Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19840. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel _Alder\SM_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63161 -1.04443 1.10559 C -0.58463 -0.60644 0.64633 C -0.88536 0.81545 0.5138 C 0.04294 1.76566 0.85108 H -1.33706 -2.61444 0.23609 H 0.88962 -2.09564 1.1254 C -1.56563 -1.55528 0.12463 C -2.13037 1.19741 -0.14337 H -0.0665 2.80515 0.56459 C -3.01054 0.27166 -0.5929 C -2.71875 -1.13953 -0.45111 H -2.32776 2.26492 -0.248 H -3.94752 0.55307 -1.0682 H -3.45786 -1.84886 -0.82397 H 1.2472 -0.46891 1.78913 H 0.86729 1.59265 1.53326 O 1.45927 1.18649 -0.55398 O 3.25498 -0.6512 -0.16751 S 1.98394 -0.16858 -0.60379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631612 -1.044426 1.105592 2 6 0 -0.584630 -0.606442 0.646332 3 6 0 -0.885359 0.815452 0.513803 4 6 0 0.042935 1.765664 0.851077 5 1 0 -1.337058 -2.614436 0.236092 6 1 0 0.889621 -2.095639 1.125398 7 6 0 -1.565626 -1.555281 0.124627 8 6 0 -2.130374 1.197407 -0.143373 9 1 0 -0.066495 2.805150 0.564594 10 6 0 -3.010544 0.271657 -0.592903 11 6 0 -2.718747 -1.139530 -0.451114 12 1 0 -2.327757 2.264921 -0.247997 13 1 0 -3.947520 0.553067 -1.068203 14 1 0 -3.457857 -1.848861 -0.823967 15 1 0 1.247201 -0.468909 1.789128 16 1 0 0.867292 1.592645 1.533258 17 8 0 1.459267 1.186486 -0.553978 18 8 0 3.254983 -0.651204 -0.167513 19 16 0 1.983936 -0.168575 -0.603789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371858 0.000000 3 C 2.471955 1.459378 0.000000 4 C 2.882347 2.462244 1.370542 0.000000 5 H 2.663949 2.183228 3.470632 4.633343 0.000000 6 H 1.082594 2.149565 3.463965 3.962548 2.453185 7 C 2.459902 1.461104 2.496917 3.760834 1.089255 8 C 3.770185 2.503364 1.458709 2.456648 3.911968 9 H 3.949591 3.451681 2.152212 1.083780 5.576213 10 C 4.228742 2.862136 2.457015 3.693355 3.437633 11 C 3.695576 2.458257 2.848566 4.214587 2.134634 12 H 4.641319 3.476067 2.182158 2.660339 5.002395 13 H 5.314680 3.948813 3.456649 4.591052 4.306829 14 H 4.592828 3.458441 3.937758 5.303405 2.491509 15 H 1.085077 2.163447 2.797114 2.706199 3.700487 16 H 2.681900 2.780413 2.171429 1.083915 4.923548 17 O 2.901061 2.972011 2.602901 2.077408 4.784418 18 O 2.942362 3.925172 4.444964 4.146809 5.010391 19 S 2.349017 2.889993 3.232673 3.102483 4.209114 6 7 8 9 10 6 H 0.000000 7 C 2.705876 0.000000 8 C 4.644814 2.822774 0.000000 9 H 5.024579 4.631881 2.710286 0.000000 10 C 4.875237 2.437281 1.354175 4.052877 0.000000 11 C 4.052142 1.354258 2.429437 4.860720 1.447998 12 H 5.590368 3.913264 1.090639 2.462815 2.135008 13 H 5.935104 3.397263 2.138341 4.774962 1.087670 14 H 4.770900 2.136951 3.391927 5.923619 2.179467 15 H 1.792945 3.444236 4.233105 3.734266 4.934663 16 H 3.710834 4.220518 3.457355 1.811198 4.615537 17 O 3.730569 4.138571 3.613065 2.489825 4.562635 18 O 3.058259 4.913346 5.693858 4.849183 6.347398 19 S 2.810905 3.879811 4.359523 3.796370 5.013856 11 12 13 14 15 11 C 0.000000 12 H 3.432844 0.000000 13 H 2.180726 2.495359 0.000000 14 H 1.090162 4.304889 2.463469 0.000000 15 H 4.604037 4.940043 6.016137 5.556087 0.000000 16 H 4.925666 3.719296 5.570524 6.008942 2.111825 17 O 4.782963 3.949455 5.467997 5.784837 2.876708 18 O 6.000362 6.298988 7.357823 6.850368 2.809424 19 S 4.804299 4.963788 5.993214 5.699557 2.521712 16 17 18 19 16 H 0.000000 17 O 2.207250 0.000000 18 O 3.691686 2.598279 0.000000 19 S 2.985927 1.453943 1.427875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113756 0.6908588 0.5919453 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.193573702244 -1.973679106065 2.089266094709 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 -1.104790589069 -1.146009295479 1.221390470920 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 -1.673086039286 1.540980954514 0.970946956255 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 0.081135391515 3.336621402695 1.608302447998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.526673443784 -4.940568031957 0.446149222165 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.681140052064 -3.960183783394 2.126694010497 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.958604366525 -2.939055149681 0.235510898763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -4.025823420620 2.262771299600 -0.270935704850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.125657339206 5.300965261664 1.066928036270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.689103671002 0.513357332081 -1.120424293366 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.137687254604 -2.153399620207 -0.852481914711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.398823233907 4.280080402621 -0.468646411777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.459731704089 1.045145163137 -2.018611124327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -6.534402736682 -3.493840947773 -1.557071972535 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 H15 Shell 15 S 6 bf 39 - 39 2.356868322661 -0.886109591245 3.380961936677 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 40 - 40 1.638944357243 3.009662876910 2.897437711056 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 O17 Shell 17 SP 6 bf 41 - 44 2.757614984758 2.242133600503 -1.046866703644 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 O18 Shell 18 SP 6 bf 45 - 48 6.151026437199 -1.230597216640 -0.316553693698 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 S19 Shell 19 SPD 6 bf 49 - 57 3.749095705173 -0.318560582851 -1.140995852049 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166168529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778320650E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.93D-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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30797 2 1PX 0.01508 -0.09345 0.01913 0.07318 0.10423 3 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 4 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 5 2 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31985 6 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 7 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 8 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 9 3 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27740 10 1PX 0.02075 -0.01403 0.05371 -0.17129 -0.05060 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 13 4 C 1S 0.03904 0.20251 0.00425 -0.35200 0.29780 14 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 15 1PY -0.02377 -0.08027 0.00041 0.08843 -0.01650 16 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 17 5 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 18 6 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 19 7 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 20 1PX 0.01011 -0.00934 0.02580 -0.16205 -0.04618 21 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 22 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 23 8 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 24 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 25 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 26 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 27 9 H 1S 0.00919 0.06776 0.00092 -0.12347 0.14048 28 10 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 29 1PX 0.00475 0.10053 -0.04687 0.03777 0.05233 30 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 31 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 32 11 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 33 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 34 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 35 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 39 15 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 40 16 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 41 17 O 1S 0.40302 0.17223 0.59208 0.15136 0.03339 42 1PX 0.10522 -0.01917 0.04834 0.06495 -0.01665 43 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 44 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 45 18 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 46 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 47 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 48 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 49 19 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 50 1PX 0.15321 -0.15557 -0.28717 0.00746 0.03910 51 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 52 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 0.02966 -0.01633 -0.02717 0.00320 0.00484 55 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 56 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 57 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 2 1PX 0.03949 0.09165 -0.07831 0.16433 -0.11442 3 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 4 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 5 2 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 6 1PX -0.14889 0.23834 -0.02314 0.05170 -0.10686 7 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 8 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07645 9 3 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 10 1PX 0.14444 0.18321 0.10338 -0.08941 0.12488 11 1PY 0.13546 0.11249 -0.28260 0.08297 -0.06004 12 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 13 4 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 14 1PX -0.01653 0.09878 -0.03094 -0.14314 0.11432 15 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 16 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 17 5 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 18 6 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 19 7 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 20 1PX -0.17807 -0.11895 -0.02564 -0.16423 0.19338 21 1PY -0.03351 -0.05227 0.20078 -0.04618 0.03842 22 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09388 23 8 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10915 24 1PX 0.14320 -0.15736 0.06829 0.15535 -0.19428 25 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 26 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 27 9 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 28 10 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 29 1PX -0.03509 -0.12680 -0.06213 0.05787 -0.07494 30 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 31 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 32 11 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 33 1PX 0.08556 -0.18384 -0.14761 -0.00134 0.05211 34 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 35 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 39 15 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 40 16 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 41 17 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 42 1PX -0.03125 -0.04679 0.00922 0.08625 0.05600 43 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 44 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 45 18 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 46 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 47 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 48 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 49 19 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 50 1PX 0.04398 -0.04526 0.00498 -0.07479 -0.00701 51 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 52 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 53 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 54 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 56 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 57 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.07090 -0.06153 0.02578 0.06327 -0.01150 2 1PX 0.25878 0.06940 0.28163 -0.06731 0.09027 3 1PY -0.00766 0.30592 -0.17538 0.00296 -0.04046 4 1PZ 0.12398 0.06832 0.11833 0.26250 0.15587 5 2 C 1S -0.10299 -0.02736 -0.21074 -0.00371 0.03514 6 1PX -0.15024 0.07587 -0.14925 -0.06067 -0.17248 7 1PY 0.07303 0.27014 0.03601 0.01852 0.08694 8 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 9 3 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 10 1PX -0.11852 0.18830 0.11582 -0.07691 -0.14036 11 1PY -0.14139 -0.20251 0.13188 0.00400 -0.14859 12 1PZ -0.05577 0.10834 0.04904 0.23941 0.02314 13 4 C 1S 0.05903 -0.05715 -0.02328 0.05254 -0.03551 14 1PX 0.23428 0.18034 -0.20859 -0.08213 0.13003 15 1PY 0.11900 -0.26779 -0.27718 0.01641 0.03434 16 1PZ 0.09851 0.13157 -0.08000 0.24779 0.06104 17 5 H 1S -0.17876 0.11330 0.24417 0.01022 0.07234 18 6 H 1S 0.07758 -0.20234 0.17716 0.01971 0.04168 19 7 C 1S -0.00753 0.07970 0.17719 0.00424 0.00149 20 1PX -0.12527 -0.20478 0.06593 -0.09694 0.06563 21 1PY 0.25011 -0.18298 -0.20865 -0.02375 -0.07554 22 1PZ -0.05739 -0.09876 0.03371 0.08259 0.11039 23 8 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 24 1PX -0.00478 -0.25132 0.03361 -0.08446 0.05739 25 1PY -0.27969 0.06210 -0.22376 -0.04682 0.00832 26 1PZ -0.00071 -0.12403 0.01627 0.08631 0.08612 27 9 H 1S 0.06891 -0.22919 -0.17240 -0.00518 -0.01021 28 10 C 1S -0.04184 -0.02306 0.19246 0.01158 -0.01725 29 1PX 0.32493 0.00227 -0.13979 0.00300 -0.14045 30 1PY -0.04235 0.31659 0.03664 0.02904 0.02781 31 1PZ 0.16629 0.00452 -0.07112 0.09383 -0.02217 32 11 C 1S -0.03268 -0.03112 -0.18268 -0.00426 -0.02844 33 1PX 0.27513 0.12697 0.10999 0.00954 -0.16908 34 1PY 0.18980 -0.27659 0.12774 -0.00342 -0.10032 35 1PZ 0.14156 0.06506 0.05647 0.09730 -0.02892 36 12 H 1S -0.17838 0.10808 -0.25045 -0.03102 0.00009 37 13 H 1S -0.25658 0.03838 0.20744 -0.01931 0.09044 38 14 H 1S -0.25361 0.03097 -0.21562 -0.02953 0.12424 39 15 H 1S 0.18724 0.13681 0.10474 0.11336 0.08604 40 16 H 1S 0.18783 0.15700 -0.12322 0.08736 0.08498 41 17 O 1S 0.01704 -0.02840 0.01985 -0.12515 0.22131 42 1PX -0.02628 -0.04994 -0.03855 0.42064 0.07962 43 1PY 0.04989 -0.03386 -0.02352 -0.08984 0.47028 44 1PZ 0.11509 0.14721 -0.01703 -0.27904 0.06449 45 18 O 1S -0.03601 0.03205 0.02087 0.06371 -0.31547 46 1PX -0.04660 0.01051 0.00252 0.27862 -0.38453 47 1PY -0.00607 -0.00707 -0.03695 0.20122 0.17805 48 1PZ 0.05933 0.09076 0.04090 -0.17356 -0.19015 49 19 S 1S -0.00361 -0.03349 -0.02013 -0.07740 -0.01229 50 1PX -0.01563 -0.05018 -0.02916 0.20604 0.31405 51 1PY -0.03578 0.00324 -0.01831 0.30814 -0.12387 52 1PZ 0.10652 0.12519 0.02459 -0.27352 0.02473 53 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 54 1D+1 -0.00110 -0.00387 0.00299 -0.01029 0.02041 55 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 56 1D+2 0.00130 0.00340 -0.00630 -0.03317 0.04815 57 1D-2 0.00734 -0.00049 -0.00743 0.03785 0.02842 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.04931 0.01752 0.00553 0.03640 -0.03574 2 1PX 0.14356 0.15051 -0.23126 0.02179 -0.04186 3 1PY 0.00272 0.00557 0.08247 0.42861 0.35502 4 1PZ 0.06606 0.12166 -0.08420 0.12046 0.14601 5 2 C 1S 0.02189 0.05036 -0.03270 0.02936 -0.03619 6 1PX -0.19948 -0.19949 0.21617 0.09594 -0.00941 7 1PY -0.03161 -0.01130 -0.16553 0.11225 -0.15909 8 1PZ -0.06477 -0.05140 0.09514 0.05436 0.16813 9 3 C 1S 0.02508 -0.03890 -0.03186 -0.00670 -0.05852 10 1PX -0.20676 0.13895 0.14170 -0.08175 -0.13449 11 1PY -0.06151 0.03758 0.26098 -0.05182 0.17105 12 1PZ -0.04439 0.09128 0.04451 -0.11529 0.11266 13 4 C 1S -0.02898 -0.02076 -0.01277 -0.02965 -0.03302 14 1PX 0.12106 -0.11884 -0.16005 -0.17489 0.02598 15 1PY 0.07112 -0.04012 -0.19329 0.42930 -0.11914 16 1PZ 0.10511 -0.05700 -0.09978 -0.26522 0.13857 17 5 H 1S 0.05581 -0.28767 -0.01039 0.08340 0.13060 18 6 H 1S -0.00233 0.02402 -0.09946 -0.26704 -0.26893 19 7 C 1S 0.02207 0.06662 0.00118 0.05271 0.06195 20 1PX 0.19075 -0.11508 -0.05726 -0.08161 0.08318 21 1PY -0.00746 0.43538 -0.00571 -0.11334 -0.10034 22 1PZ 0.12514 -0.02580 -0.03861 -0.04606 0.21005 23 8 C 1S 0.02203 -0.06571 -0.00337 -0.07175 0.04170 24 1PX 0.15987 -0.05981 -0.04451 0.07651 0.06096 25 1PY 0.09065 0.44765 -0.00641 -0.10646 0.13164 26 1PZ 0.11883 -0.02127 -0.03985 -0.00670 0.19121 27 9 H 1S 0.00422 -0.01014 -0.11658 0.35521 -0.13447 28 10 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02149 29 1PX -0.17133 -0.28858 0.16326 -0.09456 -0.01680 30 1PY -0.10718 -0.03476 -0.10617 0.05681 -0.30623 31 1PZ -0.05840 -0.13634 0.06924 -0.07940 0.14960 32 11 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 33 1PX -0.20302 0.22862 0.12248 0.10158 -0.11271 34 1PY 0.01519 0.07471 0.17684 -0.02859 0.30330 35 1PZ -0.07570 0.13370 0.05221 0.03698 0.10510 36 12 H 1S 0.04868 0.29748 -0.00163 -0.11613 0.09891 37 13 H 1S 0.09388 0.19810 -0.12680 0.12680 -0.08606 38 14 H 1S 0.10241 -0.16875 -0.14374 -0.08173 -0.11740 39 15 H 1S 0.08129 0.12170 -0.09427 0.22141 0.17232 40 16 H 1S 0.11015 -0.09509 -0.11405 -0.27054 0.09132 41 17 O 1S -0.16458 0.02511 0.01460 -0.00385 0.05784 42 1PX 0.19821 0.01109 0.20883 0.02435 -0.17643 43 1PY -0.20194 0.03691 0.17312 0.03480 -0.02625 44 1PZ 0.33168 -0.03084 0.28040 -0.05409 -0.05893 45 18 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 46 1PX 0.13374 -0.03734 -0.13288 -0.00410 -0.10335 47 1PY 0.13576 0.01142 0.36543 0.06517 -0.26208 48 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 49 19 S 1S -0.08459 -0.01279 -0.09970 -0.00941 0.04065 50 1PX -0.06175 0.02729 0.21434 0.00941 -0.10211 51 1PY 0.22064 -0.00729 0.14118 0.03339 -0.15837 52 1PZ 0.34473 0.01222 0.26333 0.04899 -0.03997 53 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 54 1D+1 0.00739 0.00589 0.02287 0.00838 -0.00145 55 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 56 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 57 1D-2 0.03917 0.00125 0.06340 0.01592 -0.05733 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S -0.02394 -0.05174 -0.01366 -0.02078 0.00823 2 1PX -0.10967 0.19439 0.05715 0.05885 -0.03009 3 1PY -0.16204 0.06815 0.04885 -0.19294 0.01680 4 1PZ -0.03715 0.22959 -0.06882 -0.07029 -0.02706 5 2 C 1S 0.03790 0.05385 0.01221 0.00548 -0.01499 6 1PX -0.07126 -0.27061 0.02490 0.03324 0.02916 7 1PY 0.00980 -0.07300 0.01598 0.36165 -0.06478 8 1PZ 0.21219 -0.05703 -0.09283 0.02029 -0.01197 9 3 C 1S 0.01850 -0.06403 0.00563 0.01660 -0.00821 10 1PX -0.05921 0.29425 0.00138 0.14401 -0.08589 11 1PY 0.00134 0.02054 0.00614 -0.33079 0.04509 12 1PZ 0.28381 0.05591 0.14444 0.07580 -0.03826 13 4 C 1S 0.01492 0.04254 0.02821 -0.02434 0.01000 14 1PX -0.19530 -0.17642 -0.12809 0.02839 0.08277 15 1PY 0.11364 -0.04571 0.02183 0.15769 -0.05379 16 1PZ 0.01098 -0.19487 0.22474 -0.05622 0.10284 17 5 H 1S -0.08621 -0.00693 0.01870 0.24479 -0.03933 18 6 H 1S 0.08269 -0.04247 -0.03081 0.15779 -0.01820 19 7 C 1S -0.04255 0.00914 0.00406 -0.02363 0.00198 20 1PX -0.21455 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C 1S 1.13750 14 1PX 0.96648 15 1PY 1.06761 16 1PZ 0.91754 17 5 H 1S 0.83941 18 6 H 1S 0.82331 19 7 C 1S 1.11340 20 1PX 1.01336 21 1PY 1.07768 22 1PZ 1.05537 23 8 C 1S 1.10996 24 1PX 0.96135 25 1PY 1.05513 26 1PZ 0.94333 27 9 H 1S 0.85223 28 10 C 1S 1.10554 29 1PX 1.06685 30 1PY 0.98728 31 1PZ 1.06149 32 11 C 1S 1.10838 33 1PX 0.99900 34 1PY 1.00228 35 1PZ 0.94544 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85873 39 15 H 1S 0.82142 40 16 H 1S 0.85241 41 17 O 1S 1.88482 42 1PX 1.62246 43 1PY 1.50554 44 1PZ 1.62598 45 18 O 1S 1.87490 46 1PX 1.49496 47 1PY 1.62550 48 1PZ 1.63783 49 19 S 1S 1.88046 50 1PX 0.80202 51 1PY 0.82766 52 1PZ 0.81835 53 1D 0 0.07275 54 1D+1 0.05374 55 1D-1 0.04770 56 1D+2 0.09634 57 1D-2 0.20281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795476 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089121 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259802 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069768 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221148 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055096 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633191 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.801844 Mulliken charges: 1 1 C -0.543476 2 C 0.204524 3 C -0.142571 4 C -0.089121 5 H 0.160587 6 H 0.176693 7 C -0.259802 8 C -0.069768 9 H 0.147765 10 C -0.221148 11 C -0.055096 12 H 0.143321 13 H 0.154487 14 H 0.141272 15 H 0.178585 16 H 0.147592 17 O -0.638809 18 O -0.633191 19 S 1.198156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188198 2 C 0.204524 3 C -0.142571 4 C 0.206236 7 C -0.099215 8 C 0.073553 10 C -0.066661 11 C 0.086177 17 O -0.638809 18 O -0.633191 19 S 1.198156 APT charges: 1 1 C -0.543476 2 C 0.204524 3 C -0.142571 4 C -0.089121 5 H 0.160587 6 H 0.176693 7 C -0.259802 8 C -0.069768 9 H 0.147765 10 C -0.221148 11 C -0.055096 12 H 0.143321 13 H 0.154487 14 H 0.141272 15 H 0.178585 16 H 0.147592 17 O -0.638809 18 O -0.633191 19 S 1.198156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.188198 2 C 0.204524 3 C -0.142571 4 C 0.206236 7 C -0.099215 8 C 0.073553 10 C -0.066661 11 C 0.086177 17 O -0.638809 18 O -0.633191 19 S 1.198156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166168529D+02 E-N=-6.031500243420D+02 KE=-3.430472328519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903633 2 O -1.101676 -1.079851 3 O -1.080559 -0.893059 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775897 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679373 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420818 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366193 28 O -0.343875 -0.288718 29 O -0.312834 -0.335542 30 V -0.038824 -0.289049 31 V -0.013120 -0.178003 32 V 0.022820 -0.163637 33 V 0.030635 -0.238908 34 V 0.040734 -0.195651 35 V 0.088662 -0.205858 36 V 0.100917 -0.068902 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225794 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207821 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205689 -0.239005 46 V 0.209840 -0.244588 47 V 0.210874 -0.255880 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095717 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472328519D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005878 0.000004105 -0.000001311 2 6 -0.000003568 0.000002231 -0.000003458 3 6 -0.000009620 -0.000009828 0.000000137 4 6 0.000018293 0.000000839 -0.000014724 5 1 -0.000000009 0.000000272 -0.000000158 6 1 0.000000344 0.000000772 -0.000000905 7 6 0.000002854 0.000000273 0.000001682 8 6 0.000003506 0.000000806 0.000003000 9 1 -0.000002603 0.000001923 0.000002858 10 6 -0.000000904 -0.000002305 -0.000000829 11 6 -0.000002150 0.000001550 -0.000000791 12 1 -0.000000214 0.000000163 -0.000000010 13 1 0.000000126 -0.000000090 0.000000048 14 1 0.000000119 0.000000062 -0.000000051 15 1 -0.000000353 -0.000000811 -0.000001029 16 1 -0.000001253 -0.000000230 0.000003558 17 8 -0.000008298 0.000013132 0.000006914 18 8 -0.000000831 -0.000000084 0.000000520 19 16 -0.000001318 -0.000012781 0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018293 RMS 0.000004927 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 0.573471 -1.047372 1.138051 2 6 0 -0.632011 -0.606640 0.667641 3 6 0 -0.934190 0.819719 0.535342 4 6 0 -0.020997 1.772272 0.884853 5 1 0 -1.384859 -2.614258 0.252803 6 1 0 0.834492 -2.097662 1.157305 7 6 0 -1.614114 -1.555131 0.141600 8 6 0 -2.180735 1.198917 -0.125805 9 1 0 -0.134667 2.813526 0.607939 10 6 0 -3.058457 0.273273 -0.575676 11 6 0 -2.765953 -1.139673 -0.433586 12 1 0 -2.377995 2.266483 -0.230792 13 1 0 -3.995327 0.552836 -1.052446 14 1 0 -3.505590 -1.848013 -0.807122 15 1 0 1.201695 -0.464807 1.803806 16 1 0 0.820977 1.595804 1.544133 17 8 0 1.424140 1.184632 -0.548329 18 8 0 3.208459 -0.652930 -0.150322 19 16 0 1.942505 -0.165595 -0.591624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367011 0.000000 3 C 2.474334 1.464007 0.000000 4 C 2.892731 2.465713 1.365078 0.000000 5 H 2.659672 2.183896 3.474929 4.636945 0.000000 6 H 1.082410 2.147917 3.467879 3.972717 2.451635 7 C 2.456881 1.463175 2.501448 3.763251 1.089346 8 C 3.772108 2.507616 1.461089 2.452475 3.913703 9 H 3.960936 3.456653 2.149366 1.083426 5.581214 10 C 4.227513 2.864912 2.458754 3.688672 3.438771 11 C 3.691926 2.459783 2.851911 4.213370 2.133765 12 H 4.643977 3.480011 2.182810 2.654120 5.004180 13 H 5.313460 3.951579 3.458736 4.586442 4.306821 14 H 4.589495 3.460259 3.940952 5.302041 2.491601 15 H 1.085024 2.161820 2.796607 2.709976 3.703513 16 H 2.685617 2.780319 2.168082 1.083841 4.925228 17 O 2.923928 2.985799 2.620920 2.118431 4.792061 18 O 2.959501 3.926884 4.449761 4.169242 5.010777 19 S 2.375618 2.899725 3.242881 3.129002 4.216677 6 7 8 9 10 6 H 0.000000 7 C 2.705858 0.000000 8 C 4.648161 2.824419 0.000000 9 H 5.035955 4.635882 2.707718 0.000000 10 C 4.876434 2.437965 1.352626 4.049985 0.000000 11 C 4.051159 1.352841 2.430270 4.861710 1.449884 12 H 5.593983 3.914961 1.090702 2.456675 2.134211 13 H 5.935932 3.396976 2.137482 4.772033 1.087746 14 H 4.770494 2.136243 3.391639 5.924143 2.180218 15 H 1.794162 3.446812 4.234643 3.736767 4.935138 16 H 3.713692 4.221985 3.457815 1.809022 4.614400 17 O 3.745707 4.148890 3.629580 2.533797 4.574385 18 O 3.071295 4.914915 5.698539 4.875219 6.349252 19 S 2.831842 3.888183 4.368065 3.824756 5.020207 11 12 13 14 15 11 C 0.000000 12 H 3.434171 0.000000 13 H 2.181498 2.495488 0.000000 14 H 1.090109 4.304962 2.462540 0.000000 15 H 4.604736 4.941024 6.016877 5.557764 0.000000 16 H 4.925472 3.719354 5.570170 6.008948 2.111514 17 O 4.792957 3.965787 5.479409 5.793630 2.881435 18 O 6.000896 6.303802 7.359499 6.851136 2.807331 19 S 4.810757 4.971110 5.998863 5.706024 2.525157 16 17 18 19 16 H 0.000000 17 O 2.216137 0.000000 18 O 3.691619 2.592072 0.000000 19 S 2.986940 1.446959 1.426492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974251 0.6882010 0.5905258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634161653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.090155 0.002152 0.034680 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387069519007E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-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=4.75D-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= 18 RMS=2.72D-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 -0.000563696 -0.000324157 0.001382313 2 6 -0.000391152 0.000074789 0.000132601 3 6 -0.000494606 -0.000081273 0.000209871 4 6 -0.000904849 0.000627577 0.001394236 5 1 -0.000000600 -0.000007009 -0.000016696 6 1 -0.000087848 -0.000032673 0.000155816 7 6 0.000058429 -0.000053579 -0.000014554 8 6 -0.000121577 0.000082533 0.000062608 9 1 -0.000209998 0.000051991 0.000269395 10 6 -0.000091080 -0.000131992 -0.000126526 11 6 -0.000080063 0.000010468 -0.000124743 12 1 -0.000022818 0.000002510 -0.000011794 13 1 0.000001341 -0.000012201 -0.000024844 14 1 0.000001702 -0.000001205 -0.000015684 15 1 -0.000081257 -0.000062736 -0.000020735 16 1 -0.000165677 0.000089554 -0.000068724 17 8 0.001253888 0.000179342 -0.001502889 18 8 0.000159824 -0.000419519 -0.000114638 19 16 0.001740037 0.000007580 -0.001565015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740037 RMS 0.000526788 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 = 0.000003298 at pt 18 Maximum DWI gradient std dev = 0.071227024 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563201 -1.050608 1.152853 2 6 0 -0.632796 -0.607440 0.670718 3 6 0 -0.936454 0.822294 0.538834 4 6 0 -0.036215 1.777390 0.900075 5 1 0 -1.384850 -2.614940 0.250990 6 1 0 0.825317 -2.100407 1.173872 7 6 0 -1.614961 -1.555851 0.140528 8 6 0 -2.183818 1.199196 -0.125866 9 1 0 -0.157229 2.820811 0.635656 10 6 0 -3.059084 0.273324 -0.576913 11 6 0 -2.765804 -1.140776 -0.434678 12 1 0 -2.381224 2.266722 -0.231452 13 1 0 -3.995457 0.551370 -1.055698 14 1 0 -3.505364 -1.848529 -0.809331 15 1 0 1.201349 -0.462368 1.803285 16 1 0 0.819828 1.598892 1.539560 17 8 0 1.436046 1.183135 -0.560926 18 8 0 3.209893 -0.656676 -0.151364 19 16 0 1.949343 -0.164025 -0.598222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363547 0.000000 3 C 2.476640 1.467563 0.000000 4 C 2.901856 2.468994 1.361299 0.000000 5 H 2.656200 2.184448 3.478289 4.640333 0.000000 6 H 1.082231 2.146673 3.471209 3.981772 2.449753 7 C 2.454478 1.464661 2.504914 3.765614 1.089414 8 C 3.773971 2.510807 1.462805 2.449299 3.915100 9 H 3.971699 3.461257 2.147239 1.083185 5.585912 10 C 4.226799 2.866914 2.460044 3.685301 3.439557 11 C 3.689263 2.460908 2.854452 4.212828 2.133151 12 H 4.646570 3.483061 2.183363 2.649315 5.005610 13 H 5.312758 3.953586 3.460265 4.582988 4.306765 14 H 4.586945 3.461573 3.943367 5.301354 2.491635 15 H 1.084583 2.160519 2.796318 2.713645 3.705619 16 H 2.689841 2.780810 2.165429 1.083334 4.927210 17 O 2.947626 3.000535 2.639778 2.157594 4.800211 18 O 2.976767 3.929949 4.455997 4.191350 5.010823 19 S 2.402848 2.911059 3.254773 3.155381 4.224333 6 7 8 9 10 6 H 0.000000 7 C 2.705420 0.000000 8 C 4.650977 2.825747 0.000000 9 H 5.047124 4.639537 2.704924 0.000000 10 C 4.877336 2.438461 1.351581 4.047317 0.000000 11 C 4.050243 1.351883 2.430955 4.862556 1.451180 12 H 5.597200 3.916323 1.090746 2.450520 2.133652 13 H 5.936561 3.396777 2.136891 4.768966 1.087814 14 H 4.769835 2.135770 3.391495 5.924587 2.180699 15 H 1.794640 3.448488 4.235773 3.740101 4.935369 16 H 3.717333 4.223493 3.457642 1.806867 4.613301 17 O 3.763530 4.159654 3.645949 2.579208 4.586306 18 O 3.086553 4.916598 5.704123 4.904062 6.351854 19 S 2.855402 3.897075 4.377729 3.856080 5.027531 11 12 13 14 15 11 C 0.000000 12 H 3.435148 0.000000 13 H 2.181988 2.495508 0.000000 14 H 1.090059 4.304988 2.461789 0.000000 15 H 4.605108 4.941955 6.017329 5.558808 0.000000 16 H 4.925460 3.718766 5.569528 6.009100 2.112795 17 O 4.803336 3.981741 5.490460 5.802604 2.890027 18 O 6.001964 6.309774 7.361675 6.851869 2.809387 19 S 4.818029 4.979645 6.005141 5.712788 2.532931 16 17 18 19 16 H 0.000000 17 O 2.228143 0.000000 18 O 3.695838 2.588277 0.000000 19 S 2.992289 1.442118 1.425262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829676 0.6852978 0.5889713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804600830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422736955284E-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=8.71D-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=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-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 -0.001161936 -0.000416420 0.002058297 2 6 -0.000353646 0.000025720 0.000338065 3 6 -0.000534423 0.000119931 0.000422129 4 6 -0.001746650 0.000803048 0.002080673 5 1 0.000000560 -0.000007782 -0.000022958 6 1 -0.000125193 -0.000038238 0.000224493 7 6 -0.000022505 -0.000080255 -0.000084617 8 6 -0.000333083 0.000067007 0.000062985 9 1 -0.000284921 0.000047280 0.000368665 10 6 -0.000119405 -0.000100042 -0.000188509 11 6 -0.000043087 -0.000073730 -0.000187634 12 1 -0.000038681 0.000001833 -0.000009184 13 1 0.000001069 -0.000018474 -0.000038923 14 1 0.000004304 -0.000005108 -0.000028202 15 1 -0.000065647 -0.000028328 -0.000001255 16 1 -0.000129993 0.000087348 -0.000062604 17 8 0.002050921 -0.000006318 -0.002297269 18 8 0.000258559 -0.000714617 -0.000191744 19 16 0.002643757 0.000337145 -0.002442409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643757 RMS 0.000818972 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.039049871 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553083 -1.053354 1.167724 2 6 0 -0.633986 -0.607964 0.673863 3 6 0 -0.939144 0.824621 0.542457 4 6 0 -0.050932 1.782222 0.915080 5 1 0 -1.384690 -2.615466 0.249123 6 1 0 0.815450 -2.102864 1.191575 7 6 0 -1.615769 -1.556435 0.139555 8 6 0 -2.187058 1.199390 -0.125638 9 1 0 -0.180226 2.827702 0.663943 10 6 0 -3.059827 0.273183 -0.578251 11 6 0 -2.765686 -1.141835 -0.435981 12 1 0 -2.384745 2.266842 -0.231815 13 1 0 -3.995553 0.549834 -1.059246 14 1 0 -3.504877 -1.849180 -0.811991 15 1 0 1.199970 -0.460097 1.804145 16 1 0 0.817572 1.602390 1.536452 17 8 0 1.447726 1.182123 -0.573484 18 8 0 3.211457 -0.660858 -0.152424 19 16 0 1.956492 -0.162529 -0.605003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360663 0.000000 3 C 2.478808 1.470609 0.000000 4 C 2.910181 2.472069 1.358223 0.000000 5 H 2.653108 2.184954 3.481200 4.643497 0.000000 6 H 1.082070 2.145603 3.474208 3.990107 2.447773 7 C 2.452374 1.465939 2.507903 3.767861 1.089472 8 C 3.775713 2.513516 1.464271 2.446593 3.916295 9 H 3.981725 3.465516 2.145472 1.082966 5.590249 10 C 4.226256 2.868608 2.461171 3.682483 3.440192 11 C 3.686994 2.461893 2.856667 4.212525 2.132629 12 H 4.649004 3.485673 2.183863 2.645167 5.006829 13 H 5.312220 3.955286 3.461588 4.580041 4.306687 14 H 4.584719 3.462715 3.945469 5.300905 2.491656 15 H 1.084181 2.159351 2.796098 2.717202 3.707313 16 H 2.694234 2.781501 2.163100 1.082932 4.929248 17 O 2.971456 3.015595 2.659000 2.195886 4.808424 18 O 2.993960 3.933571 4.462846 4.213239 5.010619 19 S 2.430162 2.923096 3.267390 3.181581 4.232013 6 7 8 9 10 6 H 0.000000 7 C 2.704839 0.000000 8 C 4.653491 2.826883 0.000000 9 H 5.057692 4.642889 2.702260 0.000000 10 C 4.878079 2.438862 1.350720 4.044837 0.000000 11 C 4.049327 1.351090 2.431555 4.863297 1.452252 12 H 5.600144 3.917484 1.090782 2.444759 2.133173 13 H 5.937065 3.396595 2.136399 4.766002 1.087876 14 H 4.769052 2.135385 3.391388 5.924940 2.181085 15 H 1.794931 3.449811 4.236734 3.743611 4.935522 16 H 3.721270 4.225002 3.457275 1.805066 4.612264 17 O 3.782373 4.170506 3.662311 2.624764 4.598285 18 O 3.102671 4.918274 5.710096 4.933560 6.354743 19 S 2.880029 3.906199 4.387895 3.888094 5.035277 11 12 13 14 15 11 C 0.000000 12 H 3.435968 0.000000 13 H 2.182378 2.495488 0.000000 14 H 1.090011 4.304990 2.461131 0.000000 15 H 4.605362 4.942824 6.017675 5.559613 0.000000 16 H 4.925546 3.717943 5.568814 6.009334 2.114649 17 O 4.813786 3.997648 5.501367 5.811537 2.900239 18 O 6.003165 6.316265 7.364040 6.852466 2.813281 19 S 4.825617 4.988733 6.011708 5.719632 2.542610 16 17 18 19 16 H 0.000000 17 O 2.241774 0.000000 18 O 3.702064 2.585462 0.000000 19 S 2.999651 1.438028 1.424112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685435 0.6822965 0.5873725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904886318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000414 0.000091 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470386789095E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001455250 -0.000391149 0.002442108 2 6 -0.000397017 0.000034144 0.000456257 3 6 -0.000627468 0.000191230 0.000556059 4 6 -0.002115073 0.000856375 0.002419260 5 1 0.000003057 -0.000006195 -0.000027142 6 1 -0.000151981 -0.000034714 0.000272727 7 6 -0.000058576 -0.000075307 -0.000106687 8 6 -0.000471602 0.000048065 0.000109961 9 1 -0.000329221 0.000044355 0.000427282 10 6 -0.000154303 -0.000113709 -0.000238632 11 6 -0.000030754 -0.000112543 -0.000254429 12 1 -0.000051406 0.000000180 -0.000003784 13 1 0.000001295 -0.000022821 -0.000050490 14 1 0.000009138 -0.000008889 -0.000040701 15 1 -0.000072255 -0.000012417 0.000022587 16 1 -0.000128757 0.000088776 -0.000041934 17 8 0.002432394 0.000010875 -0.002716664 18 8 0.000339479 -0.000963439 -0.000237202 19 16 0.003258301 0.000467181 -0.002988575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258301 