609920 4.022978 1.080446 17 H 4.879475 4.768886 2.444050 1.080275 4.022515 18 H 4.917711 5.560193 3.719698 1.080271 2.706133 19 O 6.428560 6.578048 4.729801 3.505424 4.932180 11 12 13 14 15 11 H 0.000000 12 H 2.494407 0.000000 13 S 5.655330 6.413570 0.000000 14 O 5.016755 6.233975 1.407091 0.000000 15 H 3.718557 5.560299 3.841387 3.230041 0.000000 16 H 2.439231 4.764559 4.827430 3.904809 1.799437 17 H 5.611907 5.937136 3.743643 4.481518 3.725976 18 H 4.920336 5.999887 3.499525 3.697154 2.097195 19 O 6.742029 7.404492 1.407691 2.620245 4.439464 16 17 18 19 16 H 0.000000 17 H 5.102704 0.000000 18 H 3.728088 1.797533 0.000000 19 O 5.768696 3.449611 3.494121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5484720 0.5511667 0.5055690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0064096524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\exo\Site B EXO IRC TS PM6 CALC ex 3 jjr115.chk" B after Tr= 0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132858724580E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-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 -0.000014647 -0.000029508 -0.000005743 2 6 0.000006693 -0.000003734 0.000031191 3 6 0.000049840 -0.000006073 0.000082825 4 6 0.000067033 -0.000003269 0.000034480 5 6 0.000063613 -0.000031568 0.000012509 6 6 0.000020143 -0.000037927 -0.000004395 7 1 -0.000007264 -0.000000059 -0.000000779 8 1 -0.000001585 0.000001881 0.000002885 9 6 0.000129840 0.000028623 0.000132550 10 6 0.000074441 0.000013202 0.000011474 11 1 0.000007130 -0.000004555 0.000001332 12 1 0.000000173 -0.000004926 -0.000001121 13 16 -0.000314797 0.000091982 -0.000170640 14 8 -0.000336065 0.000021976 0.000012812 15 1 0.000007223 0.000002697 0.000001399 16 1 0.000006428 -0.000000221 -0.000001093 17 1 0.000011081 0.000003594 0.000014208 18 1 0.000018344 0.000000238 0.000012071 19 8 0.000212375 -0.000042354 -0.000165965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336065 RMS 0.000082842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 27 Maximum DWI gradient std dev = 0.048894104 at pt 381 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 12.12086 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.12086 2 -0.00952 -11.85151 3 -0.00948 -11.58217 4 -0.00943 -11.31281 5 -0.00938 -11.04346 6 -0.00933 -10.77410 7 -0.00928 -10.50475 8 -0.00922 -10.23540 9 -0.00917 -9.96605 10 -0.00910 -9.69670 11 -0.00904 -9.42735 12 -0.00897 -9.15800 13 -0.00890 -8.88865 14 -0.00882 -8.61929 15 -0.00874 -8.34993 16 -0.00865 -8.08057 17 -0.00856 -7.81121 18 -0.00846 -7.54184 19 -0.00835 -7.27247 20 -0.00823 -7.00310 21 -0.00811 -6.73373 22 -0.00798 -6.46435 23 -0.00784 -6.19498 24 -0.00768 -5.92560 25 -0.00752 -5.65623 26 -0.00734 -5.38686 27 -0.00716 -5.11749 28 -0.00695 -4.84812 29 -0.00673 -4.57876 30 -0.00649 -4.30939 31 -0.00623 -4.04003 32 -0.00595 -3.77066 33 -0.00564 -3.50130 34 -0.00531 -3.23194 35 -0.00494 -2.96259 36 -0.00454 -2.69324 37 -0.00411 -2.42389 38 -0.00365 -2.15455 39 -0.00315 -1.88521 40 -0.00262 -1.61587 41 -0.00207 -1.34653 42 -0.00151 -1.07720 43 -0.00098 -0.80787 44 -0.00050 -0.53856 45 -0.00014 -0.26928 46 0.00000 0.00000 47 -0.00020 0.26929 48 -0.00092 0.53852 49 -0.00239 0.80782 50 -0.00481 1.07713 51 -0.00832 1.34647 52 -0.01290 1.61582 53 -0.01839 1.88517 54 -0.02451 2.15452 55 -0.03095 2.42387 56 -0.03739 2.69321 57 -0.04352 2.96252 58 -0.04903 3.23175 59 -0.05371 3.50076 60 -0.05745 3.76933 61 -0.06033 4.03749 62 -0.06255 4.30576 63 -0.06428 4.57408 64 -0.06564 4.84243 65 -0.06675 5.11110 66 -0.06768 5.38002 67 -0.06846 5.64903 68 -0.06912 5.91804 69 -0.06967 6.18700 70 -0.07015 6.45592 71 -0.07056 6.72485 72 -0.07093 6.99387 73 -0.07126 7.26298 74 -0.07156 7.53217 75 -0.07184 7.80141 76 -0.07210 8.07068 77 -0.07234 8.33996 78 -0.07257 8.60927 79 -0.07278 8.87858 80 -0.07299 9.14790 81 -0.07318 9.41723 82 -0.07336 9.68656 83 -0.07353 9.95591 84 -0.07370 10.22526 85 -0.07385 10.49462 86 -0.07400 10.76399 87 -0.07414 11.03335 88 -0.07427 11.30272 89 -0.07439 11.57210 90 -0.07450 11.84147 91 -0.07460 12.11084 92 -0.07470 12.38021 93 -0.07479 12.64959 94 -0.07487 12.91896 95 -0.07494 13.18833 96 -0.07500 13.45770 97 -0.07506 13.72708 98 -0.07510 13.99645 99 -0.07514 14.26582 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719827 -1.207666 -0.548122 2 6 0 1.626000 -1.547657 0.160427 3 6 0 0.826685 -0.550384 0.893504 4 6 0 1.229352 0.874411 0.754902 5 6 0 2.456591 1.154801 -0.010281 6 6 0 3.155654 0.181726 -0.625316 7 1 0 3.314633 -1.947792 -1.081319 8 1 0 1.292208 -2.582785 0.231951 9 6 0 -0.212246 -0.942009 1.650093 10 6 0 0.518736 1.884945 1.282738 11 1 0 2.768100 2.198622 -0.059100 12 1 0 4.059676 0.391533 -1.194145 13 16 0 -2.329924 -0.091773 -0.923391 14 8 0 -2.099836 1.295290 -0.868435 15 1 0 -0.398005 1.750377 1.838931 16 1 0 0.797165 2.923980 1.181513 17 1 0 -0.516872 -1.972820 1.757910 18 1 0 -0.822964 -0.265683 2.230259 19 8 0 -3.147503 -1.029151 -0.264239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873053 2.525300 1.487075 0.000000 5 C 2.437174 2.832366 2.526079 1.473173 0.000000 6 C 1.458189 2.438852 2.875220 2.468896 1.346785 7 H 1.088980 2.133898 3.470238 3.960420 3.392556 8 H 2.130156 1.089965 2.187468 3.497089 3.922246 9 C 3.674205 2.442348 1.343568 2.485750 3.778378 10 C 4.214391 3.777350 2.485390 1.343416 2.441370 11 H 3.441550 3.922651 3.497653 2.187208 1.090405 12 H 2.184027 3.393832 3.962034 3.470258 2.134009 13 S 5.185175 4.352424 3.670915 4.051990 5.029755 14 O 5.440271 4.798204 3.882714 3.727715 4.638662 15 H 4.916190 4.217938 2.772580 2.142599 3.452972 16 H 4.874297 4.661022 3.486406 2.137643 2.702603 17 H 4.047156 2.706403 2.139081 3.487413 4.663689 18 H 4.599794 3.453272 2.142268 2.772813 