RMS 0.000986089 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021772654 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543106 -1.055458 1.182656 2 6 0 -0.635609 -0.608202 0.677137 3 6 0 -0.942319 0.826723 0.546261 4 6 0 -0.065104 1.786668 0.929797 5 1 0 -1.384362 -2.615816 0.247226 6 1 0 0.805070 -2.104819 1.210310 7 6 0 -1.616548 -1.556872 0.138682 8 6 0 -2.190547 1.199483 -0.125054 9 1 0 -0.203244 2.834040 0.692413 10 6 0 -3.060715 0.272838 -0.579709 11 6 0 -2.765577 -1.142875 -0.437555 12 1 0 -2.388702 2.266829 -0.231707 13 1 0 -3.995642 0.548196 -1.063115 14 1 0 -3.504058 -1.850002 -0.815231 15 1 0 1.197523 -0.457720 1.806377 16 1 0 0.814188 1.606047 1.534935 17 8 0 1.459205 1.181591 -0.585955 18 8 0 3.213142 -0.665580 -0.153533 19 16 0 1.963994 -0.161070 -0.611978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358292 0.000000 3 C 2.480744 1.473163 0.000000 4 C 2.917454 2.474817 1.355765 0.000000 5 H 2.650450 2.185399 3.483662 4.646312 0.000000 6 H 1.081919 2.144689 3.476819 3.997445 2.445866 7 C 2.450593 1.467021 2.510425 3.769895 1.089520 8 C 3.777264 2.515764 1.465499 2.444382 3.917274 9 H 3.990685 3.469323 2.144041 1.082784 5.594118 10 C 4.225852 2.870023 2.462153 3.680213 3.440684 11 C 3.685120 2.462758 2.858580 4.212414 2.132190 12 H 4.651184 3.487855 2.184299 2.641733 5.007824 13 H 5.311820 3.956710 3.462723 4.577624 4.306594 14 H 4.582837 3.463702 3.947281 5.300651 2.491666 15 H 1.083780 2.158286 2.795820 2.720276 3.708701 16 H 2.698368 2.782198 2.161050 1.082576 4.931120 17 O 2.995264 3.031008 2.678649 2.233191 4.816675 18 O 3.011062 3.937790 4.470406 4.234858 5.010097 19 S 2.457552 2.935930 3.280840 3.207490 4.239752 6 7 8 9 10 6 H 0.000000 7 C 2.704231 0.000000 8 C 4.655677 2.827813 0.000000 9 H 5.067271 4.645875 2.699888 0.000000 10 C 4.878700 2.439169 1.350028 4.042670 0.000000 11 C 4.048495 1.350448 2.432069 4.863972 1.453120 12 H 5.602758 3.918431 1.090810 2.439662 2.132769 13 H 5.937490 3.396427 2.136001 4.763322 1.087930 14 H 4.768263 2.135081 3.391315 5.925252 2.181393 15 H 1.795062 3.450846 4.237424 3.746832 4.935555 16 H 3.725049 4.226352 3.456774 1.803601 4.611294 17 O 3.801967 4.181452 3.678782 2.669934 4.610373 18 O 3.119341 4.919929 5.716565 4.963330 6.357950 19 S 2.905512 3.915615 4.398683 3.920337 5.043512 11 12 13 14 15 11 C 0.000000 12 H 3.436639 0.000000 13 H 2.182684 2.495434 0.000000 14 H 1.089965 4.304976 2.460581 0.000000 15 H 4.605521 4.943477 6.017874 5.560229 0.000000 16 H 4.925647 3.717010 5.568067 6.009559 2.116545 17 O 4.824308 4.013679 5.512188 5.820404 2.911884 18 O 6.004461 6.323431 7.366624 6.852844 2.819072 19 S 4.833550 4.998526 6.018624 5.726552 2.554197 16 17 18 19 16 H 0.000000 17 O 2.257074 0.000000 18 O 3.710281 2.583664 0.000000 19 S 3.008985 1.434652 1.423050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542289 0.6791881 0.5857276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948327474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000442 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523974589777E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=9.77D-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=7.67D-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 -0.001584995 -0.000300657 0.002594491 2 6 -0.000441940 0.000057104 0.000535308 3 6 -0.000703590 0.000221093 0.000642337 4 6 -0.002242296 0.000824228 0.002521698 5 1 0.000005839 -0.000003609 -0.000028527 6 1 -0.000165590 -0.000025752 0.000297716 7 6 -0.000077821 -0.000057303 -0.000108143 8 6 -0.000571259 0.000025250 0.000166877 9 1 -0.000341366 0.000033716 0.000445198 10 6 -0.000182617 -0.000132398 -0.000271141 11 6 -0.000016637 -0.000134857 -0.000314134 12 1 -0.000061529 -0.000001774 0.000004209 13 1 0.000001250 -0.000025642 -0.000057813 14 1 0.000014976 -0.000012136 -0.000051930 15 1 -0.000079380 0.000001473 0.000045762 16 1 -0.000127661 0.000085480 -0.000015255 17 8 0.002579132 0.000055356 -0.002874491 18 8 0.000383757 -0.001149305 -0.000266812 19 16 0.003611727 0.000539733 -0.003265351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611727 RMS 0.001062860 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015075723 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533263 -1.056888 1.197565 2 6 0 -0.637640 -0.608175 0.680595 3 6 0 -0.945966 0.828652 0.550276 4 6 0 -0.078792 1.790716 0.944203 5 1 0 -1.383868 -2.615999 0.245346 6 1 0 0.794392 -2.106183 1.229745 7 6 0 -1.617305 -1.557175 0.137913 8 6 0 -2.194323 1.199482 -0.124112 9 1 0 -0.225896 2.839726 0.720570 10 6 0 -3.061743 0.272310 -0.581276 11 6 0 -2.765432 -1.143916 -0.439419 12 1 0 -2.393157 2.266695 -0.231043 13 1 0 -3.995753 0.546443 -1.067252 14 1 0 -3.502864 -1.850996 -0.819101 15 1 0 1.194144 -0.455086 1.809782 16 1 0 0.809794 1.609700 1.534922 17 8 0 1.470545 1.181430 -0.598309 18 8 0 3.214901 -0.670832 -0.154705 19 16 0 1.971823 -0.159613 -0.619112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356325 0.000000 3 C 2.482411 1.475303 0.000000 4 C 2.923637 2.477192 1.353786 0.000000 5 H 2.648195 2.185784 3.485736 4.648737 0.000000 6 H 1.081778 2.143901 3.479049 4.003725 2.444129 7 C 2.449100 1.467940 2.512551 3.771671 1.089560 8 C 3.778593 2.517625 1.466529 2.442606 3.918064 9 H 3.998431 3.472629 2.142877 1.082623 5.597470 10 C 4.225531 2.871210 2.463014 3.678402 3.441060 11 C 3.683569 2.463524 2.860241 4.212423 2.131819 12 H 4.653070 3.489670 2.184671 2.638947 5.008623 13 H 5.311502 3.957908 3.463703 4.575669 4.306494 14 H 4.581252 3.464563 3.948852 5.300526 2.491670 15 H 1.083392 2.157298 2.795427 2.722723 3.709872 16 H 2.702031 2.782788 2.159226 1.082267 4.932716 17 O 3.018896 3.046757 2.698746 2.269586 4.824924 18 O 3.028012 3.942554 4.478646 4.256200 5.009230 19 S 2.484930 2.949534 3.295092 3.233073 4.247562 6 7 8 9 10 6 H 0.000000 7 C 2.703662 0.000000 8 C 4.657550 2.828562 0.000000 9 H 5.075654 4.648467 2.697887 0.000000 10 C 4.879222 2.439396 1.349468 4.040849 0.000000 11 C 4.047767 1.349923 2.432508 4.864589 1.453829 12 H 5.605036 3.919191 1.090831 2.435355 2.132426 13 H 5.937854 3.396270 2.135679 4.761017 1.087978 14 H 4.767525 2.134839 3.391269 5.925536 2.181645 15 H 1.795095 3.451665 4.237836 3.749491 4.935468 16 H 3.728426 4.227475 3.456211 1.802439 4.610391 17 O 3.821958 4.192469 3.695463 2.714277 4.622600 18 O 3.136208 4.921529 5.723523 4.992916 6.361426 19 S 2.931511 3.925317 4.410095 3.952310 5.052206 11 12 13 14 15 11 C 0.000000 12 H 3.437190 0.000000 13 H 2.182928 2.495361 0.000000 14 H 1.089920 4.304955 2.460128 0.000000 15 H 4.605610 4.943863 6.017925 5.560708 0.000000 16 H 4.925715 3.716069 5.567325 6.009730 2.118163 17 O 4.834872 4.029997 5.523001 5.829164 2.924634 18 O 6.005769 6.331288 7.369399 6.852924 2.826519 19 S 4.841770 5.009054 6.025887 5.733496 2.567414 16 17 18 19 16 H 0.000000 17 O 2.273914 0.000000 18 O 3.720243 2.582719 0.000000 19 S 3.020040 1.431820 1.422063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401079 0.6759860 0.5840441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3965021662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000461 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579523121286E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.61D-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 -0.001606267 -0.000183060 0.002592940 2 6 -0.000483316 0.000084707 0.000587849 3 6 -0.000762662 0.000226619 0.000694449 4 6 -0.002223031 0.000747834 0.002478144 5 1 0.000008410 -0.000000860 -0.000027825 6 1 -0.000168411 -0.000014259 0.000304131 7 6 -0.000085991 -0.000035686 -0.000097160 8 6 -0.000641459 0.000003916 0.000223425 9 1 -0.000331775 0.000022028 0.000434334 10 6 -0.000203850 -0.000150662 -0.000288904 11 6 0.000000821 -0.000146759 -0.000365344 12 1 -0.000069623 -0.000003598 0.000013352 13 1 0.000000827 -0.000027440 -0.000061461 14 1 0.000021172 -0.000014653 -0.000061654 15 1 -0.000085399 0.000013421 0.000064431 16 1 -0.000126710 0.000078809 0.000011096 17 8 0.002585990 0.000102879 -0.002864204 18 8 0.000397583 -0.001277809 -0.000286390 19 16 0.003773694 0.000574573 -0.003351210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773694 RMS 0.001080191 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34621 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523555 -1.057637 1.212374 2 6 0 -0.640066 -0.607904 0.684282 3 6 0 -0.950084 0.830448 0.554525 4 6 0 -0.092048 1.794374 0.958273 5 1 0 -1.383213 -2.616025 0.243527 6 1 0 0.783621 -2.106894 1.249558 7 6 0 -1.618042 -1.557358 0.137253 8 6 0 -2.198419 1.199395 -0.122812 9 1 0 -0.247883 2.844734 0.747997 10 6 0 -3.062910 0.271613 -0.582940 11 6 0 -2.765215 -1.144972 -0.441593 12 1 0 -2.398166 2.266451 -0.229756 13 1 0 -3.995916 0.544556 -1.071599 14 1 0 -3.501250 -1.852159 -0.823653 15 1 0 1.189947 -0.452086 1.814185 16 1 0 0.804483 1.613234 1.536326 17 8 0 1.481814 1.181565 -0.610520 18 8 0 3.216698 -0.676603 -0.155955 19 16 0 1.979956 -0.158139 -0.626371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354679 0.000000 3 C 2.483796 1.477093 0.000000 4 C 2.928737 2.479180 1.352180 0.000000 5 H 2.646319 2.186111 3.487477 4.650762 0.000000 6 H 1.081646 2.143221 3.480917 4.008932 2.442638 7 C 2.447866 1.468721 2.514339 3.773174 1.089594 8 C 3.779691 2.519166 1.467395 2.441218 3.918698 9 H 4.004905 3.475425 2.141930 1.082477 5.600299 10 C 4.225256 2.872207 2.463769 3.676977 3.441349 11 C 3.682288 2.464203 2.861684 4.212506 2.131505 12 H 4.654648 3.491174 2.184981 2.636750 5.009261 13 H 5.311231 3.958915 3.464550 4.574124 4.306396 14 H 4.579927 3.465316 3.950216 5.300484 2.491675 15 H 1.083026 2.156365 2.794882 2.724459 3.710896 16 H 2.705073 2.783192 2.157590 1.082001 4.933962 17 O 3.042240 3.062856 2.719326 2.305144 4.833163 18 O 3.044754 3.947829 4.487544 4.277270 5.008006 19 S 2.512207 2.963886 3.310128 3.258313 4.255448 6 7 8 9 10 6 H 0.000000 7 C 2.703183 0.000000 8 C 4.659132 2.829162 0.000000 9 H 5.082734 4.650673 2.696301 0.000000 10 C 4.879667 2.439560 1.349015 4.039396 0.000000 11 C 4.047163 1.349493 2.432886 4.865166 1.454412 12 H 5.606986 3.919796 1.090845 2.431898 2.132135 13 H 5.938176 3.396123 2.135416 4.759148 1.088019 14 H 4.766888 2.134648 3.391243 5.925815 2.181856 15 H 1.795076 3.452322 4.237968 3.751417 4.935255 16 H 3.731223 4.228320 3.455637 1.801535 4.609552 17 O 3.842047 4.203567 3.712451 2.757454 4.635007 18 O 3.152945 4.923049 5.730966 5.021979 6.365132 19 S 2.957698 3.935293 4.422137 3.983642 5.061331 11 12 13 14 15 11 C 0.000000 12 H 3.437646 0.000000 13 H 2.183126 2.495281 0.000000 14 H 1.089877 4.304934 2.459759 0.000000 15 H 4.605641 4.943955 6.017825 5.561091 0.000000 16 H 4.925710 3.715199 5.566613 6.009809 2.119277 17 O 4.845469 4.046752 5.533886 5.837794 2.938230 18 O 6.007016 6.339851 7.372342 6.852633 2.835416 19 S 4.850220 5.020348 6.033494 5.740405 2.582021 16 17 18 19 16 H 0.000000 17 O 2.292174 0.000000 18 O 3.731749 2.582487 0.000000 19 S 3.032616 1.429407 1.421136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262333 0.6727022 0.5823264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975574923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634511883806E-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 -0.001559680 -0.000062758 0.002492115 2 6 -0.000516572 0.000110289 0.000622001 3 6 -0.000803902 0.000220062 0.000722222 4 6 -0.002122166 0.000654343 0.002347874 5 1 0.000010524 0.000001621 -0.000025688 6 1 -0.000163081 -0.000002421 0.000296539 7 6 -0.000087638 -0.000015532 -0.000079534 8 6 -0.000689260 -0.000013954 0.000273495 9 1 -0.000308963 0.000012146 0.000404811 10 6 -0.000217910 -0.000165214 -0.000294583 11 6 0.000021485 -0.000152365 -0.000406795 12 1 -0.000075963 -0.000005145 0.000022511 13 1 0.000000095 -0.000028505 -0.000062170 14 1 0.000027271 -0.000016361 -0.000069685 15 1 -0.000089132 0.000023594 0.000077711 16 1 -0.000124488 0.000070087 0.000034116 17 8 0.002515005 0.000141992 -0.002749776 18 8 0.000388352 -0.001355768 -0.000299083 19 16 0.003796022 0.000583890 -0.003306078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796022 RMS 0.001059480 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= -0.0000085693 Current lowest Hessian eigenvalue = 0.0000446062 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61547 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513996 -1.057716 1.227007 2 6 0 -0.642877 -0.607410 0.688235 3 6 0 -0.954667 0.832144 0.559026 4 6 0 -0.104922 1.797673 0.971981 5 1 0 -1.382408 -2.615910 0.241807 6 1 0 0.772942 -2.106924 1.269443 7 6 0 -1.618763 -1.557437 0.136709 8 6 0 -2.202862 1.199234 -0.121153 9 1 0 -0.269005 2.849093 0.774358 10 6 0 -3.064209 0.270759 -0.584688 11 6 0 -2.764891 -1.146055 -0.444089 12 1 0 -2.403777 2.266109 -0.227798 13 1 0 -3.996152 0.542524 -1.076105 14 1 0 -3.499181 -1.853485 -0.828928 15 1 0 1.185033 -0.448658 1.819431 16 1 0 0.798343 1.616581 1.539040 17 8 0 1.493081 1.181942 -0.622558 18 8 0 3.218500 -0.682872 -0.157295 19 16 0 1.988362 -0.156642 -0.633722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353294 0.000000 3 C 2.484903 1.478589 0.000000 4 C 2.932805 2.480793 1.350869 0.000000 5 H 2.644793 2.186384 3.488935 4.652402 0.000000 6 H 1.081522 2.142635 3.482448 4.013104 2.441441 7 C 2.446861 1.469383 2.515844 3.774409 1.089621 8 C 3.780565 2.520441 1.468123 2.440169 3.919210 9 H 4.010130 3.477731 2.141164 1.082341 5.602636 10 C 4.225001 2.873041 2.464427 3.675876 3.441571 11 C 3.681232 2.464801 2.862939 4.212627 2.131241 12 H 4.655928 3.492420 2.185238 2.635078 5.009774 13 H 5.310981 3.959760 3.465279 4.572934 4.306304 14 H 4.578832 3.465972 3.951401 5.300493 2.491685 15 H 1.082686 2.155472 2.794171 2.725465 3.711823 16 H 2.707413 2.783365 2.156111 1.081775 4.934822 17 O 3.065219 3.079331 2.740432 2.339934 4.841409 18 O 3.061232 3.953586 4.497078 4.298081 5.006422 19 S 2.539292 2.978956 3.325923 3.283210 4.263406 6 7 8 9 10 6 H 0.000000 7 C 2.702827 0.000000 8 C 4.660455 2.829646 0.000000 9 H 5.088503 4.652520 2.695139 0.000000 10 C 4.880052 2.439678 1.348647 4.038313 0.000000 11 C 4.046693 1.349137 2.433217 4.865723 1.454895 12 H 5.608626 3.920282 1.090854 2.429287 2.131891 13 H 5.938469 3.395987 2.135203 4.757741 1.088055 14 H 4.766385 2.134495 3.391236 5.926112 2.182034 15 H 1.795035 3.452857 4.237835 3.752541 4.934917 16 H 3.733339 4.228868 3.455090 1.800848 4.608770 17 O 3.861982 4.214766 3.729839 2.799234 4.647642 18 O 3.169267 4.924471 5.738883 5.050291 6.369027 19 S 2.983769 3.945521 4.434803 4.014080 5.070853 11 12 13 14 15 11 C 0.000000 12 H 3.438029 0.000000 13 H 2.183287 2.495201 0.000000 14 H 1.089835 4.304919 2.459458 0.000000 15 H 4.605626 4.943750 6.017578 5.561404 0.000000 16 H 4.925606 3.714454 5.565947 6.009771 2.119755 17 O 4.856104 4.064080 5.544929 5.846289 2.952466 18 O 6.008141 6.349130 7.375432 6.851909 2.845573 19 S 4.858838 5.032432 6.041435 5.747217 2.597800 16 17 18 19 16 H 0.000000 17 O 2.311725 0.000000 18 O 3.744622 2.582842 0.000000 19 S 3.046532 1.427318 1.420260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126372 0.6693488 0.5805765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994422402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687412610642E-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 -0.001472546 0.000045649 0.002331690 2 6 -0.000540028 0.000130980 0.000641720 3 6 -0.000828267 0.000207955 0.000732130 4 6 -0.001980453 0.000560979 0.002170585 5 1 0.000012105 0.000003666 -0.000022690 6 1 -0.000152252 0.000008233 0.000279303 7 6 -0.000085565 0.000001112 -0.000059028 8 6 -0.000719232 -0.000028025 0.000314439 9 1 -0.000279709 0.000005353 0.000365076 10 6 -0.000225437 -0.000175152 -0.000290860 11 6 0.000043752 -0.000153927 -0.000437759 12 1 -0.000080688 -0.000006428 0.000030885 13 1 -0.000000794 -0.000029013 -0.000060727 14 1 0.000032929 -0.000017261 -0.000075860 15 1 -0.000090411 0.000031828 0.000085978 16 1 -0.000120792 0.000060789 0.000052373 17 8 0.002404671 0.000170911 -0.002575136 18 8 0.000363529 -0.001391050 -0.000306465 19 16 0.003719190 0.000573400 -0.003175653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719190 RMS 0.001015432 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548332 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88475 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504601 -1.057161 1.241393 2 6 0 -0.646058 -0.606714 0.692477 3 6 0 -0.959709 0.833769 0.563791 4 6 0 -0.117463 1.800663 0.985302 5 1 0 -1.381460 -2.615669 0.240218 6 1 0 0.762512 -2.106276 1.289118 7 6 0 -1.619469 -1.557428 0.136287 8 6 0 -2.207666 1.199006 -0.119137 9 1 0 -0.289160 2.852874 0.799411 10 6 0 -3.065635 0.269759 -0.586503 11 6 0 -2.764434 -1.147171 -0.446911 12 1 0 -2.410023 2.265676 -0.225143 13 1 0 -3.996478 0.540333 -1.080724 14 1 0 -3.496630 -1.854966 -0.834944 15 1 0 1.179503 -0.444784 1.825379 16 1 0 0.791458 1.619724 1.542929 17 8 0 1.504416 1.182525 -0.634396 18 8 0 3.220278 -0.689608 -0.158733 19 16 0 1.997005 -0.155129 -0.641136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352120 0.000000 3 C 2.485753 1.479841 0.000000 4 C 2.935933 2.482060 1.349789 0.000000 5 H 2.643582 2.186609 3.490158 4.653690 0.000000 6 H 1.081405 2.142134 3.483678 4.016321 2.440551 7 C 2.446058 1.469943 2.517114 3.775396 1.089645 8 C 3.781233 2.521499 1.468736 2.439410 3.919630 9 H 4.014197 3.479591 2.140546 1.082212 5.604532 10 C 4.224750 2.873734 2.464997 3.675045 3.441745 11 C 3.680362 2.465323 2.864031 4.212767 2.131021 12 H 4.656931 3.493454 2.185448 2.633864 5.010193 13 H 5.310737 3.960464 3.465906 4.572051 4.306223 14 H 4.577938 3.466541 3.952433 5.300536 2.491703 15 H 1.082376 2.154614 2.793301 2.725781 3.712682 16 H 2.709045 2.783298 2.154767 1.081585 4.935300 17 O 3.087784 3.096208 2.762099 2.374027 4.849692 18 O 3.077394 3.959796 4.507218 4.318655 5.004485 19 S 2.566096 2.994700 3.342442 3.307778 4.271425 6 7 8 9 10 6 H 0.000000 7 C 2.702607 0.000000 8 C 4.661548 2.830043 0.000000 9 H 5.093034 4.654053 2.694378 0.000000 10 C 4.880390 2.439761 1.348348 4.037580 0.000000 11 C 4.046360 1.348843 2.433510 4.866277 1.455300 12 H 5.609985 3.920680 1.090858 2.427462 2.131688 13 H 5.938744 3.395864 2.135029 4.756780 1.088087 14 H 4.766034 2.134374 3.391247 5.926443 2.182186 15 H 1.794996 3.453295 4.237464 3.752882 4.934465 16 H 3.734746 4.229125 3.454593 1.800337 4.608042 17 O 3.881564 4.226104 3.747708 2.839504 4.660558 18 O 3.184940 4.925779 5.747261 5.077733 6.373075 19 S 3.009457 3.955971 4.448080 4.043489 5.080732 11 12 13 14 15 11 C 0.000000 12 H 3.438359 0.000000 13 H 2.183419 2.495129 0.000000 14 H 1.089795 4.304912 2.459210 0.000000 15 H 4.605571 4.943271 6.017198 5.561667 0.000000 16 H 4.925397 3.713868 5.565337 6.009613 2.119563 17 O 4.866797 4.082099 5.556209 5.854659 2.967186 18 O 6.009093 6.359120 7.378645 6.850706 2.856817 19 S 4.867563 5.045318 6.049689 5.753870 2.614556 16 17 18 19 16 H 0.000000 17 O 2.332422 0.000000 18 O 3.758701 2.583664 0.000000 19 S 3.061630 1.425485 1.419429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993363 0.6659378 0.5787953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031177001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000482 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737369698959E-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=9.27D-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 -0.001363506 0.000134743 0.002140018 2 6 -0.000553105 0.000146057 0.000648889 3 6 -0.000837360 0.000193811 0.000728492 4 6 -0.001823448 0.000477563 0.001972859 5 1 0.000013176 0.000005255 -0.000019301 6 1 -0.000138261 0.000016859 0.000256238 7 6 -0.000081452 0.000013928 -0.000038345 8 6 -0.000734695 -0.000038817 0.000345485 9 1 -0.000248843 0.000001651 0.000321533 10 6 -0.000227439 -0.000180670 -0.000280198 11 6 0.000065652 -0.000152678 -0.000457800 12 1 -0.000083901 -0.000007530 0.000037985 13 1 -0.000001699 -0.000029078 -0.000057847 14 1 0.000037886 -0.000017428 -0.000080048 15 1 -0.000089535 0.000037953 0.000090061 16 1 -0.000115877 0.000052121 0.000065450 17 8 0.002278396 0.000190935 -0.002370164 18 8 0.000329367 -0.001391717 -0.000309379 19 16 0.003574642 0.000547043 -0.002993926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574642 RMS 0.000958123 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15402 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495390 -1.056023 1.255469 2 6 0 -0.649589 -0.605833 0.697010 3 6 0 -0.965192 0.835345 0.568821 4 6 0 -0.129726 1.803405 0.998213 5 1 0 -1.380381 -2.615317 0.238781 6 1 0 0.752452 -2.104986 1.308348 7 6 0 -1.620159 -1.557344 0.135992 8 6 0 -2.212839 1.198718 -0.116772 9 1 0 -0.308340 2.856173 0.823014 10 6 0 -3.067183 0.268621 -0.588369 11 6 0 -2.763826 -1.148325 -0.450049 12 1 0 -2.416923 2.265157 -0.221783 13 1 0 -3.996907 0.537979 -1.085414 14 1 0 -3.493585 -1.856590 -0.841691 15 1 0 1.173448 -0.440483 1.831906 16 1 0 0.783913 1.622689 1.547842 17 8 0 1.515889 1.183290 -0.646006 18 8 0 3.222012 -0.696773 -0.160273 19 16 0 2.005845 -0.153611 -0.648585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351120 0.000000 3 C 2.486375 1.480889 0.000000 4 C 2.938244 2.483024 1.348896 0.000000 5 H 2.642645 2.186792 3.491186 4.654673 0.000000 6 H 1.081295 2.141708 3.484644 4.018699 2.439957 7 C 2.445424 1.470415 2.518191 3.776168 1.089664 8 C 3.781721 2.522380 1.469252 2.438892 3.919984 9 H 4.017248 3.481065 2.140050 1.082090 5.606051 10 C 4.224493 2.874305 2.465488 3.674432 3.441886 11 C 3.679647 2.465774 2.864983 4.212915 2.130839 12 H 4.657690 3.494314 2.185621 2.633035 5.010546 13 H 5.310490 3.961045 3.466442 4.571421 4.306156 14 H 4.577216 3.467032 3.953332 5.300599 2.491730 15 H 1.082096 2.153785 2.792293 2.725498 3.713488 16 H 2.710023 2.783011 2.153545 1.081428 4.935434 17 O 3.109911 3.113510 2.784354 2.407498 4.858049 18 O 3.093194 3.966421 4.517924 4.339024 5.002207 19 S 2.592535 3.011056 3.359639 3.332044 4.279479 6 7 8 9 10 6 H 0.000000 7 C 2.702520 0.000000 8 C 4.662443 2.830378 0.000000 9 H 5.096462 4.655320 2.693970 0.000000 10 C 4.880692 2.439820 1.348105 4.037157 0.000000 11 C 4.046155 1.348597 2.433777 4.866837 1.455642 12 H 5.611095 3.921014 1.090857 2.426319 2.131520 13 H 5.939004 3.395753 2.134887 4.756222 1.088115 14 H 4.765836 2.134276 3.391272 5.926817 2.182318 15 H 1.794970 3.453656 4.236894 3.752533 4.933914 16 H 3.735493 4.229124 3.454159 1.799965 4.607367 17 O 3.900653 4.237616 3.766131 2.878258 4.673808 18 O 3.199787 4.926964 5.756074 5.104280 6.377242 19 S 3.034542 3.966602 4.461941 4.071837 5.090925 11 12 13 14 15 11 C 0.000000 12 H 3.438648 0.000000 13 H 2.183529 2.495065 0.000000 14 H 1.089757 4.304914 2.459003 0.000000 15 H 4.605484 4.942559 6.016703 5.561895 0.000000 16 H 4.925092 3.713446 5.564788 6.009345 2.118752 17 O 4.877580 4.100903 5.567802 5.862933 2.982274 18 O 6.009836 6.369804 7.381957 6.848996 2.868986 19 S 4.876334 5.058999 6.058230 5.760309 2.632113 16 17 18 19 16 H 0.000000 17 O 2.354109 0.000000 18 O 3.773843 2.584846 0.000000 19 S 3.077767 1.423857 1.418638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863366 0.6624815 0.5769830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091905907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783975974701E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=5.89D-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 -0.001245328 0.000202181 0.001936939 2 6 -0.000555919 0.000155896 0.000644565 3 6 -0.000833132 0.000179495 0.000714277 4 6 -0.001666729 0.000408497 0.001772307 5 1 0.000013823 0.000006441 -0.000015895 6 1 -0.000122969 0.000023170 0.000230417 7 6 -0.000076133 0.000023426 -0.000019443 8 6 -0.000738268 -0.000047102 0.000366811 9 1 -0.000219429 0.000000383 0.000278585 10 6 -0.000225143 -0.000182381 -0.000264634 11 6 0.000085393 -0.000149399 -0.000466966 12 1 -0.000085713 -0.000008539 0.000043561 13 1 -0.000002520 -0.000028789 -0.000054095 14 1 0.000041942 -0.000016981 -0.000082169 15 1 -0.000086906 0.000041986 0.000090929 16 1 -0.000110179 0.000044815 0.000073655 17 8 0.002149746 0.000204031 -0.002154894 18 8 0.000290621 -0.001365588 -0.000308397 19 16 0.003386843 0.000508457 -0.002785556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386843 RMS 0.000894412 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716913 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42330 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486383 -1.054365 1.269180 2 6 0 -0.653437 -0.604784 0.701820 3 6 0 -0.971091 0.836890 0.574107 4 6 0 -0.141767 1.805969 1.010702 5 1 0 -1.379176 -2.614865 0.237509 6 1 0 0.742847 -2.103110 1.326944 7 6 0 -1.620831 -1.557195 0.135820 8 6 0 -2.218381 1.198373 -0.114069 9 1 0 -0.326615 2.859099 0.845115 10 6 0 -3.068845 0.267353 -0.590268 11 6 0 -2.763058 -1.149518 -0.453480 12 1 0 -2.424479 2.264551 -0.217736 13 1 0 -3.997445 0.535458 -1.090140 14 1 0 -3.490053 -1.858345 -0.849125 15 1 0 1.166956 -0.435800 1.838908 16 1 0 0.775783 1.625540 1.553617 17 8 0 1.527564 1.184220 -0.657364 18 8 0 3.223681 -0.704326 -0.161914 19 16 0 2.014841 -0.152108 -0.656044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350263 0.000000 3 C 2.486806 1.481770 0.000000 4 C 2.939880 2.483737 1.348150 0.000000 5 H 2.641934 2.186940 3.492055 4.655404 0.000000 6 H 1.081192 2.141347 3.485391 4.020379 2.439619 7 C 2.444932 1.470814 2.519108 3.776761 1.089680 8 C 3.782056 2.523113 1.469689 2.438567 3.920287 9 H 4.019452 3.482217 2.139655 1.081975 5.607259 10 C 4.224231 2.874771 2.465910 3.673994 3.442002 11 C 3.679059 2.466162 2.865815 4.213063 2.130689 12 H 4.658244 3.495033 2.185764 2.632514 5.010849 13 H 5.310239 3.961523 3.466900 4.570994 4.306103 14 H 4.576641 3.467454 3.954119 5.300677 2.491767 15 H 1.081846 2.152987 2.791184 2.724741 3.714241 16 H 2.710451 2.782548 2.152435 1.081299 4.935283 17 O 3.131596 3.131244 2.807211 2.440427 4.866516 18 O 3.108595 3.973411 4.529149 4.359226 4.999599 19 S 2.618538 3.027941 3.377452 3.356050 4.287536 6 7 8 9 10 6 H 0.000000 7 C 2.702549 0.000000 8 C 4.663172 2.830665 0.000000 9 H 5.098963 4.656366 2.693849 0.000000 10 C 4.880962 2.439861 1.347906 4.036991 0.000000 11 C 4.046062 1.348391 2.434022 4.867403 1.455932 12 H 5.611992 3.921301 1.090853 2.425731 2.131382 13 H 5.939251 3.395655 2.134769 4.755997 1.088141 14 H 4.765777 2.134198 3.391310 5.927231 2.182433 15 H 1.794964 3.453953 4.236171 3.751632 4.933287 16 H 3.735678 4.228913 3.453790 1.799701 4.606742 17 O 3.919158 4.249340 3.785165 2.915586 4.687443 18 O 3.213695 4.928015 5.765292 5.129981 6.381499 19 S 3.058859 3.977365 4.476350 4.099178 5.101386 11 12 13 14 15 11 C 0.000000 12 H 3.438907 0.000000 13 H 2.183619 2.495010 0.000000 14 H 1.089722 4.304925 2.458826 0.000000 15 H 4.605371 4.941668 6.016120 5.562094 0.000000 16 H 4.924711 3.713179 5.564300 6.008992 2.117435 17 O 4.888491 4.120561 5.579777 5.871155 2.997645 18 O 6.010346 6.381149 7.385346 6.846769 2.881929 19 S 4.885098 5.073452 6.067024 5.766489 2.650316 16 17 18 19 16 H 0.000000 17 O 2.376631 0.000000 18 O 3.789924 2.586289 0.000000 19 S 3.094818 1.422397 1.417887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736373 0.6589919 0.5751393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180119985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827115296255E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=6.42D-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=5.40D-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 -0.001126532 0.000249007 0.001735822 2 6 -0.000549169 0.000161361 0.000629808 3 6 -0.000817766 0.000165973 0.000691688 4 6 -0.001519159 0.000354384 0.001580226 5 1 0.000014168 0.000007306 -0.000012760 6 1 -0.000107732 0.000027288 0.000204130 7 6 -0.000069936 0.000030365 -0.000003694 8 6 -0.000732166 -0.000053562 0.000378998 9 1 -0.000193091 0.000000697 0.000238928 10 6 -0.000219838 -0.000181062 -0.000245728 11 6 0.000101666 -0.000144632 -0.000465750 12 1 -0.000086253 -0.000009514 0.000047531 13 1 -0.000003223 -0.000028223 -0.000049871 14 1 0.000044977 -0.000016064 -0.000082263 15 1 -0.000083052 0.000044119 0.000089481 16 1 -0.000104136 0.000039145 0.000077748 17 8 0.002025908 0.000211955 -0.001942401 18 8 0.000250660 -0.001319938 -0.000304011 19 16 0.003174675 0.000461394 -0.002567882 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174675 RMS 0.000828898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100837 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69258 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477592 -1.052255 1.282488 2 6 0 -0.657565 -0.603582 0.706876 3 6 0 -0.977376 0.838420 0.579627 4 6 0 -0.153644 1.808425 1.022772 5 1 0 -1.377847 -2.614321 0.236397 6 1 0 0.733745 -2.100719 1.344772 7 6 0 -1.621477 -1.556989 0.135761 8 6 0 -2.224281 1.197970 -0.111048 9 1 0 -0.344105 2.861755 0.865740 10 6 0 -3.070618 0.265962 -0.592179 11 6 0 -2.762132 -1.150750 -0.457168 12 1 0 -2.432675 2.263857 -0.213038 13 1 0 -3.998100 0.532771 -1.094865 14 1 0 -3.486062 -1.860218 -0.857167 15 1 0 1.160108 -0.430796 1.846292 16 1 0 0.767136 1.628354 1.560100 17 8 0 1.539501 1.185306 -0.668448 18 8 0 3.225271 -0.712221 -0.163652 19 16 0 2.023952 -0.150640 -0.663493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349525 0.000000 3 C 2.487085 1.482512 0.000000 4 C 2.940987 2.484252 1.347524 0.000000 5 H 2.641403 2.187059 3.492793 4.655936 0.000000 6 H 1.081097 2.141044 3.485960 4.021511 2.439488 7 C 2.444551 1.471150 2.519894 3.777213 1.089694 8 C 3.782270 2.523725 1.470061 2.438388 3.920552 9 H 4.020987 3.483110 2.139340 1.081867 5.608217 10 C 4.223963 2.875148 2.466273 3.673689 3.442098 11 C 3.678575 2.466494 2.866548 4.213211 2.130567 12 H 4.658632 3.495636 2.185884 2.632228 5.011115 13 H 5.309984 3.961911 3.467293 4.570724 4.306062 14 H 4.576186 3.467818 3.954811 5.300766 2.491811 15 H 1.081626 2.152222 2.790015 2.723645 3.714937 16 H 2.710455 2.781961 2.151429 1.081196 4.934920 17 O 3.152853 3.149403 2.830670 2.472902 4.875124 18 O 3.123570 3.980708 4.540836 4.379307 4.996671 19 S 2.644046 3.045259 3.395814 3.379845 4.295552 6 7 8 9 10 6 H 0.000000 7 C 2.702669 0.000000 8 C 4.663762 2.830916 0.000000 9 H 5.100723 4.657236 2.693948 0.000000 10 C 4.881202 2.439889 1.347744 4.037021 0.000000 11 C 4.046057 1.348217 2.434250 4.867970 1.456182 12 H 5.612710 3.921552 1.090846 2.425566 2.131268 13 H 5.939482 3.395567 2.134671 4.756029 1.088165 14 H 4.765831 2.134135 3.391357 5.927675 2.182535 15 H 1.794979 3.454192 4.235344 3.750337 4.932611 16 H 3.735433 4.228549 3.453483 1.799520 4.606167 17 O 3.937037 4.261305 3.804854 2.951642 4.701512 18 O 3.226604 4.928920 5.774878 5.154939 6.385820 19 S 3.082300 3.988205 4.491261 4.125624 5.112073 11 12 13 14 15 11 C 0.000000 12 H 3.439140 0.000000 13 H 2.183693 2.494962 0.000000 14 H 1.089688 4.304942 2.458674 0.000000 15 H 4.605239 4.940656 6.015477 5.562269 0.000000 16 H 4.924279 3.713041 5.563867 6.008578 2.115758 17 O 4.899577 4.141118 5.592196 5.879381 3.013245 18 O 6.010612 6.393109 7.388792 6.844038 2.895509 19 S 4.893812 5.088638 6.076038 5.772385 2.669033 16 17 18 19 16 H 0.000000 17 O 2.399847 0.000000 18 O 3.806841 2.587904 0.000000 19 S 3.112679 1.421080 1.417174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612344 0.6554802 0.5732639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297622109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866852615809E-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=9.78D-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 -0.001012575 0.000278242 0.001545126 2 6 -0.000534099 0.000163417 0.000606017 3 6 -0.000793577 0.000153679 0.000662552 4 6 -0.001385060 0.000313505 0.001403328 5 1 0.000014340 0.000007931 -0.000010102 6 1 -0.000093417 0.000029579 0.000178931 7 6 -0.000062914 0.000035441 0.000008089 8 6 -0.000718286 -0.000058660 0.000382814 9 1 -0.000170429 0.000001823 0.000203915 10 6 -0.000212764 -0.000177494 -0.000224612 11 6 0.000113715 -0.000138800 -0.000455165 12 1 -0.000085665 -0.000010475 0.000049927 13 1 -0.000003827 -0.000027457 -0.000045430 14 1 0.000046939 -0.000014836 -0.000080502 15 1 -0.000078447 0.000044689 0.000086484 16 1 -0.000098100 0.000035026 0.000078707 17 8 0.001910074 0.000216018 -0.001740808 18 8 0.000211672 -0.001261229 -0.000296734 19 16 0.002952421 0.000409601 -0.002352538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952421 RMS 0.000764572 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96186 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469028 -1.049760 1.295366 2 6 0 -0.661925 -0.602239 0.712129 3 6 0 -0.984007 0.839945 0.585351 4 6 0 -0.165417 1.810836 1.034436 5 1 0 -1.376389 -2.613690 0.235425 6 1 0 0.725165 -2.097884 1.361752 7 6 0 -1.622087 -1.556729 0.135797 8 6 0 -2.230520 1.197511 -0.107739 9 1 0 -0.360961 2.864233 0.884979 10 6 0 -3.072502 0.264457 -0.594079 11 6 0 -2.761058 -1.152020 -0.461064 12 1 0 -2.441482 2.263071 -0.207752 13 1 0 -3.998880 0.529919 -1.099552 14 1 0 -3.481655 -1.862198 -0.865707 15 1 0 1.152973 -0.425533 1.853985 16 1 0 0.758028 1.631213 1.567155 17 8 0 1.551751 1.186541 -0.679246 18 8 0 3.226769 -0.720414 -0.165480 19 16 0 2.033138 -0.149226 -0.670915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348886 0.000000 3 C 2.487251 1.483141 0.000000 4 C 2.941702 2.484619 1.346995 0.000000 5 H 2.641007 2.187153 3.493423 4.656318 0.000000 6 H 1.081008 2.140790 3.486390 4.022234 2.439507 7 C 2.444254 1.471435 2.520573 3.777556 1.089706 8 C 3.782392 2.524237 1.470381 2.438315 3.920785 9 H 4.022019 3.483803 2.139090 1.081767 5.608980 10 C 4.223695 2.875451 2.466587 3.673485 3.442180 11 C 3.678173 2.466779 2.867197 4.213358 2.130466 12 H 4.658893 3.496142 2.185985 2.632113 5.011350 13 H 5.309728 3.962226 3.467632 4.570568 4.306030 14 H 4.575826 3.468132 3.955425 5.300864 2.491861 15 H 1.081432 2.151491 2.788826 2.722344 3.715567 16 H 2.710167 2.781303 2.150519 1.081113 4.934414 17 O 3.173708 3.167968 2.854716 2.505018 4.883890 18 O 3.138101 3.988246 4.552923 4.399312 4.993424 19 S 2.669019 3.062907 3.414649 3.403485 4.303477 6 7 8 9 10 6 H 0.000000 7 C 2.702852 0.000000 8 C 4.664237 2.831137 0.000000 9 H 5.101920 4.657962 2.694198 0.000000 10 C 4.881414 2.439905 1.347609 4.037190 0.000000 11 C 4.046118 1.348068 2.434462 4.868530 1.456398 12 H 5.613282 3.921773 1.090838 2.425701 2.131172 13 H 5.939694 3.395487 2.134589 4.756242 1.088187 14 H 4.765968 2.134084 3.391412 5.928135 2.182624 15 H 1.795014 3.454379 4.234460 3.748803 4.931910 16 H 3.734895 4.228086 3.453229 1.799400 4.605640 17 O 3.954284 4.273532 3.825221 2.986623 4.716059 18 O 3.238500 4.929665 5.784788 5.179282 6.390186 19 S 3.104802 3.999065 4.506623 4.151319 5.122948 11 12 13 14 15 11 C 0.000000 12 H 3.439352 0.000000 13 H 2.183755 2.494917 0.000000 14 H 1.089655 4.304964 2.458543 0.000000 15 H 4.605092 4.939581 6.014803 5.562419 0.000000 16 H 4.923822 3.713005 5.563484 6.008132 2.113872 17 O 4.910885 4.162588 5.605115 5.887678 3.029036 18 O 6.010635 6.405626 7.392282 6.840829 2.909609 19 S 4.902444 5.104501 6.085246 5.777989 2.688151 16 17 18 19 16 H 0.000000 17 O 2.423643 0.000000 18 O 3.824507 2.589617 0.000000 19 S 3.131266 1.419886 1.416500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491221 0.6519562 0.5713571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445222102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903358548300E-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=9.90D-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 -0.000906657 0.000293712 0.001369651 2 6 -0.000512353 0.000162946 0.000574988 3 6 -0.000762839 0.000142738 0.000628521 4 6 -0.001265796 0.000283050 0.001244991 5 1 0.000014452 0.000008385 -0.000008043 6 1 -0.000080488 0.000030499 0.000155755 7 6 -0.000055062 0.000039166 0.000015651 8 6 -0.000698266 -0.000062651 0.000379160 9 1 -0.000151388 0.000003195 0.000173965 10 6 -0.000204982 -0.000172390 -0.000202108 11 6 0.000121302 -0.000132265 -0.000436679 12 1 -0.000084100 -0.000011406 0.000050853 13 1 -0.000004379 -0.000026560 -0.000040925 14 1 0.000047849 -0.000013444 -0.000077178 15 1 -0.000073495 0.000044098 0.000082549 16 1 -0.000092317 0.000032154 0.000077526 17 8 0.001803091 0.000217107 -0.001554722 18 8 0.000174885 -0.001194866 -0.000287125 19 16 0.002730544 0.000356531 -0.002146831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730544 RMS 0.000703285 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379889 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23115 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460696 -1.046939 1.307802 2 6 0 -0.666469 -0.600765 0.717526 3 6 0 -0.990946 0.841476 0.591239 4 6 0 -0.177140 1.813252 1.045724 5 1 0 -1.374789 -2.612976 0.234557 6 1 0 0.717107 -2.094675 1.377847 7 6 0 -1.622648 -1.556417 0.135905 8 6 0 -2.237074 1.196994 -0.104179 9 1 0 -0.377336 2.866608 0.902960 10 6 0 -3.074498 0.262842 -0.595941 11 6 0 -2.759855 -1.153324 -0.465111 12 1 0 -2.450852 2.262190 -0.201960 13 1 0 -3.999798 0.526907 -1.104157 14 1 0 -3.476888 -1.864274 -0.874617 15 1 0 1.145609 -0.420067 1.861929 16 1 0 0.748497 1.634187 1.574679 17 8 0 1.564354 1.187917 -0.689748 18 8 0 3.228163 -0.728866 -0.167388 19 16 0 2.042367 -0.147883 -0.678295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348332 0.000000 3 C 2.487336 1.483675 0.000000 4 C 2.942144 2.484881 1.346546 0.000000 5 H 2.640706 2.187229 3.493966 4.656592 0.000000 6 H 1.080927 2.140578 3.486715 4.022670 2.439626 7 C 2.444020 1.471677 2.521164 3.777821 1.089717 8 C 3.782445 2.524665 1.470658 2.438315 3.920988 9 H 4.022691 3.484345 2.138889 1.081675 5.609591 10 C 4.223429 2.875694 2.466860 3.673352 3.442247 11 C 3.677837 2.467025 2.867776 4.213503 2.130382 12 H 4.659059 3.496568 2.186074 2.632115 5.011557 13 H 5.309477 3.962481 3.467926 4.570491 4.306007 14 H 4.575539 3.468404 3.955973 5.300966 2.491916 15 H 1.081263 2.150799 2.787653 2.720950 3.716126 16 H 2.709703 2.780621 2.149700 1.081047 4.933829 17 O 3.194190 3.186907 2.879324 2.536869 4.892820 18 O 3.152179 3.995954 4.565344 4.419286 4.989849 19 S 2.693431 3.080781 3.433881 3.427025 4.311257 6 7 8 9 10 6 H 0.000000 7 C 2.703071 0.000000 8 C 4.664619 2.831330 0.000000 9 H 5.102710 4.658575 2.694543 0.000000 10 C 4.881597 2.439911 1.347497 4.037447 0.000000 11 C 4.046220 1.347940 2.434659 4.869072 1.456585 12 H 5.613735 3.921968 1.090828 2.426033 2.131091 13 H 5.939884 3.395413 2.134518 4.756569 1.088207 14 H 4.766159 2.134042 3.391470 5.928595 2.182704 15 H 1.795066 3.454518 4.233557 3.747161 4.931205 16 H 3.734186 4.227571 3.453019 1.799325 4.605157 17 O 3.970918 4.286030 3.846274 3.020742 4.731121 18 O 3.249399 4.930233 5.794976 5.203143 6.394581 19 S 3.126345 4.009891 4.522380 4.176421 5.133983 11 12 13 14 15 11 C 0.000000 12 H 3.439544 0.000000 13 H 2.183807 2.494875 0.000000 14 H 1.089625 4.304987 2.458428 0.000000 15 H 4.604935 4.938489 6.014120 5.562543 0.000000 16 H 4.923362 3.713041 5.563141 6.007675 2.111912 17 O 4.922464 4.184959 5.618581 5.896114 3.044999 18 O 6.010421 6.418631 7.395804 6.837180 2.924127 19 S 4.910977 5.120973 6.094625 5.783313 2.707582 16 17 18 19 16 H 0.000000 17 O 2.447940 0.000000 18 O 3.842858 2.591366 0.000000 19 S 3.150519 1.418799 1.415867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372953 0.6484286 0.5694191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623319150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936858956976E-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=9.97D-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=9.99D-06 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 -0.000810351 0.000299198 0.001211595 2 6 -0.000485753 0.000160646 0.000538757 3 6 -0.000727639 0.000133121 0.000591192 4 6 -0.001160986 0.000260025 0.001106209 5 1 0.000014578 0.000008719 -0.000006613 6 1 -0.000069121 0.000030486 0.000135056 7 6 -0.000046429 0.000041880 0.000019227 8 6 -0.000673501 -0.000065646 0.000369096 9 1 -0.000135561 0.000004463 0.000148895 10 6 -0.000197276 -0.000166360 -0.000178896 11 6 0.000124624 -0.000125332 -0.000412060 12 1 -0.000081718 -0.000012263 0.000050481 13 1 -0.000004929 -0.000025592 -0.000036456 14 1 0.000047784 -0.000012018 -0.000072658 15 1 -0.000068512 0.000042725 0.000078107 16 1 -0.000086927 0.000030157 0.000075055 17 8 0.001704539 0.000215896 -0.001386303 18 8 0.000140905 -0.001125136 -0.000275743 19 16 0.002516270 0.000305031 -0.001954939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516270 RMS 0.000646080 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244899 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50044 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452596 -1.043842 1.319797 2 6 0 -0.671148 -0.599169 0.723008 3 6 0 -0.998151 0.843018 0.597249 4 6 0 -0.188863 1.815709 1.056676 5 1 0 -1.373027 -2.612182 0.233745 6 1 0 0.709554 -2.091148 1.393061 7 6 0 -1.623144 -1.556055 0.136053 8 6 0 -2.243912 1.196418 -0.100415 9 1 0 -0.393375 2.868935 0.919836 10 6 0 -3.076611 0.261123 -0.597738 11 6 0 -2.758544 -1.154659 -0.469249 12 1 0 -2.460727 2.261210 -0.195762 13 1 0 -4.000869 0.523737 -1.108636 14 1 0 -3.471826 -1.866435 -0.883763 15 1 0 1.138059 -0.414445 1.870079 16 1 0 0.738570 1.637327 1.582602 17 8 0 1.577337 1.189431 -0.699955 18 8 0 3.229443 -0.737541 -0.169365 19 16 0 2.051611 -0.146624 -0.685625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347847 0.000000 3 C 2.487365 1.484133 0.000000 4 C 2.942403 2.485070 1.346161 0.000000 5 H 2.640472 2.187289 3.494435 4.656789 0.000000 6 H 1.080854 2.140400 3.486962 4.022915 2.439801 7 C 2.443830 1.471884 2.521680 3.778029 1.089728 8 C 3.782449 2.525024 1.470900 2.438362 3.921166 9 H 4.023116 3.484773 2.138728 1.081589 5.610087 10 C 4.223171 2.875886 2.467101 3.673270 3.442303 11 C 3.677551 2.467239 2.868295 4.213644 2.130313 12 H 4.659156 3.496927 2.186152 2.632193 5.011738 13 H 5.309231 3.962686 3.468184 4.570466 4.305988 14 H 4.575305 3.468641 3.956463 5.301070 2.491971 15 H 1.081117 2.150146 2.786522 2.719546 3.716610 16 H 2.709154 2.779950 2.148964 1.080995 4.933212 17 O 3.214335 3.206181 2.904459 2.568548 4.901908 18 O 3.165802 4.003759 4.578037 4.439265 4.985930 19 S 2.717272 3.098783 3.453434 3.450519 4.318838 6 7 8 9 10 6 H 0.000000 7 C 2.703307 0.000000 8 C 4.664925 2.831498 0.000000 9 H 5.103217 4.659097 2.694941 0.000000 10 C 4.881752 2.439908 1.347403 4.037755 0.000000 11 C 4.046345 1.347829 2.434841 4.869588 1.456749 12 H 5.614095 3.922137 1.090817 2.426485 2.131020 13 H 5.940050 3.395344 2.134458 4.756959 1.088226 14 H 4.766378 2.134007 3.391531 5.929044 2.182776 15 H 1.795132 3.454615 4.232665 3.745509 4.930513 16 H 3.733402 4.227042 3.452846 1.799283 4.604717 17 O 3.986974 4.298800 3.868002 3.054204 4.746728 18 O 3.259336 4.930602 5.805391 5.226647 6.398996 19 S 3.146940 4.020631 4.538474 4.201078 5.145156 11 12 13 14 15 11 C 0.000000 12 H 3.439717 0.000000 13 H 2.183850 2.494833 0.000000 14 H 1.089595 4.305012 2.458328 0.000000 15 H 4.604768 4.937417 6.013444 5.562640 0.000000 16 H 4.922914 3.713126 5.562834 6.007224 2.109976 17 O 4.934354 4.208192 5.632633 5.904757 3.061120 18 O 6.009984 6.432048 7.399356 6.833138 2.938981 19 S 4.919405 5.137978 6.104165 5.788382 2.727257 16 17 18 19 16 H 0.000000 17 O 2.472692 0.000000 18 O 3.861843 2.593106 0.000000 19 S 3.170395 1.417809 1.415272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257496 0.6449044 0.5674510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832277670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967602311709E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.000724130 0.000297884 0.001071324 2 6 -0.000456075 0.000157059 0.000499408 3 6 -0.000689779 0.000124670 0.000552040 4 6 -0.001069269 0.000241859 0.000986361 5 1 0.000014755 0.000008974 -0.000005766 6 1 -0.000059293 0.000029903 0.000116948 7 6 -0.000037220 0.000043785 0.000019460 8 6 -0.000645211 -0.000067697 0.000353846 9 1 -0.000122425 0.000005453 0.000128208 10 6 -0.000190100 -0.000159886 -0.000155630 11 6 0.000124175 -0.000118253 -0.000383192 12 1 -0.000078682 -0.000012998 0.000049025 13 1 -0.000005507 -0.000024598 -0.000032105 14 1 0.000046878 -0.000010652 -0.000067341 15 1 -0.000063702 0.000040895 0.000073504 16 1 -0.000081997 0.000028691 0.000071944 17 8 0.001613509 0.000212810 -0.001236034 18 8 0.000109830 -0.001055138 -0.000263158 19 16 0.002314243 0.000257238 -0.001778844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314243 RMS 0.000593443 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230919 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76973 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444723 -1.040510 1.331359 2 6 0 -0.675917 -0.597459 0.728517 3 6 0 -1.005584 0.844576 0.603337 4 6 0 -0.200627 1.818232 1.067340 5 1 0 -1.371082 -2.611309 0.232937 6 1 0 0.702483 -2.087351 1.407421 7 6 0 -1.623559 -1.555644 0.136213 8 6 0 -2.250999 1.195786 -0.096497 9 1 0 -0.409202 2.871252 0.935766 10 6 0 -3.078847 0.259307 -0.599443 11 6 0 -2.757153 -1.156025 -0.473418 12 1 0 -2.471037 2.260132 -0.189267 13 1 0 -4.002113 0.520414 -1.112940 14 1 0 -3.466539 -1.868675 -0.893010 15 1 0 1.130358 -0.408697 1.878401 16 1 0 0.728261 1.640660 1.590881 17 8 0 1.590717 1.191075 -0.709872 18 8 0 3.230598 -0.746412 -0.171399 19 16 0 2.060848 -0.145453 -0.692897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347422 0.000000 3 C 2.487359 1.484526 0.000000 4 C 2.942547 2.485209 1.345830 0.000000 5 H 2.640282 2.187337 3.494843 4.656933 0.000000 6 H 1.080787 2.140251 3.487153 4.023038 2.440003 7 C 2.443671 1.472062 2.522133 3.778197 1.089738 8 C 3.782421 2.525323 1.471113 2.438438 3.921320 9 H 4.023376 3.485118 2.138596 1.081511 5.610495 10 C 4.222921 2.876038 2.467314 3.673222 3.442347 11 C 3.677305 2.467425 2.868763 4.213782 2.130253 12 H 4.659205 3.497229 2.186223 2.632318 5.011895 13 H 5.308995 3.962850 3.468411 4.570476 4.305972 14 H 4.575111 3.468848 3.956904 5.301173 2.492028 15 H 1.080989 2.149533 2.785450 2.718189 3.717022 16 H 2.708582 2.779311 2.148304 1.080953 4.932595 17 O 3.234176 3.225748 2.930078 2.600138 4.911136 18 O 3.178973 4.011595 4.590936 4.459279 4.981644 19 S 2.740547 3.116827 3.473238 3.474012 4.326171 6 7 8 9 10 6 H 0.000000 7 C 2.703544 0.000000 8 C 4.665170 2.831643 0.000000 9 H 5.103532 4.659544 2.695361 0.000000 10 C 4.881881 2.439897 1.347323 4.038084 0.000000 11 C 4.046480 1.347731 2.435010 4.870075 1.456892 12 H 5.614379 3.922283 1.090805 2.427000 2.130957 13 H 5.940191 3.395278 2.134405 4.757378 1.088244 14 H 4.766607 2.133978 3.391591 5.929472 2.182841 15 H 1.795209 3.454673 4.231804 3.743911 4.929842 16 H 3.732611 4.226521 3.452702 1.799265 4.604316 17 O 4.002495 4.311832 3.890376 3.087198 4.762899 18 O 3.268357 4.930752 5.815981 5.249899 6.403419 19 S 3.166616 4.031242 4.554847 4.225423 5.156455 11 12 13 14 15 11 C 0.000000 12 H 3.439874 0.000000 13 H 2.183887 2.494792 0.000000 14 H 1.089567 4.305035 2.458242 0.000000 15 H 4.604594 4.936390 6.012788 5.562708 0.000000 16 H 4.922488 3.713244 5.562557 6.006788 2.108131 17 O 4.946590 4.232228 5.647299 5.913666 3.077395 18 O 6.009339 6.445794 7.402935 6.828751 2.954106 19 S 4.927733 5.155430 6.113862 5.793233 2.747123 16 17 18 19 16 H 0.000000 17 O 2.497883 0.000000 18 O 3.881421 2.594806 0.000000 19 S 3.190867 1.416905 1.414718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144809 0.6413896 0.5654543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072641481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995839320825E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=6.00D-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 -0.000647731 0.000292193 0.000948135 2 6 -0.000424920 0.000152558 0.000458867 3 6 -0.000650735 0.000117192 0.000512437 4 6 -0.000988919 0.000226620 0.000883828 5 1 0.000014974 0.000009177 -0.000005393 6 1 -0.000050892 0.000029004 0.000101331 7 6 -0.000027730 0.000045021 0.000017225 8 6 -0.000614457 -0.000068848 0.000334728 9 1 -0.000111452 0.000006106 0.000111267 10 6 -0.000183599 -0.000153327 -0.000132966 11 6 0.000120654 -0.000111214 -0.000351897 12 1 -0.000075153 -0.000013563 0.000046729 13 1 -0.000006108 -0.000023608 -0.000027952 14 1 0.000045290 -0.000009407 -0.000061597 15 1 -0.000059201 0.000038835 0.000068924 16 1 -0.000077534 0.000027495 0.000068626 17 8 0.001528974 0.000208203 -0.001103310 18 8 0.000081533 -0.000986949 -0.000249883 19 16 0.002127009 0.000214514 -0.001619099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127009 RMS 0.000545480 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03902 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437071 -1.036972 1.342504 2 6 0 -0.680737 -0.595644 0.734005 3 6 0 -1.013206 0.846153 0.609463 4 6 0 -0.212464 1.820830 1.077765 5 1 0 -1.368935 -2.610357 0.232080 6 1 0 0.695866 -2.083319 1.420974 7 6 0 -1.623881 -1.555185 0.136357 8 6 0 -2.258297 1.195097 -0.092477 9 1 0 -0.424914 2.873580 0.950904 10 6 0 -3.081211 0.257399 -0.601031 11 6 0 -2.755707 -1.157418 -0.477563 12 1 0 -2.481709 2.258957 -0.182585 13 1 0 -4.003543 0.516942 -1.117030 14 1 0 -3.461094 -1.870985 -0.902238 15 1 0 1.122528 -0.402848 1.886869 16 1 0 0.717580 1.644198 1.599502 17 8 0 1.604498 1.192845 -0.719509 18 8 0 3.231616 -0.755452 -0.173478 19 16 0 2.070063 -0.144373 -0.700108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347047 0.000000 3 C 2.487330 1.484865 0.000000 4 C 2.942621 2.485316 1.345544 0.000000 5 H 2.640120 2.187376 3.495200 4.657040 0.000000 6 H 1.080728 2.140126 3.487303 4.023087 2.440213 7 C 2.443534 1.472216 2.522533 3.778336 1.089747 8 C 3.782369 2.525574 1.471304 2.438533 3.921452 9 H 4.023529 3.485399 2.138488 1.081439 5.610833 10 C 4.222681 2.876157 2.467504 3.673198 3.442381 11 C 3.677089 2.467587 2.869186 4.213916 2.130203 12 H 4.659219 3.497483 2.186289 2.632473 5.012029 13 H 5.308767 3.962981 3.468613 4.570506 4.305957 14 H 4.574946 3.469030 3.957301 5.301274 2.492083 15 H 1.080879 2.148961 2.784444 2.716909 3.717366 16 H 2.708027 2.778717 2.147714 1.080921 4.932000 17 O 3.253747 3.245565 2.956135 2.631712 4.920485 18 O 3.191698 4.019399 4.603982 4.479344 4.976969 19 S 2.763270 3.134841 3.493232 3.497540 4.333216 6 7 8 9 10 6 H 0.000000 7 C 2.703774 0.000000 8 C 4.665364 2.831766 0.000000 9 H 5.103719 4.659932 2.695783 0.000000 10 C 4.881985 2.439880 1.347254 4.038419 0.000000 11 C 4.046615 1.347645 2.435166 4.870529 1.457018 12 H 5.614601 3.922406 1.090794 2.427544 2.130901 13 H 5.940309 3.395215 2.134358 4.757802 1.088262 14 H 4.766835 2.133954 3.391650 5.929875 2.182900 15 H 1.795294 3.454698 4.230983 3.742403 4.929199 16 H 3.731853 4.226024 3.452583 1.799263 4.603952 17 O 4.017527 4.325113 3.913357 3.119882 4.779641 18 O 3.276512 4.930661 5.826693 5.272980 6.407844 19 S 3.185423 4.041693 4.571444 4.249563 5.167868 11 12 13 14 15 11 C 0.000000 12 H 3.440015 0.000000 13 H 2.183917 2.494751 0.000000 14 H 1.089540 4.305057 2.458167 0.000000 15 H 4.604414 4.935420 6.012157 5.562746 0.000000 16 H 4.922090 3.713383 5.562307 6.006374 2.106409 17 O 4.959199 4.256991 5.662596 5.922893 3.093823 18 O 6.008501 6.459786 7.406539 6.824066 2.969447 19 S 4.935974 5.173244 6.123713 5.797908 2.767144 16 17 18 19 16 H 0.000000 17 O 2.523520 0.000000 18 O 3.901558 2.596445 0.000000 19 S 3.211916 1.416079 1.414201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034844 0.6378890 0.5634312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345203239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181078874E-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 -0.000580500 0.000283795 0.000840699 2 6 -0.000393560 0.000147419 0.000418774 3 6 -0.000611636 0.000110493 0.000473526 4 6 -0.000918150 0.000213007 0.000796483 5 1 0.000015203 0.000009343 -0.000005352 6 1 -0.000043755 0.000027955 0.000087984 7 6 -0.000018387 0.000045675 0.000013491 8 6 -0.000582188 -0.000069176 0.000313093 9 1 -0.000102185 0.000006439 0.000097416 10 6 -0.000177668 -0.000146877 -0.000111589 11 6 0.000114875 -0.000104384 -0.000319782 12 1 -0.000071294 -0.000013933 0.000043851 13 1 -0.000006713 -0.000022639 -0.000024066 14 1 0.000043197 -0.000008313 -0.000055738 15 1 -0.000055067 0.000036683 0.000064479 16 1 -0.000073497 0.000026394 0.000065331 17 8 0.001449968 0.000202377 -0.000986847 18 8 0.000055737 -0.000921775 -0.000236359 19 16 0.001955621 0.000177519 -0.001475395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955621 RMS 0.000502058 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448646 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30832 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429630 -1.033256 1.353253 2 6 0 -0.685575 -0.593732 0.739430 3 6 0 -1.020984 0.847747 0.615592 4 6 0 -0.224397 1.823504 1.087999 5 1 0 -1.366571 -2.609329 0.231137 6 1 0 0.689675 -2.079082 1.433775 7 6 0 -1.624099 -1.554679 0.136464 8 6 0 -2.265770 1.194355 -0.088402 9 1 0 -0.440585 2.875929 0.965390 10 6 0 -3.083707 0.255402 -0.602486 11 6 0 -2.754232 -1.158836 -0.481638 12 1 0 -2.492670 2.257688 -0.175820 13 1 0 -4.005173 0.513329 -1.120872 14 1 0 -3.455551 -1.873360 -0.911345 15 1 0 1.114588 -0.396911 1.895463 16 1 0 0.706534 1.647935 1.608460 17 8 0 1.618675 1.194733 -0.728881 18 8 0 3.232487 -0.764642 -0.175589 19 16 0 2.079246 -0.143380 -0.707258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346716 0.000000 3 C 2.487288 1.485159 0.000000 4 C 2.942651 2.485401 1.345296 0.000000 5 H 2.639979 2.187407 3.495513 4.657122 0.000000 6 H 1.080675 2.140021 3.487421 4.023092 2.440419 7 C 2.443412 1.472350 2.522888 3.778454 1.089757 8 C 3.782302 2.525783 1.471474 2.438638 3.921565 9 H 4.023610 3.485631 2.138397 1.081373 5.611117 10 C 4.222451 2.876248 2.467673 3.673192 3.442407 11 C 3.676897 2.467730 2.869571 4.214045 2.130160 12 H 4.659208 3.497696 2.186350 2.632644 5.012142 13 H 5.308550 3.963084 3.468793 4.570551 4.305942 14 H 4.574802 3.469189 3.957660 5.301371 2.492138 15 H 1.080784 2.148427 2.783508 2.715718 3.717651 16 H 2.707507 2.778174 2.147185 1.080896 4.931438 17 O 3.273080 3.265595 2.982584 2.663329 4.929931 18 O 3.203985 4.027118 4.617119 4.499467 4.971884 19 S 2.785466 3.152769 3.513358 3.521129 4.339947 6 7 8 9 10 6 H 0.000000 7 C 2.703991 0.000000 8 C 4.665519 2.831871 0.000000 9 H 5.103822 4.660270 2.696196 0.000000 10 C 4.882068 2.439856 1.347195 4.038748 0.000000 11 C 4.046746 1.347569 2.435310 4.870952 1.457130 12 H 5.614774 3.922510 1.090781 2.428092 2.130849 13 H 5.940405 3.395153 2.134318 4.758220 1.088278 14 H 4.767054 2.133934 3.391708 5.930252 2.182954 15 H 1.795385 3.454695 4.230210 3.741000 4.928585 16 H 3.731146 4.225560 3.452487 1.799274 4.603624 17 O 4.032120 4.338626 3.936893 3.152384 4.796948 18 O 3.283854 4.930311 5.837474 5.295946 6.412257 19 S 3.203416 4.051962 4.588211 4.273584 5.179390 11 12 13 14 15 11 C 0.000000 12 H 3.440142 0.000000 13 H 2.183943 2.494710 0.000000 14 H 1.089514 4.305078 2.458102 0.000000 15 H 4.604227 4.934513 6.011553 5.562755 0.000000 16 H 4.921724 3.713537 5.562082 6.005987 2.104822 17 O 4.972196 4.282395 5.678524 5.932475 3.110405 18 O 6.007484 6.473941 7.410161 6.819124 2.984959 19 S 4.944144 5.191336 6.133717 5.802453 2.787293 16 17 18 19 16 H 0.000000 17 O 2.549619 0.000000 18 O 3.922219 2.598013 0.000000 19 S 3.233527 1.415323 1.413720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927541 0.6344067 0.5613842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650992447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574074704E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-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 -0.000521556 0.000273748 0.000747397 2 6 -0.000363029 0.000141815 0.000380441 3 6 -0.000573325 0.000104389 0.000436255 4 6 -0.000855301 0.000200230 0.000722013 5 1 0.000015390 0.000009479 -0.000005496 6 1 -0.000037717 0.000026851 0.000076637 7 6 -0.000009571 0.000045832 0.000009152 8 6 -0.000549208 -0.000068792 0.000290149 9 1 -0.000094235 0.000006499 0.000086049 10 6 -0.000172051 -0.000140652 -0.000092042 11 6 0.000107612 -0.000097842 -0.000288160 12 1 -0.000067244 -0.000014102 0.000040620 13 1 -0.000007266 -0.000021697 -0.000020532 14 1 0.000040775 -0.000007373 -0.000050020 15 1 -0.000051311 0.000034521 0.000060232 16 1 -0.000069838 0.000025297 0.000062164 17 8 0.001375713 0.000195603 -0.000884990 18 8 0.000032171 -0.000860179 -0.000222949 19 16 0.001799991 0.000146373 -0.001346921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799991 RMS 0.000462891 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632711 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57762 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422389 -1.029384 1.363632 2 6 0 -0.690405 -0.591733 0.744764 3 6 0 -1.028887 0.849358 0.621695 4 6 0 -0.236439 1.826249 1.098085 5 1 0 -1.363985 -2.608227 0.230079 6 1 0 0.683878 -2.074666 1.445884 7 6 0 -1.624210 -1.554130 0.136521 8 6 0 -2.273379 1.193561 -0.084317 9 1 0 -0.456265 2.878300 0.979340 10 6 0 -3.086330 0.253324 -0.603797 11 6 0 -2.752748 -1.160278 -0.485605 12 1 0 -2.503847 2.256331 -0.169061 13 1 0 -4.007003 0.509580 -1.124450 14 1 0 -3.449963 -1.875793 -0.920250 15 1 0 1.106553 -0.390901 1.904167 16 1 0 0.695131 1.651854 1.617756 17 8 0 1.633236 1.196733 -0.738003 18 8 0 3.233199 -0.773963 -0.177723 19 16 0 2.088389 -0.142467 -0.714350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346421 0.000000 3 C 2.487237 1.485415 0.000000 4 C 2.942654 2.485470 1.345080 0.000000 5 H 2.639852 2.187432 3.495790 4.657185 0.000000 6 H 1.080628 2.139934 3.487516 4.023070 2.440617 7 C 2.443303 1.472468 2.523204 3.778556 1.089766 8 C 3.782223 2.525957 1.471629 2.438749 3.921662 9 H 4.023644 3.485825 2.138320 1.081312 5.611357 10 C 4.222231 2.876317 2.467825 3.673198 3.442426 11 C 3.676725 2.467855 2.869921 4.214171 2.130123 12 H 4.659177 3.497873 2.186407 2.632826 5.012237 13 H 5.308341 3.963164 3.468955 4.570606 4.305928 14 H 4.574674 3.469329 3.957985 5.301465 2.492192 15 H 1.080703 2.147931 2.782639 2.714618 3.717884 16 H 2.707029 2.777680 2.146712 1.080876 4.930912 17 O 3.292206 3.285805 3.009377 2.695032 4.939457 18 O 3.215846 4.034706 4.630293 4.519643 4.966379 19 S 2.807167 3.170575 3.533573 3.544797 4.346355 6 7 8 9 10 6 H 0.000000 7 C 2.704193 0.000000 8 C 4.665640 2.831960 0.000000 9 H 5.103868 4.660567 2.696594 0.000000 10 C 4.882131 2.439827 1.347143 4.039068 0.000000 11 C 4.046869 1.347500 2.435443 4.871346 1.457229 12 H 5.614907 3.922596 1.090769 2.428634 2.130803 13 H 5.940481 3.395092 2.134282 4.758625 1.088294 14 H 4.767262 2.133918 3.391764 5.930604 2.183004 15 H 1.795479 3.454670 4.229484 3.739703 4.928000 16 H 3.730498 4.225131 3.452410 1.799294 4.603329 17 O 4.046319 4.352355 3.960929 3.184800 4.814804 18 O 3.290436 4.929688 5.848271 5.318831 6.416643 19 S 3.220661 4.062040 4.605099 4.297544 5.191011 11 12 13 14 15 11 C 0.000000 12 H 3.440257 0.000000 13 H 2.183965 2.494671 0.000000 14 H 1.089489 4.305097 2.458047 0.000000 15 H 4.604037 4.933670 6.010977 5.562740 0.000000 16 H 4.921390 3.713700 5.561883 6.005628 2.103365 17 O 4.985585 4.308353 5.695069 5.942435 3.127145 18 O 6.006295 6.488178 7.413791 6.813958 3.000604 19 S 4.952259 5.209626 6.143871 5.806906 2.807552 16 17 18 19 16 H 0.000000 17 O 2.576195 0.000000 18 O 3.943364 2.599507 0.000000 19 S 3.255683 1.414630 1.413274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822816 0.6309460 0.5593165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991169537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783291924E-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=6.36D-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 -0.000469997 0.000262692 0.000666595 2 6 -0.000334025 0.000135865 0.000344767 3 6 -0.000536372 0.000098711 0.000401288 4 6 -0.000798901 0.000187873 0.000658166 5 1 0.000015485 0.000009590 -0.000005691 6 1 -0.000032622 0.000025732 0.000067021 7 6 -0.000001656 0.000045557 0.000004969 8 6 -0.000516197 -0.000067827 0.000266912 9 1 -0.000087301 0.000006339 0.000076643 10 6 -0.000166428 -0.000134660 -0.000074764 11 6 0.000099600 -0.000091645 -0.000258016 12 1 -0.000063126 -0.000014084 0.000037241 13 1 -0.000007720 -0.000020779 -0.000017398 14 1 0.000038182 -0.000006573 -0.000044611 15 1 -0.000047914 0.000032391 0.000056213 16 1 -0.000066486 0.000024154 0.000059132 17 8 0.001305545 0.000188138 -0.000795919 18 8 0.000010560 -0.000802283 -0.000209945 19 16 0.001659374 0.000120808 -0.001232604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659374 RMS 0.000427614 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848590 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84692 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415335 -1.025377 1.373669 2 6 0 -0.695210 -0.589656 0.749990 3 6 0 -1.036889 0.850981 0.627754 4 6 0 -0.248593 1.829055 1.108059 5 1 0 -1.361181 -2.607054 0.228900 6 1 0 0.678443 -2.070095 1.457365 7 6 0 -1.624213 -1.553541 0.136523 8 6 0 -2.281090 1.192718 -0.080257 9 1 0 -0.471985 2.880689 0.992852 10 6 0 -3.089075 0.251168 -0.604965 11 6 0 -2.751271 -1.161743 -0.489438 12 1 0 -2.515177 2.254890 -0.162384 13 1 0 -4.009026 0.505704 -1.127764 14 1 0 -3.444371 -1.878278 -0.928896 15 1 0 1.098435 -0.384829 1.912966 16 1 0 0.683385 1.655932 1.627390 17 8 0 1.648161 1.198838 -0.746889 18 8 0 3.233737 -0.783396 -0.179871 19 16 0 2.097490 -0.141623 -0.721389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346157 0.000000 3 C 2.487180 1.485638 0.000000 4 C 2.942640 2.485526 1.344890 0.000000 5 H 2.639736 2.187452 3.496035 4.657234 0.000000 6 H 1.080586 2.139860 3.487593 4.023031 2.440803 7 C 2.443204 1.472570 2.523486 3.778646 1.089775 8 C 3.782137 2.526101 1.471768 2.438865 3.921745 9 H 4.023644 3.485988 2.138254 1.081255 5.611562 10 C 4.222020 2.876365 2.467963 3.673215 3.442439 11 C 3.676569 2.467965 2.870240 4.214292 2.130091 12 H 4.659132 3.498020 2.186462 2.633014 5.012316 13 H 5.308140 3.963225 3.469101 4.570669 4.305913 14 H 4.574557 3.469451 3.958281 5.301556 2.492245 15 H 1.080633 2.147471 2.781834 2.713603 3.718074 16 H 2.706593 2.777233 2.146290 1.080861 4.930424 17 O 3.311157 3.306168 3.036469 2.726845 4.949052 18 O 3.227295 4.042129 4.643457 4.539855 4.960453 19 S 2.828415 3.188238 3.553840 3.568551 4.352448 6 7 8 9 10 6 H 0.000000 7 C 2.704382 0.000000 8 C 4.665734 2.832035 0.000000 9 H 5.103873 4.660829 2.696975 0.000000 10 C 4.882178 2.439795 1.347098 4.039377 0.000000 11 C 4.046985 1.347439 2.435567 4.871713 1.457318 12 H 5.615006 3.922666 1.090757 2.429162 2.130760 13 H 5.940539 3.395032 2.134250 4.759016 1.088310 14 H 4.767456 2.133904 3.391818 5.930933 2.183050 15 H 1.795574 3.454627 4.228804 3.738507 4.927444 16 H 3.729908 4.224738 3.452353 1.799319 4.603067 17 O 4.060174 4.366285 3.985405 3.217195 4.833180 18 O 3.296311 4.928784 5.859034 5.341645 6.420980 19 S 3.237231 4.071928 4.622065 4.321481 5.202720 11 12 13 14 15 11 C 0.000000 12 H 3.440361 0.000000 13 H 2.183984 2.494633 0.000000 14 H 1.089465 4.305116 2.457999 0.000000 15 H 4.603843 4.932888 6.010428 5.562702 0.000000 16 H 4.921089 3.713871 5.561710 6.005298 2.102029 17 O 4.999363 4.334776 5.712204 5.952786 3.144047 18 O 6.004940 6.502423 7.417406 6.808593 3.016346 19 S 4.960336 5.228045 6.154162 5.811304 2.827912 16 17 18 19 16 H 0.000000 17 O 2.603254 0.000000 18 O 3.964948 2.600925 0.000000 19 S 3.278363 1.413995 1.412860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720557 0.6275099 0.5572314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366940199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826928055E-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=1.29D-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 -0.000424926 0.000251001 0.000596744 2 6 -0.000307024 0.000129646 0.000312337 3 6 -0.000501127 0.000093326 0.000368992 4 6 -0.000747681 0.000175738 0.000602908 5 1 0.000015452 0.000009665 -0.000005839 6 1 -0.000028332 0.000024617 0.000058881 7 6 0.000005069 0.000044903 0.000001488 8 6 -0.000483703 -0.000066431 0.000244165 9 1 -0.000081147 0.000006021 0.000068759 10 6 -0.000160501 -0.000128850 -0.000060000 11 6 0.000091429 -0.000085821 -0.000230003 12 1 -0.000059036 -0.000013909 0.000033871 13 1 -0.000008026 -0.000019880 -0.000014697 14 1 0.000035553 -0.000005891 -0.000039624 15 1 -0.000044846 0.000030306 0.000052436 16 1 -0.000063375 0.000022954 0.000056200 17 8 0.001238919 0.000180218 -0.000717803 18 8 -0.000009315 -0.000747950 -0.000197569 19 16 0.001532617 0.000100336 -0.001131246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532617 RMS 0.000395824 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096229 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11622 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408452 -1.021256 1.383394 2 6 0 -0.699979 -0.587513 0.755103 3 6 0 -1.044967 0.852611 0.633757 4 6 0 -0.260857 1.831906 1.117945 5 1 0 -1.358174 -2.605816 0.227605 6 1 0 0.673336 -2.065390 1.468281 7 6 0 -1.624116 -1.552915 0.136475 8 6 0 -2.288871 1.191830 -0.076250 9 1 0 -0.487756 2.883088 1.006000 10 6 0 -3.091929 0.248942 -0.605995 11 6 0 -2.749813 -1.163227 -0.493121 12 1 0 -2.526601 2.253372 -0.155844 13 1 0 -4.011226 0.501713 -1.130828 14 1 0 -3.438805 -1.880810 -0.937249 15 1 0 1.090242 -0.378709 1.921852 16 1 0 0.671316 1.660143 1.637353 17 8 0 1.663428 1.201042 -0.755552 18 8 0 3.234091 -0.792924 -0.182025 19 16 0 2.106548 -0.140836 -0.728385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345921 0.000000 3 C 2.487119 1.485833 0.000000 4 C 2.942613 2.485572 1.344724 0.000000 5 H 2.639629 2.187469 3.496252 4.657272 0.000000 6 H 1.080549 2.139799 3.487654 4.022980 2.440977 7 C 2.443112 1.472660 2.523739 3.778726 1.089785 8 C 3.782045 2.526220 1.471896 2.438983 3.921816 9 H 4.023620 3.486124 2.138196 1.081202 5.611737 10 C 4.221817 2.876398 2.468087 3.673242 3.442447 11 C 3.676426 2.468062 2.870533 4.214411 2.130063 12 H 4.659075 3.498142 2.186513 2.633205 5.012381 13 H 5.307947 3.963269 3.469233 4.570739 4.305899 14 H 4.574451 3.469559 3.958549 5.301644 2.492298 15 H 1.080574 2.147044 2.781089 2.712666 3.718227 16 H 2.706195 2.776828 2.145912 1.080849 4.929971 17 O 3.329965 3.326665 3.063819 2.758778 4.958714 18 O 3.238350 4.049360 4.656568 4.560079 4.954116 19 S 2.849260 3.205753 3.574131 3.592388 4.358249 6 7 8 9 10 6 H 0.000000 7 C 2.704556 0.000000 8 C 4.665805 2.832097 0.000000 9 H 5.103849 4.661063 2.697338 0.000000 10 C 4.882210 2.439760 1.347059 4.039674 0.000000 11 C 4.047092 1.347384 2.435681 4.872056 1.457397 12 H 5.615077 3.922722 1.090744 2.429673 2.130721 13 H 5.940582 3.394974 2.134221 4.759393 1.088324 14 H 4.767636 2.133893 3.391870 5.931242 2.183094 15 H 1.795669 3.454572 4.228169 3.737404 4.926917 16 H 3.729368 4.224379 3.452312 1.799347 4.602837 17 O 4.073732 4.380403 4.010262 3.249606 4.852039 18 O 3.301537 4.927596 5.869715 5.364384 6.425244 19 S 3.253205 4.081641 4.639071 4.345414 5.214505 11 12 13 14 15 11 C 0.000000 12 H 3.440455 0.000000 13 H 2.184000 2.494597 0.000000 14 H 1.089442 4.305133 2.457957 0.000000 15 H 4.603650 4.932163 6.009906 5.562646 0.000000 16 H 4.920819 3.714047 5.561563 6.004999 2.100799 17 O 5.013516 4.361581 5.729886 5.963523 3.161115 18 O 6.003417 6.516608 7.420979 6.803044 3.032155 19 S 4.968387 5.246532 6.164575 5.815675 2.848371 16 17 18 19 16 H 0.000000 17 O 2.630790 0.000000 18 O 3.986915 2.602272 0.000000 19 S 3.301535 1.413411 1.412474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620625 0.6241009 0.5551325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779400377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721005063E-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=2.34D-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 -0.000385557 0.000238888 0.000536457 2 6 -0.000282273 0.000123204 0.000283402 3 6 -0.000467776 0.000088108 0.000339516 4 6 -0.000700588 0.000163771 0.000554459 5 1 0.000015265 0.000009698 -0.000005871 6 1 -0.000024732 0.000023508 0.000051994 7 6 0.000010463 0.000043917 -0.000000966 8 6 -0.000452103 -0.000064737 0.000222426 9 1 -0.000075587 0.000005593 0.000062049 10 6 -0.000154068 -0.000123168 -0.000047812 11 6 0.000083529 -0.000080363 -0.000204483 12 1 -0.000055046 -0.000013611 0.000030622 13 1 -0.000008157 -0.000018991 -0.000012429 14 1 0.000032990 -0.000005299 -0.000035112 15 1 -0.000042070 0.000028274 0.000048909 16 1 -0.000060437 0.000021699 0.000053322 17 8 0.001175386 0.000172048 -0.000648881 18 8 -0.000027653 -0.000696901 -0.000185990 19 16 0.001418416 0.000084363 -0.001041612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418416 RMS 0.000367117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377501 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38552 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401722 -1.017041 1.392844 2 6 0 -0.704709 -0.585315 0.760108 3 6 0 -1.053103 0.854243 0.639699 4 6 0 -0.273220 1.834789 1.127762 5 1 0 -1.354987 -2.604518 0.226219 6 1 0 0.668521 -2.060574 1.478699 7 6 0 -1.623927 -1.552257 0.136390 8 6 0 -2.296693 1.190898 -0.072317 9 1 0 -0.503578 2.885485 1.018835 10 6 0 -3.094873 0.246652 -0.606904 11 6 0 -2.748381 -1.164730 -0.496648 12 1 0 -2.538070 2.251784 -0.149482 13 1 0 -4.013576 0.497618 -1.133670 14 1 0 -3.433285 -1.883381 -0.945293 15 1 0 1.081982 -0.372556 1.930819 16 1 0 0.658951 1.664458 1.647625 17 8 0 1.679011 1.203341 -0.764000 18 8 0 3.234247 -0.802532 -0.184181 19 16 0 2.115563 -0.140092 -0.735353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345708 0.000000 3 C 2.487056 1.486003 0.000000 4 C 2.942575 2.485610 1.344578 0.000000 5 H 2.639531 2.187482 3.496445 4.657299 0.000000 6 H 1.080516 2.139748 3.487703 4.022920 2.441140 7 C 2.443028 1.472740 2.523966 3.778797 1.089794 8 C 3.781949 2.526317 1.472012 2.439103 3.921876 9 H 4.023576 3.486237 2.138145 1.081153 5.611886 10 C 4.221621 2.876417 2.468200 3.673277 3.442451 11 C 3.676294 2.468147 2.870802 4.214527 2.130040 12 H 4.659009 3.498242 2.186562 2.633397 5.012434 13 H 5.307760 3.963299 3.469354 4.570816 4.305884 14 H 4.574353 3.469654 3.958795 5.301731 2.492349 15 H 1.080524 