4.218208 19 O 5.876906 4.820324 4.166985 4.880477 6.019967 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493611 0.000000 9 C 4.216991 4.572864 2.639442 0.000000 10 C 3.673548 5.300535 4.654356 2.942949 0.000000 11 H 2.130414 4.305389 5.012467 4.654821 2.637908 12 H 1.088504 2.457693 4.305717 5.302579 4.572033 13 S 5.500474 5.943969 4.545305 3.439518 4.109657 14 O 5.377667 6.315011 5.268423 3.861540 3.439790 15 H 4.600181 5.998999 4.920925 2.705385 1.080682 16 H 4.043149 5.932302 5.609920 4.022978 1.080446 17 H 4.879475 4.768886 2.444050 1.080275 4.022515 18 H 4.917711 5.560193 3.719698 1.080271 2.706133 19 O 6.428560 6.578048 4.729801 3.505424 4.932180 11 12 13 14 15 11 H 0.000000 12 H 2.494407 0.000000 13 S 5.655330 6.413570 0.000000 14 O 5.016755 6.233975 1.407091 0.000000 15 H 3.718557 5.560299 3.841387 3.230041 0.000000 16 H 2.439231 4.764559 4.827430 3.904809 1.799437 17 H 5.611907 5.937136 3.743643 4.481518 3.725976 18 H 4.920336 5.999887 3.499525 3.697154 2.097195 19 O 6.742029 7.404492 1.407691 2.620245 4.439464 16 17 18 19 16 H 0.000000 17 H 5.102704 0.000000 18 H 3.728088 1.797533 0.000000 19 O 5.768696 3.449611 3.494121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5484720 0.5511667 0.5055690 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35022 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 1 1 C 1S 0.00047 -0.00167 0.33618 0.37055 -0.17393 2 1PX -0.00041 0.00043 -0.07567 -0.00356 0.09960 3 1PY 0.00016 -0.00057 0.07560 0.06485 0.09167 4 1PZ 0.00024 -0.00034 0.06443 0.01260 -0.05579 5 2 C 1S 0.00183 -0.00153 0.35225 0.13572 -0.37736 6 1PX -0.00111 -0.00026 0.03268 0.15540 0.02773 7 1PY 0.00075 -0.00099 0.11395 0.00315 -0.01096 8 1PZ 0.00048 0.00010 -0.00442 -0.10904 -0.02395 9 3 C 1S 0.00643 -0.00295 0.39372 -0.30492 -0.30154 10 1PX -0.00367 -0.00047 0.05092 0.13524 0.05269 11 1PY 0.00053 -0.00185 0.02766 -0.06454 0.19654 12 1PZ -0.00009 0.00063 -0.03498 -0.10612 -0.01630 13 4 C 1S 0.00385 -0.00533 0.38986 -0.29951 0.30710 14 1PX -0.00204 0.00121 0.02753 0.14919 0.05660 15 1PY -0.00083 -0.00012 -0.05775 -0.03278 0.19506 16 1PZ 0.00025 0.00030 -0.02543 -0.10125 -0.02118 17 5 C 1S 0.00078 -0.00284 0.34854 0.13741 0.38019 18 1PX -0.00061 0.00091 -0.03776 0.12330 -0.03274 19 1PY -0.00027 0.00062 -0.11144 -0.10146 0.00984 20 1PZ 0.00023 -0.00031 0.00761 -0.09677 0.01988 21 6 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 22 1PX -0.00031 0.00079 -0.10424 -0.04047 -0.03152 23 1PY -0.00003 -0.00007 -0.01362 -0.05045 0.13789 24 1PZ 0.00016 -0.00048 0.06763 0.01930 0.04069 25 7 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 26 8 H 1S 0.00087 -0.00017 0.11036 0.03127 -0.17436 27 9 C 1S 0.00875 0.00085 0.18958 -0.33641 -0.30290 28 1PX -0.00222 -0.00186 0.08299 -0.07287 -0.08441 29 1PY 0.00210 -0.00146 0.03577 -0.06504 0.02143 30 1PZ -0.00341 -0.00007 -0.06028 0.05114 0.06867 31 10 C 1S 0.00335 -0.00439 0.18746 -0.33189 0.30927 32 1PX -0.00078 0.00031 0.05327 -0.03029 0.08661 33 1PY -0.00167 0.00154 -0.08339 0.10053 -0.03995 34 1PZ -0.00039 0.00107 -0.04059 0.02540 -0.05795 35 11 H 1S 0.00022 -0.00097 0.10883 0.03206 0.17538 36 12 H 1S 0.00003 -0.00051 0.09808 0.14232 0.06974 37 13 S 1S 0.63384 0.00292 -0.00392 0.00333 0.00033 38 1PX -0.11932 -0.19764 0.00407 -0.00784 -0.00539 39 1PY 0.09411 -0.43733 -0.00509 0.00317 0.00044 40 1PZ 0.14573 0.11437 0.00275 -0.00513 -0.00190 41 1D 0 -0.04959 0.02133 0.00079 -0.00100 -0.00031 42 1D+1 -0.03141 -0.03209 0.00024 -0.00068 -0.00054 43 1D-1 -0.03583 -0.04020 0.00008 -0.00047 -0.00024 44 1D+2 -0.06673 0.04806 0.00120 -0.00121 -0.00012 45 1D-2 0.07007 0.02650 -0.00049 0.00080 0.00074 46 14 O 1S 0.45222 -0.58341 -0.00962 0.00776 0.00064 47 1PX -0.06272 0.01655 0.00245 -0.00408 -0.00030 48 1PY -0.25287 0.17719 0.00330 -0.00235 0.00049 49 1PZ 0.01174 0.02090 0.00143 -0.00326 0.00007 50 15 H 1S 0.00314 -0.00276 0.06711 -0.14767 0.09166 51 16 H 1S 0.00086 -0.00149 0.06206 -0.11235 0.13977 52 17 H 1S 0.00397 0.00184 0.06263 -0.11389 -0.13685 53 18 H 1S 0.00616 0.00046 0.06764 -0.14910 -0.08898 54 19 O 1S 0.44705 0.58727 -0.00012 0.00484 0.00609 55 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1.00277 3 1PY 1.01214 4 1PZ 1.00108 5 2 C 1S 1.11385 6 1PX 1.00463 7 1PY 1.06357 8 1PZ 1.00607 9 3 C 1S 1.08984 10 1PX 0.94426 11 1PY 0.94698 12 1PZ 0.94984 13 4 C 1S 1.08916 14 1PX 0.95874 15 1PY 0.95315 16 1PZ 0.96697 17 5 C 1S 1.11394 18 1PX 0.98712 19 1PY 1.06194 20 1PZ 0.98657 21 6 C 1S 1.10688 22 1PX 1.04728 23 1PY 0.97801 24 1PZ 1.02371 25 7 H 1S 0.85483 26 8 H 1S 0.84752 27 9 C 1S 1.12493 28 1PX 1.05300 29 1PY 1.15026 30 1PZ 1.06172 31 10 C 1S 1.12542 32 1PX 1.08356 33 1PY 1.08510 34 1PZ 1.03601 35 11 H 1S 0.84936 36 12 H 1S 0.85186 37 13 S 1S 1.90034 38 1PX 0.79957 39 1PY 0.79534 40 1PZ 0.82562 41 1D 0 0.07695 42 1D+1 0.02932 43 1D-1 0.10734 44 1D+2 0.15221 45 1D-2 0.16761 46 14 O 1S 1.86961 47 1PX 1.59740 48 1PY 1.47588 49 1PZ 1.62767 50 15 H 1S 0.84100 51 16 H 1S 0.84279 52 17 H 1S 0.83713 53 18 H 1S 0.83802 54 19 O 1S 1.86967 55 1PX 1.58048 56 1PY 1.50806 57 1PZ 1.61839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188120 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930912 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149582 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155883 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 S 4.854299 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.570551 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842794 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837129 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838015 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.576599 Mulliken charges: 1 1 C -0.123527 