2.146648 2.780399 2.711798 3.718351 16 H 2.705830 2.776460 2.145574 1.080839 4.929552 17 O 3.348662 3.347285 3.091389 2.790824 4.968446 18 O 3.249033 4.056383 4.669588 4.580282 4.947388 19 S 2.869758 3.223130 3.594429 3.616302 4.363798 6 7 8 9 10 6 H 0.000000 7 C 2.704718 0.000000 8 C 4.665857 2.832150 0.000000 9 H 5.103802 4.661271 2.697684 0.000000 10 C 4.882230 2.439722 1.347024 4.039960 0.000000 11 C 4.047191 1.347334 2.435788 4.872378 1.457468 12 H 5.615126 3.922768 1.090732 2.430165 2.130684 13 H 5.940610 3.394917 2.134197 4.759756 1.088339 14 H 4.767804 2.133884 3.391920 5.931532 2.183134 15 H 1.795764 3.454507 4.227575 3.736382 4.926417 16 H 3.728872 4.224052 3.452287 1.799377 4.602637 17 O 4.087044 4.394703 4.035443 3.282043 4.871334 18 O 3.306174 4.926125 5.880270 5.387026 6.429405 19 S 3.268671 4.091201 4.656088 4.369347 5.226348 11 12 13 14 15 11 C 0.000000 12 H 3.440541 0.000000 13 H 2.184014 2.494562 0.000000 14 H 1.089420 4.305150 2.457921 0.000000 15 H 4.603457 4.931490 6.009410 5.562576 0.000000 16 H 4.920581 3.714228 5.561440 6.004730 2.099662 17 O 5.028024 4.388694 5.748064 5.974637 3.178356 18 O 6.001721 6.530673 7.424477 6.797316 3.048007 19 S 4.976426 5.265038 6.175085 5.820038 2.868938 16 17 18 19 16 H 0.000000 17 O 2.658775 0.000000 18 O 4.009202 2.603550 0.000000 19 S 3.325162 1.412873 1.412116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522852 0.6207209 0.5530236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229444237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000485 0.000131 0.000398 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479472114E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000351209 0.000226485 0.000484523 2 6 -0.000259830 0.000116559 0.000257986 3 6 -0.000436366 0.000082985 0.000312790 4 6 -0.000656762 0.000151981 0.000511328 5 1 0.000014917 0.000009677 -0.000005754 6 1 -0.000021724 0.000022407 0.000046182 7 6 0.000014461 0.000042634 -0.000002265 8 6 -0.000421680 -0.000062870 0.000202019 9 1 -0.000070481 0.000005102 0.000056232 10 6 -0.000147010 -0.000117545 -0.000038094 11 6 0.000076193 -0.000075268 -0.000181584 12 1 -0.000051202 -0.000013227 0.000027565 13 1 -0.000008104 -0.000018105 -0.000010576 14 1 0.000030561 -0.000004773 -0.000031084 15 1 -0.000039558 0.000026291 0.000045638 16 1 -0.000057611 0.000020401 0.000050451 17 8 0.001114569 0.000163791 -0.000587547 18 8 -0.000044609 -0.000648824 -0.000175336 19 16 0.001315445 0.000072297 -0.000962475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315445 RMS 0.000341108 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703293 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65483 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395124 -1.012754 1.402057 2 6 0 -0.709401 -0.583077 0.765021 3 6 0 -1.061281 0.855869 0.645580 4 6 0 -0.285666 1.837687 1.137516 5 1 0 -1.351651 -2.603168 0.224773 6 1 0 0.663958 -2.055671 1.488687 7 6 0 -1.623661 -1.551574 0.136283 8 6 0 -2.304531 1.189925 -0.068471 9 1 0 -0.519437 2.887869 1.031391 10 6 0 -3.097889 0.244304 -0.607710 11 6 0 -2.746975 -1.166250 -0.500018 12 1 0 -2.549544 2.250130 -0.143322 13 1 0 -4.016045 0.493431 -1.136327 14 1 0 -3.427820 -1.885985 -0.953032 15 1 0 1.073658 -0.366387 1.939869 16 1 0 0.646323 1.668847 1.658174 17 8 0 1.694882 1.205729 -0.772238 18 8 0 3.234192 -0.812202 -0.186337 19 16 0 2.124541 -0.139375 -0.742308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345516 0.000000 3 C 2.486991 1.486153 0.000000 4 C 2.942528 2.485639 1.344450 0.000000 5 H 2.639439 2.187492 3.496617 4.657318 0.000000 6 H 1.080487 2.139706 3.487742 4.022852 2.441293 7 C 2.442950 1.472810 2.524170 3.778860 1.089802 8 C 3.781849 2.526397 1.472119 2.439224 3.921929 9 H 4.023515 3.486331 2.138099 1.081108 5.612013 10 C 4.221433 2.876425 2.468303 3.673320 3.442451 11 C 3.676172 2.468223 2.871050 4.214641 2.130020 12 H 4.658935 3.498324 2.186608 2.633590 5.012478 13 H 5.307579 3.963318 3.469465 4.570898 4.305869 14 H 4.574263 3.469738 3.959019 5.301816 2.492399 15 H 1.080482 2.146281 2.779759 2.710992 3.718449 16 H 2.705491 2.776125 2.145272 1.080831 4.929163 17 O 3.367284 3.368021 3.119142 2.822959 4.978262 18 O 3.259375 4.063189 4.682482 4.600424 4.940296 19 S 2.889979 3.240391 3.614721 3.640276 4.369145 6 7 8 9 10 6 H 0.000000 7 C 2.704868 0.000000 8 C 4.665893 2.832194 0.000000 9 H 5.103737 4.661457 2.698012 0.000000 10 C 4.882239 2.439683 1.346994 4.040235 0.000000 11 C 4.047281 1.347290 2.435888 4.872681 1.457533 12 H 5.615155 3.922804 1.090719 2.430637 2.130651 13 H 5.940627 3.394861 2.134175 4.760105 1.088352 14 H 4.767959 2.133876 3.391969 5.931805 2.183171 15 H 1.795856 3.454435 4.227020 3.735434 4.925942 16 H 3.728414 4.223753 3.452276 1.799408 4.602464 17 O 4.100161 4.409179 4.060892 3.314495 4.891018 18 O 3.310290 4.924377 5.890658 5.409540 6.433429 19 S 3.283722 4.100639 4.673090 4.393272 5.238234 11 12 13 14 15 11 C 0.000000 12 H 3.440620 0.000000 13 H 2.184025 2.494529 0.000000 14 H 1.089399 4.305165 2.457891 0.000000 15 H 4.603268 4.930866 6.008939 5.562496 0.000000 16 H 4.920371 3.714411 5.561342 6.004488 2.098605 17 O 5.042865 4.416046 5.766682 5.986106 3.195777 18 O 5.999843 6.544565 7.427860 6.791409 3.063888 19 S 4.984461 5.283520 6.185668 5.824411 2.889630 16 17 18 19 16 H 0.000000 17 O 2.687165 0.000000 18 O 4.031736 2.604766 0.000000 19 S 3.349196 1.412377 1.411781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427052 0.6173713 0.5509081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717676862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000486 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114386661E-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=1.90D-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 -0.000321306 0.000213877 0.000439894 2 6 -0.000239659 0.000109743 0.000235929 3 6 -0.000406855 0.000077879 0.000288621 4 6 -0.000615512 0.000140427 0.000472305 5 1 0.000014421 0.000009594 -0.000005483 6 1 -0.000019229 0.000021303 0.000041288 7 6 0.000017120 0.000041081 -0.000002429 8 6 -0.000392577 -0.000060926 0.000183088 9 1 -0.000065728 0.000004579 0.000051102 10 6 -0.000139332 -0.000111934 -0.000030630 11 6 0.000069565 -0.000070521 -0.000161257 12 1 -0.000047531 -0.000012789 0.000024738 13 1 -0.000007874 -0.000017218 -0.000009094 14 1 0.000028312 -0.000004293 -0.000027523 15 1 -0.000037282 0.000024365 0.000042628 16 1 -0.000054847 0.000019083 0.000047550 17 8 0.001056157 0.000155632 -0.000532390 18 8 -0.000060333 -0.000603405 -0.000165711 19 16 0.001222490 0.000063522 -0.000892627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222490 RMS 0.000317450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083426 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92413 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388633 -1.008416 1.411080 2 6 0 -0.714061 -0.580810 0.769860 3 6 0 -1.069487 0.857481 0.651402 4 6 0 -0.298173 1.840585 1.147205 5 1 0 -1.348199 -2.601775 0.223306 6 1 0 0.659603 -2.050703 1.498319 7 6 0 -1.623334 -1.550871 0.136176 8 6 0 -2.312363 1.188912 -0.064722 9 1 0 -0.535311 2.890228 1.043683 10 6 0 -3.100953 0.241905 -0.608436 11 6 0 -2.745597 -1.167785 -0.503238 12 1 0 -2.560987 2.248416 -0.137379 13 1 0 -4.018598 0.489165 -1.138843 14 1 0 -3.422414 -1.888616 -0.960476 15 1 0 1.065267 -0.360219 1.949010 16 1 0 0.633474 1.673284 1.668959 17 8 0 1.711017 1.208207 -0.780263 18 8 0 3.233914 -0.821921 -0.188494 19 16 0 2.133486 -0.138669 -0.749271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345341 0.000000 3 C 2.486925 1.486284 0.000000 4 C 2.942472 2.485660 1.344336 0.000000 5 H 2.639353 2.187499 3.496770 4.657328 0.000000 6 H 1.080461 2.139671 3.487772 4.022778 2.441436 7 C 2.442877 1.472872 2.524354 3.778916 1.089811 8 C 3.781748 2.526462 1.472216 2.439345 3.921973 9 H 4.023441 3.486407 2.138057 1.081065 5.612121 10 C 4.221251 2.876424 2.468397 3.673368 3.442449 11 C 3.676059 2.468291 2.871279 4.214752 2.130003 12 H 4.658856 3.498391 2.186652 2.633782 5.012514 13 H 5.307404 3.963327 3.469566 4.570986 4.305855 14 H 4.574178 3.469812 3.959225 5.301900 2.492448 15 H 1.080446 2.145941 2.779165 2.710240 3.718528 16 H 2.705174 2.775818 2.145001 1.080825 4.928800 17 O 3.385868 3.388873 3.147042 2.855149 4.988177 18 O 3.269411 4.069776 4.695218 4.620462 4.932871 19 S 2.909999 3.257571 3.635002 3.664292 4.374349 6 7 8 9 10 6 H 0.000000 7 C 2.705007 0.000000 8 C 4.665917 2.832231 0.000000 9 H 5.103657 4.661623 2.698324 0.000000 10 C 4.882238 2.439642 1.346968 4.040500 0.000000 11 C 4.047365 1.347249 2.435982 4.872967 1.457591 12 H 5.615170 3.922832 1.090707 2.431090 2.130621 13 H 5.940632 3.394807 2.134155 4.760443 1.088366 14 H 4.768103 2.133871 3.392015 5.932063 2.183206 15 H 1.795946 3.454359 4.226501 3.734551 4.925493 16 H 3.727986 4.223480 3.452277 1.799439 4.602317 17 O 4.113137 4.423829 4.086558 3.346933 4.911041 18 O 3.313959 4.922360 5.900843 5.431884 6.437283 19 S 3.298464 4.109991 4.690059 4.417168 5.250146 11 12 13 14 15 11 C 0.000000 12 H 3.440692 0.000000 13 H 2.184035 2.494498 0.000000 14 H 1.089378 4.305180 2.457864 0.000000 15 H 4.603083 4.930286 6.008492 5.562408 0.000000 16 H 4.920186 3.714595 5.561264 6.004272 2.097620 17 O 5.058012 4.443575 5.785679 5.997908 3.213391 18 O 5.997769 6.558236 7.431086 6.785314 3.079792 19 S 4.992501 5.301949 6.196296 5.828803 2.910480 16 17 18 19 16 H 0.000000 17 O 2.715894 0.000000 18 O 4.054438 2.605921 0.000000 19 S 3.373581 1.411919 1.411469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333023 0.6140533 0.5487893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244374940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000487 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636150741E-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=1.90D-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 -0.000295369 0.000201129 0.000401674 2 6 -0.000221619 0.000102770 0.000216943 3 6 -0.000379147 0.000072753 0.000266727 4 6 -0.000576311 0.000129180 0.000436425 5 1 0.000013795 0.000009442 -0.000005070 6 1 -0.000017182 0.000020189 0.000037190 7 6 0.000018560 0.000039282 -0.000001567 8 6 -0.000364876 -0.000058969 0.000165648 9 1 -0.000061246 0.000004053 0.000046490 10 6 -0.000131113 -0.000106336 -0.000025098 11 6 0.000063688 -0.000066090 -0.000143357 12 1 -0.000044044 -0.000012322 0.000022151 13 1 -0.000007491 -0.000016329 -0.000007933 14 1 0.000026256 -0.000003842 -0.000024390 15 1 -0.000035223 0.000022495 0.000039891 16 1 -0.000052110 0.000017761 0.000044610 17 8 0.000999934 0.000147677 -0.000482225 18 8 -0.000074918 -0.000560401 -0.000157169 19 16 0.001138415 0.000057557 -0.000830942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138415 RMS 0.000295836 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537461 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19344 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382219 -1.004050 1.419962 2 6 0 -0.718698 -0.578529 0.774650 3 6 0 -1.077709 0.859070 0.657169 4 6 0 -0.310716 1.843469 1.156818 5 1 0 -1.344668 -2.600349 0.221858 6 1 0 0.655407 -2.045694 1.507673 7 6 0 -1.622963 -1.550157 0.136091 8 6 0 -2.320170 1.187859 -0.061075 9 1 0 -0.551168 2.892552 1.055711 10 6 0 -3.104045 0.239460 -0.609106 11 6 0 -2.744242 -1.169334 -0.506317 12 1 0 -2.572372 2.246645 -0.131660 13 1 0 -4.021199 0.484833 -1.141261 14 1 0 -3.417063 -1.891268 -0.967646 15 1 0 1.056801 -0.354072 1.958261 16 1 0 0.620447 1.677743 1.679925 17 8 0 1.727389 1.210772 -0.788067 18 8 0 3.233400 -0.831674 -0.190657 19 16 0 2.142408 -0.137955 -0.756263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345182 0.000000 3 C 2.486858 1.486399 0.000000 4 C 2.942409 2.485674 1.344235 0.000000 5 H 2.639273 2.187504 3.496905 4.657331 0.000000 6 H 1.080439 2.139641 3.487794 4.022697 2.441569 7 C 2.442808 1.472927 2.524520 3.778965 1.089820 8 C 3.781646 2.526514 1.472306 2.439466 3.922012 9 H 4.023356 3.486468 2.138019 1.081024 5.612211 10 C 4.221075 2.876415 2.468483 3.673421 3.442445 11 C 3.675953 2.468351 2.871490 4.214861 2.129989 12 H 4.658772 3.498444 2.186694 2.633973 5.012543 13 H 5.307233 3.963327 3.469659 4.571077 4.305841 14 H 4.574098 3.469878 3.959414 5.301981 2.492497 15 H 1.080416 2.145626 2.778612 2.709539 3.718589 16 H 2.704875 2.775535 2.144758 1.080819 4.928459 17 O 3.404455 3.409842 3.175055 2.887344 4.998212 18 O 3.279182 4.076147 4.707768 4.640349 4.925148 19 S 2.929905 3.274710 3.655270 3.688325 4.379476 6 7 8 9 10 6 H 0.000000 7 C 2.705136 0.000000 8 C 4.665930 2.832262 0.000000 9 H 5.103564 4.661771 2.698621 0.000000 10 C 4.882229 2.439601 1.346945 4.040754 0.000000 11 C 4.047441 1.347213 2.436070 4.873235 1.457643 12 H 5.615171 3.922853 1.090695 2.431524 2.130592 13 H 5.940628 3.394753 2.134138 4.760768 1.088379 14 H 4.768235 2.133867 3.392060 5.932306 2.183239 15 H 1.796033 3.454281 4.226015 3.733728 4.925068 16 H 3.727583 4.223227 3.452288 1.799468 4.602191 17 O 4.126032 4.438655 4.112393 3.379308 4.931352 18 O 3.317260 4.920085 5.910790 5.454011 6.440934 19 S 3.313012 4.119299 4.706981 4.441010 5.262068 11 12 13 14 15 11 C 0.000000 12 H 3.440758 0.000000 13 H 2.184042 2.494469 0.000000 14 H 1.089358 4.305194 2.457840 0.000000 15 H 4.602904 4.929746 6.008068 5.562316 0.000000 16 H 4.920023 3.714779 5.561205 6.004078 2.096699 17 O 5.073438 4.471224 5.804997 6.010016 3.231214 18 O 5.995486 6.571645 7.434113 6.779020 3.095728 19 S 5.000556 5.320300 6.206943 5.833225 2.931533 16 17 18 19 16 H 0.000000 17 O 2.744880 0.000000 18 O 4.077226 2.607020 0.000000 19 S 3.398254 1.411494 1.411177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240555 0.6107674 0.5466701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809475201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053778486E-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=6.16D-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 -0.000272990 0.000188303 0.000369100 2 6 -0.000205544 0.000095655 0.000200723 3 6 -0.000353123 0.000067582 0.000246767 4 6 -0.000538765 0.000118320 0.000402952 5 1 0.000013063 0.000009222 -0.000004545 6 1 -0.000015532 0.000019065 0.000033781 7 6 0.000018952 0.000037268 0.000000132 8 6 -0.000338605 -0.000057058 0.000149672 9 1 -0.000056981 0.000003549 0.000042280 10 6 -0.000122493 -0.000100747 -0.000021172 11 6 0.000058528 -0.000061972 -0.000127642 12 1 -0.000040748 -0.000011841 0.000019803 13 1 -0.000006983 -0.000015441 -0.000007037 14 1 0.000024398 -0.000003409 -0.000021645 15 1 -0.000033369 0.000020680 0.000037418 16 1 -0.000049368 0.000016452 0.000041629 17 8 0.000945740 0.000140066 -0.000436097 18 8 -0.000088497 -0.000519596 -0.000149770 19 16 0.001062316 0.000053901 -0.000776348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062316 RMS 0.000276017 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069899 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46274 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375850 -0.999680 1.428758 2 6 0 -0.723325 -0.576248 0.779418 3 6 0 -1.085936 0.860628 0.662883 4 6 0 -0.323265 1.846324 1.166338 5 1 0 -1.341093 -2.598903 0.220471 6 1 0 0.651318 -2.040672 1.516831 7 6 0 -1.622565 -1.549440 0.136049 8 6 0 -2.327935 1.186767 -0.057533 9 1 0 -0.566972 2.894828 1.067460 10 6 0 -3.107142 0.236974 -0.609742 11 6 0 -2.742907 -1.170896 -0.509265 12 1 0 -2.583674 2.244820 -0.126164 13 1 0 -4.023814 0.480448 -1.143622 14 1 0 -3.411764 -1.893934 -0.974568 15 1 0 1.048243 -0.347967 1.967647 16 1 0 0.607293 1.682198 1.691012 17 8 0 1.743974 1.213427 -0.795637 18 8 0 3.232636 -0.841450 -0.192831 19 16 0 2.151315 -0.137214 -0.763307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345036 0.000000 3 C 2.486791 1.486500 0.000000 4 C 2.942340 2.485682 1.344146 0.000000 5 H 2.639198 2.187508 3.497026 4.657326 0.000000 6 H 1.080418 2.139616 3.487810 4.022610 2.441694 7 C 2.442744 1.472976 2.524670 3.779007 1.089828 8 C 3.781543 2.526556 1.472389 2.439585 3.922046 9 H 4.023263 3.486515 2.137984 1.080986 5.612284 10 C 4.220904 2.876401 2.468561 3.673478 3.442439 11 C 3.675853 2.468405 2.871686 4.214965 2.129977 12 H 4.658685 3.498486 2.186733 2.634162 5.012566 13 H 5.307067 3.963322 3.469745 4.571170 4.305827 14 H 4.574023 3.469937 3.959588 5.302060 2.492544 15 H 1.080390 2.145334 2.778099 2.708883 3.718637 16 H 2.704591 2.775271 2.144540 1.080814 4.928136 17 O 3.423089 3.430933 3.203145 2.919483 5.008391 18 O 3.288741 4.082306 4.720104 4.660032 4.917159 19 S 2.949792 3.291855 3.675528 3.712345 4.384592 6 7 8 9 10 6 H 0.000000 7 C 2.705256 0.000000 8 C 4.665933 2.832288 0.000000 9 H 5.103462 4.661902 2.698902 0.000000 10 C 4.882213 2.439559 1.346924 4.040998 0.000000 11 C 4.047510 1.347179 2.436153 4.873487 1.457691 12 H 5.615162 3.922869 1.090683 2.431941 2.130566 13 H 5.940615 3.394702 2.134123 4.761079 1.088391 14 H 4.768357 2.133864 3.392103 5.932535 2.183269 15 H 1.796116 3.454202 4.225559 3.732959 4.924665 16 H 3.727202 4.222993 3.452307 1.799496 4.602083 17 O 4.138908 4.453658 4.138352 3.411556 4.951904 18 O 3.320283 4.917560 5.920466 5.475868 6.444346 19 S 3.327487 4.128607 4.723847 4.464759 5.273990 11 12 13 14 15 11 C 0.000000 12 H 3.440820 0.000000 13 H 2.184049 2.494441 0.000000 14 H 1.089339 4.305208 2.457819 0.000000 15 H 4.602731 4.929241 6.007665 5.562222 0.000000 16 H 4.919879 3.714962 5.561161 6.003904 2.095838 17 O 5.089117 4.498945 5.824580 6.022404 3.249267 18 O 5.992978 6.584753 7.436900 6.772509 3.111714 19 S 5.008638 5.338554 6.217585 5.837683 2.952845 16 17 18 19 16 H 0.000000 17 O 2.774024 0.000000 18 O 4.100011 2.608066 0.000000 19 S 3.423149 1.411100 1.410902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149437 0.6075140 0.5445533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412636524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375174039E-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 -0.000253830 0.000175465 0.000341484 2 6 -0.000191232 0.000088413 0.000186916 3 6 -0.000328659 0.000062371 0.000228438 4 6 -0.000502613 0.000107926 0.000371353 5 1 0.000012255 0.000008937 -0.000003938 6 1 -0.000014229 0.000017926 0.000030971 7 6 0.000018481 0.000035065 0.000002443 8 6 -0.000313751 -0.000055219 0.000135054 9 1 -0.000052893 0.000003083 0.000038381 10 6 -0.000113650 -0.000095207 -0.000018489 11 6 0.000054005 -0.000058149 -0.000113858 12 1 -0.000037642 -0.000011360 0.000017681 13 1 -0.000006385 -0.000014557 -0.000006350 14 1 0.000022727 -0.000002990 -0.000019240 15 1 -0.000031719 0.000018921 0.000035222 16 1 -0.000046611 0.000015171 0.000038627 17 8 0.000893529 0.000132898 -0.000393274 18 8 -0.000101142 -0.000480837 -0.000143528 19 16 0.000993357 0.000052146 -0.000727894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993357 RMS 0.000257788 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693628 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73205 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369489 -0.995328 1.437528 2 6 0 -0.727955 -0.573984 0.784191 3 6 0 -1.094155 0.862146 0.668547 4 6 0 -0.335787 1.849137 1.175736 5 1 0 -1.337509 -2.597447 0.219181 6 1 0 0.647277 -2.035661 1.525881 7 6 0 -1.622160 -1.548729 0.136072 8 6 0 -2.335643 1.185636 -0.054096 9 1 0 -0.582678 2.897050 1.078905 10 6 0 -3.110226 0.234454 -0.610363 11 6 0 -2.741589 -1.172471 -0.512093 12 1 0 -2.594871 2.242945 -0.120890 13 1 0 -4.026412 0.476021 -1.145963 14 1 0 -3.406509 -1.896610 -0.981266 15 1 0 1.039572 -0.341928 1.977207 16 1 0 0.594067 1.686629 1.702150 17 8 0 1.760750 1.216177 -0.802951 18 8 0 3.231610 -0.851237 -0.195028 19 16 0 2.160219 -0.136427 -0.770428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344902 0.000000 3 C 2.486724 1.486588 0.000000 4 C 2.942267 2.485683 1.344067 0.000000 5 H 2.639127 2.187509 3.497132 4.657313 0.000000 6 H 1.080400 2.139595 3.487820 4.022521 2.441811 7 C 2.442684 1.473020 2.524804 3.779041 1.089836 8 C 3.781439 2.526588 1.472464 2.439703 3.922075 9 H 4.023163 3.486551 2.137951 1.080949 5.612343 10 C 4.220738 2.876381 2.468633 3.673536 3.442431 11 C 3.675759 2.468453 2.871866 4.215065 2.129967 12 H 4.658595 3.498519 2.186770 2.634347 5.012585 13 H 5.306905 3.963310 3.469823 4.571264 4.305813 14 H 4.573951 3.469990 3.959747 5.302134 2.492591 15 H 1.080369 2.145062 2.777621 2.708272 3.718674 16 H 2.704322 2.775025 2.144342 1.080809 4.927829 17 O 3.441817 3.452152 3.231274 2.951493 5.018734 18 O 3.298141 4.088263 4.732197 4.679459 4.908937 19 S 2.969763 3.309055 3.695774 3.736317 4.389766 6 7 8 9 10 6 H 0.000000 7 C 2.705368 0.000000 8 C 4.665929 2.832309 0.000000 9 H 5.103352 4.662017 2.699170 0.000000 10 C 4.882190 2.439518 1.346907 4.041230 0.000000 11 C 4.047573 1.347149 2.436231 4.873723 1.457734 12 H 5.615144 3.922880 1.090671 2.432341 2.130542 13 H 5.940594 3.394651 2.134110 4.761378 1.088403 14 H 4.768469 2.133862 3.392144 5.932748 2.183297 15 H 1.796196 3.454123 4.225130 3.732241 4.924283 16 H 3.726841 4.222772 3.452332 1.799522 4.601990 17 O 4.151834 4.468842 4.164391 3.443599 4.972653 18 O 3.323126 4.914794 5.929842 5.497395 6.447488 19 S 3.342023 4.137961 4.740650 4.488374 5.285902 11 12 13 14 15 11 C 0.000000 12 H 3.440877 0.000000 13 H 2.184053 2.494415 0.000000 14 H 1.089321 4.305220 2.457801 0.000000 15 H 4.602564 4.928769 6.007282 5.562126 0.000000 16 H 4.919749 3.715143 5.561129 6.003744 2.095036 17 O 5.105026 4.526687 5.844376 6.035048 3.267578 18 O 5.990227 6.597525 7.439407 6.765767 3.127783 19 S 5.016756 5.356696 6.228204 5.842188 2.974488 16 17 18 19 16 H 0.000000 17 O 2.803214 0.000000 18 O 4.122703 2.609061 0.000000 19 S 3.448189 1.410734 1.410644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059463 0.6042932 0.5424410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053289091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000487 0.000125 0.000393 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607397734E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 -0.000237600 0.000162683 0.000318241 2 6 -0.000178483 0.000081087 0.000175180 3 6 -0.000305656 0.000057117 0.000211484 4 6 -0.000467683 0.000098062 0.000341246 5 1 0.000011400 0.000008595 -0.000003278 6 1 -0.000013237 0.000016771 0.000028686 7 6 0.000017327 0.000032698 0.000005187 8 6 -0.000290305 -0.000053472 0.000121710 9 1 -0.000048966 0.000002667 0.000034740 10 6 -0.000104765 -0.000089755 -0.000016749 11 6 0.000050033 -0.000054619 -0.000101771 12 1 -0.000034718 -0.000010885 0.000015769 13 1 -0.000005731 -0.000013685 -0.000005820 14 1 0.000021224 -0.000002583 -0.000017126 15 1 -0.000030259 0.000017219 0.000033286 16 1 -0.000043830 0.000013936 0.000035619 17 8 0.000843311 0.000126231 -0.000353247 18 8 -0.000112944 -0.000444029 -0.000138448 19 16 0.000930884 0.000051961 -0.000684708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930884 RMS 0.000240994 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416490 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00136 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363094 -0.991022 1.446333 2 6 0 -0.732604 -0.571751 0.788999 3 6 0 -1.102355 0.863613 0.674158 4 6 0 -0.348244 1.851896 1.184980 5 1 0 -1.333949 -2.595996 0.218022 6 1 0 0.643220 -2.030690 1.534915 7 6 0 -1.621762 -1.548033 0.136177 8 6 0 -2.343280 1.184463 -0.050767 9 1 0 -0.598238 2.899207 1.090007 10 6 0 -3.113279 0.231902 -0.610986 11 6 0 -2.740284 -1.174060 -0.514812 12 1 0 -2.605945 2.241019 -0.115835 13 1 0 -4.028967 0.471563 -1.148314 14 1 0 -3.401293 -1.899292 -0.987767 15 1 0 1.030759 -0.335980 1.986984 16 1 0 0.580826 1.691015 1.713265 17 8 0 1.777694 1.219026 -0.809986 18 8 0 3.230307 -0.861027 -0.197259 19 16 0 2.169131 -0.135573 -0.777649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344779 0.000000 3 C 2.486657 1.486665 0.000000 4 C 2.942191 2.485679 1.343997 0.000000 5 H 2.639061 2.187509 3.497226 4.657292 0.000000 6 H 1.080383 2.139576 3.487825 4.022429 2.441920 7 C 2.442627 1.473060 2.524924 3.779068 1.089845 8 C 3.781336 2.526613 1.472534 2.439817 3.922100 9 H 4.023059 3.486576 2.137921 1.080914 5.612386 10 C 4.220577 2.876357 2.468698 3.673594 3.442423 11 C 3.675670 2.468497 2.872033 4.215159 2.129959 12 H 4.658502 3.498543 2.186805 2.634530 5.012599 13 H 5.306745 3.963294 3.469894 4.571357 4.305800 14 H 4.573883 3.470038 3.959893 5.302202 2.492636 15 H 1.080352 2.144809 2.777176 2.707704 3.718701 16 H 2.704068 2.774793 2.144163 1.080805 4.927533 17 O 3.460690 3.473504 3.259400 2.983291 5.029266 18 O 3.307447 4.094026 4.744018 4.698570 4.900511 19 S 2.989925 3.326364 3.716011 3.760202 4.395066 6 7 8 9 10 6 H 0.000000 7 C 2.705470 0.000000 8 C 4.665917 2.832326 0.000000 9 H 5.103239 4.662117 2.699423 0.000000 10 C 4.882161 2.439476 1.346891 4.041451 0.000000 11 C 4.047629 1.347121 2.436305 4.873942 1.457774 12 H 5.615117 3.922887 1.090659 2.432725 2.130520 13 H 5.940566 3.394602 2.134098 4.761664 1.088414 14 H 4.768572 2.133861 3.392183 5.932946 2.183324 15 H 1.796273 3.454045 4.224727 3.731572 4.923920 16 H 3.726499 4.222563 3.452362 1.799547 4.601909 17 O 4.164883 4.484211 4.190470 3.475346 4.993559 18 O 3.325892 4.911796 5.938886 5.518529 6.450329 19 S 3.356758 4.147408 4.757384 4.511802 5.297798 11 12 13 14 15 11 C 0.000000 12 H 3.440929 0.000000 13 H 2.184057 2.494390 0.000000 14 H 1.089302 4.305231 2.457784 0.000000 15 H 4.602404 4.928324 6.006916 5.562029 0.000000 16 H 4.919630 3.715322 5.561105 6.003595 2.094295 17 O 5.121144 4.554405 5.864340 6.047927 3.286183 18 O 5.987219 6.609928 7.441597 6.758773 3.143980 19 S 5.024927 5.374712 6.238784 5.846749 2.996540 16 17 18 19 16 H 0.000000 17 O 2.832325 0.000000 18 O 4.145211 2.610007 0.000000 19 S 3.473297 1.410393 1.410401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970438 0.6011049 0.5403352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730760773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000486 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756905033E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 -0.000224031 0.000150037 0.000298828 2 6 -0.000167117 0.000073704 0.000165224 3 6 -0.000284022 0.000051842 0.000195664 4 6 -0.000433900 0.000088790 0.000312425 5 1 0.000010521 0.000008206 -0.000002601 6 1 -0.000012518 0.000015600 0.000026859 7 6 0.000015659 0.000030209 0.000008176 8 6 -0.000268242 -0.000051826 0.000109531 9 1 -0.000045181 0.000002315 0.000031304 10 6 -0.000096023 -0.000084449 -0.000015663 11 6 0.000046514 -0.000051374 -0.000091141 12 1 -0.000031977 -0.000010421 0.000014049 13 1 -0.000005050 -0.000012831 -0.000005405 14 1 0.000019875 -0.000002190 -0.000015267 15 1 -0.000028993 0.000015577 0.000031602 16 1 -0.000041039 0.000012757 0.000032642 17 8 0.000795177 0.000120113 -0.000315682 18 8 -0.000123990 -0.000409086 -0.000134514 19 16 0.000874339 0.000053030 -0.000646030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874339 RMS 0.000225520 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251269 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27066 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356623 -0.986786 1.455239 2 6 0 -0.737285 -0.569567 0.793866 3 6 0 -1.110521 0.865020 0.679713 4 6 0 -0.360594 1.854590 1.194028 5 1 0 -1.330442 -2.594562 0.217021 6 1 0 0.639081 -2.025790 1.544028 7 6 0 -1.621389 -1.547363 0.136383 8 6 0 -2.350831 1.183248 -0.047546 9 1 0 -0.613594 2.901293 1.100717 10 6 0 -3.116285 0.229322 -0.611625 11 6 0 -2.738990 -1.175664 -0.517431 12 1 0 -2.616874 2.239044 -0.110994 13 1 0 -4.031456 0.467084 -1.150698 14 1 0 -3.396109 -1.901974 -0.994094 15 1 0 1.021767 -0.330150 1.997032 16 1 0 0.567631 1.695338 1.724278 17 8 0 1.794786 1.221984 -0.816711 18 8 0 3.228714 -0.870809 -0.199539 19 16 0 2.178063 -0.134631 -0.784992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344664 0.000000 3 C 2.486591 1.486733 0.000000 4 C 2.942117 2.485671 1.343934 0.000000 5 H 2.638999 2.187508 3.497307 4.657263 0.000000 6 H 1.080368 2.139559 3.487826 4.022338 2.442022 7 C 2.442573 1.473095 2.525032 3.779087 1.089852 8 C 3.781233 2.526631 1.472598 2.439928 3.922121 9 H 4.022955 3.486592 2.137893 1.080880 5.612416 10 C 4.220419 2.876329 2.468756 3.673651 3.442414 11 C 3.675585 2.468537 2.872187 4.215245 2.129953 12 H 4.658407 3.498560 2.186838 2.634708 5.012609 13 H 5.306588 3.963273 3.469959 4.571447 4.305787 14 H 4.573817 3.470081 3.960026 5.302264 2.492681 15 H 1.080337 2.144573 2.776762 2.707180 3.718722 16 H 2.703830 2.774575 2.144000 1.080800 4.927246 17 O 3.479762 3.494996 3.287479 3.014785 5.040008 18 O 3.316723 4.099603 4.755538 4.717305 4.891907 19 S 3.010390 3.343832 3.736234 3.783953 4.400557 6 7 8 9 10 6 H 0.000000 7 C 2.705565 0.000000 8 C 4.665899 2.832340 0.000000 9 H 5.103123 4.662202 2.699663 0.000000 10 C 4.882126 2.439434 1.346877 4.041659 0.000000 11 C 4.047678 1.347095 2.436375 4.874145 1.457810 12 H 5.615083 3.922890 1.090647 2.433095 2.130499 13 H 5.940529 3.394553 2.134088 4.761935 1.088424 14 H 4.768664 2.133860 3.392219 5.933127 2.183348 15 H 1.796346 3.453969 4.224345 3.730952 4.923574 16 H 3.726177 4.222361 3.452394 1.799568 4.601835 17 O 4.178132 4.499770 4.216546 3.506694 5.014585 18 O 3.328694 4.908571 5.947569 5.539201 6.452838 19 S 3.371837 4.156992 4.774046 4.534984 5.309674 11 12 13 14 15 11 C 0.000000 12 H 3.440978 0.000000 13 H 2.184059 2.494367 0.000000 14 H 1.089284 4.305242 2.457768 0.000000 15 H 4.602251 4.927904 6.006567 5.561933 0.000000 16 H 4.919518 3.715496 5.561087 6.003453 2.093618 17 O 5.137452 4.582052 5.884430 6.061021 3.305122 18 O 5.983935 6.621928 7.443435 6.751511 3.160356 19 S 5.033165 5.392590 6.249314 5.851378 3.019090 16 17 18 19 16 H 0.000000 17 O 2.861224 0.000000 18 O 4.167439 2.610907 0.000000 19 S 3.498387 1.410075 1.410171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882183 0.5979495 0.5382378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444394029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829745577E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=5.46D-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 -0.000212887 0.000137619 0.000282754 2 6 -0.000156953 0.000066305 0.000156798 3 6 -0.000263709 0.000046582 0.000180837 4 6 -0.000401248 0.000080146 0.000284755 5 1 0.000009639 0.000007778 -0.000001929 6 1 -0.000012040 0.000014417 0.000025426 7 6 0.000013624 0.000027621 0.000011257 8 6 -0.000247547 -0.000050279 0.000098439 9 1 -0.000041541 0.000002030 0.000028056 10 6 -0.000087569 -0.000079343 -0.000015026 11 6 0.000043369 -0.000048413 -0.000081772 12 1 -0.000029412 -0.000009966 0.000012502 13 1 -0.000004374 -0.000012004 -0.000005067 14 1 0.000018661 -0.000001813 -0.000013626 15 1 -0.000027916 0.000013994 0.000030154 16 1 -0.000038249 0.000011645 0.000029727 17 8 0.000749263 0.000114557 -0.000280407 18 8 -0.000134353 -0.000375966 -0.000131695 19 16 0.000823241 0.000055090 -0.000611183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823241 RMS 0.000211283 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207304 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53996 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350030 -0.982650 1.464312 2 6 0 -0.742013 -0.567447 0.798817 3 6 0 -1.118636 0.866357 0.685204 4 6 0 -0.372793 1.857206 1.202836 5 1 0 -1.327017 -2.593160 0.216200 6 1 0 0.634790 -2.020993 1.553314 7 6 0 -1.621056 -1.546729 0.136703 8 6 0 -2.358283 1.181988 -0.044435 9 1 0 -0.628685 2.903301 1.110980 10 6 0 -3.119233 0.226718 -0.612290 11 6 0 -2.737706 -1.177283 -0.519958 12 1 0 -2.627641 2.237021 -0.106364 13 1 0 -4.033860 0.462594 -1.153129 14 1 0 -3.390955 -1.904653 -1.000269 15 1 0 1.012559 -0.324467 2.007406 16 1 0 0.554547 1.699581 1.735107 17 8 0 1.812005 1.225060 -0.823098 18 8 0 3.226816 -0.880575 -0.201885 19 16 0 2.187026 -0.133577 -0.792477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344558 0.000000 3 C 2.486527 1.486791 0.000000 4 C 2.942045 2.485659 1.343877 0.000000 5 H 2.638941 2.187506 3.497377 4.657226 0.000000 6 H 1.080354 2.139544 3.487823 4.022249 2.442117 7 C 2.442521 1.473127 2.525127 3.779097 1.089860 8 C 3.781129 2.526643 1.472658 2.440036 3.922140 9 H 4.022853 3.486601 2.137867 1.080848 5.612431 10 C 4.220265 2.876299 2.468809 3.673705 3.442404 11 C 3.675503 2.468574 2.872328 4.215324 2.129948 12 H 4.658308 3.498570 2.186869 2.634882 5.012616 13 H 5.306432 3.963248 3.470018 4.571534 4.305775 14 H 4.573753 3.470119 3.960146 5.302317 2.492725 15 H 1.080325 2.144353 2.776377 2.706701 3.718737 16 H 2.703612 2.774369 2.143852 1.080795 4.926965 17 O 3.499086 3.516632 3.315464 3.045876 5.050980 18 O 3.326039 4.105005 4.766724 4.735597 4.883149 19 S 3.031267 3.361508 3.756436 3.807515 4.406300 6 7 8 9 10 6 H 0.000000 7 C 2.705652 0.000000 8 C 4.665874 2.832351 0.000000 9 H 5.103009 4.662273 2.699891 0.000000 10 C 4.882083 2.439393 1.346865 4.041854 0.000000 11 C 4.047719 1.347071 2.436441 4.874330 1.457843 12 H 5.615040 3.922890 1.090635 2.433451 2.130480 13 H 5.940483 3.394506 2.134078 4.762191 1.088433 14 H 4.768747 2.133860 3.392254 5.933291 2.183370 15 H 1.796416 3.453894 4.223983 3.730381 4.923243 16 H 3.725877 4.222164 3.452427 1.799587 4.601767 17 O 4.191662 4.515522 4.242579 3.537530 5.035697 18 O 3.331648 4.905127 5.955862 5.559336 6.454988 19 S 3.387405 4.166757 4.790628 4.557851 5.321529 11 12 13 14 15 11 C 0.000000 12 H 3.441024 0.000000 13 H 2.184060 2.494346 0.000000 14 H 1.089267 4.305251 2.457754 0.000000 15 H 4.602103 4.927504 6.006230 5.561837 0.000000 16 H 4.919410 3.715667 5.561072 6.003314 2.093010 17 O 5.153932 4.609581 5.904610 6.074314 3.324440 18 O 5.980362 6.633491 7.444890 6.743964 3.176974 19 S 5.041486 5.410315 6.259786 5.856088 3.042229 16 17 18 19 16 H 0.000000 17 O 2.889773 0.000000 18 O 4.189292 2.611760 0.000000 19 S 3.523370 1.409778 1.409953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794539 0.5948271 0.5361505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193687072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831711579E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=9.47D-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 -0.000203940 0.000125517 0.000269554 2 6 -0.000147830 0.000058944 0.000149691 3 6 -0.000244654 0.000041367 0.000166878 4 6 -0.000369778 0.000072160 0.000258223 5 1 0.000008775 0.000007324 -0.000001285 6 1 -0.000011773 0.000013232 0.000024335 7 6 0.000011338 0.000024971 0.000014300 8 6 -0.000228204 -0.000048831 0.000088345 9 1 -0.000038047 0.000001814 0.000024981 10 6 -0.000079532 -0.000074479 -0.000014656 11 6 0.000040535 -0.000045743 -0.000073479 12 1 -0.000027020 -0.000009524 0.000011119 13 1 -0.000003723 -0.000011211 -0.000004775 14 1 0.000017566 -0.000001454 -0.000012175 15 1 -0.000027019 0.000012475 0.000028912 16 1 -0.000035484 0.000010606 0.000026906 17 8 0.000705736 0.000109552 -0.000247361 18 8 -0.000144096 -0.000344632 -0.000129940 19 16 0.000777149 0.000057910 -0.000579572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777149 RMS 0.000198221 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297138 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80926 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343268 -0.978642 1.473616 2 6 0 -0.746804 -0.565411 0.803876 3 6 0 -1.126684 0.867615 0.690620 4 6 0 -0.384791 1.859736 1.211354 5 1 0 -1.323699 -2.591803 0.215578 6 1 0 0.630275 -2.016331 1.562867 7 6 0 -1.620776 -1.546143 0.137148 8 6 0 -2.365620 1.180683 -0.041436 9 1 0 -0.643444 2.905226 1.120731 10 6 0 -3.122112 0.224092 -0.612987 11 6 0 -2.736432 -1.178919 -0.522398 12 1 0 -2.638225 2.234951 -0.101944 13 1 0 -4.036168 0.458103 -1.155617 14 1 0 -3.385830 -1.907327 -1.006308 15 1 0 1.003091 -0.318962 2.018167 16 1 0 0.541640 1.703727 1.745670 17 8 0 1.829331 1.228263 -0.829114 18 8 0 3.224600 -0.890314 -0.204315 19 16 0 2.196031 -0.132391 -0.800119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344458 0.000000 3 C 2.486465 1.486842 0.000000 4 C 2.941979 2.485644 1.343827 0.000000 5 H 2.638887 2.187503 3.497436 4.657179 0.000000 6 H 1.080341 2.139529 3.487817 4.022166 2.442206 7 C 2.442473 1.473157 2.525210 3.779099 1.089868 8 C 3.781024 2.526650 1.472712 2.440138 3.922156 9 H 4.022756 3.486603 2.137844 1.080816 5.612431 10 C 4.220112 2.876266 2.468856 3.673755 3.442394 11 C 3.675424 2.468607 2.872457 4.215393 2.129945 12 H 4.658205 3.498573 2.186898 2.635052 5.012620 13 H 5.306276 3.963220 3.470071 4.571616 4.305762 14 H 4.573691 3.470153 3.960254 5.302359 2.492769 15 H 1.080315 2.144148 2.776020 2.706269 3.718748 16 H 2.703418 2.774175 2.143715 1.080790 4.926687 17 O 3.518718 3.538417 3.343304 3.076460 5.062201 18 O 3.335465 4.110238 4.777540 4.753378 4.874258 19 S 3.052662 3.379436 3.776606 3.830828 4.412351 6 7 8 9 10 6 H 0.000000 7 C 2.705732 0.000000 8 C 4.665841 2.832360 0.000000 9 H 5.102899 4.662328 2.700106 0.000000 10 C 4.882033 2.439353 1.346854 4.042036 0.000000 11 C 4.047754 1.347050 2.436503 4.874497 1.457873 12 H 5.614988 3.922886 1.090622 2.433794 2.130462 13 H 5.940427 3.394460 2.134070 4.762432 1.088442 14 H 4.768819 2.133860 3.392287 5.933434 2.183390 15 H 1.796483 3.453822 4.223637 3.729860 4.922924 16 H 3.725601 4.221971 3.452460 1.799603 4.601701 17 O 4.205556 4.531471 4.268526 3.567733 5.056862 18 O 3.334872 4.901467 5.963733 5.578856 6.456753 19 S 3.403605 4.176743 4.807122 4.580328 5.333361 11 12 13 14 15 11 C 0.000000 12 H 3.441066 0.000000 13 H 2.184060 2.494326 0.000000 14 H 1.089249 4.305259 2.457741 0.000000 15 H 4.601960 4.927121 6.005902 5.561742 0.000000 16 H 4.919302 3.715833 5.561058 6.003174 2.092477 17 O 5.170570 4.636944 5.924848 6.087792 3.344187 18 O 5.976485 6.644582 7.445935 6.736118 3.193895 19 S 5.049905 5.427871 6.270196 5.860894 3.066048 16 17 18 19 16 H 0.000000 17 O 2.917829 0.000000 18 O 4.210672 2.612569 0.000000 19 S 3.548152 1.409499 1.409746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707377 0.5917388 0.5340750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978447960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768430411E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000196950 0.000113832 0.000258790 2 6 -0.000139618 0.000051673 0.000143707 3 6 -0.000226842 0.000036227 0.000153736 4 6 -0.000339565 0.000064847 0.000232863 5 1 0.000007940 0.000006853 -0.000000677 6 1 -0.000011683 0.000012053 0.000023522 7 6 0.000008926 0.000022299 0.000017238 8 6 -0.000210195 -0.000047470 0.000079193 9 1 -0.000034706 0.000001664 0.000022072 10 6 -0.000072003 -0.000069912 -0.000014432 11 6 0.000037954 -0.000043345 -0.000066125 12 1 -0.000024799 -0.000009091 0.000009880 13 1 -0.000003113 -0.000010459 -0.000004521 14 1 0.000016580 -0.000001117 -0.000010895 15 1 -0.000026299 0.000011022 0.000027852 16 1 -0.000032761 0.000009645 0.000024200 17 8 0.000664759 0.000105051 -0.000216559 18 8 -0.000153260 -0.000315068 -0.000129181 19 16 0.000735634 0.000061298 -0.000550664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735634 RMS 0.000186282 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522402 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07856 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336295 -0.974791 1.483210 2 6 0 -0.751668 -0.563474 0.809062 3 6 0 -1.134643 0.868784 0.695950 4 6 0 -0.396538 1.862169 1.219530 5 1 0 -1.320509 -2.590507 0.215167 6 1 0 0.625467 -2.011839 1.572775 7 6 0 -1.620564 -1.545615 0.137730 8 6 0 -2.372827 1.179329 -0.038550 9 1 0 -0.657801 2.907064 1.129906 10 6 0 -3.124912 0.221446 -0.613720 11 6 0 -2.735170 -1.180575 -0.524757 12 1 0 -2.648604 2.232835 -0.097731 13 1 0 -4.038368 0.453618 -1.158164 14 1 0 -3.380732 -1.909991 -1.012226 15 1 0 0.993323 -0.313667 2.029370 16 1 0 0.528977 1.707761 1.755885 17 8 0 1.846742 1.231603 -0.834732 18 8 0 3.222052 -0.900016 -0.206847 19 16 0 2.205084 -0.131051 -0.807929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344366 0.000000 3 C 2.486405 1.486886 0.000000 4 C 2.941923 2.485628 1.343781 0.000000 5 H 2.638839 2.187499 3.497484 4.657122 0.000000 6 H 1.080329 2.139514 3.487808 4.022091 2.442290 7 C 2.442428 1.473183 2.525283 3.779090 1.089875 8 C 3.780916 2.526651 1.472762 2.440236 3.922169 9 H 4.022667 3.486601 2.137822 1.080785 5.612416 10 C 4.219959 2.876230 2.468897 3.673799 3.442384 11 C 3.675347 2.468637 2.872574 4.215450 2.129944 12 H 4.658096 3.498569 2.186925 2.635217 5.012620 13 H 5.306118 3.963187 3.470118 4.571692 4.305751 14 H 4.573630 3.470184 3.960350 5.302390 2.492812 15 H 1.080306 2.143956 2.775687 2.705885 3.718757 16 H 2.703250 2.773992 2.143589 1.080785 4.926410 17 O 3.538712 3.560350 3.370947 3.106430 5.073687 18 O 3.345068 4.115310 4.787953 4.770577 4.865256 19 S 3.074669 3.397650 3.796723 3.853823 4.418762 6 7 8 9 10 6 H 0.000000 7 C 2.705804 0.000000 8 C 4.665800 2.832366 0.000000 9 H 5.102795 4.662368 2.700310 0.000000 10 C 4.881974 2.439313 1.346845 4.042204 0.000000 11 C 4.047780 1.347030 2.436562 4.874645 1.457901 12 H 5.614925 3.922880 1.090610 2.434128 2.130445 13 H 5.940359 3.394414 2.134062 4.762657 1.088450 14 H 4.768882 2.133860 3.392317 5.933557 2.183409 15 H 1.796548 3.453752 4.223304 3.729390 4.922614 16 H 3.725354 4.221777 3.452492 1.799616 4.601637 17 O 4.219896 4.547618 4.294346 3.597180 5.078052 18 O 3.338482 4.897597 5.971153 5.597680 6.458109 19 S 3.420571 4.186985 4.823517 4.602332 5.345169 11 12 13 14 15 11 C 0.000000 12 H 3.441106 0.000000 13 H 2.184059 2.494309 0.000000 14 H 1.089231 4.305266 2.457728 0.000000 15 H 4.601820 4.926749 6.005582 5.561646 0.000000 16 H 4.919193 3.715994 5.561043 6.003031 2.092028 17 O 5.187350 4.664094 5.945115 6.101442 3.364412 18 O 5.972292 6.655168 7.446544 6.727959 3.211184 19 S 5.058438 5.445239 6.280541 5.865808 3.090628 16 17 18 19 16 H 0.000000 17 O 2.945255 0.000000 18 O 4.231485 2.613334 0.000000 19 S 3.572633 1.409239 1.409550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620597 0.5886857 0.5320135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798933599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000479 0.000096 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645399678E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000191682 0.000102669 0.000250021 2 6 -0.000132150 0.000044557 0.000138696 3 6 -0.000210233 0.000031220 0.000141375 4 6 -0.000310716 0.000058189 0.000208742 5 1 0.000007145 0.000006372 -0.000000118 6 1 -0.000011745 0.000010893 0.000022941 7 6 0.000006467 0.000019637 0.000019989 8 6 -0.000193504 -0.000046196 0.000070925 9 1 -0.000031530 0.000001572 0.000019331 10 6 -0.000065041 -0.000065665 -0.000014277 11 6 0.000035599 -0.000041228 -0.000059580 12 1 -0.000022746 -0.000008671 0.000008776 13 1 -0.000002555 -0.000009751 -0.000004286 14 1 0.000015687 -0.000000807 -0.000009754 15 1 -0.000025740 0.000009639 0.000026940 16 1 -0.000030107 0.000008763 0.000021637 17 8 0.000626471 0.000100982 -0.000188050 18 8 -0.000161879 -0.000287249 -0.000129317 19 16 0.000698258 0.000065073 -0.000523990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698258 RMS 0.000175418 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889296 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34785 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329069 -0.971124 1.493146 2 6 0 -0.756615 -0.561654 0.814389 3 6 0 -1.142495 0.869856 0.701179 4 6 0 -0.407981 1.864496 1.227313 5 1 0 -1.317469 -2.589284 0.214977 6 1 0 0.620300 -2.007549 1.583116 7 6 0 -1.620429 -1.545157 0.138453 8 6 0 -2.379891 1.177926 -0.035779 9 1 0 -0.671685 2.908810 1.138439 10 6 0 -3.127628 0.218784 -0.614489 11 6 0 -2.733921 -1.182251 -0.527036 12 1 0 -2.658759 2.230673 -0.093724 13 1 0 -4.040455 0.449147 -1.160767 14 1 0 -3.375665 -1.912642 -1.018035 15 1 0 0.983215 -0.308612 2.041067 16 1 0 0.516624 1.711669 1.765675 17 8 0 1.864218 1.235091 -0.839927 18 8 0 3.219160 -0.909668 -0.209500 19 16 0 2.214188 -0.129538 -0.815910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344279 0.000000 3 C 2.486347 1.486923 0.000000 4 C 2.941879 2.485610 1.343740 0.000000 5 H 2.638796 2.187495 3.497522 4.657054 0.000000 6 H 1.080318 2.139498 3.487796 4.022026 2.442370 7 C 2.442385 1.473207 2.525345 3.779071 1.089882 8 C 3.780805 2.526647 1.472808 2.440330 3.922179 9 H 4.022589 3.486595 2.137801 1.080755 5.612385 10 C 4.219805 2.876191 2.468932 3.673838 3.442373 11 C 3.675271 2.468663 2.872680 4.215496 2.129944 12 H 4.657980 3.498558 2.186950 2.635380 5.012618 13 H 5.305955 3.963150 3.470160 4.571762 4.305739 14 H 4.573569 3.470211 3.960434 5.302406 2.492856 15 H 1.080300 2.143777 2.775379 2.705553 3.718766 16 H 2.703115 2.773821 2.143473 1.080779 4.926130 17 O 3.559115 3.582432 3.398342 3.135684 5.085450 18 O 3.354908 4.120225 4.797924 4.787125 4.856161 19 S 3.097367 3.416178 3.816762 3.876429 4.425572 6 7 8 9 10 6 H 0.000000 7 C 2.705869 0.000000 8 C 4.665749 2.832369 0.000000 9 H 5.102701 4.662393 2.700503 0.000000 10 C 4.881904 2.439274 1.346837 4.042357 0.000000 11 C 4.047797 1.347012 2.436618 4.874773 1.457928 12 H 5.614851 3.922872 1.090597 2.434452 2.130430 13 H 5.940277 3.394370 2.134054 4.762867 1.088458 14 H 4.768934 2.133861 3.392345 5.933657 2.183426 15 H 1.796612 3.453685 4.222980 3.728972 4.922311 16 H 3.725139 4.221582 3.452523 1.799626 4.601571 17 O 4.234760 4.563964 4.319998 3.625752 5.099238 18 O 3.342587 4.893520 5.978093 5.615727 6.459035 19 S 3.438420 4.197508 4.839796 4.623776 5.356949 11 12 13 14 15 11 C 0.000000 12 H 3.441142 0.000000 13 H 2.184058 2.494293 0.000000 14 H 1.089213 4.305272 2.457716 0.000000 15 H 4.601684 4.926385 6.005264 5.561551 0.000000 16 H 4.919079 3.716152 5.561024 6.002881 2.091669 17 O 5.204260 4.690983 5.965384 6.115253 3.385161 18 O 5.967772 6.665214 7.446697 6.719479 3.228897 19 S 5.067094 5.462395 6.290816 5.870841 3.116036 16 17 18 19 16 H 0.000000 17 O 2.971918 0.000000 18 O 4.251637 2.614058 0.000000 19 S 3.596713 1.408996 1.409363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534141 0.5856697 0.5299681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655971058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125467964448E-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=1.89D-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 -0.000187871 0.000092121 0.000242794 2 6 -0.000125310 0.000037657 0.000134506 3 6 -0.000194797 0.000026378 0.000129806 4 6 -0.000283340 0.000052170 0.000185923 5 1 0.000006400 0.000005894 0.000000388 6 1 -0.000011921 0.000009771 0.000022534 7 6 0.000004042 0.000017021 0.000022530 8 6 -0.000178080 -0.000044991 0.000063457 9 1 -0.000028528 0.000001520 0.000016763 10 6 -0.000058689 -0.000061766 -0.000014114 11 6 0.000033440 -0.000039369 -0.000053736 12 1 -0.000020852 -0.000008259 0.000007793 13 1 -0.000002058 -0.000009093 -0.000004065 14 1 0.000014880 -0.000000525 -0.000008743 15 1 -0.000025324 0.000008335 0.000026147 16 1 -0.000027544 0.000007959 0.000019235 17 8 0.000590997 0.000097291 -0.000161883 18 8 -0.000169930 -0.000261166 -0.000130254 19 16 0.000664485 0.000069054 -0.000499081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664485 RMS 0.000165564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394099 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61714 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321557 -0.967667 1.503464 2 6 0 -0.761654 -0.559966 0.819867 3 6 0 -1.150218 0.870822 0.706292 4 6 0 -0.419070 1.866709 1.234655 5 1 0 -1.314594 -2.588148 0.215012 6 1 0 0.614719 -2.003491 1.593953 7 6 0 -1.620381 -1.544777 0.139324 8 6 0 -2.386796 1.176472 -0.033126 9 1 0 -0.685031 2.910462 1.146270 10 6 0 -3.130252 0.216106 -0.615293 11 6 0 -2.732688 -1.183951 -0.529238 12 1 0 -2.668669 2.228468 -0.089921 13 1 0 -4.042424 0.444699 -1.163419 14 1 0 -3.370632 -1.915279 -1.023740 15 1 0 0.972734 -0.303825 2.053297 16 1 0 0.504645 1.715438 1.774969 17 8 0 1.881740 1.238734 -0.844681 18 8 0 3.215915 -0.919257 -0.212294 19 16 0 2.223343 -0.127834 -0.824057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.486291 1.486955 0.000000 4 C 2.941849 2.485592 1.343703 0.000000 5 H 2.638760 2.187491 3.497549 4.656973 0.000000 6 H 1.080307 2.139480 3.487781 4.021973 2.442448 7 C 2.442347 1.473230 2.525396 3.779040 1.089889 8 C 3.780690 2.526638 1.472850 2.440419 3.922188 9 H 4.022523 3.486586 2.137783 1.080725 5.612336 10 C 4.219649 2.876149 2.468963 3.673869 3.442363 11 C 3.675196 2.468687 2.872775 4.215528 2.129946 12 H 4.657854 3.498540 2.186973 2.635540 5.012614 13 H 5.305787 3.963109 3.470196 4.571824 4.305728 14 H 4.573509 3.470235 3.960506 5.302406 2.492900 15 H 1.080294 2.143609 2.775093 2.705275 3.718776 16 H 2.703015 2.773662 2.143366 1.080774 4.925846 17 O 3.579967 3.604660 3.425441 3.164130 5.097503 18 O 3.365037 4.124985 4.807421 4.802956 4.846989 19 S 3.120811 3.435029 3.836690 3.898569 4.432810 6 7 8 9 10 6 H 0.000000 7 C 2.705927 0.000000 8 C 4.665688 2.832371 0.000000 9 H 5.102618 4.662401 2.700686 0.000000 10 C 4.881823 2.439235 1.346829 4.042496 0.000000 11 C 4.047804 1.346995 2.436671 4.874879 1.457952 12 H 5.614761 3.922861 1.090584 2.434771 2.130416 13 H 5.940179 3.394325 2.134048 4.763061 1.088464 14 H 4.768975 2.133862 3.392370 5.933733 2.183441 15 H 1.796674 3.453622 4.222663 3.728609 4.922012 16 H 3.724959 4.221384 3.452553 1.799632 4.601503 17 O 4.250212 4.580508 4.345446 3.653338 5.120396 18 O 3.347284 4.889241 5.984526 5.632923 6.459512 19 S 3.457243 4.208330 4.855941 4.644574 5.368692 11 12 13 14 15 11 C 0.000000 12 H 3.441177 0.000000 13 H 2.184055 2.494280 0.000000 14 H 1.089195 4.305277 2.457705 0.000000 15 H 4.601550 4.926023 6.004945 5.561454 0.000000 16 H 4.918959 3.716307 5.561002 6.002721 2.091410 17 O 5.221289 4.717570 5.985634 6.129215 3.406473 18 O 5.962918 6.674689 7.446375 6.710671 3.247078 19 S 5.075878 5.479315 6.301016 5.876001 3.142317 16 17 18 19 16 H 0.000000 17 O 2.997700 0.000000 18 O 4.271044 2.614739 0.000000 19 S 3.620291 1.408768 1.409185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447992 0.5826933 0.5279412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550939216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241244511E-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 -0.000185209 0.000082292 0.000236683 2 6 -0.000118958 0.000031041 0.000130991 3 6 -0.000180466 0.000021763 0.000119002 4 6 -0.000257543 0.000046748 0.000164497 5 1 0.000005708 0.000005422 0.000000842 6 1 -0.000012191 0.000008703 0.000022248 7 6 0.000001719 0.000014484 0.000024838 8 6 -0.000163905 -0.000043848 0.000056764 9 1 -0.000025707 0.000001498 0.000014369 10 6 -0.000052943 -0.000058229 -0.000013932 11 6 0.000031468 -0.000037756 -0.000048502 12 1 -0.000019118 -0.000007858 0.000006923 13 1 -0.000001624 -0.000008488 -0.000003853 14 1 0.000014145 -0.000000276 -0.000007843 15 1 -0.000025030 0.000007108 0.000025407 16 1 -0.000025096 0.000007226 0.000016999 17 8 0.000558385 0.000093794 -0.000138089 18 8 -0.000177443 -0.000236766 -0.000131891 19 16 0.000633808 0.000073140 -0.000475453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633808 RMS 0.000156644 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041408 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88643 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313735 -0.964439 1.514188 2 6 0 -0.766787 -0.558422 0.825502 3 6 0 -1.157792 0.871676 0.711275 4 6 0 -0.429760 1.868803 1.241515 5 1 0 -1.311896 -2.587110 0.215274 6 1 0 0.608681 -1.999689 1.605332 7 6 0 -1.620428 -1.544485 0.140343 8 6 0 -2.393530 1.174967 -0.030592 9 1 0 -0.697777 2.912019 1.153349 10 6 0 -3.132783 0.213415 -0.616128 11 6 0 -2.731473 -1.185675 -0.531362 12 1 0 -2.678319 2.226221 -0.086319 13 1 0 -4.044277 0.440278 -1.166108 14 1 0 -3.365637 -1.917901 -1.029347 15 1 0 0.961860 -0.299326 2.066082 16 1 0 0.493096 1.719059 1.783707 17 8 0 1.899294 1.242538 -0.848984 18 8 0 3.212309 -0.928771 -0.215246 19 16 0 2.232540 -0.125928 -0.832355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344123 0.000000 3 C 2.486238 1.486981 0.000000 4 C 2.941836 2.485574 1.343669 0.000000 5 H 2.638734 2.187486 3.497566 4.656877 0.000000 6 H 1.080297 2.139461 3.487764 4.021934 2.442527 7 C 2.442312 1.473250 2.525437 3.778996 1.089896 8 C 3.780567 2.526624 1.472889 2.440503 3.922194 9 H 4.022473 3.486576 2.137766 1.080697 5.612268 10 C 4.219488 2.876103 2.468987 3.673892 3.442354 11 C 3.675121 2.468708 2.872858 4.215545 2.129949 12 H 4.657716 3.498515 2.186996 2.635698 5.012606 13 H 5.305610 3.963062 3.470227 4.571878 4.305718 14 H 4.573449 3.470255 3.960566 5.302388 2.492945 15 H 1.080290 2.143453 2.774828 2.705051 3.718791 16 H 2.702957 2.773515 2.143268 1.080767 4.925553 17 O 3.601296 3.627030 3.452205 3.191690 5.109852 18 O 3.375492 4.129590 4.816413 4.818012 4.837754 19 S 3.145025 3.454201 3.856470 3.920170 4.440492 6 7 8 9 10 6 H 0.000000 7 C 2.705980 0.000000 8 C 4.665614 2.832371 0.000000 9 H 5.102548 4.662392 2.700860 0.000000 10 C 4.881728 2.439197 1.346822 4.042619 0.000000 11 C 4.047802 1.346980 2.436721 4.874964 1.457974 12 H 5.614656 3.922847 1.090570 2.435086 2.130404 13 H 5.940062 3.394282 2.134041 4.763239 1.088470 14 H 4.769006 2.133863 3.392394 5.933782 2.183455 15 H 1.796736 3.453563 4.222348 3.728299 4.921713 16 H 3.724818 4.221179 3.452582 1.799634 4.601431 17 O 4.266308 4.597250 4.370660 3.679848 5.141509 18 O 3.352648 4.884761 5.990429 5.649203 6.459527 19 S 3.477099 4.219456 4.871928 4.664644 5.380391 11 12 13 14 15 11 C 0.000000 12 H 3.441210 0.000000 13 H 2.184052 2.494269 0.000000 14 H 1.089177 4.305282 2.457695 0.000000 15 H 4.601417 4.925659 6.004621 5.561357 0.000000 16 H 4.918828 3.716460 5.560975 6.002547 2.091257 17 O 5.238426 4.743820 6.005850 6.143322 3.428373 18 O 5.957724 6.683569 7.445568 6.701531 3.265759 19 S 5.084790 5.495972 6.311135 5.881289 3.169485 16 17 18 19 16 H 0.000000 17 O 3.022503 0.000000 18 O 4.289632 2.615381 0.000000 19 S 3.643272 1.408556 1.409017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362185 0.5797594 0.5259352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485801497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970024129E-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=1.87D-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 -0.000183375 0.000073261 0.000231227 2 6 -0.000112959 0.000024792 0.000127988 3 6 -0.000167176 0.000017429 0.000108966 4 6 -0.000233415 0.000041873 0.000144508 5 1 0.000005074 0.000004964 0.000001243 6 1 -0.000012514 0.000007711 0.000022027 7 6 -0.000000455 0.000012055 0.000026892 8 6 -0.000150921 -0.000042757 0.000050775 9 1 -0.000023075 0.000001483 0.000012155 10 6 -0.000047789 -0.000055060 -0.000013697 11 6 0.000029666 -0.000036370 -0.000043780 12 1 -0.000017534 -0.000007470 0.000006151 13 1 -0.000001251 -0.000007935 -0.000003650 14 1 0.000013472 -0.000000060 -0.000007035 15 1 -0.000024824 0.000005969 0.000024693 16 1 -0.000022778 0.000006563 0.000014935 17 8 0.000528618 0.000090412 -0.000116644 18 8 -0.000184363 -0.000214015 -0.000134094 19 16 0.000605602 0.000077155 -0.000452661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605602 RMS 0.000148556 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813794 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15571 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305591 -0.961453 1.525328 2 6 0 -0.772013 -0.557031 0.831290 3 6 0 -1.165200 0.872416 0.716114 4 6 0 -0.440015 1.870774 1.247858 5 1 0 -1.309381 -2.586178 0.215761 6 1 0 0.602158 -1.996159 1.617273 7 6 0 -1.620571 -1.544288 0.141512 8 6 0 -2.400084 1.173411 -0.028177 9 1 0 -0.709878 2.913481 1.159637 10 6 0 -3.135218 0.210711 -0.616990 11 6 0 -2.730279 -1.187427 -0.533407 12 1 0 -2.687695 2.223934 -0.082917 13 1 0 -4.046016 0.435888 -1.168824 14 1 0 -3.360686 -1.920507 -1.034853 15 1 0 0.950581 -0.295130 2.079424 16 1 0 0.482020 1.722526 1.791840 17 8 0 1.916870 1.246507 -0.852833 18 8 0 3.208337 -0.938200 -0.218376 19 16 0 2.241769 -0.123810 -0.840784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344052 0.000000 3 C 2.486187 1.487004 0.000000 4 C 2.941841 2.485556 1.343638 0.000000 5 H 2.638718 2.187482 3.497572 4.656763 0.000000 6 H 1.080288 2.139440 3.487745 4.021911 2.442609 7 C 2.442282 1.473269 2.525468 3.778937 1.089902 8 C 3.780436 2.526604 1.472925 2.440584 3.922199 9 H 4.022439 3.486563 2.137750 1.080669 5.612179 10 C 4.219320 2.876053 2.469007 3.673907 3.442345 11 C 3.675046 2.468725 2.872931 4.215544 2.129955 12 H 4.657564 3.498482 2.187017 2.635858 5.012597 13 H 5.305421 3.963008 3.470252 4.571925 4.305708 14 H 4.573390 3.470271 3.960614 5.302349 2.492991 15 H 1.080287 2.143306 2.774582 2.704885 3.718812 16 H 2.702942 2.773380 2.143177 1.080761 4.925248 17 O 3.623114 3.649536 3.478605 3.218311 5.122505 18 O 3.386293 4.134039 4.824875 4.832251 4.828466 19 S 3.170003 3.473672 3.876059 3.941162 4.448619 6 7 8 9 10 6 H 0.000000 7 C 2.706027 0.000000 8 C 4.665526 2.832370 0.000000 9 H 5.102493 4.662364 2.701026 0.000000 10 C 4.881617 2.439160 1.346816 4.042728 0.000000 11 C 4.047790 1.346966 2.436769 4.875025 1.457996 12 H 5.614531 3.922832 1.090557 2.435401 2.130394 13 H 5.939925 3.394239 2.134035 4.763404 1.088475 14 H 4.769028 2.133864 3.392415 5.933802 2.183468 15 H 1.796798 3.453508 4.222032 3.728044 4.921410 16 H 3.724718 4.220965 3.452610 1.799632 4.601354 17 O 4.283080 4.614189 4.395622 3.705218 5.162566 18 O 3.358728 4.880083 5.995787 5.664518 6.459070 19 S 3.498008 4.230879 4.887731 4.683912 5.392029 11 12 13 14 15 11 C 0.000000 12 H 3.441241 0.000000 13 H 2.184049 2.494261 0.000000 14 H 1.089159 4.305286 2.457686 0.000000 15 H 4.601283 4.925287 6.004289 5.561258 0.000000 16 H 4.918686 3.716614 5.560943 6.002356 2.091217 17 O 5.255670 4.769712 6.026024 6.157573 3.450868 18 O 5.952186 6.691833 7.444266 6.692057 3.284948 19 S 5.093823 5.512339 6.321164 5.886704 3.197519 16 17 18 19 16 H 0.000000 17 O 3.046258 0.000000 18 O 4.307346 2.615983 0.000000 19 S 3.665567 1.408358 1.408857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276799 0.5768712 0.5239524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462932896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658624262E-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=4.52D-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 -0.000182008 0.000065092 0.000225991 2 6 -0.000107191 0.000018981 0.000125311 3 6 -0.000154849 0.000013430 0.000099681 4 6 -0.000211021 0.000037489 0.000125975 5 1 0.000004497 0.000004527 0.000001594 6 1 -0.000012858 0.000006812 0.000021820 7 6 -0.000002425 0.000009758 0.000028693 8 6 -0.000139051 -0.000041710 0.000045422 9 1 -0.000020642 0.000001456 0.000010124 10 6 -0.000043204 -0.000052235 -0.000013392 11 6 0.000028019 -0.000035191 -0.000039481 12 1 -0.000016094 -0.000007098 0.000005469 13 1 -0.000000939 -0.000007437 -0.000003450 14 1 0.000012852 0.000000120 -0.000006306 15 1 -0.000024668 0.000004923 0.000023959 16 1 -0.000020605 0.000005964 0.000013039 17 8 0.000501602 0.000087033 -0.000097482 18 8 -0.000190636 -0.000192869 -0.000136735 19 16 0.000579220 0.000080956 -0.000430233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579220 RMS 0.000141178 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695725 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42500 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297126 -0.958713 1.536871 2 6 0 -0.777329 -0.555797 0.837224 3 6 0 -1.172429 0.873040 0.720798 4 6 0 -0.449810 1.872622 1.253664 5 1 0 -1.307052 -2.585358 0.216471 6 1 0 0.595143 -1.992909 1.629774 7 6 0 -1.620812 -1.544189 0.142827 8 6 0 -2.406454 1.171803 -0.025880 9 1 0 -0.721303 2.914849 1.165115 10 6 0 -3.137559 0.207992 -0.617872 11 6 0 -2.729108 -1.189210 -0.535369 12 1 0 -2.696792 2.221608 -0.079708 13 1 0 -4.047646 0.431526 -1.171551 14 1 0 -3.355783 -1.923101 -1.040255 15 1 0 0.938904 -0.291239 2.093301 16 1 0 0.471453 1.725834 1.799336 17 8 0 1.934468 1.250641 -0.856235 18 8 0 3.203996 -0.947536 -0.221701 19 16 0 2.251011 -0.121476 -0.849311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343987 0.000000 3 C 2.486139 1.487022 0.000000 4 C 2.941866 2.485539 1.343610 0.000000 5 H 2.638714 2.187478 3.497568 4.656631 0.000000 6 H 1.080280 2.139417 3.487722 4.021904 2.442696 7 C 2.442258 1.473286 2.525489 3.778862 1.089909 8 C 3.780295 2.526578 1.472958 2.440663 3.922203 9 H 4.022423 3.486550 2.137736 1.080642 5.612067 10 C 4.219144 2.875998 2.469021 3.673912 3.442338 11 C 3.674970 2.468738 2.872992 4.215525 2.129962 12 H 4.657394 3.498440 2.187037 2.636020 5.012586 13 H 5.305220 3.962948 3.470273 4.571963 4.305700 14 H 4.573332 3.470285 3.960650 5.302288 2.493040 15 H 1.080285 2.143169 2.774353 2.704776 3.718842 16 H 2.702975 2.773257 2.143093 1.080754 4.924928 17 O 3.645421 3.672175 3.504629 3.243966 5.135469 18 O 3.397439 4.138324 4.832793 4.845646 4.819129 19 S 3.195700 3.493405 3.895413 3.961485 4.457176 6 7 8 9 10 6 H 0.000000 7 C 2.706070 0.000000 8 C 4.665423 2.832368 0.000000 9 H 5.102452 4.662318 2.701187 0.000000 10 C 4.881489 2.439124 1.346811 4.042822 0.000000 11 C 4.047768 1.346953 2.436815 4.875062 1.458016 12 H 5.614385 3.922815 1.090543 2.435719 2.130385 13 H 5.939764 3.394196 2.134030 4.763555 1.088479 14 H 4.769040 2.133866 3.392434 5.933793 2.183480 15 H 1.796860 3.453459 4.221711 3.727844 4.921101 16 H 3.724661 4.220740 3.452638 1.799627 4.601271 17 O 4.300541 4.631330 4.420329 3.729419 5.183569 18 O 3.365543 4.875207 6.000590 5.678842 6.458135 19 S 3.519947 4.242577 4.903324 4.702322 5.403591 11 12 13 14 15 11 C 0.000000 12 H 3.441271 0.000000 13 H 2.184045 2.494257 0.000000 14 H 1.089140 4.305290 2.457678 0.000000 15 H 4.601149 4.924902 6.003943 5.561158 0.000000 16 H 4.918528 3.716769 5.560904 6.002144 2.091294 17 O 5.273023 4.795242 6.046161 6.171974 3.473948 18 O 5.946303 6.699472 7.442468 6.682249 3.304633 19 S 5.102960 5.528389 6.331092 5.892237 3.226363 16 17 18 19 16 H 0.000000 17 O 3.068922 0.000000 18 O 4.324152 2.616547 0.000000 19 S 3.687101 1.408174 1.408705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191957 0.5740321 0.5219948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484913153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310782147E-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 -0.000180723 0.000057826 0.000220559 2 6 -0.000101553 0.000013684 0.000122773 3 6 -0.000143388 0.000009818 0.000091103 4 6 -0.000190389 0.000033541 0.000108898 5 1 0.000003980 0.000004115 0.000001898 6 1 -0.000013183 0.000006022 0.000021576 7 6 -0.000004153 0.000007615 0.000030227 8 6 -0.000128224 -0.000040700 0.000040634 9 1 -0.000018407 0.000001401 0.000008275 10 6 -0.000039144 -0.000049742 -0.000013004 11 6 0.000026502 -0.000034198 -0.000035515 12 1 -0.000014786 -0.000006745 0.000004866 13 1 -0.000000684 -0.000006992 -0.000003253 14 1 0.000012273 0.000000263 -0.000005638 15 1 -0.000024519 0.000003977 0.000023171 16 1 -0.000018588 0.000005424 0.000011306 17 8 0.000477200 0.000083521 -0.000080463 18 8 -0.000196210 -0.000173234 -0.000139692 19 16 0.000553993 0.000084402 -0.000407721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553993 RMS 0.000134375 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674787 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69428 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288354 -0.956215 1.548788 2 6 0 -0.782724 -0.554718 0.843290 3 6 0 -1.179470 0.873550 0.725317 4 6 0 -0.459131 1.874348 1.258920 5 1 0 -1.304902 -2.584653 0.217399 6 1 0 0.587647 -1.989933 1.642810 7 6 0 -1.621146 -1.544192 0.144285 8 6 0 -2.412638 1.170143 -0.023700 9 1 0 -0.732041 2.916127 1.169779 10 6 0 -3.139809 0.205256 -0.618766 11 6 0 -2.727962 -1.191026 -0.537246 12 1 0 -2.705613 2.219243 -0.076690 13 1 0 -4.049177 0.427189 -1.174275 14 1 0 -3.350933 -1.925688 -1.045542 15 1 0 0.926848 -0.287645 2.107672 16 1 0 0.461410 1.728989 1.806175 17 8 0 1.952101 1.254942 -0.859202 18 8 0 3.199283 -0.956779 -0.225239 19 16 0 2.260244 -0.118929 -0.857899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343926 0.000000 3 C 2.486092 1.487036 0.000000 4 C 2.941912 2.485523 1.343583 0.000000 5 H 2.638725 2.187474 3.497554 4.656477 0.000000 6 H 1.080273 2.139391 3.487698 4.021913 2.442792 7 C 2.442240 1.473301 2.525501 3.778770 1.089915 8 C 3.780142 2.526546 1.472989 2.440739 3.922206 9 H 4.022423 3.486536 2.137723 1.080616 5.611931 10 C 4.218958 2.875937 2.469029 3.673909 3.442331 11 C 3.674893 2.468748 2.873042 4.215486 2.129972 12 H 4.657204 3.498389 2.187056 2.636188 5.012573 13 H 5.305003 3.962881 3.470289 4.571995 4.305693 14 H 4.573274 3.470294 3.960673 5.302202 2.493090 15 H 1.080283 2.143042 2.774140 2.704724 3.718882 16 H 2.703057 2.773145 2.143016 1.080747 4.924588 17 O 3.668199 3.694946 3.530283 3.268661 5.148750 18 O 3.408911 4.142438 4.840159 4.858189 4.809738 19 S 3.222039 3.513348 3.914489 3.981090 4.466130 6 7 8 9 10 6 H 0.000000 7 C 2.706110 0.000000 8 C 4.665303 2.832365 0.000000 9 H 5.102427 4.662252 2.701344 0.000000 10 C 4.881343 2.439088 1.346806 4.042902 0.000000 11 C 4.047735 1.346941 2.436858 4.875074 1.458036 12 H 5.614214 3.922797 1.090529 2.436045 2.130379 13 H 5.939578 3.394154 2.134025 4.763695 1.088483 14 H 4.769044 2.133868 3.392452 5.933753 2.183492 15 H 1.796925 3.453415 4.221381 3.727695 4.920783 16 H 3.724648 4.220501 3.452666 1.799618 4.601182 17 O 4.318682 4.648681 4.444794 3.752455 5.204536 18 O 3.373078 4.870127 6.004837 5.692169 6.456723 19 S 3.542850 4.254520 4.918680 4.719832 5.415057 11 12 13 14 15 11 C 0.000000 12 H 3.441300 0.000000 13 H 2.184042 2.494256 0.000000 14 H 1.089122 4.305295 2.457672 0.000000 15 H 4.601013 4.924499 6.003581 5.561057 0.000000 16 H 4.918353 3.716929 5.560860 6.001909 2.091493 17 O 5.290502 4.820425 6.066283 6.186542 3.497579 18 O 5.940071 6.706487 7.440175 6.672107 3.324782 19 S 5.112182 5.544102 6.340909 5.897872 3.255921 16 17 18 19 16 H 0.000000 17 O 3.090488 0.000000 18 O 4.340039 2.617075 0.000000 19 S 3.707815 1.408004 1.408561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107823 0.5712453 0.5200637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554318013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929565949E-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= 29 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 -0.000179141 0.000051482 0.000214565 2 6 -0.000095951 0.000008965 0.000120180 3 6 -0.000132698 0.000006632 0.000083165 4 6 -0.000171518 0.000029986 0.000093255 5 1 0.000003520 0.000003731 0.000002158 6 1 -0.000013453 0.000005350 0.000021254 7 6 -0.000005615 0.000005641 0.000031477 8 6 -0.000118347 -0.000039712 0.000036336 9 1 -0.000016370 0.000001309 0.000006605 10 6 -0.000035578 -0.000047561 -0.000012511 11 6 0.000025097 -0.000033363 -0.000031797 12 1 -0.000013598 -0.000006414 0.000004327 13 1 -0.000000479 -0.000006599 -0.000003052 14 1 0.000011724 0.000000369 -0.000005016 15 1 -0.000024335 0.000003136 0.000022300 16 1 -0.000016732 0.000004938 0.000009728 17 8 0.000455209 0.000079771 -0.000065406 18 8 -0.000201029 -0.000155016 -0.000142847 19 16 0.000529292 0.000087354 -0.000384723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529292 RMS 0.000128004 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741149 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96356 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279304 -0.953943 1.561032 2 6 0 -0.788187 -0.553791 0.849467 3 6 0 -1.186321 0.873951 0.729664 4 6 0 -0.467981 1.875959 1.263627 5 1 0 -1.302920 -2.584063 0.218537 6 1 0 0.579703 -1.987218 1.656333 7 6 0 -1.621568 -1.544297 0.145882 8 6 0 -2.418642 1.168430 -0.021635 9 1 0 -0.742103 2.917322 1.173640 10 6 0 -3.141975 0.202497 -0.619664 11 6 0 -2.726841 -1.192883 -0.539030 12 1 0 -2.714166 2.216838 -0.073856 13 1 0 -4.050622 0.422866 -1.176980 14 1 0 -3.346139 -1.928279 -1.050702 15 1 0 0.914447 -0.284326 2.122471 16 1 0 0.451895 1.731997 1.812354 17 8 0 1.969794 1.259409 -0.861748 18 8 0 3.194197 -0.965934 -0.229011 19 16 0 2.269441 -0.116172 -0.866504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343869 0.000000 3 C 2.486047 1.487047 0.000000 4 C 2.941978 2.485507 1.343559 0.000000 5 H 2.638752 2.187470 3.497528 4.656300 0.000000 6 H 1.080267 2.139362 3.487670 4.021939 2.442898 7 C 2.442229 1.473316 2.525503 3.778660 1.089921 8 C 3.779975 2.526508 1.473018 2.440815 3.922208 9 H 4.022442 3.486521 2.137711 1.080591 5.611770 10 C 4.218760 2.875871 2.469032 3.673895 3.442327 11 C 3.674814 2.468753 2.873080 4.215426 2.129985 12 H 4.656992 3.498328 2.187075 2.636363 5.012559 13 H 5.304768 3.962805 3.470300 4.572019 4.305688 14 H 4.573218 3.470300 3.960683 5.302089 2.493143 15 H 1.080282 2.142922 2.773941 2.704728 3.718934 16 H 2.703188 2.773045 2.142945 1.080739 4.924225 17 O 3.691416 3.717850 3.555592 3.292431 5.162359 18 O 3.420672 4.146367 4.846975 4.869894 4.800282 19 S 3.248913 3.533434 3.933241 3.999941 4.475440 6 7 8 9 10 6 H 0.000000 7 C 2.706148 0.000000 8 C 4.665164 2.832362 0.000000 9 H 5.102418 4.662165 2.701497 0.000000 10 C 4.881178 2.439054 1.346802 4.042969 0.000000 11 C 4.047693 1.346931 2.436901 4.875060 1.458055 12 H 5.614019 3.922778 1.090514 2.436382 2.130375 13 H 5.939366 3.394112 2.134021 4.763824 1.088486 14 H 4.769041 2.133870 3.392468 5.933680 2.183503 15 H 1.796991 3.453376 4.221039 3.727598 4.920453 16 H 3.724679 4.220246 3.452695 1.799605 4.601085 17 O 4.337473 4.666258 4.469053 3.774369 5.225499 18 O 3.381290 4.864837 6.008533 5.704520 6.454836 19 S 3.566613 4.266663 4.933774 4.736419 5.426407 11 12 13 14 15 11 C 0.000000 12 H 3.441329 0.000000 13 H 2.184038 2.494260 0.000000 14 H 1.089103 4.305301 2.457667 0.000000 15 H 4.600874 4.924074 6.003200 5.560954 0.000000 16 H 4.918159 3.717095 5.560809 6.001648 2.091814 17 O 5.308132 4.845299 6.086426 6.201307 3.521710 18 O 5.933490 6.712887 7.437392 6.661627 3.345342 19 S 5.121462 5.559457 6.350602 5.903592 3.286070 16 17 18 19 16 H 0.000000 17 O 3.110978 0.000000 18 O 4.355023 2.617569 0.000000 19 S 3.727665 1.407848 1.408426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024587 0.5685138 