2 C -0.188120 3 C 0.069088 4 C 0.031982 5 C -0.149582 6 C -0.155883 7 H 0.145166 8 H 0.152480 9 C -0.389905 10 C -0.330090 11 H 0.150639 12 H 0.148141 13 S 1.145701 14 O -0.570551 15 H 0.158999 16 H 0.157206 17 H 0.162871 18 H 0.161985 19 O -0.576599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021639 2 C -0.035640 3 C 0.069088 4 C 0.031982 5 C 0.001056 6 C -0.007742 9 C -0.065049 10 C -0.013885 13 S 1.145701 14 O -0.570551 19 O -0.576599 APT charges: 1 1 C -0.123527 2 C -0.188120 3 C 0.069088 4 C 0.031982 5 C -0.149582 6 C -0.155883 7 H 0.145166 8 H 0.152480 9 C -0.389905 10 C -0.330090 11 H 0.150639 12 H 0.148141 13 S 1.145701 14 O -0.570551 15 H 0.158999 16 H 0.157206 17 H 0.162871 18 H 0.161985 19 O -0.576599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021639 2 C -0.035640 3 C 0.069088 4 C 0.031982 5 C 0.001056 6 C -0.007742 9 C -0.065049 10 C -0.013885 13 S 1.145701 14 O -0.570551 19 O -0.576599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1785 Y= 0.1585 Z= -1.4935 Tot= 1.9091 N-N= 3.220064096524D+02 E-N=-5.727488711805D+02 KE=-3.406289749987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191307 -0.896646 2 O -1.120923 -0.872169 3 O -1.089568 -1.101303 4 O -1.012285 -1.020378 5 O -0.989849 -1.003147 6 O -0.902550 -0.908382 7 O -0.835594 -0.851824 8 O -0.766889 -0.772544 9 O -0.739158 -0.583814 10 O -0.719348 -0.733089 11 O -0.628388 -0.623457 12 O -0.604663 -0.575766 13 O -0.592107 -0.610118 14 O -0.562759 -0.378574 15 O -0.547150 -0.369387 16 O -0.543874 -0.359164 17 O -0.527735 -0.524408 18 O -0.523355 -0.497285 19 O -0.505643 -0.527439 20 O -0.492485 -0.492125 21 O -0.486081 -0.487841 22 O -0.448118 -0.440128 23 O -0.443400 -0.269140 24 O -0.442643 -0.262545 25 O -0.426346 -0.439253 26 O -0.399806 -0.419022 27 O -0.397839 -0.415773 28 O -0.355253 -0.238356 29 O -0.318694 -0.358372 30 V -0.028060 -0.309538 31 V -0.016916 -0.114787 32 V 0.013920 -0.075601 33 V 0.038140 -0.271293 34 V 0.039234 -0.269356 35 V 0.094406 -0.236246 36 V 0.108413 -0.000176 37 V 0.140476 -0.217016 38 V 0.143306 -0.212608 39 V 0.154498 -0.227159 40 V 0.167846 -0.196065 41 V 0.189318 -0.199381 42 V 0.196959 -0.212801 43 V 0.198763 -0.222324 44 V 0.211705 -0.207874 45 V 0.215166 -0.222588 46 V 0.218267 -0.240288 47 V 0.219634 -0.233152 48 V 0.222882 -0.222097 49 V 0.224291 -0.201867 50 V 0.227987 -0.219443 51 V 0.229131 -0.251687 52 V 0.240626 -0.246333 53 V 0.300769 -0.040126 54 V 0.308848 -0.111756 55 V 0.312283 -0.083027 56 V 0.323354 -0.089592 57 V 0.350215 -0.034484 Total kinetic energy from orbitals=-3.406289749987D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.246 13.844 114.522 -39.667 -1.434 43.592 This type of calculation cannot be archived. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 4 minutes 51.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:32:25 2018.