0.5181600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673547674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517344579E-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 -0.000176911 0.000046047 0.000207726 2 6 -0.000090325 0.000004871 0.000117335 3 6 -0.000122694 0.000003899 0.000075801 4 6 -0.000154364 0.000026788 0.000078991 5 1 0.000003116 0.000003380 0.000002376 6 1 -0.000013634 0.000004800 0.000020820 7 6 -0.000006783 0.000003847 0.000032444 8 6 -0.000109327 -0.000038738 0.000032455 9 1 -0.000014530 0.000001177 0.000005115 10 6 -0.000032459 -0.000045665 -0.000011902 11 6 0.000023766 -0.000032660 -0.000028255 12 1 -0.000012519 -0.000006105 0.000003841 13 1 -0.000000320 -0.000006255 -0.000002847 14 1 0.000011191 0.000000438 -0.000004427 15 1 -0.000024071 0.000002405 0.000021326 16 1 -0.000015040 0.000004504 0.000008293 17 8 0.000435397 0.000075636 -0.000052084 18 8 -0.000205065 -0.000138076 -0.000146105 19 16 0.000504572 0.000089708 -0.000360904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504572 RMS 0.000121934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901754 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23284 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270013 -0.951876 1.573544 2 6 0 -0.793701 -0.553003 0.855731 3 6 0 -1.192983 0.874250 0.733831 4 6 0 -0.476371 1.877465 1.267793 5 1 0 -1.301092 -2.583585 0.219881 6 1 0 0.571358 -1.984737 1.670276 7 6 0 -1.622067 -1.544503 0.147610 8 6 0 -2.424475 1.166662 -0.019683 9 1 0 -0.751514 2.918439 1.176725 10 6 0 -3.144066 0.199706 -0.620558 11 6 0 -2.725746 -1.194788 -0.540714 12 1 0 -2.722467 2.214390 -0.071203 13 1 0 -4.051996 0.418542 -1.179649 14 1 0 -3.341406 -1.930887 -1.055716 15 1 0 0.901749 -0.281252 2.137618 16 1 0 0.442896 1.734873 1.817880 17 8 0 1.987586 1.264041 -0.863890 18 8 0 3.188735 -0.975011 -0.233039 19 16 0 2.278571 -0.113215 -0.875079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343816 0.000000 3 C 2.486003 1.487056 0.000000 4 C 2.942064 2.485491 1.343536 0.000000 5 H 2.638797 2.187468 3.497492 4.656098 0.000000 6 H 1.080263 2.139330 3.487640 4.021981 2.443018 7 C 2.442225 1.473329 2.525496 3.778530 1.089927 8 C 3.779794 2.526464 1.473044 2.440890 3.922210 9 H 4.022477 3.486506 2.137700 1.080567 5.611582 10 C 4.218549 2.875798 2.469029 3.673873 3.442325 11 C 3.674734 2.468754 2.873107 4.215344 2.130000 12 H 4.656756 3.498259 2.187094 2.636547 5.012545 13 H 5.304515 3.962721 3.470307 4.572037 4.305685 14 H 4.573163 3.470302 3.960681 5.301949 2.493199 15 H 1.080281 2.142810 2.773753 2.704787 3.719000 16 H 2.703369 2.772955 2.142880 1.080731 4.923837 17 O 3.715027 3.740895 3.580597 3.315335 5.176310 18 O 3.432668 4.150096 4.853252 4.880790 4.790740 19 S 3.276188 3.553585 3.951629 4.018011 4.485048 6 7 8 9 10 6 H 0.000000 7 C 2.706184 0.000000 8 C 4.665007 2.832359 0.000000 9 H 5.102422 4.662058 2.701650 0.000000 10 C 4.880992 2.439022 1.346799 4.043024 0.000000 11 C 4.047641 1.346922 2.436941 4.875021 1.458074 12 H 5.613796 3.922759 1.090499 2.436733 2.130373 13 H 5.939126 3.394070 2.134017 4.763945 1.088489 14 H 4.769031 2.133873 3.392483 5.933574 2.183514 15 H 1.797060 3.453344 4.220684 3.727548 4.920109 16 H 3.724753 4.219973 3.452726 1.799589 4.600979 17 O 4.356863 4.684084 4.493156 3.795235 5.246510 18 O 3.390105 4.859323 6.011689 5.715938 6.452480 19 S 3.591100 4.278955 4.948579 4.752077 5.437619 11 12 13 14 15 11 C 0.000000 12 H 3.441358 0.000000 13 H 2.184035 2.494268 0.000000 14 H 1.089085 4.305308 2.457664 0.000000 15 H 4.600732 4.923624 6.002796 5.560849 0.000000 16 H 4.917944 3.717270 5.560752 6.001357 2.092257 17 O 5.325954 4.869920 6.106645 6.216311 3.546269 18 O 5.926555 6.718689 7.434126 6.650807 3.366247 19 S 5.130769 5.574437 6.360158 5.909375 3.316658 16 17 18 19 16 H 0.000000 17 O 3.130438 0.000000 18 O 4.369139 2.618031 0.000000 19 S 3.746620 1.407704 1.408299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942461 0.5658402 0.5162836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844760296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000444 0.000013 0.000372 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075823784E-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=1.79D-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=5.31D-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 -0.000173742 0.000041490 0.000199847 2 6 -0.000084635 0.000001437 0.000114079 3 6 -0.000113296 0.000001628 0.000068925 4 6 -0.000138855 0.000023924 0.000066045 5 1 0.000002764 0.000003063 0.000002557 6 1 -0.000013697 0.000004367 0.000020252 7 6 -0.000007648 0.000002238 0.000033117 8 6 -0.000101077 -0.000037772 0.000028917 9 1 -0.000012881 0.000001008 0.000003795 10 6 -0.000029748 -0.000044021 -0.000011168 11 6 0.000022481 -0.000032067 -0.000024829 12 1 -0.000011537 -0.000005819 0.000003400 13 1 -0.000000205 -0.000005958 -0.000002631 14 1 0.000010664 0.000000470 -0.000003859 15 1 -0.000023696 0.000001785 0.000020241 16 1 -0.000013509 0.000004117 0.000006991 17 8 0.000417510 0.000070973 -0.000040246 18 8 -0.000208303 -0.000122265 -0.000149382 19 16 0.000479408 0.000091404 -0.000336053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479408 RMS 0.000116054 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174299 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50213 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260531 -0.949981 1.586253 2 6 0 -0.799246 -0.552341 0.862052 3 6 0 -1.199462 0.874455 0.737814 4 6 0 -0.484326 1.878877 1.271432 5 1 0 -1.299396 -2.583215 0.221423 6 1 0 0.562676 -1.982457 1.684559 7 6 0 -1.622631 -1.544806 0.149464 8 6 0 -2.430152 1.164837 -0.017841 9 1 0 -0.760317 2.919489 1.179068 10 6 0 -3.146095 0.196872 -0.621436 11 6 0 -2.724680 -1.196748 -0.542288 12 1 0 -2.730540 2.211896 -0.068729 13 1 0 -4.053318 0.414197 -1.182267 14 1 0 -3.336739 -1.933528 -1.060560 15 1 0 0.888811 -0.278383 2.153018 16 1 0 0.434390 1.737636 1.822769 17 8 0 2.005528 1.268837 -0.865639 18 8 0 3.182892 -0.984030 -0.237345 19 16 0 2.287602 -0.110066 -0.883575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343767 0.000000 3 C 2.485960 1.487063 0.000000 4 C 2.942170 2.485475 1.343514 0.000000 5 H 2.638860 2.187466 3.497447 4.655870 0.000000 6 H 1.080260 2.139295 3.487607 4.022038 2.443152 7 C 2.442228 1.473340 2.525481 3.778380 1.089933 8 C 3.779596 2.526414 1.473069 2.440966 3.922213 9 H 4.022528 3.486491 2.137689 1.080544 5.611367 10 C 4.218324 2.875719 2.469020 3.673840 3.442324 11 C 3.674651 2.468750 2.873123 4.215238 2.130019 12 H 4.656494 3.498179 2.187112 2.636742 5.012530 13 H 5.304241 3.962628 3.470309 4.572048 4.305684 14 H 4.573109 3.470300 3.960665 5.301780 2.493259 15 H 1.080280 2.142705 2.773576 2.704898 3.719081 16 H 2.703600 2.772874 2.142821 1.080723 4.923421 17 O 3.738977 3.764089 3.605352 3.337453 5.190620 18 O 3.444832 4.153607 4.859005 4.890923 4.781084 19 S 3.303714 3.573717 3.969610 4.035287 4.494891 6 7 8 9 10 6 H 0.000000 7 C 2.706220 0.000000 8 C 4.664831 2.832357 0.000000 9 H 5.102441 4.661931 2.701803 0.000000 10 C 4.880786 2.438990 1.346795 4.043067 0.000000 11 C 4.047579 1.346914 2.436981 4.874956 1.458092 12 H 5.613545 3.922739 1.090484 2.437101 2.130374 13 H 5.938859 3.394030 2.134015 4.764058 1.088492 14 H 4.769016 2.133876 3.392496 5.933435 2.183525 15 H 1.797132 3.453317 4.220312 3.727545 4.919749 16 H 3.724869 4.219681 3.452759 1.799570 4.600865 17 O 4.376785 4.702187 4.517171 3.815150 5.267634 18 O 3.399427 4.853571 6.014322 5.726480 6.449661 19 S 3.616149 4.291337 4.963071 4.766813 5.448669 11 12 13 14 15 11 C 0.000000 12 H 3.441388 0.000000 13 H 2.184032 2.494280 0.000000 14 H 1.089067 4.305316 2.457663 0.000000 15 H 4.600586 4.923145 6.002369 5.560743 0.000000 16 H 4.917705 3.717455 5.560688 6.001037 2.092820 17 O 5.344019 4.894361 6.127012 6.231609 3.571168 18 O 5.919261 6.723916 7.430387 6.639640 3.387415 19 S 5.140071 5.589028 6.369563 5.915196 3.347514 16 17 18 19 16 H 0.000000 17 O 3.148933 0.000000 18 O 4.382441 2.618463 0.000000 19 S 3.764664 1.407573 1.408179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861676 0.5632272 0.5144339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069948890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606144913E-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 -0.000169427 0.000037755 0.000190843 2 6 -0.000078868 -0.000001334 0.000110293 3 6 -0.000104441 -0.000000181 0.000062459 4 6 -0.000124902 0.000021380 0.000054342 5 1 0.000002463 0.000002781 0.000002698 6 1 -0.000013621 0.000004043 0.000019540 7 6 -0.000008204 0.000000814 0.000033495 8 6 -0.000093508 -0.000036797 0.000025665 9 1 -0.000011415 0.000000810 0.000002640 10 6 -0.000027411 -0.000042603 -0.000010303 11 6 0.000021212 -0.000031561 -0.000021475 12 1 -0.000010640 -0.000005557 0.000002993 13 1 -0.000000126 -0.000005702 -0.000002405 14 1 0.000010132 0.000000464 -0.000003305 15 1 -0.000023180 0.000001278 0.000019047 16 1 -0.000012131 0.000003776 0.000005810 17 8 0.000401282 0.000065622 -0.000029634 18 8 -0.000210742 -0.000107425 -0.000152597 19 16 0.000453526 0.000092437 -0.000310104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453526 RMS 0.000110285 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588429 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77142 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250912 -0.948225 1.599082 2 6 0 -0.804802 -0.551788 0.868401 3 6 0 -1.205765 0.874578 0.741606 4 6 0 -0.491876 1.880211 1.274560 5 1 0 -1.297808 -2.582947 0.223158 6 1 0 0.553732 -1.980338 1.699095 7 6 0 -1.623247 -1.545204 0.151438 8 6 0 -2.435687 1.162952 -0.016109 9 1 0 -0.768565 2.920481 1.180707 10 6 0 -3.148076 0.193983 -0.622288 11 6 0 -2.723643 -1.198775 -0.543740 12 1 0 -2.738409 2.209350 -0.066433 13 1 0 -4.054609 0.409807 -1.184814 14 1 0 -3.332142 -1.936222 -1.065207 15 1 0 0.875700 -0.275673 2.168569 16 1 0 0.426349 1.740308 1.827040 17 8 0 2.023681 1.273797 -0.867000 18 8 0 3.176662 -0.993011 -0.241956 19 16 0 2.296498 -0.106738 -0.891944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343722 0.000000 3 C 2.485917 1.487067 0.000000 4 C 2.942295 2.485459 1.343493 0.000000 5 H 2.638942 2.187465 3.497391 4.655615 0.000000 6 H 1.080259 2.139257 3.487572 4.022110 2.443302 7 C 2.442238 1.473351 2.525458 3.778210 1.089939 8 C 3.779382 2.526357 1.473093 2.441043 3.922217 9 H 4.022594 3.486475 2.137679 1.080522 5.611125 10 C 4.218085 2.875632 2.469005 3.673798 3.442327 11 C 3.674566 2.468741 2.873128 4.215110 2.130040 12 H 4.656207 3.498090 2.187131 2.636950 5.012516 13 H 5.303946 3.962525 3.470306 4.572054 4.305685 14 H 4.573057 3.470295 3.960638 5.301583 2.493322 15 H 1.080278 2.142606 2.773408 2.705060 3.719176 16 H 2.703877 2.772801 2.142767 1.080715 4.922976 17 O 3.763198 3.787439 3.629919 3.358876 5.205306 18 O 3.457086 4.156877 4.864253 4.900347 4.771280 19 S 3.331327 3.593737 3.987144 4.051758 4.504897 6 7 8 9 10 6 H 0.000000 7 C 2.706256 0.000000 8 C 4.664636 2.832356 0.000000 9 H 5.102473 4.661783 2.701958 0.000000 10 C 4.880560 2.438960 1.346793 4.043100 0.000000 11 C 4.047510 1.346906 2.437020 4.874866 1.458111 12 H 5.613267 3.922720 1.090469 2.437489 2.130377 13 H 5.938564 3.393989 2.134012 4.764165 1.088494 14 H 4.768997 2.133880 3.392509 5.933264 2.183536 15 H 1.797207 3.453297 4.219922 3.727584 4.919372 16 H 3.725024 4.219369 3.452795 1.799549 4.600743 17 O 4.397157 4.720601 4.541175 3.834230 5.288946 18 O 3.409143 4.847557 6.016449 5.736219 6.446388 19 S 3.641579 4.303746 4.977226 4.780644 5.459536 11 12 13 14 15 11 C 0.000000 12 H 3.441418 0.000000 13 H 2.184030 2.494297 0.000000 14 H 1.089049 4.305326 2.457665 0.000000 15 H 4.600435 4.922637 6.001917 5.560635 0.000000 16 H 4.917444 3.717651 5.560619 6.000685 2.093499 17 O 5.362388 4.918706 6.147610 6.247268 3.596303 18 O 5.911600 6.728595 7.426182 6.628117 3.408758 19 S 5.149331 5.603215 6.378805 5.921032 3.378453 16 17 18 19 16 H 0.000000 17 O 3.166537 0.000000 18 O 4.394997 2.618867 0.000000 19 S 3.781787 1.407454 1.408068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782474 0.5606773 0.5126100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351114633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000431 -0.000004 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109030164E-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=1.76D-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=4.27D-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 -0.000163849 0.000034773 0.000180732 2 6 -0.000073037 -0.000003448 0.000105911 3 6 -0.000096080 -0.000001554 0.000056327 4 6 -0.000112396 0.000019152 0.000043801 5 1 0.000002208 0.000002535 0.000002803 6 1 -0.000013395 0.000003818 0.000018687 7 6 -0.000008449 -0.000000427 0.000033580 8 6 -0.000086544 -0.000035805 0.000022651 9 1 -0.000010122 0.000000597 0.000001636 10 6 -0.000025415 -0.000041384 -0.000009309 11 6 0.000019935 -0.000031116 -0.000018175 12 1 -0.000009818 -0.000005317 0.000002615 13 1 -0.000000083 -0.000005486 -0.000002169 14 1 0.000009589 0.000000422 -0.000002765 15 1 -0.000022509 0.000000878 0.000017753 16 1 -0.000010900 0.000003479 0.000004744 17 8 0.000386453 0.000059411 -0.000019991 18 8 -0.000212406 -0.000093395 -0.000155692 19 16 0.000426819 0.000092867 -0.000283139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426819 RMS 0.000104585 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188343 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04070 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241218 -0.946568 1.611950 2 6 0 -0.810344 -0.551325 0.874743 3 6 0 -1.211901 0.874630 0.745200 4 6 0 -0.499056 1.881483 1.277196 5 1 0 -1.296301 -2.582774 0.225079 6 1 0 0.544608 -1.978336 1.713787 7 6 0 -1.623899 -1.545692 0.153525 8 6 0 -2.441101 1.161003 -0.014487 9 1 0 -0.776319 2.921428 1.181684 10 6 0 -3.150023 0.191023 -0.623103 11 6 0 -2.722638 -1.200880 -0.545056 12 1 0 -2.746102 2.206746 -0.064318 13 1 0 -4.055894 0.405346 -1.187273 14 1 0 -3.327624 -1.938991 -1.069625 15 1 0 0.862488 -0.273070 2.184160 16 1 0 0.418737 1.742917 1.830713 17 8 0 2.042112 1.278918 -0.867970 18 8 0 3.170037 -1.001981 -0.246900 19 16 0 2.305220 -0.103242 -0.900138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343680 0.000000 3 C 2.485875 1.487071 0.000000 4 C 2.942438 2.485443 1.343473 0.000000 5 H 2.639043 2.187464 3.497326 4.655334 0.000000 6 H 1.080260 2.139217 3.487535 4.022195 2.443469 7 C 2.442256 1.473361 2.525427 3.778020 1.089945 8 C 3.779152 2.526295 1.473115 2.441122 3.922221 9 H 4.022674 3.486458 2.137670 1.080501 5.610857 10 C 4.217831 2.875539 2.468985 3.673747 3.442332 11 C 3.674479 2.468728 2.873122 4.214959 2.130065 12 H 4.655894 3.497992 2.187150 2.637171 5.012502 13 H 5.303631 3.962414 3.470299 4.572055 4.305689 14 H 4.573006 3.470286 3.960598 5.301357 2.493389 15 H 1.080277 2.142514 2.773249 2.705270 3.719287 16 H 2.704200 2.772736 2.142718 1.080706 4.922501 17 O 3.787613 3.810950 3.654363 3.379698 5.220385 18 O 3.469347 4.159880 4.869016 4.909122 4.761286 19 S 3.358852 3.613546 4.004187 4.067417 4.514991 6 7 8 9 10 6 H 0.000000 7 C 2.706292 0.000000 8 C 4.664422 2.832356 0.000000 9 H 5.102516 4.661616 2.702115 0.000000 10 C 4.880315 2.438931 1.346790 4.043123 0.000000 11 C 4.047432 1.346900 2.437059 4.874753 1.458130 12 H 5.612962 3.922701 1.090453 2.437896 2.130383 13 H 5.938241 3.393949 2.134010 4.764267 1.088497 14 H 4.768974 2.133884 3.392521 5.933062 2.183548 15 H 1.797284 3.453283 4.219515 3.727662 4.918978 16 H 3.725216 4.219036 3.452834 1.799524 4.600613 17 O 4.417883 4.739357 4.565253 3.852594 5.310531 18 O 3.419128 4.841258 6.018088 5.745235 6.442666 19 S 3.667197 4.316114 4.991017 4.793589 5.470194 11 12 13 14 15 11 C 0.000000 12 H 3.441449 0.000000 13 H 2.184028 2.494318 0.000000 14 H 1.089031 4.305339 2.457668 0.000000 15 H 4.600280 4.922099 6.001441 5.560526 0.000000 16 H 4.917159 3.717860 5.560545 6.000302 2.094288 17 O 5.381126 4.943047 6.168530 6.263359 3.621558 18 O 5.903565 6.732753 7.421520 6.616227 3.430182 19 S 5.158512 5.616983 6.387870 5.926857 3.409283 16 17 18 19 16 H 0.000000 17 O 3.183321 0.000000 18 O 4.406880 2.619245 0.000000 19 S 3.797982 1.407347 1.407963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705112 0.5581935 0.5108108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690539939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584950367E-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=1.74D-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 -0.000156999 0.000032462 0.000169635 2 6 -0.000067169 -0.000004929 0.000100918 3 6 -0.000088182 -0.000002511 0.000050494 4 6 -0.000101217 0.000017232 0.000034330 5 1 0.000001997 0.000002323 0.000002874 6 1 -0.000013016 0.000003675 0.000017701 7 6 -0.000008400 -0.000001494 0.000033375 8 6 -0.000080124 -0.000034791 0.000019843 9 1 -0.000008991 0.000000377 0.000000775 10 6 -0.000023726 -0.000040337 -0.000008204 11 6 0.000018635 -0.000030709 -0.000014929 12 1 -0.000009064 -0.000005098 0.000002262 13 1 -0.000000070 -0.000005304 -0.000001920 14 1 0.000009030 0.000000345 -0.000002237 15 1 -0.000021680 0.000000585 0.000016384 16 1 -0.000009805 0.000003226 0.000003778 17 8 0.000372774 0.000052130 -0.000011090 18 8 -0.000213341 -0.000080018 -0.000158616 19 16 0.000399350 0.000092838 -0.000255374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399350 RMS 0.000098952 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038036820 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.30999 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231518 -0.944967 1.624772 2 6 0 -0.815845 -0.550932 0.881042 3 6 0 -1.217879 0.874624 0.748587 4 6 0 -0.505903 1.882713 1.279355 5 1 0 -1.294846 -2.582686 0.227180 6 1 0 0.535396 -1.976403 1.728536 7 6 0 -1.624569 -1.546265 0.155718 8 6 0 -2.446410 1.158984 -0.012976 9 1 0 -0.783642 2.922343 1.182037 10 6 0 -3.151954 0.187976 -0.623868 11 6 0 -2.721667 -1.203076 -0.546221 12 1 0 -2.753650 2.204075 -0.062386 13 1 0 -4.057198 0.400785 -1.189621 14 1 0 -3.323191 -1.941859 -1.073780 15 1 0 0.849254 -0.270520 2.199679 16 1 0 0.411519 1.745492 1.833806 17 8 0 2.060885 1.284195 -0.868535 18 8 0 3.163004 -1.010968 -0.252206 19 16 0 2.313729 -0.099590 -0.908108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343640 0.000000 3 C 2.485833 1.487073 0.000000 4 C 2.942597 2.485426 1.343453 0.000000 5 H 2.639162 2.187465 3.497253 4.655028 0.000000 6 H 1.080263 2.139174 3.487496 4.022292 2.443652 7 C 2.442281 1.473369 2.525389 3.777811 1.089951 8 C 3.778906 2.526227 1.473135 2.441203 3.922228 9 H 4.022767 3.486441 2.137661 1.080482 5.610564 10 C 4.217562 2.875438 2.468960 3.673687 3.442339 11 C 3.674389 2.468710 2.873107 4.214787 2.130092 12 H 4.655556 3.497886 2.187169 2.637405 5.012489 13 H 5.303295 3.962294 3.470289 4.572051 4.305695 14 H 4.572957 3.470273 3.960547 5.301104 2.493460 15 H 1.080275 2.142426 2.773097 2.705524 3.719413 16 H 2.704564 2.772678 2.142674 1.080698 4.921997 17 O 3.812129 3.834617 3.678740 3.400008 5.235866 18 O 3.481525 4.162587 4.873314 4.917311 4.751056 19 S 3.386111 3.633044 4.020695 4.082259 4.525093 6 7 8 9 10 6 H 0.000000 7 C 2.706330 0.000000 8 C 4.664191 2.832358 0.000000 9 H 5.102571 4.661431 2.702275 0.000000 10 C 4.880050 2.438904 1.346788 4.043138 0.000000 11 C 4.047346 1.346894 2.437097 4.874618 1.458149 12 H 5.612630 3.922683 1.090437 2.438325 2.130391 13 H 5.937893 3.393910 2.134009 4.764366 1.088499 14 H 4.768948 2.133888 3.392533 5.932831 2.183561 15 H 1.797365 3.453274 4.219091 3.727777 4.918568 16 H 3.725443 4.218684 3.452876 1.799497 4.600474 17 O 4.438850 4.758484 4.589485 3.870363 5.332472 18 O 3.429246 4.834646 6.019257 5.753608 6.438501 19 S 3.692803 4.328370 5.004417 4.805673 5.480619 11 12 13 14 15 11 C 0.000000 12 H 3.441482 0.000000 13 H 2.184027 2.494344 0.000000 14 H 1.089014 4.305353 2.457674 0.000000 15 H 4.600121 4.921532 6.000940 5.560415 0.000000 16 H 4.916852 3.718082 5.560466 5.999890 2.095180 17 O 5.400297 4.967475 6.189867 6.279955 3.646797 18 O 5.895143 6.736418 7.416408 6.603959 3.451586 19 S 5.167578 5.630315 6.396744 5.932645 3.439804 16 17 18 19 16 H 0.000000 17 O 3.199351 0.000000 18 O 4.418166 2.619599 0.000000 19 S 3.813243 1.407251 1.407866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629860 0.5557791 0.5090357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091081702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034292217E-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=1.74D-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 -0.000148951 0.000030731 0.000157752 2 6 -0.000061311 -0.000005817 0.000095361 3 6 -0.000080725 -0.000003085 0.000044912 4 6 -0.000091253 0.000015615 0.000025842 5 1 0.000001826 0.000002145 0.000002907 6 1 -0.000012496 0.000003600 0.000016611 7 6 -0.000008074 -0.000002393 0.000032895 8 6 -0.000074203 -0.000033750 0.000017224 9 1 -0.000008010 0.000000162 0.000000044 10 6 -0.000022314 -0.000039435 -0.000006999 11 6 0.000017310 -0.000030322 -0.000011757 12 1 -0.000008368 -0.000004900 0.000001931 13 1 -0.000000086 -0.000005154 -0.000001660 14 1 0.000008455 0.000000236 -0.000001725 15 1 -0.000020698 0.000000388 0.000014961 16 1 -0.000008835 0.000003013 0.000002904 17 8 0.000359995 0.000043598 -0.000002731 18 8 -0.000213613 -0.000067155 -0.000161341 19 16 0.000371350 0.000092523 -0.000227131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371350 RMS 0.000093419 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205318 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57928 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221882 -0.943380 1.637462 2 6 0 -0.821277 -0.550585 0.887262 3 6 0 -1.223707 0.874573 0.751755 4 6 0 -0.512451 1.883919 1.281047 5 1 0 -1.293411 -2.582675 0.229453 6 1 0 0.526191 -1.974488 1.743243 7 6 0 -1.625237 -1.546917 0.158008 8 6 0 -2.451633 1.156892 -0.011579 9 1 0 -0.790598 2.923239 1.181800 10 6 0 -3.153886 0.184824 -0.624571 11 6 0 -2.720732 -1.205374 -0.547221 12 1 0 -2.761081 2.201331 -0.060642 13 1 0 -4.058548 0.396093 -1.191835 14 1 0 -3.318853 -1.944851 -1.077635 15 1 0 0.836083 -0.267967 2.215014 16 1 0 0.404662 1.748067 1.836330 17 8 0 2.080064 1.289621 -0.868665 18 8 0 3.155553 -1.019997 -0.257907 19 16 0 2.321984 -0.095793 -0.915812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343603 0.000000 3 C 2.485791 1.487074 0.000000 4 C 2.942770 2.485408 1.343434 0.000000 5 H 2.639298 2.187467 3.497173 4.654698 0.000000 6 H 1.080268 2.139129 3.487455 4.022401 2.443850 7 C 2.442313 1.473377 2.525346 3.777585 1.089958 8 C 3.778646 2.526154 1.473154 2.441286 3.922236 9 H 4.022870 3.486424 2.137652 1.080464 5.610247 10 C 4.217280 2.875331 2.468930 3.673620 3.442350 11 C 3.674297 2.468687 2.873082 4.214594 2.130123 12 H 4.655194 3.497772 2.187188 2.637653 5.012477 13 H 5.302941 3.962166 3.470274 4.572043 4.305705 14 H 4.572910 3.470257 3.960486 5.300826 2.493534 15 H 1.080274 2.142345 2.772951 2.705818 3.719552 16 H 2.704966 2.772627 2.142634 1.080690 4.921466 17 O 3.836639 3.858422 3.703098 3.419881 5.251749 18 O 3.493525 4.164965 4.877165 4.924973 4.740544 19 S 3.412922 3.652123 4.036622 4.096275 4.535118 6 7 8 9 10 6 H 0.000000 7 C 2.706368 0.000000 8 C 4.663945 2.832362 0.000000 9 H 5.102635 4.661230 2.702438 0.000000 10 C 4.879768 2.438877 1.346787 4.043145 0.000000 11 C 4.047254 1.346888 2.437135 4.874462 1.458169 12 H 5.612275 3.922666 1.090421 2.438773 2.130402 13 H 5.937521 3.393871 2.134009 4.764463 1.088501 14 H 4.768919 2.133893 3.392544 5.932573 2.183574 15 H 1.797447 3.453271 4.218651 3.727924 4.918141 16 H 3.725702 4.218314 3.452923 1.799468 4.600329 17 O 4.459932 4.777997 4.613946 3.887650 5.354847 18 O 3.439360 4.827689 6.019972 5.761422 6.433899 19 S 3.718191 4.340438 5.017397 4.816918 5.490785 11 12 13 14 15 11 C 0.000000 12 H 3.441516 0.000000 13 H 2.184027 2.494375 0.000000 14 H 1.088997 4.305370 2.457683 0.000000 15 H 4.599957 4.920938 6.000417 5.560303 0.000000 16 H 4.916525 3.718316 5.560383 5.999450 2.096168 17 O 5.419961 4.992074 6.211714 6.297125 3.671871 18 O 5.886323 6.739616 7.410855 6.591300 3.472870 19 S 5.176487 5.643194 6.405413 5.938370 3.469815 16 17 18 19 16 H 0.000000 17 O 3.214676 0.000000 18 O 4.428929 2.619931 0.000000 19 S 3.827562 1.407167 1.407776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557008 0.5534384 0.5072843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556438784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457502299E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=9.67D-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 -0.000139850 0.000029496 0.000145336 2 6 -0.000055533 -0.000006161 0.000089298 3 6 -0.000073704 -0.000003314 0.000039583 4 6 -0.000082391 0.000014288 0.000018244 5 1 0.000001691 0.000001998 0.000002912 6 1 -0.000011847 0.000003577 0.000015442 7 6 -0.000007492 -0.000003134 0.000032159 8 6 -0.000068740 -0.000032681 0.000014789 9 1 -0.000007162 -0.000000039 -0.000000576 10 6 -0.000021153 -0.000038652 -0.000005712 11 6 0.000015975 -0.000029933 -0.000008685 12 1 -0.000007728 -0.000004721 0.000001620 13 1 -0.000000123 -0.000005031 -0.000001394 14 1 0.000007866 0.000000099 -0.000001239 15 1 -0.000019583 0.000000279 0.000013521 16 1 -0.000007980 0.000002840 0.000002112 17 8 0.000347879 0.000033631 0.000005248 18 8 -0.000213261 -0.000054732 -0.000163809 19 16 0.000343133 0.000092189 -0.000198849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347879 RMS 0.000088043 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044764748 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84856 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212385 -0.941761 1.649934 2 6 0 -0.826607 -0.550263 0.893362 3 6 0 -1.229391 0.874491 0.754690 4 6 0 -0.518734 1.885126 1.282278 5 1 0 -1.291962 -2.582729 0.231887 6 1 0 0.517093 -1.972543 1.757806 7 6 0 -1.625884 -1.547641 0.160386 8 6 0 -2.456788 1.154722 -0.010296 9 1 0 -0.797249 2.924133 1.181000 10 6 0 -3.155835 0.181552 -0.625197 11 6 0 -2.719835 -1.207788 -0.548037 12 1 0 -2.768424 2.198506 -0.059092 13 1 0 -4.059971 0.391239 -1.193890 14 1 0 -3.314617 -1.947991 -1.081153 15 1 0 0.823061 -0.265354 2.230049 16 1 0 0.398135 1.750677 1.838291 17 8 0 2.099698 1.295178 -0.868320 18 8 0 3.147671 -1.029095 -0.264031 19 16 0 2.329943 -0.091863 -0.923208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343568 0.000000 3 C 2.485750 1.487074 0.000000 4 C 2.942957 2.485390 1.343416 0.000000 5 H 2.639449 2.187469 3.497086 4.654346 0.000000 6 H 1.080275 2.139082 3.487413 4.022521 2.444061 7 C 2.442350 1.473384 2.525298 3.777342 1.089965 8 C 3.778372 2.526077 1.473173 2.441371 3.922246 9 H 4.022984 3.486406 2.137643 1.080446 5.609910 10 C 4.216985 2.875218 2.468895 3.673545 3.442363 11 C 3.674202 2.468661 2.873049 4.214383 2.130156 12 H 4.654812 3.497650 2.187208 2.637914 5.012467 13 H 5.302570 3.962031 3.470256 4.572031 4.305717 14 H 4.572863 3.470237 3.960416 5.300524 2.493612 15 H 1.080271 2.142268 2.772813 2.706150 3.719705 16 H 2.705403 2.772582 2.142599 1.080682 4.920911 17 O 3.861017 3.882324 3.727461 3.439374 5.268015 18 O 3.505253 4.166980 4.880584 4.932168 4.729699 19 S 3.439105 3.670677 4.051918 4.109454 4.544982 6 7 8 9 10 6 H 0.000000 7 C 2.706407 0.000000 8 C 4.663683 2.832367 0.000000 9 H 5.102709 4.661015 2.702605 0.000000 10 C 4.879470 2.438852 1.346785 4.043146 0.000000 11 C 4.047156 1.346883 2.437174 4.874288 1.458189 12 H 5.611897 3.922651 1.090405 2.439240 2.130415 13 H 5.937128 3.393833 2.134009 4.764558 1.088504 14 H 4.768888 2.133898 3.392556 5.932291 2.183589 15 H 1.797532 3.453273 4.218196 3.728102 4.917700 16 H 3.725989 4.217928 3.452973 1.799437 4.600177 17 O 4.480980 4.797897 4.638695 3.904550 5.377723 18 O 3.449328 4.820357 6.020249 5.768754 6.428864 19 S 3.743157 4.352245 5.029929 4.827345 5.500667 11 12 13 14 15 11 C 0.000000 12 H 3.441551 0.000000 13 H 2.184027 2.494409 0.000000 14 H 1.088980 4.305389 2.457694 0.000000 15 H 4.599789 4.920319 5.999873 5.560190 0.000000 16 H 4.916179 3.718563 5.560297 5.998985 2.097241 17 O 5.440158 5.016917 6.234149 6.314923 3.696613 18 O 5.877093 6.742373 7.404869 6.578239 3.493929 19 S 5.185201 5.655602 6.413864 5.944007 3.499117 16 17 18 19 16 H 0.000000 17 O 3.229325 0.000000 18 O 4.439238 2.620240 0.000000 19 S 3.840926 1.407092 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486859 0.5511762 0.5055570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091431175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000400 -0.000027 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855193935E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.50D-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 -0.000129926 0.000028682 0.000132676 2 6 -0.000049897 -0.000006035 0.000082868 3 6 -0.000067110 -0.000003243 0.000034498 4 6 -0.000074524 0.000013242 0.000011440 5 1 0.000001590 0.000001886 0.000002883 6 1 -0.000011087 0.000003599 0.000014221 7 6 -0.000006676 -0.000003719 0.000031196 8 6 -0.000063716 -0.000031589 0.000012544 9 1 -0.000006437 -0.000000217 -0.000001097 10 6 -0.000020203 -0.000037971 -0.000004377 11 6 0.000014647 -0.000029522 -0.000005761 12 1 -0.000007142 -0.000004561 0.000001337 13 1 -0.000000180 -0.000004932 -0.000001119 14 1 0.000007267 -0.000000060 -0.000000784 15 1 -0.000018354 0.000000244 0.000012084 16 1 -0.000007228 0.000002702 0.000001395 17 8 0.000336210 0.000022092 0.000012969 18 8 -0.000212403 -0.000042611 -0.000166039 19 16 0.000315169 0.000092013 -0.000170934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336210 RMS 0.000082908 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835623 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11783 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594653 -1.039284 1.109597 2 6 0 -0.632349 -0.604048 0.661487 3 6 0 -0.931628 0.813381 0.528728 4 6 0 0.011767 1.761252 0.853765 5 1 0 -1.384357 -2.612418 0.255845 6 1 0 0.849650 -2.091420 1.129955 7 6 0 -1.612238 -1.553235 0.144118 8 6 0 -2.175113 1.198093 -0.124476 9 1 0 -0.093423 2.798970 0.557713 10 6 0 -3.057731 0.272237 -0.573666 11 6 0 -2.766641 -1.137191 -0.432178 12 1 0 -2.372619 2.265555 -0.228737 13 1 0 -3.994813 0.555494 -1.047495 14 1 0 -3.505224 -1.847513 -0.804348 15 1 0 1.197607 -0.470815 1.810914 16 1 0 0.818507 1.591682 1.558848 17 8 0 1.399294 1.190536 -0.523163 18 8 0 3.206407 -0.647282 -0.148240 19 16 0 1.930267 -0.169359 -0.579489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376868 0.000000 3 C 2.469678 1.454750 0.000000 4 C 2.871969 2.458963 1.376264 0.000000 5 H 2.668356 2.182570 3.466342 4.629866 0.000000 6 H 1.082788 2.151292 3.460100 3.952393 2.454851 7 C 2.463060 1.459044 2.492394 3.758566 1.089165 8 C 3.768341 2.499114 1.456343 2.461006 3.910234 9 H 3.938301 3.446990 2.155456 1.084237 5.571423 10 C 4.230056 2.859363 2.455285 3.698181 3.436495 11 C 3.699317 2.456735 2.845232 4.215942 2.135504 12 H 4.638728 3.472126 2.181517 2.666726 5.000610 13 H 5.315972 3.946052 3.454575 4.595795 4.306836 14 H 4.596238 3.456629 3.934570 5.304880 2.491418 15 H 1.085613 2.165104 2.797642 2.702679 3.697464 16 H 2.678417 2.780552 2.174826 1.084769 4.921878 17 O 2.878446 2.958294 2.584941 2.036389 4.776822 18 O 2.925249 3.923465 4.440175 4.124412 5.010006 19 S 2.322423 2.880274 3.222478 3.076056 4.201553 6 7 8 9 10 6 H 0.000000 7 C 2.705995 0.000000 8 C 4.641518 2.821131 0.000000 9 H 5.013259 4.628126 2.713231 0.000000 10 C 4.874098 2.436599 1.355727 4.056048 0.000000 11 C 4.053192 1.355675 2.428608 4.859973 1.446112 12 H 5.586796 3.911567 1.090575 2.469366 2.135808 13 H 5.934329 3.397550 2.139207 4.778150 1.087599 14 H 4.771367 2.137658 3.392217 5.923293 2.178716 15 H 1.791966 3.441667 4.231576 3.732126 4.934193 16 H 3.708121 4.219062 3.456914 1.814230 4.616684 17 O 3.715663 4.128301 3.596581 2.446131 4.550923 18 O 3.045262 4.911778 5.689177 4.823267 6.345545 19 S 2.790027 3.871442 4.350989 3.768226 5.007511 11 12 13 14 15 11 C 0.000000 12 H 3.431519 0.000000 13 H 2.179956 2.495233 0.000000 14 H 1.090217 4.304817 2.464399 0.000000 15 H 4.603345 4.939070 6.015401 5.554414 0.000000 16 H 4.925872 3.719253 5.570885 6.008943 2.112144 17 O 4.773008 3.933151 5.456610 5.776080 2.872052 18 O 5.999828 6.294174 7.356148 6.849600 2.811530 19 S 4.797847 4.956476 5.987571 5.693094 2.518272 16 17 18 19 16 H 0.000000 17 O 2.198409 0.000000 18 O 3.691772 2.604573 0.000000 19 S 2.984922 1.460965 1.429308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253768 0.6935006 0.5933543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699157048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= 0.021079 -0.003764 -0.017997 Rot= 0.999996 -0.000245 -0.001394 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392565421959E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-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=9.31D-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=1.49D-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 0.001707865 0.000537575 -0.001638952 2 6 -0.000450308 0.000343458 -0.000531622 3 6 -0.000247603 -0.000761840 -0.000500915 4 6 0.002627472 -0.000546907 -0.001930779 5 1 0.000003910 0.000009217 0.000009911 6 1 0.000047000 0.000020548 -0.000087580 7 6 0.000269779 0.000151053 0.000261903 8 6 0.000485141 -0.000001388 0.000214912 9 1 0.000151296 -0.000072953 -0.000171320 10 6 -0.000016164 -0.000255530 0.000087106 11 6 -0.000162277 0.000282849 0.000021888 12 1 0.000025508 -0.000005518 0.000005982 13 1 0.000005996 0.000011786 0.000018391 14 1 0.000005353 0.000003369 0.000008731 15 1 -0.000117578 -0.000117370 0.000042168 16 1 -0.000188263 0.000057384 0.000056857 17 8 -0.002300146 0.001054034 0.002086330 18 8 -0.000129272 0.000378221 0.000184002 19 16 -0.001717710 -0.001087988 0.001862987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627472 RMS 0.000812599 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 = 0.000004471 at pt 37 Maximum DWI gradient std dev = 0.076046840 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605558 -1.034733 1.096084 2 6 0 -0.633484 -0.602340 0.658322 3 6 0 -0.931317 0.809606 0.525529 4 6 0 0.029204 1.755596 0.838086 5 1 0 -1.383900 -2.611335 0.257010 6 1 0 0.855476 -2.088261 1.119209 7 6 0 -1.611178 -1.552108 0.145567 8 6 0 -2.172451 1.197609 -0.123300 9 1 0 -0.075508 2.792151 0.535991 10 6 0 -3.057596 0.271245 -0.572866 11 6 0 -2.767227 -1.135767 -0.431780 12 1 0 -2.370300 2.264916 -0.227637 13 1 0 -3.994390 0.556718 -1.045771 14 1 0 -3.504733 -1.847472 -0.803609 15 1 0 1.193222 -0.474780 1.817409 16 1 0 0.814881 1.591029 1.568681 17 8 0 1.386405 1.195065 -0.510730 18 8 0 3.205819 -0.645224 -0.147160 19 16 0 1.924841 -0.171661 -0.573979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383410 0.000000 3 C 2.467611 1.449114 0.000000 4 C 2.860889 2.455878 1.383904 0.000000 5 H 2.673511 2.181796 3.461181 4.626511 0.000000 6 H 1.083012 2.153457 3.455824 3.941699 2.455972 7 C 2.466795 1.456318 2.486820 3.756507 1.089053 8 C 3.766641 2.493826 1.453251 2.466354 3.908261 9 H 3.927161 3.442219 2.159399 1.084745 5.566631 10 C 4.231982 2.855748 2.453032 3.704379 3.434999 11 C 3.704086 2.454735 2.841035 4.218124 2.136662 12 H 4.636340 3.467364 2.180793 2.674471 4.998569 13 H 5.317874 3.942466 3.451862 4.601689 4.306792 14 H 4.600421 3.454225 3.930540 5.307163 2.491251 15 H 1.085912 2.167166 2.798619 2.699739 3.693408 16 H 2.676152 2.781616 2.178990 1.085421 4.920872 17 O 2.857197 2.945726 2.567927 1.993864 4.769979 18 O 2.908390 3.923122 4.436771 4.101894 5.009437 19 S 2.296630 2.872121 3.213945 3.049866 4.194081 6 7 8 9 10 6 H 0.000000 7 C 2.705516 0.000000 8 C 4.637791 2.819266 0.000000 9 H 5.002528 4.624208 2.715584 0.000000 10 C 4.872630 2.435752 1.357845 4.059234 0.000000 11 C 4.054231 1.357616 2.427666 4.859061 1.443573 12 H 5.582990 3.909632 1.090493 2.475313 2.136887 13 H 5.933317 3.397961 2.140364 4.780875 1.087528 14 H 4.771439 2.138628 3.392686 5.922855 2.177645 15 H 1.790216 3.438073 4.229774 3.731561 4.933500 16 H 3.706865 4.217858 3.455681 1.817123 4.617807 17 O 3.703892 4.118639 3.579883 2.404890 4.539433 18 O 3.034824 4.910355 5.685279 4.800974 6.344408 19 S 2.771963 3.863523 4.343479 3.744009 5.002084 11 12 13 14 15 11 C 0.000000 12 H 3.429850 0.000000 13 H 2.178857 2.494986 0.000000 14 H 1.090274 4.304698 2.465469 0.000000 15 H 4.602272 4.938303 6.014408 5.552009 0.000000 16 H 4.926334 3.718368 5.570839 6.009170 2.114847 17 O 4.763578 3.916319 5.444879 5.767672 2.871574 18 O 5.999910 6.290350 7.354942 6.848929 2.817646 19 S 4.792205 4.950262 5.982509 5.686946 2.519104 16 17 18 19 16 H 0.000000 17 O 2.192573 0.000000 18 O 3.696150 2.613258 0.000000 19 S 2.988323 1.470324 1.430853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385351 0.6958884 0.5946074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865987178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= 0.000204 -0.000077 -0.000120 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464850210955E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.01D-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 0.003900962 0.001436885 -0.004125187 2 6 -0.000806163 0.000664421 -0.001175459 3 6 -0.000321306 -0.001533198 -0.001147456 4 6 0.006174401 -0.001629615 -0.004927230 5 1 0.000011954 0.000025613 0.000026073 6 1 0.000134815 0.000072829 -0.000246303 7 6 0.000515341 0.000379205 0.000576158 8 6 0.001006517 -0.000077319 0.000501877 9 1 0.000426689 -0.000160704 -0.000503994 10 6 -0.000019875 -0.000516137 0.000223094 11 6 -0.000319313 0.000587868 0.000060922 12 1 0.000060146 -0.000016229 0.000024473 13 1 0.000012217 0.000031008 0.000040146 14 1 0.000016208 0.000003547 0.000015939 15 1 -0.000219737 -0.000199936 0.000138781 16 1 -0.000298000 0.000064551 0.000184856 17 8 -0.005706151 0.002456669 0.005301190 18 8 -0.000241927 0.000822444 0.000460489 19 16 -0.004326777 -0.002411904 0.004571631 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174401 RMS 0.001974631 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038303090 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616688 -1.030139 1.083175 2 6 0 -0.635269 -0.600515 0.655032 3 6 0 -0.931651 0.805495 0.522285 4 6 0 0.047222 1.750108 0.822504 5 1 0 -1.383390 -2.610255 0.257932 6 1 0 0.860316 -2.085314 1.110125 7 6 0 -1.609989 -1.550936 0.147152 8 6 0 -2.169799 1.197173 -0.121862 9 1 0 -0.059553 2.786013 0.516680 10 6 0 -3.057590 0.269929 -0.572163 11 6 0 -2.768002 -1.134187 -0.431537 12 1 0 -2.368165 2.264241 -0.226647 13 1 0 -3.993881 0.557883 -1.044434 14 1 0 -3.504108 -1.847518 -0.803175 15 1 0 1.187447 -0.479567 1.825374 16 1 0 0.809640 1.591536 1.579579 17 8 0 1.373292 1.200669 -0.498477 18 8 0 3.205485 -0.643535 -0.146066 19 16 0 1.919843 -0.174303 -0.568816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391143 0.000000 3 C 2.466071 1.443028 0.000000 4 C 2.849915 2.453419 1.393060 0.000000 5 H 2.679198 2.180924 3.455619 4.623652 0.000000 6 H 1.083270 2.156041 3.451591 3.931197 2.456829 7 C 2.470923 1.453039 2.480652 3.754909 1.088934 8 C 3.765307 2.487976 1.449602 2.472397 3.906301 9 H 3.916789 3.437900 2.164033 1.085370 5.562302 10 C 4.234458 2.851547 2.450359 3.711588 3.433288 11 C 3.709623 2.452343 2.836252 4.221049 2.138059 12 H 4.634428 3.462242 2.180003 2.683123 4.996531 13 H 5.320327 3.938318 3.448648 4.608402 4.306730 14 H 4.605147 3.451322 3.925921 5.310150 2.491016 15 H 1.086165 2.169475 2.800001 2.697649 3.688618 16 H 2.675225 2.783458 2.183535 1.086088 4.920486 17 O 2.837354 2.934137 2.551642 1.950726 4.763884 18 O 2.891775 3.923646 4.434217 4.079495 5.008889 19 S 2.271507 2.864971 3.206482 3.024209 4.186732 6 7 8 9 10 6 H 0.000000 7 C 2.704678 0.000000 8 C 4.634016 2.817420 0.000000 9 H 4.992811 4.620555 2.717588 0.000000 10 C 4.871062 2.434853 1.360414 4.062571 0.000000 11 C 4.055373 1.359983 2.426722 4.858269 1.440547 12 H 5.579308 3.907702 1.090397 2.480821 2.138217 13 H 5.932271 3.398519 2.141753 4.783365 1.087474 14 H 4.771316 2.139806 3.393333 5.922549 2.176310 15 H 1.788021 3.433644 4.227799 3.732519 4.932572 16 H 3.707045 4.216822 3.453618 1.819897 4.618669 17 O 3.694378 4.109517 3.563052 2.365777 4.528180 18 O 3.025981 4.908986 5.681766 4.781370 6.343664 19 S 2.755613 3.855833 4.336575 3.722873 4.997218 11 12 13 14 15 11 C 0.000000 12 H 3.427997 0.000000 13 H 2.177504 2.494672 0.000000 14 H 1.090325 4.304569 2.466584 0.000000 15 H 4.600842 4.937778 6.013174 5.548986 0.000000 16 H 4.926832 3.716643 5.570251 6.009412 2.119581 17 O 4.754613 3.899176 5.433027 5.759628 2.873676 18 O 6.000398 6.287069 7.354001 6.848358 2.825940 19 S 4.787077 4.944754 5.977829 5.681005 2.522249 16 17 18 19 16 H 0.000000 17 O 2.188331 0.000000 18 O 3.703170 2.623398 0.000000 19 S 2.994385 1.481289 1.432400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508677 0.6981060 0.5957356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747737731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= 0.000143 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611372967791E-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=4.97D-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 0.006871142 0.002709821 -0.007326168 2 6 -0.001428707 0.001085810 -0.002074540 3 6 -0.000582206 -0.002610335 -0.002018894 4 6 0.011159872 -0.003108857 -0.009059662 5 1 0.000025245 0.000049363 0.000039381 6 1 0.000222092 0.000136799 -0.000414479 7 6 0.000865791 0.000710561 0.001042616 8 6 0.001682174 -0.000182389 0.000984673 9 1 0.000734098 -0.000278199 -0.000870186 10 6 -0.000063457 -0.000965697 0.000377360 11 6 -0.000592762 0.001040649 0.000068973 12 1 0.000103072 -0.000033030 0.000045165 13 1 0.000024885 0.000056122 0.000055743 14 1 0.000035835 0.000000387 0.000016040 15 1 -0.000386065 -0.000324246 0.000334225 16 1 -0.000466695 0.000104813 0.000415074 17 8 -0.010470984 0.004934007 0.009619711 18 8 -0.000234129 0.001239116 0.000862562 19 16 -0.007499204 -0.004564692 0.007902406 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159872 RMS 0.003560867 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016173808 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627933 -1.025560 1.070872 2 6 0 -0.637554 -0.598729 0.651626 3 6 0 -0.932516 0.801231 0.518976 4 6 0 0.065693 1.744770 0.807024 5 1 0 -1.382867 -2.609218 0.258635 6 1 0 0.864477 -2.082558 1.102227 7 6 0 -1.608680 -1.549744 0.148855 8 6 0 -2.167157 1.196804 -0.120193 9 1 0 -0.045294 2.780513 0.499559 10 6 0 -3.057691 0.268336 -0.571535 11 6 0 -2.768952 -1.132482 -0.431420 12 1 0 -2.366193 2.263561 -0.225766 13 1 0 -3.993295 0.559007 -1.043444 14 1 0 -3.503375 -1.847637 -0.802986 15 1 0 1.180640 -0.484960 1.834185 16 1 0 0.803085 1.593046 1.590872 17 8 0 1.360036 1.207186 -0.486368 18 8 0 3.205347 -0.642129 -0.144954 19 16 0 1.915205 -0.177238 -0.563959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399789 0.000000 3 C 2.465108 1.436833 0.000000 4 C 2.839094 2.451672 1.403446 0.000000 5 H 2.685334 2.179908 3.449892 4.621284 0.000000 6 H 1.083596 2.158908 3.447551 3.920923 2.457554 7 C 2.475343 1.449239 2.474120 3.753736 1.088819 8 C 3.764315 2.481800 1.445459 2.479036 3.904411 9 H 3.907150 3.434119 2.169123 1.086101 5.558448 10 C 4.237393 2.846927 2.447358 3.719653 3.431404 11 C 3.715796 2.449641 2.831076 4.224634 2.139663 12 H 4.632966 3.456980 2.179100 2.692558 4.994552 13 H 5.323244 3.933778 3.445024 4.615804 4.306668 14 H 4.610299 3.447984 3.920893 5.313734 2.490702 15 H 1.086453 2.171916 2.801695 2.696268 3.683259 16 H 2.675477 2.785947 2.188206 1.086823 4.920596 17 O 2.818887 2.923479 2.536003 1.907140 4.758517 18 O 2.875468 3.924833 4.432382 4.057213 5.008396 19 S 2.247085 2.858650 3.199947 2.999067 4.179530 6 7 8 9 10 6 H 0.000000 7 C 2.703574 0.000000 8 C 4.630262 2.815637 0.000000 9 H 4.984009 4.617174 2.719288 0.000000 10 C 4.869454 2.433930 1.363383 4.066056 0.000000 11 C 4.056664 1.362740 2.425818 4.857629 1.437113 12 H 5.575800 3.905824 1.090289 2.485942 2.139778 13 H 5.931249 3.399235 2.143351 4.785672 1.087447 14 H 4.771075 2.141170 3.394158 5.922391 2.174752 15 H 1.785509 3.428470 4.225597 3.734629 4.931369 16 H 3.708451 4.215822 3.450665 1.822303 4.619141 17 O 3.686682 4.100908 3.546164 2.328596 4.517190 18 O 3.018273 4.907642 5.678564 4.764089 6.343230 19 S 2.740520 3.848330 4.330196 3.704445 4.992824 11 12 13 14 15 11 C 0.000000 12 H 3.426020 0.000000 13 H 2.175942 2.494305 0.000000 14 H 1.090360 4.304453 2.467748 0.000000 15 H 4.599079 4.937387 6.011673 5.545409 0.000000 16 H 4.927232 3.714040 5.569032 6.009531 2.125996 17 O 4.746115 3.881833 5.421127 5.751952 2.877587 18 O 6.001230 6.284236 7.353262 6.847862 2.835690 19 S 4.782404 4.939862 5.973469 5.675242 2.526930 16 17 18 19 16 H 0.000000 17 O 2.184950 0.000000 18 O 3.712137 2.634711 0.000000 19 S 3.002334 1.493607 1.433930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624142 0.7001757 0.5967487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391633278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= 0.000093 -0.000061 -0.000018 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853442487011E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=8.33D-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=8.88D-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 0.010476332 0.004230211 -0.010974007 2 6 -0.002312585 0.001482614 -0.003220017 3 6 -0.001056672 -0.003869175 -0.003125601 4 6 0.017385920 -0.004874097 -0.014095196 5 1 0.000040441 0.000075587 0.000046727 6 1 0.000307444 0.000204144 -0.000583644 7 6 0.001326176 0.001104076 0.001655736 8 6 0.002482298 -0.000270217 0.001659808 9 1 0.001039118 -0.000401632 -0.001225287 10 6 -0.000152526 -0.001617135 0.000547716 11 6 -0.000997883 0.001635554 0.000042595 12 1 0.000150475 -0.000053119 0.000064040 13 1 0.000044333 0.000086362 0.000062528 14 1 0.000063502 -0.000006508 0.000008659 15 1 -0.000616412 -0.000494210 0.000602826 16 1 -0.000709496 0.000194976 0.000708613 17 8 -0.016365807 0.008560147 0.014818141 18 8 -0.000104597 0.001618144 0.001373088 19 16 -0.011000062 -0.007605723 0.011633274 ------------------------------------------------------------------- Cartesian Forces: Max 0.017385920 RMS 0.005497313 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358552 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639167 -1.021026 1.059090 2 6 0 -0.640107 -0.597153 0.648124 3 6 0 -0.933710 0.797049 0.515579 4 6 0 0.084470 1.739502 0.791597 5 1 0 -1.382369 -2.608254 0.259153 6 1 0 0.868252 -2.079964 1.095023 7 6 0 -1.607282 -1.548563 0.150650 8 6 0 -2.164542 1.196513 -0.118346 9 1 0 -0.032424 2.775530 0.484301 10 6 0 -3.057872 0.266542 -0.570949 11 6 0 -2.770047 -1.130699 -0.431386 12 1 0 -2.364349 2.262899 -0.224991 13 1 0 -3.992643 0.560115 -1.042734 14 1 0 -3.502558 -1.847815 -0.802974 15 1 0 1.173153 -0.490775 1.843276 16 1 0 0.795494 1.595415 1.601963 17 8 0 1.346686 1.214470 -0.474344 18 8 0 3.205360 -0.640911 -0.143821 19 16 0 1.910824 -0.180423 -0.559331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408937 0.000000 3 C 2.464699 1.430933 0.000000 4 C 2.828384 2.450623 1.414601 0.000000 5 H 2.691803 2.178711 3.444291 4.619318 0.000000 6 H 1.084031 2.161850 3.443839 3.910845 2.458265 7 C 2.479937 1.445022 2.467542 3.752893 1.088717 8 C 3.763591 2.475604 1.440965 2.486139 3.902635 9 H 3.898109 3.430905 2.174324 1.086944 5.555014 10 C 4.240632 2.842129 2.444187 3.728332 3.429407 11 C 3.722404 2.446765 2.825790 4.228713 2.141416 12 H 4.631860 3.451845 2.178047 2.702611 4.992676 13 H 5.326475 3.929092 3.441155 4.623697 4.306623 14 H 4.615706 3.444338 3.915720 5.317731 2.490297 15 H 1.086856 2.174309 2.803594 2.695440 3.677480 16 H 2.676735 2.788927 2.192662 1.087662 4.921084 17 O 2.801686 2.913633 2.520792 1.863183 4.753839 18 O 2.859515 3.926411 4.431076 4.035012 5.008002 19 S 2.223288 2.852868 3.194097 2.974338 4.172458 6 7 8 9 10 6 H 0.000000 7 C 2.702313 0.000000 8 C 4.626598 2.813955 0.000000 9 H 4.975945 4.614030 2.720736 0.000000 10 C 4.867855 2.433007 1.366651 4.069633 0.000000 11 C 4.058109 1.365796 2.424985 4.857128 1.433389 12 H 5.572486 3.904036 1.090171 2.490734 2.141519 13 H 5.930289 3.400094 2.145099 4.787822 1.087457 14 H 4.770772 2.142667 3.395134 5.922349 2.173036 15 H 1.782799 3.422677 4.223164 3.737510 4.929867 16 H 3.710889 4.214764 3.446796 1.824086 4.619078 17 O 3.680368 4.092785 3.529274 2.293000 4.506443 18 O 3.011259 4.906329 5.675616 4.748668 6.343026 19 S 2.726188 3.840956 4.324237 3.688229 4.988773 11 12 13 14 15 11 C 0.000000 12 H 3.423989 0.000000 13 H 2.174245 2.493897 0.000000 14 H 1.090368 4.304364 2.468966 0.000000 15 H 4.597002 4.937040 6.009898 5.541342 0.000000 16 H 4.927402 3.710512 5.567093 6.009393 2.133787 17 O 4.738054 3.864344 5.409222 5.744628 2.882592 18 O 6.002339 6.281747 7.352670 6.847427 2.846219 19 S 4.778070 4.935454 5.969338 5.669590 2.532390 16 17 18 19 16 H 0.000000 17 O 2.181738 0.000000 18 O 3.722414 2.646951 0.000000 19 S 3.011437 1.507050 1.435451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732736 0.7021334 0.5976645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862312700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120425636296E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 0.014210327 0.005789985 -0.014628310 2 6 -0.003215555 0.001655862 -0.004491037 3 6 -0.001583433 -0.004982236 -0.004383503 4 6 0.024075459 -0.006775377 -0.019482271 5 1 0.000051920 0.000097681 0.000047857 6 1 0.000399144 0.000269218 -0.000760279 7 6 0.001831753 0.001483763 0.002338086 8 6 0.003295754 -0.000306282 0.002441355 9 1 0.001310272 -0.000513416 -0.001526768 10 6 -0.000270200 -0.002363568 0.000736036 11 6 -0.001485192 0.002273727 0.000005234 12 1 0.000196195 -0.000071649 0.000079260 13 1 0.000068938 0.000119378 0.000061246 14 1 0.000095017 -0.000016814 -0.000003573 15 1 -0.000868693 -0.000683255 0.000869310 16 1 -0.000992522 0.000325669 0.000981367 17 8 -0.022662323 0.012902166 0.020350355 18 8 0.000089333 0.001984685 0.001935858 19 16 -0.014546194 -0.011189536 0.015429777 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075459 RMS 0.007564753 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 = 0.000001704 at pt 25 Maximum DWI gradient std dev = 0.005510701 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34613 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650269 -1.016538 1.047689 2 6 0 -0.642664 -0.595923 0.644545 3 6 0 -0.934994 0.793170 0.512078 4 6 0 0.103410 1.734186 0.776135 5 1 0 -1.381934 -2.607386 0.259536 6 1 0 0.871942 -2.077479 1.088025 7 6 0 -1.605846 -1.547420 0.152504 8 6 0 -2.161983 1.196300 -0.116375 9 1 0 -0.020603 2.770913 0.470523 10 6 0 -3.058102 0.264640 -0.570367 11 6 0 -2.771244 -1.128899 -0.431388 12 1 0 -2.362598 2.262275 -0.224293 13 1 0 -3.991936 0.561230 -1.042228 14 1 0 -3.501679 -1.848041 -0.803073 15 1 0 1.165354 -0.496816 1.852106 16 1 0 0.787188 1.598469 1.612304 17 8 0 1.333279 1.222362 -0.462326 18 8 0 3.205464 -0.639782 -0.142664 19 16 0 1.906579 -0.183815 -0.554833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418139 0.000000 3 C 2.464748 1.425688 0.000000 4 C 2.817673 2.450174 1.426016 0.000000 5 H 2.698487 2.177323 3.439086 4.617615 0.000000 6 H 1.084602 2.164651 3.440546 3.900860 2.459095 7 C 2.484602 1.440545 2.461239 3.752254 1.088632 8 C 3.763038 2.469695 1.436304 2.493572 3.901001 9 H 3.889469 3.428240 2.179290 1.087924 5.551922 10 C 4.244000 2.837414 2.441028 3.737351 3.427362 11 C 3.729215 2.443879 2.820689 4.233084 2.143241 12 H 4.630974 3.447079 2.176825 2.713103 4.990931 13 H 5.329838 3.924516 3.437230 4.631859 4.306603 14 H 4.621190 3.440548 3.910689 5.321928 2.489792 15 H 1.087432 2.176454 2.805567 2.694960 3.671438 16 H 2.678767 2.792202 2.196570 1.088647 4.921817 17 O 2.785555 2.904424 2.505740 1.818882 4.749783 18 O 2.843924 3.928067 4.430061 4.012812 5.007739 19 S 2.199958 2.847276 3.188627 2.949852 4.165479 6 7 8 9 10 6 H 0.000000 7 C 2.701035 0.000000 8 C 4.623084 2.812398 0.000000 9 H 4.968385 4.611088 2.722015 0.000000 10 C 4.866315 2.432109 1.370083 4.073237 0.000000 11 C 4.059707 1.369030 2.424248 4.856748 1.429528 12 H 5.569371 3.902362 1.090044 2.495281 2.143371 13 H 5.929424 3.401061 2.146915 4.789843 1.087504 14 H 4.770478 2.144222 3.396226 5.922388 2.171251 15 H 1.780001 3.416425 4.220513 3.740764 4.928059 16 H 3.714114 4.213579 3.442047 1.825053 4.618378 17 O 3.674965 4.085115 3.512438 2.258586 4.495902 18 O 3.004479 4.905062 5.672864 4.734590 6.342962 19 S 2.712087 3.833650 4.318584 3.673663 4.984918 11 12 13 14 15 11 C 0.000000 12 H 3.421979 0.000000 13 H 2.172499 2.493453 0.000000 14 H 1.090345 4.304322 2.470250 0.000000 15 H 4.594635 4.936645 6.007850 5.536875 0.000000 16 H 4.927235 3.706061 5.564390 6.008899 2.142600 17 O 4.730380 3.846764 5.397342 5.737623 2.887969 18 O 6.003636 6.279484 7.352157 6.847029 2.856850 19 S 4.773935 4.931379 5.965327 5.663968 2.537861 16 17 18 19 16 H 0.000000 17 O 2.178018 0.000000 18 O 3.733328 2.659857 0.000000 19 S 3.020936 1.521369 1.436973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836098 0.7040231 0.5985072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239247185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166231132130E-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=5.71D-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 0.017431391 0.007171858 -0.017846611 2 6 -0.003789005 0.001471999 -0.005705220 3 6 -0.001887332 -0.005608125 -0.005640401 4 6 0.030149174 -0.008648065 -0.024505854 5 1 0.000054329 0.000109992 0.000045403 6 1 0.000504173 0.000328302 -0.000948979 7 6 0.002267494 0.001762309 0.002966757 8 6 0.003970523 -0.000282219 0.003189731 9 1 0.001519501 -0.000601602 -0.001743178 10 6 -0.000382887 -0.003024545 0.000946883 11 6 -0.001955984 0.002809347 -0.000001599 12 1 0.000233750 -0.000083869 0.000091420 13 1 0.000095330 0.000151750 0.000055946 14 1 0.000124234 -0.000029192 -0.000015946 15 1 -0.001084553 -0.000853072 0.001050992 16 1 -0.001257820 0.000469026 0.001144422 17 8 -0.028383130 0.017229211 0.025490699 18 8 0.000262026 0.002379220 0.002476306 19 16 -0.017871213 -0.014752324 0.018949229 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149174 RMS 0.009470515 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457329 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61541 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661161 -1.012081 1.036512 2 6 0 -0.644996 -0.595111 0.640896 3 6 0 -0.936148 0.789743 0.508452 4 6 0 0.122379 1.728717 0.760568 5 1 0 -1.381593 -2.606628 0.259837 6 1 0 0.875800 -2.075037 1.080842 7 6 0 -1.604422 -1.546346 0.154383 8 6 0 -2.159509 1.196156 -0.114326 9 1 0 -0.009564 2.766538 0.457895 10 6 0 -3.058352 0.262718 -0.569753 11 6 0 -2.772498 -1.127135 -0.431379 12 1 0 -2.360919 2.261703 -0.223633 13 1 0 -3.991178 0.562374 -1.041846 14 1 0 -3.500766 -1.848310 -0.803227 15 1 0 1.157562 -0.502923 1.860238 16 1 0 0.778492 1.602020 1.621466 17 8 0 1.319867 1.230716 -0.450251 18 8 0 3.205606 -0.638655 -0.141478 19 16 0 1.902355 -0.187379 -0.550364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427033 0.000000 3 C 2.465120 1.421313 0.000000 4 C 2.806850 2.450176 1.437259 0.000000 5 H 2.705299 2.175771 3.434467 4.616046 0.000000 6 H 1.085315 2.167153 3.437696 3.890856 2.460175 7 C 2.489269 1.435982 2.455457 3.751712 1.088563 8 C 3.762568 2.464294 1.431655 2.501215 3.899527 9 H 3.881061 3.426069 2.183766 1.089079 5.549108 10 C 4.247350 2.832990 2.438039 3.746459 3.425330 11 C 3.736034 2.441124 2.816005 4.237563 2.145063 12 H 4.630183 3.442846 2.175451 2.723875 4.989335 13 H 5.333173 3.920246 3.433413 4.640086 4.306609 14 H 4.626613 3.436775 3.906032 5.326139 2.489186 15 H 1.088200 2.178189 2.807478 2.694642 3.665264 16 H 2.681318 2.795571 2.199678 1.089808 4.922673 17 O 2.770288 2.895675 2.490617 1.774279 4.746295 18 O 2.828658 3.929521 4.429092 3.990542 5.007630 19 S 2.176895 2.841539 3.183232 2.925454 4.158546 6 7 8 9 10 6 H 0.000000 7 C 2.699878 0.000000 8 C 4.619765 2.810986 0.000000 9 H 4.961127 4.608326 2.723198 0.000000 10 C 4.864886 2.431255 1.373549 4.076799 0.000000 11 C 4.061454 1.372318 2.423624 4.856470 1.425676 12 H 5.566446 3.900823 1.089911 2.499642 2.145263 13 H 5.928677 3.402097 2.148716 4.791744 1.087579 14 H 4.770267 2.145767 3.397399 5.922478 2.169488 15 H 1.777186 3.409872 4.217669 3.744079 4.925951 16 H 3.717861 4.212223 3.436503 1.825112 4.616984 17 O 3.670074 4.077882 3.495726 2.225054 4.485544 18 O 2.997541 4.903856 5.670249 4.721430 6.342954 19 S 2.697758 3.826350 4.313124 3.660280 4.981123 11 12 13 14 15 11 C 0.000000 12 H 3.420055 0.000000 13 H 2.170781 2.492977 0.000000 14 H 1.090293 4.304345 2.471606 0.000000 15 H 4.592005 4.936130 6.005536 5.532099 0.000000 16 H 4.926661 3.700740 5.560921 6.007991 2.152090 17 O 4.723057 3.829161 5.385523 5.730924 2.893131 18 O 6.005029 6.277342 7.351654 6.846648 2.867015 19 S 4.769859 4.927501 5.961327 5.658299 2.542693 16 17 18 19 16 H 0.000000 17 O 2.173239 0.000000 18 O 3.744259 2.673181 0.000000 19 S 3.030159 1.536329 1.438505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936001 0.7058865 0.5993011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2597133193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221088827367E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=8.90D-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 0.019695619 0.008222364 -0.020349643 2 6 -0.003810507 0.000960063 -0.006723027 3 6 -0.001769565 -0.005618935 -0.006757004 4 6 0.034698759 -0.010306064 -0.028533152 5 1 0.000045146 0.000109981 0.000043571 6 1 0.000622163 0.000378101 -0.001144287 7 6 0.002539868 0.001881474 0.003437494 8 6 0.004400810 -0.000210748 0.003783223 9 1 0.001647273 -0.000658906 -0.001860128 10 6 -0.000460641 -0.003451066 0.001181913 11 6 -0.002319112 0.003133441 0.000056980 12 1 0.000258893 -0.000087505 0.000102941 13 1 0.000119566 0.000180226 0.000051905 14 1 0.000145786 -0.000041539 -0.000023664 15 1 -0.001219100 -0.000974173 0.001101556 16 1 -0.001451972 0.000594366 0.001152070 17 8 -0.032686981 0.020854256 0.029588377 18 8 0.000334437 0.002835080 0.002933151 19 16 -0.020790442 -0.017800415 0.021957723 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698759 RMS 0.010972138 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003718015 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671816 -1.007640 1.025403 2 6 0 -0.646942 -0.594720 0.637160 3 6 0 -0.937001 0.786825 0.504675 4 6 0 0.141252 1.723041 0.744866 5 1 0 -1.381378 -2.605990 0.260108 6 1 0 0.880017 -2.072584 1.073192 7 6 0 -1.603051 -1.545365 0.156261 8 6 0 -2.157136 1.196073 -0.112234 9 1 0 0.000846 2.762343 0.446181 10 6 0 -3.058605 0.260849 -0.569075 11 6 0 -2.773774 -1.125449 -0.431322 12 1 0 -2.359296 2.261193 -0.222965 13 1 0 -3.990372 0.563559 -1.041520 14 1 0 -3.499842 -1.848615 -0.803388 15 1 0 1.150018 -0.508989 1.867373 16 1 0 0.769686 1.605904 1.629166 17 8 0 1.306521 1.239413 -0.438098 18 8 0 3.205732 -0.637451 -0.140259 19 16 0 1.898047 -0.191096 -0.545829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435395 0.000000 3 C 2.465676 1.417869 0.000000 4 C 2.795857 2.450483 1.448041 0.000000 5 H 2.712195 2.174113 3.430521 4.614531 0.000000 6 H 1.086157 2.169288 3.435257 3.880765 2.461611 7 C 2.493908 1.431480 2.450332 3.751203 1.088507 8 C 3.762119 2.459516 1.427161 2.508965 3.898220 9 H 3.872786 3.424322 2.187613 1.090448 5.546545 10 C 4.250584 2.828978 2.435321 3.755467 3.423360 11 C 3.742729 2.438594 2.811871 4.242015 2.146822 12 H 4.629399 3.439216 2.173969 2.734785 4.987900 13 H 5.336370 3.916389 3.429816 4.648214 4.306638 14 H 4.631894 3.433142 3.901887 5.330232 2.488480 15 H 1.089148 2.179413 2.809222 2.694362 3.659054 16 H 2.684161 2.798867 2.201852 1.091162 4.923560 17 O 2.755709 2.887255 2.475288 1.729494 4.743355 18 O 2.813634 3.930560 4.427949 3.968173 5.007695 19 S 2.153870 2.835373 3.177638 2.901059 4.151610 6 7 8 9 10 6 H 0.000000 7 C 2.698953 0.000000 8 C 4.616671 2.809730 0.000000 9 H 4.954050 4.605746 2.724320 0.000000 10 C 4.863609 2.430464 1.376951 4.080253 0.000000 11 C 4.063350 1.375564 2.423123 4.856281 1.421944 12 H 5.563703 3.899436 1.089775 2.503834 2.147138 13 H 5.928064 3.403167 2.150442 4.793509 1.087671 14 H 4.770207 2.147254 3.398628 5.922598 2.167816 15 H 1.774389 3.403141 4.214659 3.747265 4.923559 16 H 3.721903 4.210680 3.430265 1.824258 4.614894 17 O 3.665410 4.071101 3.479222 2.192271 4.475385 18 O 2.990154 4.902716 5.667710 4.708906 6.342928 19 S 2.682836 3.818987 4.307754 3.647775 4.977267 11 12 13 14 15 11 C 0.000000 12 H 3.418266 0.000000 13 H 2.169148 2.492469 0.000000 14 H 1.090218 4.304445 2.473036 0.000000 15 H 4.589136 4.935454 6.002968 5.527093 0.000000 16 H 4.925648 3.694634 5.556725 6.006653 2.161982 17 O 4.716082 3.811631 5.373823 5.724550 2.897688 18 O 6.006442 6.275230 7.351096 6.846267 2.876290 19 S 4.765715 4.923711 5.957238 5.652513 2.546399 16 17 18 19 16 H 0.000000 17 O 2.167046 0.000000 18 O 3.754707 2.686694 0.000000 19 S 3.038588 1.551730 1.440056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033985 0.7077574 0.6000662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994520170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= 0.000019 -0.000034 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282302308004E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-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 0.020878884 0.008872061 -0.022051281 2 6 -0.003271546 0.000271260 -0.007496369 3 6 -0.001203712 -0.005124303 -0.007656767 4 6 0.037218842 -0.011545425 -0.031134708 5 1 0.000025059 0.000098357 0.000046168 6 1 0.000745056 0.000414940 -0.001332082 7 6 0.002618501 0.001829331 0.003702246 8 6 0.004565084 -0.000113299 0.004160978 9 1 0.001683363 -0.000680043 -0.001878061 10 6 -0.000488838 -0.003584110 0.001437897 11 6 -0.002527888 0.003213948 0.000195165 12 1 0.000270354 -0.000083057 0.000116583 13 1 0.000138533 0.000202516 0.000053463 14 1 0.000156433 -0.000051681 -0.000023454 15 1 -0.001255584 -0.001035659 0.001022110 16 1 -0.001545691 0.000680445 0.001014559 17 8 -0.035063127 0.023344826 0.032200792 18 8 0.000262321 0.003363936 0.003277580 19 16 -0.023206044 -0.020074042 0.024345179 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218842 RMS 0.011936084 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15398 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682269 -1.003196 1.014199 2 6 0 -0.648398 -0.594714 0.633287 3 6 0 -0.937432 0.784399 0.500700 4 6 0 0.159899 1.717164 0.729058 5 1 0 -1.381314 -2.605481 0.260402 6 1 0 0.884738 -2.070086 1.064865 7 6 0 -1.601754 -1.544496 0.158125 8 6 0 -2.154861 1.196045 -0.110116 9 1 0 0.010678 2.758321 0.435232 10 6 0 -3.058845 0.259079 -0.568298 11 6 0 -2.775051 -1.123866 -0.431179 12 1 0 -2.357721 2.260750 -0.222236 13 1 0 -3.989522 0.564797 -1.041181 14 1 0 -3.498933 -1.848948 -0.803509 15 1 0 1.142895 -0.514963 1.873328 16 1 0 0.760992 1.609990 1.635263 17 8 0 1.293347 1.248363 -0.425889 18 8 0 3.205796 -0.636096 -0.138993 19 16 0 1.893553 -0.194974 -0.541137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443131 0.000000 3 C 2.466295 1.415300 0.000000 4 C 2.784697 2.450980 1.458196 0.000000 5 H 2.719174 2.172417 3.427254 4.613052 0.000000 6 H 1.087113 2.171056 3.433172 3.870584 2.463494 7 C 2.498526 1.427148 2.445902 3.750709 1.088459 8 C 3.761655 2.455381 1.422912 2.516723 3.897084 9 H 3.864614 3.422930 2.190791 1.092065 5.544239 10 C 4.253654 2.825425 2.432922 3.764235 3.421485 11 C 3.749232 2.436337 2.808330 4.246355 2.148481 12 H 4.628569 3.436187 2.172433 2.745698 4.986633 13 H 5.339366 3.912981 3.426496 4.656114 4.306685 14 H 4.637004 3.429727 3.898303 5.334133 2.487680 15 H 1.090252 2.180090 2.810731 2.694072 3.652866 16 H 2.687128 2.801974 2.203061 1.092706 4.924421 17 O 2.741677 2.879091 2.459717 1.684749 4.740984 18 O 2.798714 3.931023 4.426438 3.945736 5.007951 19 S 2.130611 2.828530 3.171604 2.876669 4.144607 6 7 8 9 10 6 H 0.000000 7 C 2.698345 0.000000 8 C 4.613821 2.808638 0.000000 9 H 4.947113 4.603364 2.725375 0.000000 10 C 4.862517 2.429751 1.380226 4.083535 0.000000 11 C 4.065407 1.378707 2.422747 4.856164 1.418406 12 H 5.561142 3.898212 1.089642 2.507819 2.148958 13 H 5.927601 3.404246 2.152054 4.795096 1.087769 14 H 4.770355 2.148655 3.399898 5.922734 2.166282 15 H 1.771628 3.396315 4.211507 3.750255 4.920904 16 H 3.726073 4.208954 3.423433 1.822555 4.612136 17 O 3.660794 4.064819 3.463031 2.160264 4.465483 18 O 2.982098 4.901633 5.665175 4.696869 6.342820 19 S 2.667020 3.811476 4.302367 3.635996 4.973243 11 12 13 14 15 11 C 0.000000 12 H 3.416642 0.000000 13 H 2.167632 2.491927 0.000000 14 H 1.090128 4.304632 2.474537 0.000000 15 H 4.586045 4.934600 6.000163 5.521914 0.000000 16 H 4.924200 3.687839 5.551862 6.004900 2.172084 17 O 4.709497 3.794298 5.362327 5.718556 2.901440 18 O 6.007813 6.273066 7.350421 6.845872 2.884383 19 S 4.761385 4.919919 5.952972 5.646536 2.548631 16 17 18 19 16 H 0.000000 17 O 2.159287 0.000000 18 O 3.764299 2.700177 0.000000 19 S 3.045867 1.567403 1.441627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131299 0.7096642 0.6008187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473344216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346724623790E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-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=3.89D-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=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021076912 0.009110709 -0.022982681 2 6 -0.002305378 -0.000424747 -0.008046425 3 6 -0.000298846 -0.004343577 -0.008319348 4 6 0.037533844 -0.012162982 -0.032053945 5 1 -0.000003066 0.000077832 0.000055719 6 1 0.000860332 0.000435439 -0.001495681 7 6 0.002526360 0.001629094 0.003761775 8 6 0.004502160 -0.000010456 0.004316225 9 1 0.001625370 -0.000660681 -0.001805419 10 6 -0.000466538 -0.003441198 0.001708035 11 6 -0.002577351 0.003078190 0.000409721 12 1 0.000269021 -0.000072608 0.000134516 13 1 0.000150301 0.000217347 0.000063301 14 1 0.000155040 -0.000057814 -0.000013554 15 1 -0.001200600 -0.001041938 0.000842910 16 1 -0.001535338 0.000718722 0.000778519 17 8 -0.035280688 0.024514699 0.033067935 18 8 0.000038188 0.003958107 0.003510557 19 16 -0.025069724 -0.021524138 0.026067841 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533844 RMS 0.012316230 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779363 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42326 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692607 -0.998727 1.002709 2 6 0 -0.649294 -0.595041 0.629189 3 6 0 -0.937355 0.782405 0.496455 4 6 0 0.178166 1.711159 0.713231 5 1 0 -1.381430 -2.605113 0.260777 6 1 0 0.890089 -2.067520 1.055669 7 6 0 -1.600538 -1.543756 0.159972 8 6 0 -2.152665 1.196065 -0.107974 9 1 0 0.019904 2.754510 0.424963 10 6 0 -3.059062 0.257440 -0.567385 11 6 0 -2.776315 -1.122395 -0.430913 12 1 0 -2.356182 2.260377 -0.221383 13 1 0 -3.988631 0.566102 -1.040758 14 1 0 -3.498064 -1.849300 -0.803538 15 1 0 1.136309 -0.520853 1.877993 16 1 0 0.752569 1.614182 1.639737 17 8 0 1.280496 1.257501 -0.413695 18 8 0 3.205750 -0.634511 -0.137659 19 16 0 1.888764 -0.199051 -0.536187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450234 0.000000 3 C 2.466881 1.413491 0.000000 4 C 2.773433 2.451594 1.467638 0.000000 5 H 2.726273 2.170746 3.424620 4.611643 0.000000 6 H 1.088174 2.172505 3.431376 3.860377 2.465899 7 C 2.503153 1.423056 2.442142 3.750247 1.088416 8 C 3.761157 2.451855 1.418953 2.524375 3.896118 9 H 3.856566 3.421846 2.193320 1.093950 5.542224 10 C 4.256545 2.822321 2.430841 3.772654 3.419724 11 C 3.755527 2.434366 2.805361 4.250535 2.150021 12 H 4.627664 3.433709 2.170890 2.756459 4.985540 13 H 5.342138 3.910006 3.423463 4.663672 4.306750 14 H 4.641953 3.426567 3.895265 5.337801 2.486797 15 H 1.091493 2.180228 2.811976 2.693805 3.646716 16 H 2.690111 2.804834 2.203358 1.094421 4.925234 17 O 2.728072 2.871169 2.443962 1.640395 4.739256 18 O 2.783699 3.930773 4.424372 3.923320 5.008417 19 S 2.106768 2.820753 3.164894 2.852383 4.137445 6 7 8 9 10 6 H 0.000000 7 C 2.698115 0.000000 8 C 4.611226 2.807714 0.000000 9 H 4.940342 4.601210 2.726321 0.000000 10 C 4.861639 2.429125 1.383341 4.086581 0.000000 11 C 4.067641 1.381717 2.422496 4.856105 1.415103 12 H 5.558762 3.897160 1.089514 2.511517 2.150701 13 H 5.927299 3.405325 2.153535 4.796439 1.087866 14 H 4.770761 2.149957 3.401200 5.922870 2.164912 15 H 1.768904 3.389433 4.208232 3.753086 4.918003 16 H 3.730279 4.207064 3.416094 1.820115 4.608760 17 O 3.656120 4.059124 3.447293 2.129195 4.455952 18 O 2.973186 4.900583 5.662552 4.685255 6.342563 19 S 2.650007 3.803695 4.296843 3.624909 4.968938 11 12 13 14 15 11 C 0.000000 12 H 3.415196 0.000000 13 H 2.166251 2.491352 0.000000 14 H 1.090029 4.304910 2.476105 0.000000 15 H 4.582742 4.933570 5.997131 5.516592 0.000000 16 H 4.922344 3.680444 5.546396 6.002765 2.182292 17 O 4.703394 3.777324 5.351163 5.713040 2.904336 18 O 6.009087 6.270764 7.349570 6.845453 2.891083 19 S 4.756744 4.916041 5.948431 5.640276 2.549119 16 17 18 19 16 H 0.000000 17 O 2.150003 0.000000 18 O 3.772778 2.713394 0.000000 19 S 3.051786 1.583205 1.443226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228969 0.7116332 0.6015720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062263464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411120113796E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-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=7.81D-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 0.020459860 0.008954229 -0.023207634 2 6 -0.001085541 -0.001003933 -0.008421669 3 6 0.000779280 -0.003488233 -0.008750033 4 6 0.035641380 -0.011977843 -0.031137867 5 1 -0.000035427 0.000051715 0.000073530 6 1 0.000954529 0.000436343 -0.001619935 7 6 0.002310410 0.001319870 0.003640243 8 6 0.004269936 0.000080982 0.004268672 9 1 0.001476719 -0.000598386 -0.001653190 10 6 -0.000399932 -0.003077486 0.001983908 11 6 -0.002484398 0.002778966 0.000689542 12 1 0.000256618 -0.000058530 0.000158177 13 1 0.000153813 0.000224103 0.000082847 14 1 0.000141669 -0.000058698 0.000007052 15 1 -0.001072693 -0.001005143 0.000602575 16 1 -0.001434619 0.000710222 0.000502677 17 8 -0.033267159 0.024328944 0.032041774 18 8 -0.000320903 0.004599555 0.003650978 19 16 -0.026343545 -0.022216677 0.027088353 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641380 RMS 0.012113246 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= -0.0010892258 Current lowest Hessian eigenvalue = 0.0002128463 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569735 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69253 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702973 -0.994205 0.990680 2 6 0 -0.649558 -0.595651 0.624722 3 6 0 -0.936693 0.780755 0.491829 4 6 0 0.195837 1.705168 0.697553 5 1 0 -1.381753 -2.604896 0.261309 6 1 0 0.896203 -2.064880 1.045375 7 6 0 -1.599395 -1.543158 0.161808 8 6 0 -2.150514 1.196127 -0.105796 9 1 0 0.028424 2.750998 0.415341 10 6 0 -3.059245 0.255954 -0.566281 11 6 0 -2.777562 -1.121039 -0.430472 12 1 0 -2.354668 2.260076 -0.220317 13 1 0 -3.987703 0.567490 -1.040160 14 1 0 -3.497268 -1.849655 -0.803403 15 1 0 1.130339 -0.526728 1.881289 16 1 0 0.744505 1.618425 1.642673 17 8 0 1.268198 1.266781 -0.401646 18 8 0 3.205540 -0.632586 -0.136214 19 16 0 1.883539 -0.203407 -0.530854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456747 0.000000 3 C 2.467355 1.412304 0.000000 4 C 2.762196 2.452298 1.476308 0.000000 5 H 2.733567 2.169157 3.422551 4.610396 0.000000 6 H 1.089345 2.173697 3.429805 3.850292 2.468899 7 C 2.507842 1.419242 2.438987 3.749866 1.088373 8 C 3.760612 2.448877 1.415292 2.531769 3.895323 9 H 3.848712 3.421047 2.195258 1.096099 5.540571 10 C 4.259262 2.819630 2.429041 3.780616 3.418091 11 C 3.761633 2.432667 2.802902 4.254525 2.151436 12 H 4.626665 3.431716 2.169377 2.766855 4.984625 13 H 5.344684 3.907422 3.420692 4.670756 4.306836 14 H 4.646779 3.423670 3.892715 5.341223 2.485841 15 H 1.092868 2.179850 2.812958 2.693675 3.640566 16 H 2.693075 2.807449 2.202852 1.096272 4.926010 17 O 2.714796 2.863543 2.428181 1.596991 4.738316 18 O 2.768303 3.929652 4.421545 3.901099 5.009120 19 S 2.081866 2.811724 3.157240 2.828423 4.129989 6 7 8 9 10 6 H 0.000000 7 C 2.698313 0.000000 8 C 4.608888 2.806961 0.000000 9 H 4.933829 4.599331 2.727083 0.000000 10 C 4.860995 2.428596 1.386278 4.089319 0.000000 11 C 4.070075 1.384579 2.422367 4.856092 1.412054 12 H 5.556562 3.896286 1.089395 2.514795 2.152354 13 H 5.927172 3.406403 2.154875 4.797444 1.087957 14 H 4.771466 2.151162 3.402528 5.922994 2.163719 15 H 1.766206 3.382483 4.204847 3.755890 4.914856 16 H 3.734502 4.205048 3.408316 1.817096 4.604815 17 O 3.651331 4.054174 3.432217 2.099383 4.446981 18 O 2.963216 4.899526 5.659720 4.674069 6.342080 19 S 2.631427 3.795463 4.291032 3.614588 4.964210 11 12 13 14 15 11 C 0.000000 12 H 3.413934 0.000000 13 H 2.165015 2.490741 0.000000 14 H 1.089925 4.305278 2.477736 0.000000 15 H 4.579207 4.932373 5.993875 5.511121 0.000000 16 H 4.920117 3.672509 5.540384 6.000292 2.192598 17 O 4.697946 3.760941 5.340525 5.708174 2.906454 18 O 6.010215 6.268212 7.348472 6.845000 2.896201 19 S 4.751631 4.911984 5.943498 5.633605 2.547602 16 17 18 19 16 H 0.000000 17 O 2.139427 0.000000 18 O 3.779971 2.726049 0.000000 19 S 3.056254 1.598997 1.444860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327864 0.7136943 0.6023379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779029931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472343333865E-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=8.95D-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=7.27D-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 0.019178351 0.008419180 -0.022767672 2 6 0.000231376 -0.001401987 -0.008668702 3 6 0.001862386 -0.002708085 -0.008953641 4 6 0.031627920 -0.010856260 -0.028312140 5 1 -0.000068048 0.000023179 0.000099941 6 1 0.001014350 0.000414420 -0.001691876 7 6 0.002021414 0.000942902 0.003365248 8 6 0.003918289 0.000147753 0.004042478 9 1 0.001245532 -0.000493221 -0.001432841 10 6 -0.000298331 -0.002556971 0.002255631 11 6 -0.002272514 0.002371030 0.001022240 12 1 0.000234793 -0.000042856 0.000188368 13 1 0.000148212 0.000222335 0.000112885 14 1 0.000116786 -0.000053578 0.000039487 15 1 -0.000893751 -0.000939418 0.000337127 16 1 -0.001265931 0.000661512 0.000242448 17 8 -0.029044525 0.022834200 0.029058968 18 8 -0.000784150 0.005265866 0.003726028 19 16 -0.026972160 -0.022250001 0.027336022 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627920 RMS 0.011355489 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596513 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96178 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713563 -0.989604 0.977776 2 6 0 -0.649083 -0.596508 0.619653 3 6 0 -0.935356 0.779346 0.486646 4 6 0 0.212561 1.699445 0.682328 5 1 0 -1.382325 -2.604852 0.262113 6 1 0 0.903245 -2.062179 1.033660 7 6 0 -1.598305 -1.542724 0.163645 8 6 0 -2.148362 1.196225 -0.103560 9 1 0 0.036040 2.747940 0.406396 10 6 0 -3.059381 0.254638 -0.564902 11 6 0 -2.778794 -1.119791 -0.429776 12 1 0 -2.353166 2.259849 -0.218901 13 1 0 -3.986749 0.568989 -1.039250 14 1 0 -3.496595 -1.849990 -0.802980 15 1 0 1.125059 -0.532737 1.883110 16 1 0 0.736831 1.622699 1.644243 17 8 0 1.256835 1.276168 -0.389979 18 8 0 3.205089 -0.630158 -0.134587 19 16 0 1.877680 -0.208184 -0.524974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462731 0.000000 3 C 2.467656 1.411601 0.000000 4 C 2.751232 2.453112 1.484112 0.000000 5 H 2.741158 2.167700 3.420964 4.609470 0.000000 6 H 1.090651 2.174699 3.428403 3.840611 2.472571 7 C 2.512665 1.415729 2.436357 3.749656 1.088329 8 C 3.760020 2.446378 1.411919 2.538662 3.894704 9 H 3.841190 3.420556 2.196682 1.098471 5.539401 10 C 4.261819 2.817296 2.427458 3.787962 3.416600 11 C 3.767587 2.431213 2.800860 4.258295 2.152729 12 H 4.625561 3.430139 2.167919 2.776548 4.983897 13 H 5.347013 3.905171 3.418130 4.677175 4.306953 14 H 4.651536 3.421026 3.890564 5.344386 2.484829 15 H 1.094388 2.178984 2.813713 2.693912 3.634318 16 H 2.696080 2.809880 2.201701 1.098194 4.926794 17 O 2.701781 2.856361 2.412676 1.555478 4.738429 18 O 2.752136 3.927424 4.417683 3.879384 5.010105 19 S 2.055247 2.800981 3.148295 2.805218 4.122032 6 7 8 9 10 6 H 0.000000 7 C 2.698984 0.000000 8 C 4.606818 2.806386 0.000000 9 H 4.927753 4.597804 2.727542 0.000000 10 C 4.860602 2.428175 1.389021 4.091651 0.000000 11 C 4.072733 1.387290 2.422353 4.856112 1.409271 12 H 5.554553 3.895602 1.089286 2.517446 2.153910 13 H 5.927230 3.407485 2.156064 4.797974 1.088042 14 H 4.772511 2.152273 3.403873 5.923095 2.162706 15 H 1.763508 3.375403 4.201363 3.758920 4.911442 16 H 3.738828 4.202967 3.400152 1.813708 4.600341 17 O 3.646414 4.050244 3.418156 2.071392 4.438901 18 O 2.951944 4.898400 5.656507 4.663376 6.341264 19 S 2.610778 3.786511 4.284736 3.605240 4.958868 11 12 13 14 15 11 C 0.000000 12 H 3.412858 0.000000 13 H 2.163930 2.490096 0.000000 14 H 1.089821 4.305736 2.479423 0.000000 15 H 4.575384 4.931028 5.990373 5.505444 0.000000 16 H 4.917563 3.664061 5.533864 5.997530 2.203107 17 O 4.693454 3.745531 5.330744 5.704255 2.907994 18 O 6.011135 6.265258 7.347034 6.844509 2.899503 19 S 4.745823 4.907640 5.938014 5.626334 2.543745 16 17 18 19 16 H 0.000000 17 O 2.128038 0.000000 18 O 3.785750 2.737700 0.000000 19 S 3.059277 1.614613 1.446541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428656 0.7158852 0.6031281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627718914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527502124751E-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=7.70D-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=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017323241 0.007505174 -0.021648979 2 6 0.001515634 -0.001600961 -0.008817122 3 6 0.002801943 -0.002084030 -0.008918896 4 6 0.025705596 -0.008754946 -0.023642463 5 1 -0.000096921 -0.000004936 0.000134273 6 1 0.001025885 0.000365717 -0.001698871 7 6 0.001706170 0.000536374 0.002957106 8 6 0.003479078 0.000179875 0.003655513 9 1 0.000946240 -0.000350534 -0.001157085 10 6 -0.000174181 -0.001942150 0.002510103 11 6 -0.001964867 0.001902362 0.001396312 12 1 0.000204576 -0.000027187 0.000225094 13 1 0.000132248 0.000211308 0.000153982 14 1 0.000080707 -0.000042223 0.000085597 15 1 -0.000685828 -0.000858448 0.000077456 16 1 -0.001054807 0.000582173 0.000042402 17 8 -0.022773421 0.020151661 0.024201517 18 8 -0.001311671 0.005930784 0.003766180 19 16 -0.026859620 -0.021700015 0.026677883 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859620 RMS 0.010111378 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960316 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23094 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724597 -0.984938 0.963571 2 6 0 -0.647683 -0.597595 0.613607 3 6 0 -0.933215 0.778061 0.480652 4 6 0 0.227715 1.694431 0.668104 5 1 0 -1.383203 -2.605019 0.263366 6 1 0 0.911389 -2.059497 1.020093 7 6 0 -1.597235 -1.542490 0.165488 8 6 0 -2.146154 1.196349 -0.101243 9 1 0 0.042389 2.745590 0.398272 10 6 0 -3.059454 0.253524 -0.563113 11 6 0 -2.780010 -1.118652 -0.428688 12 1 0 -2.351672 2.259704 -0.216909 13 1 0 -3.985806 0.570625 -1.037795 14 1 0 -3.496139 -1.850267 -0.802037 15 1 0 1.120568 -0.539139 1.883277 16 1 0 0.729529 1.627024 1.644722 17 8 0 1.247087 1.285605 -0.379113 18 8 0 3.204283 -0.626961 -0.132647 19 16 0 1.870907 -0.213606 -0.518348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468217 0.000000 3 C 2.467734 1.411252 0.000000 4 C 2.741024 2.454114 1.490849 0.000000 5 H 2.749139 2.166428 3.419785 4.609137 0.000000 6 H 1.092137 2.175568 3.427141 3.831877 2.476971 7 C 2.517678 1.412546 2.434175 3.749763 1.088282 8 C 3.759395 2.444312 1.408825 2.544648 3.894282 9 H 3.834294 3.420447 2.197672 1.100949 5.538911 10 C 4.264222 2.815264 2.426000 3.794415 3.415282 11 C 3.773398 2.429958 2.799119 4.261783 2.153903 12 H 4.624355 3.428920 2.166536 2.784963 4.983385 13 H 5.349124 3.903195 3.415703 4.682605 4.307119 14 H 4.656262 3.418616 3.888699 5.347269 2.483795 15 H 1.096079 2.177657 2.814319 2.694933 3.627787 16 H 2.699322 2.812266 2.200116 1.100065 4.927674 17 O 2.689082 2.849928 2.398022 1.517537 4.740059 18 O 2.734719 3.923697 4.412381 3.858759 5.011444 19 S 2.026096 2.787842 3.137595 2.783586 4.113291 6 7 8 9 10 6 H 0.000000 7 C 2.700156 0.000000 8 C 4.605051 2.806011 0.000000 9 H 4.922467 4.596759 2.727524 0.000000 10 C 4.860473 2.427882 1.391531 4.093420 0.000000 11 C 4.075608 1.389835 2.422441 4.856147 1.406778 12 H 5.552768 3.895136 1.089192 2.519140 2.155358 13 H 5.927475 3.408580 2.157077 4.797825 1.088120 14 H 4.773913 2.153293 3.405208 5.923161 2.161878 15 H 1.760776 3.368080 4.197822 3.762599 4.907720 16 H 3.743484 4.200926 3.391670 1.810245 4.595370 17 O 3.641453 4.047824 3.405768 2.046259 4.432306 18 O 2.939104 4.897107 5.652665 4.653337 6.339949 19 S 2.587429 3.776450 4.277701 3.597292 4.952643 11 12 13 14 15 11 C 0.000000 12 H 3.411980 0.000000 13 H 2.163010 2.489424 0.000000 14 H 1.089721 4.306279 2.481143 0.000000 15 H 4.571162 4.929579 5.986592 5.499450 0.000000 16 H 4.914735 3.655099 5.526867 5.994535 2.214064 17 O 4.690460 3.731788 5.322426 5.701820 2.909314 18 O 6.011752 6.261675 7.345126 6.843992 2.900609 19 S 4.739006 4.902887 5.931772 5.618214 2.537081 16 17 18 19 16 H 0.000000 17 O 2.116681 0.000000 18 O 3.789973 2.747594 0.000000 19 S 3.060969 1.629777 1.448282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531395 0.7182529 0.6039526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582896435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= 0.000047 -0.000007 -0.000163 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574302412776E-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=3.10D-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 0.014919962 0.006185286 -0.019763106 2 6 0.002642897 -0.001612113 -0.008867566 3 6 0.003473801 -0.001634432 -0.008613423 4 6 0.018408169 -0.005822576 -0.017531164 5 1 -0.000117607 -0.000029854 0.000173872 6 1 0.000972981 0.000284904 -0.001626070 7 6 0.001409158 0.000137226 0.002426519 8 6 0.002969656 0.000171810 0.003120141 9 1 0.000606129 -0.000185367 -0.000845880 10 6 -0.000047047 -0.001299092 0.002727186 11 6 -0.001587316 0.001415915 0.001797544 12 1 0.000166355 -0.000012881 0.000266519 13 1 0.000103878 0.000189679 0.000206360 14 1 0.000033588 -0.000025231 0.000148090 15 1 -0.000472278 -0.000774885 -0.000146697 16 1 -0.000827865 0.000484402 -0.000069390 17 8 -0.014955190 0.016549988 0.017898238 18 8 -0.001850181 0.006558225 0.003803561 19 16 -0.025849093 -0.020581004 0.024895264 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849093 RMS 0.008531886 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689924 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49989 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736128 -0.980411 0.947760 2 6 0 -0.645078 -0.598899 0.606050 3 6 0 -0.930098 0.776783 0.473542 4 6 0 0.240235 1.690857 0.655819 5 1 0 -1.384448 -2.605455 0.265339 6 1 0 0.920635 -2.057104 1.004311 7 6 0 -1.596128 -1.542524 0.167288 8 6 0 -2.143854 1.196480 -0.098860 9 1 0 0.046862 2.744349 0.391311 10 6 0 -3.059447 0.252663 -0.560711 11 6 0 -2.781193 -1.117634 -0.426977 12 1 0 -2.350230 2.259652 -0.213992 13 1 0 -3.984988 0.572391 -1.035381 14 1 0 -3.496104 -1.850418 -0.800118 15 1 0 1.117028 -0.546332 1.881561 16 1 0 0.722578 1.631434 1.644515 17 8 0 1.240117 1.294946 -0.369757 18 8 0 3.202947 -0.622579 -0.130183 19 16 0 1.862916 -0.219939 -0.510837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473108 0.000000 3 C 2.467574 1.411133 0.000000 4 C 2.732546 2.455451 1.496140 0.000000 5 H 2.757409 2.165414 3.418965 4.609812 0.000000 6 H 1.093851 2.176335 3.426054 3.825128 2.481970 7 C 2.522800 1.409764 2.432400 3.750419 1.088231 8 C 3.758798 2.442665 1.406056 2.549085 3.894105 9 H 3.828650 3.420849 2.198302 1.103270 5.539397 10 C 4.266420 2.813479 2.424563 3.799506 3.414209 11 C 3.778925 2.428830 2.797553 4.264868 2.154951 12 H 4.623125 3.428021 2.165266 2.791167 4.983148 13 H 5.350979 3.901438 3.413353 4.686538 4.307365 14 H 4.660876 3.416424 3.887001 5.349823 2.482815 15 H 1.097951 2.175939 2.814938 2.697447 3.620710 16 H 2.703217 2.814832 2.198396 1.101683 4.928784 17 O 2.677145 2.844787 2.385263 1.486040 4.743925 18 O 2.715733 3.917895 4.405084 3.840240 5.013225 19 S 1.993859 2.771476 3.124642 2.765017 4.103474 6 7 8 9 10 6 H 0.000000 7 C 2.701758 0.000000 8 C 4.603683 2.805883 0.000000 9 H 4.918658 4.596399 2.726794 0.000000 10 C 4.860594 2.427753 1.393702 4.094386 0.000000 11 C 4.078569 1.392143 2.422599 4.856172 1.404644 12 H 5.551325 3.894944 1.089120 2.519400 2.156666 13 H 5.927878 3.409682 2.157854 4.796736 1.088193 14 H 4.775591 2.154201 3.406454 5.923175 2.161235 15 H 1.758002 3.360408 4.194379 3.767582 4.903675 16 H 3.748920 4.199119 3.383043 1.807123 4.589961 17 O 3.636808 4.047708 3.396225 2.025796 4.428212 18 O 2.924703 4.895499 5.647853 4.644247 6.337900 19 S 2.561004 3.764846 4.269681 3.591508 4.945249 11 12 13 14 15 11 C 0.000000 12 H 3.411328 0.000000 13 H 2.162282 2.488768 0.000000 14 H 1.089635 4.306884 2.482814 0.000000 15 H 4.566384 4.928161 5.982530 5.492998 0.000000 16 H 4.911707 3.645663 5.519474 5.991394 2.225858 17 O 4.689857 3.720956 5.316659 5.701782 2.910994 18 O 6.011913 6.257160 7.342598 6.843514 2.898964 19 S 4.730817 4.897661 5.924602 5.609031 2.527143 16 17 18 19 16 H 0.000000 17 O 2.106742 0.000000 18 O 3.792408 2.754451 0.000000 19 S 3.061616 1.643977 1.450069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633997 0.7208333 0.6048096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544594717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611717426254E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 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 0.011975703 0.004427661 -0.016975840 2 6 0.003451983 -0.001466777 -0.008771323 3 6 0.003787435 -0.001319201 -0.008002850 4 6 0.010948117 -0.002585242 -0.011062158 5 1 -0.000124738 -0.000048352 0.000211161 6 1 0.000839040 0.000167284 -0.001457895 7 6 0.001175857 -0.000210991 0.001784014 8 6 0.002412968 0.000127172 0.002461802 9 1 0.000278352 -0.000028881 -0.000539353 10 6 0.000049153 -0.000713829 0.002876146 11 6 -0.001183839 0.000957648 0.002196247 12 1 0.000121073 -0.000001592 0.000305990 13 1 0.000060971 0.000156095 0.000268383 14 1 -0.000023390 -0.000005172 0.000228724 15 1 -0.000283252 -0.000700462 -0.000300066 16 1 -0.000613860 0.000384841 -0.000092077 17 8 -0.006810165 0.012596530 0.011281472 18 8 -0.002319017 0.007090194 0.003867787 19 16 -0.023742390 -0.018826927 0.021719836 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742390 RMS 0.006884088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424858 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76839 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747585 -0.976704 0.930835 2 6 0 -0.641065 -0.600371 0.596496 3 6 0 -0.925914 0.775448 0.465159 4 6 0 0.248935 1.689563 0.646525 5 1 0 -1.386038 -2.606213 0.268288 6 1 0 0.930269 -2.055695 0.986705 7 6 0 -1.594904 -1.542906 0.168859 8 6 0 -2.141493 1.196591 -0.096540 9 1 0 0.048827 2.744623 0.385929 10 6 0 -3.059373 0.252113 -0.557485 11 6 0 -2.782306 -1.116784 -0.424346 12 1 0 -2.348984 2.259705 -0.209784 13 1 0 -3.984584 0.574164 -1.031393 14 1 0 -3.496849 -1.850358 -0.796459 15 1 0 1.114537 -0.554791 1.878009 16 1 0 0.716007 1.635957 1.644112 17 8 0 1.237355 1.303907 -0.362665 18 8 0 3.200899 -0.616519 -0.126914 19 16 0 1.853666 -0.227281 -0.502724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477077 0.000000 3 C 2.467284 1.411123 0.000000 4 C 2.727354 2.457315 1.499589 0.000000 5 H 2.765251 2.164742 3.418494 4.611928 0.000000 6 H 1.095772 2.176998 3.425317 3.821897 2.486859 7 C 2.527538 1.407500 2.431072 3.751901 1.088178 8 C 3.758388 2.441445 1.403745 2.551336 3.894243 9 H 3.825370 3.421882 2.198646 1.105037 5.541130 10 C 4.268257 2.811871 2.423083 3.802737 3.413499 11 C 3.783685 2.427698 2.796062 4.267409 2.155854 12 H 4.622131 3.427406 2.164185 2.794193 4.983269 13 H 5.352472 3.899830 3.411106 4.688519 4.307715 14 H 4.664980 3.414425 3.885389 5.352022 2.482041 15 H 1.099911 2.174050 2.815869 2.702395 3.612811 16 H 2.708461 2.817855 2.196886 1.102818 4.930262 17 O 2.667246 2.841606 2.375772 1.464298 4.750718 18 O 2.695795 3.909510 4.395305 3.824959 5.015481 19 S 1.959627 2.751574 3.109393 2.751404 4.092609 6 7 8 9 10 6 H 0.000000 7 C 2.703391 0.000000 8 C 4.602881 2.806072 0.000000 9 H 4.917411 4.596942 2.725195 0.000000 10 C 4.860838 2.427826 1.395354 4.094331 0.000000 11 C 4.081156 1.394057 2.422768 4.856164 1.402987 12 H 5.550474 3.895107 1.089077 2.517840 2.157771 13 H 5.928293 3.410742 2.158321 4.794591 1.088265 14 H 4.777155 2.154939 3.407459 5.923151 2.160759 15 H 1.755303 3.352408 4.191410 3.774675 4.899414 16 H 3.755847 4.197839 3.374643 1.804797 4.584272 17 O 3.633460 4.050748 3.391011 2.012127 4.427878 18 O 2.909834 4.893404 5.641759 4.636361 6.334897 19 S 2.532619 3.751603 4.260715 3.588782 4.936676 11 12 13 14 15 11 C 0.000000 12 H 3.410937 0.000000 13 H 2.161778 2.488228 0.000000 14 H 1.089573 4.307482 2.484228 0.000000 15 H 4.560928 4.927093 5.978310 5.485996 0.000000 16 H 4.908595 3.635954 5.511922 5.988233 2.238953 17 O 4.692678 3.714667 5.314919 5.705283 2.913840 18 O 6.011445 6.251458 7.339412 6.843279 2.894207 19 S 4.721186 4.892155 5.916668 5.598988 2.514252 16 17 18 19 16 H 0.000000 17 O 2.099813 0.000000 18 O 3.792739 2.756650 0.000000 19 S 3.061834 1.656500 1.451818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729913 0.7235878 0.6056640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290654704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640572078418E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=5.61D-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= 17 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 0.008640625 0.002311012 -0.013312986 2 6 0.003738780 -0.001222113 -0.008410027 3 6 0.003729114 -0.001054126 -0.007126272 4 6 0.005197573 0.000014365 -0.005982904 5 1 -0.000113563 -0.000056973 0.000229788 6 1 0.000623649 0.000020452 -0.001196014 7 6 0.001035311 -0.000457368 0.001068610 8 6 0.001874196 0.000066277 0.001757589 9 1 0.000041457 0.000077560 -0.000304811 10 6 0.000067233 -0.000293896 0.002926412 11 6 -0.000840776 0.000578048 0.002527629 12 1 0.000073856 0.000004280 0.000328234 13 1 0.000005381 0.000112590 0.000333279 14 1 -0.000084814 0.000012146 0.000321420 15 1 -0.000156524 -0.000642708 -0.000345611 16 1 -0.000442282 0.000303822 -0.000063835 17 8 -0.000297213 0.009149739 0.006167284 18 8 -0.002607592 0.007446617 0.003963534 19 16 -0.020484410 -0.016369722 0.017118682 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484410 RMS 0.005430226 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157996 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03648 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757617 -0.975004 0.914527 2 6 0 -0.635882 -0.601906 0.584929 3 6 0 -0.920777 0.774110 0.455650 4 6 0 0.253904 1.690698 0.640135 5 1 0 -1.387757 -2.607273 0.272113 6 1 0 0.938586 -2.056347 0.968908 7 6 0 -1.593483 -1.543673 0.169857 8 6 0 -2.139139 1.196657 -0.094507 9 1 0 0.048478 2.746378 0.381887 10 6 0 -3.059334 0.251840 -0.553302 11 6 0 -2.783374 -1.116154 -0.420564 12 1 0 -2.348120 2.259833 -0.204247 13 1 0 -3.985043 0.575695 -1.025168 14 1 0 -3.498835 -1.850060 -0.790172 15 1 0 1.112680 -0.564959 1.873492 16 1 0 0.709767 1.640690 1.643784 17 8 0 1.239316 1.312336 -0.357655 18 8 0 3.198084 -0.608406 -0.122576 19 16 0 1.843667 -0.235305 -0.494946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479756 0.000000 3 C 2.467179 1.411134 0.000000 4 C 2.726717 2.459838 1.501348 0.000000 5 H 2.771214 2.164409 3.418407 4.615522 0.000000 6 H 1.097730 2.177565 3.425223 3.823248 2.490164 7 C 2.530927 1.405777 2.430294 3.754352 1.088129 8 C 3.758384 2.440541 1.402007 2.551554 3.894723 9 H 3.825606 3.423533 2.198804 1.106052 5.544042 10 C 4.269518 2.810262 2.421606 3.804228 3.413211 11 C 3.786953 2.426353 2.794659 4.269492 2.156614 12 H 4.621842 3.426968 2.163365 2.794177 4.983767 13 H 5.353494 3.898208 3.409092 4.688830 4.308145 14 H 4.667880 3.412519 3.883905 5.354045 2.481627 15 H 1.101735 2.172379 2.817504 2.710471 3.603838 16 H 2.715871 2.821557 2.195745 1.103459 4.932167 17 O 2.661279 2.840627 2.370054 1.452508 4.760405 18 O 2.676911 3.898705 4.383002 3.812585 5.018085 19 S 1.926985 2.729229 3.092686 2.743218 4.081263 6 7 8 9 10 6 H 0.000000 7 C 2.704199 0.000000 8 C 4.602747 2.806606 0.000000 9 H 4.919660 4.598427 2.722912 0.000000 10 C 4.860886 2.428074 1.396399 4.093383 0.000000 11 C 4.082595 1.395425 2.422901 4.856178 1.401850 12 H 5.550508 3.895650 1.089064 2.514749 2.158634 13 H 5.928415 3.411651 2.158491 4.791759 1.088336 14 H 4.777826 2.155434 3.408109 5.923207 2.160383 15 H 1.752946 3.344185 4.189348 3.784489 4.895119 16 H 3.765089 4.197331 3.366761 1.803395 4.578451 17 O 3.632937 4.057069 3.390662 2.005366 4.431853 18 O 2.897102 4.890742 5.634269 4.629155 6.330942 19 S 2.505640 3.737351 4.251307 3.589147 4.927487 11 12 13 14 15 11 C 0.000000 12 H 3.410796 0.000000 13 H 2.161459 2.487920 0.000000 14 H 1.089546 4.307978 2.485137 0.000000 15 H 4.554750 4.926823 5.974119 5.478381 0.000000 16 H 4.905482 3.626187 5.504430 5.985132 2.253883 17 O 4.699315 3.713622 5.318095 5.712959 2.918611 18 O 6.010361 6.244505 7.335807 6.843691 2.887054 19 S 4.710726 4.886850 5.908698 5.588999 2.500502 16 17 18 19 16 H 0.000000 17 O 2.096186 0.000000 18 O 3.790802 2.753413 0.000000 19 S 3.062556 1.667118 1.453378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810579 0.7263795 0.6064496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588015126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662798402436E-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=1.68D-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 0.005350050 0.000173170 -0.009268828 2 6 0.003410349 -0.000960981 -0.007643377 3 6 0.003402716 -0.000780803 -0.006150312 4 6 0.002197971 0.001308439 -0.003284196 5 1 -0.000085622 -0.000055147 0.000210212 6 1 0.000367394 -0.000122177 -0.000885298 7 6 0.000944371 -0.000577490 0.000362299 8 6 0.001445947 0.000016948 0.001120708 9 1 -0.000059425 0.000117714 -0.000192193 10 6 -0.000019949 -0.000093015 0.002885268 11 6 -0.000665242 0.000300884 0.002707437 12 1 0.000035986 0.000003192 0.000314784 13 1 -0.000052385 0.000068648 0.000389865 14 1 -0.000140377 0.000021086 0.000405443 15 1 -0.000112260 -0.000597486 -0.000285125 16 1 -0.000327856 0.000250942 -0.000039844 17 8 0.003395197 0.006703431 0.003569531 18 8 -0.002638034 0.007572668 0.004033847 19 16 -0.016448830 -0.013350024 0.011749778 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448830 RMS 0.004214676 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465156 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30469 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764892 -0.976385 0.900755 2 6 0 -0.630253 -0.603449 0.571889 3 6 0 -0.914896 0.772882 0.445169 4 6 0 0.256810 1.693429 0.635153 5 1 0 -1.389269 -2.608563 0.276096 6 1 0 0.943802 -2.059940 0.952760 7 6 0 -1.591871 -1.544793 0.169916 8 6 0 -2.136766 1.196673 -0.092956 9 1 0 0.047075 2.749018 0.377894 10 6 0 -3.059537 0.251698 -0.548042 11 6 0 -2.784635 -1.115770 -0.415549 12 1 0 -2.347646 2.259960 -0.197909 13 1 0 -3.986821 0.576819 -1.016095 14 1 0 -3.502504 -1.849605 -0.780612 15 1 0 1.110432 -0.577182 1.869401 16 1 0 0.703597 1.645834 1.643397 17 8 0 1.245301 1.320361 -0.353433 18 8 0 3.194617 -0.597954 -0.116967 19 16 0 1.833668 -0.243452 -0.488595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481102 0.000000 3 C 2.467626 1.411158 0.000000 4 C 2.730677 2.463033 1.502131 0.000000 5 H 2.773917 2.164274 3.418740 4.620134 0.000000 6 H 1.099457 2.178090 3.425972 3.828917 2.490398 7 C 2.532103 1.404429 2.430160 3.757679 1.088084 8 C 3.758890 2.439680 1.400765 2.550709 3.895481 9 H 3.829787 3.425703 2.198870 1.106544 5.547713 10 C 4.270065 2.808370 2.420245 3.804825 3.413223 11 C 3.788301 2.424638 2.793522 4.271530 2.157278 12 H 4.622649 3.426535 2.162805 2.792515 4.984545 13 H 5.354021 3.896316 3.407413 4.688480 4.308561 14 H 4.669066 3.410570 3.882743 5.356297 2.481614 15 H 1.103194 2.171224 2.820117 2.721712 3.593555 16 H 2.726042 2.826050 2.194838 1.103829 4.934520 17 O 2.660605 2.841649 2.367267 1.446927 4.772181 18 O 2.661303 3.886410 4.368442 3.800899 5.020862 19 S 1.899939 2.706499 3.075623 2.738758 4.070114 6 7 8 9 10 6 H 0.000000 7 C 2.703305 0.000000 8 C 4.603145 2.807427 0.000000 9 H 4.925511 4.600675 2.720411 0.000000 10 C 4.860329 2.428351 1.396992 4.092066 0.000000 11 C 4.082275 1.396251 2.423055 4.856411 1.401105 12 H 5.551505 3.896491 1.089066 2.511059 2.159282 13 H 5.927895 3.412279 2.158497 4.788943 1.088409 14 H 4.776867 2.155674 3.408507 5.923595 2.160043 15 H 1.751162 3.335710 4.188281 3.797226 4.890779 16 H 3.777226 4.197668 3.359215 1.802646 4.572438 17 O 3.636409 4.066024 3.394337 2.002910 4.439769 18 O 2.889271 4.887666 5.625380 4.621053 6.326308 19 S 2.483746 3.723097 4.242032 3.591322 4.918553 11 12 13 14 15 11 C 0.000000 12 H 3.410848 0.000000 13 H 2.161196 2.487828 0.000000 14 H 1.089550 4.308337 2.485468 0.000000 15 H 4.547815 4.927621 5.969908 5.469992 0.000000 16 H 4.902395 3.616302 5.496882 5.982072 2.271210 17 O 4.709457 3.717029 5.326076 5.724755 2.925723 18 O 6.009055 6.236257 7.332229 6.845325 2.879222 19 S 4.700532 4.882106 5.901627 5.580299 2.488894 16 17 18 19 16 H 0.000000 17 O 2.094447 0.000000 18 O 3.786641 2.745119 0.000000 19 S 3.064613 1.676292 1.454634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872498 0.7290485 0.6071010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8357007301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680066881896E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=8.81D-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=6.87D-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 0.002640976 -0.001488908 -0.005681241 2 6 0.002637053 -0.000758284 -0.006450789 3 6 0.002947438 -0.000532414 -0.005231021 4 6 0.001183315 0.001511764 -0.002293034 5 1 -0.000051636 -0.000047803 0.000147158 6 1 0.000137584 -0.000218723 -0.000597335 7 6 0.000791543 -0.000597374 -0.000243394 8 6 0.001156217 -0.000016061 0.000600781 9 1 -0.000057922 0.000108653 -0.000178223 10 6 -0.000194960 -0.000045274 0.002799431 11 6 -0.000702495 0.000107545 0.002693392 12 1 0.000017990 -0.000002584 0.000259288 13 1 -0.000099381 0.000036705 0.000429635 14 1 -0.000181318 0.000023238 0.000454272 15 1 -0.000123696 -0.000548529 -0.000180642 16 1 -0.000257984 0.000214146 -0.000038508 17 8 0.004903532 0.004974645 0.002728148 18 8 -0.002424258 0.007464816 0.003981957 19 16 -0.012321997 -0.010185557 0.006800125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321997 RMS 0.003220651 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492703 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57294 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768797 -0.981054 0.890493 2 6 0 -0.625111 -0.605043 0.558488 3 6 0 -0.908559 0.771802 0.433929 4 6 0 0.259253 1.696620 0.630206 5 1 0 -1.390339 -2.610014 0.278960 6 1 0 0.945095 -2.066476 0.939317 7 6 0 -1.590331 -1.546192 0.168790 8 6 0 -2.134312 1.196623 -0.092078 9 1 0 0.046035 2.751719 0.372544 10 6 0 -3.060273 0.251560 -0.541599 11 6 0 -2.786535 -1.115645 -0.409441 12 1 0 -2.347243 2.260000 -0.191914 13 1 0 -3.990230 0.577630 -1.003835 14 1 0 -3.508149 -1.849086 -0.767908 15 1 0 1.106987 -0.591216 1.866618 16 1 0 0.697308 1.651347 1.642696 17 8 0 1.254411 1.327833 -0.348890 18 8 0 3.190804 -0.585112 -0.110104 19 16 0 1.824425 -0.251116 -0.484326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481415 0.000000 3 C 2.468700 1.411227 0.000000 4 C 2.738124 2.466759 1.502531 0.000000 5 H 2.772968 2.164167 3.419475 4.625108 0.000000 6 H 1.100729 2.178615 3.427430 3.837554 2.487119 7 C 2.530952 1.403309 2.430681 3.761608 1.088049 8 C 3.759756 2.438632 1.399866 2.549675 3.896364 9 H 3.837219 3.428245 2.198884 1.106836 5.551586 10 C 4.269895 2.806060 2.419128 3.805335 3.413298 11 C 3.787919 2.422675 2.792942 4.273936 2.157868 12 H 4.624472 3.425976 2.162458 2.790538 4.985421 13 H 5.354093 3.894046 3.406106 4.688319 4.308836 14 H 4.668623 3.408647 3.882181 5.359111 2.481948 15 H 1.104158 2.170613 2.823623 2.735245 3.582295 16 H 2.738696 2.831183 2.193975 1.104118 4.937331 17 O 2.665117 2.844635 2.366519 1.443944 4.784928 18 O 2.650299 3.874096 4.352237 3.787922 5.023790 19 S 1.880768 2.685694 3.059208 2.735987 4.059767 6 7 8 9 10 6 H 0.000000 7 C 2.700517 0.000000 8 C 4.603731 2.808381 0.000000 9 H 4.934019 4.603396 2.718108 0.000000 10 C 4.858949 2.428435 1.397361 4.090917 0.000000 11 C 4.080232 1.396648 2.423365 4.857104 1.400589 12 H 5.553159 3.897451 1.089072 2.507625 2.159750 13 H 5.926599 3.412504 2.158445 4.786703 1.088486 14 H 4.774229 2.155731 3.408888 5.924548 2.159751 15 H 1.749996 3.327180 4.187945 3.812229 4.886291 16 H 3.791879 4.198803 3.351759 1.802293 4.566176 17 O 3.643691 4.076833 3.400972 2.002022 4.451067 18 O 2.887721 4.884742 5.615315 4.610527 6.321564 19 S 2.468909 3.710032 4.233368 3.593594 4.910828 11 12 13 14 15 11 C 0.000000 12 H 3.411052 0.000000 13 H 2.160872 2.487768 0.000000 14 H 1.089569 4.308603 2.485359 0.000000 15 H 4.540373 4.929371 5.965511 5.460994 0.000000 16 H 4.899456 3.606320 5.489080 5.979123 2.290648 17 O 4.722657 3.723639 5.338353 5.740241 2.934784 18 O 6.008298 6.226662 7.329254 6.848818 2.872239 19 S 4.691904 4.877912 5.896348 5.574071 2.481395 16 17 18 19 16 H 0.000000 17 O 2.093189 0.000000 18 O 3.780420 2.732397 0.000000 19 S 3.068221 1.684143 1.455537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918943 0.7313930 0.6075471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608301213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000212 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693704644175E-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=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-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=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867038 -0.002328842 -0.003234447 2 6 0.001749645 -0.000647957 -0.005048756 3 6 0.002451846 -0.000381453 -0.004409636 4 6 0.000967313 0.001189175 -0.001981778 5 1 -0.000026769 -0.000042074 0.000059853 6 1 -0.000013842 -0.000250140 -0.000388738 7 6 0.000512847 -0.000561018 -0.000665866 8 6 0.000962145 -0.000049937 0.000185103 9 1 -0.000017633 0.000074793 -0.000199566 10 6 -0.000419505 -0.000039277 0.002698736 11 6 -0.000897753 -0.000014041 0.002516692 12 1 0.000021528 -0.000007973 0.000174091 13 1 -0.000129079 0.000022827 0.000449097 14 1 -0.000203988 0.000025144 0.000454553 15 1 -0.000140330 -0.000481076 -0.000098191 16 1 -0.000211977 0.000177408 -0.000048345 17 8 0.005300969 0.003583135 0.002499161 18 8 -0.002035058 0.007134362 0.003757924 19 16 -0.008737396 -0.007403055 0.003280111 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737396 RMS 0.002490082 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271359 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84123 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769800 -0.988026 0.883190 2 6 0 -0.621167 -0.606808 0.545935 3 6 0 -0.902189 0.770742 0.422360 4 6 0 0.261926 1.699365 0.624752 5 1 0 -1.391107 -2.611597 0.279555 6 1 0 0.943125 -2.074884 0.928360 7 6 0 -1.589346 -1.547767 0.166535 8 6 0 -2.131784 1.196465 -0.092047 9 1 0 0.046117 2.753765 0.365304 10 6 0 -3.061840 0.251440 -0.534012 11 6 0 -2.789516 -1.115724 -0.402586 12 1 0 -2.346366 2.259906 -0.187626 13 1 0 -3.995326 0.578459 -0.988592 14 1 0 -3.515738 -1.848474 -0.753116 15 1 0 1.102439 -0.606010 1.864903 16 1 0 0.690938 1.656790 1.641535 17 8 0 1.265789 1.334286 -0.343716 18 8 0 3.187114 -0.570293 -0.102317 19 16 0 1.816515 -0.257883 -0.481991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481167 0.000000 3 C 2.470056 1.411343 0.000000 4 C 2.747143 2.470728 1.502820 0.000000 5 H 2.769454 2.164012 3.420476 4.629911 0.000000 6 H 1.101518 2.179106 3.429112 3.847228 2.481460 7 C 2.528334 1.402398 2.431690 3.765771 1.088029 8 C 3.760621 2.437371 1.399198 2.548834 3.897181 9 H 3.846157 3.430940 2.198845 1.107089 5.555185 10 C 4.269215 2.803526 2.418349 3.806132 3.413242 11 C 3.786589 2.420832 2.793080 4.276850 2.158356 12 H 4.626684 3.425270 2.162253 2.788791 4.986213 13 H 5.353864 3.891603 3.405180 4.688656 4.308899 14 H 4.667301 3.407024 3.882354 5.362502 2.482503 15 H 1.104693 2.170367 2.827528 2.749399 3.571201 16 H 2.752519 2.836518 2.193062 1.104406 4.940549 17 O 2.672907 2.849548 2.367400 1.441857 4.797661 18 O 2.643697 3.863232 4.335442 3.773155 5.027212 19 S 1.868807 2.668459 3.044219 2.733577 4.050773 6 7 8 9 10 6 H 0.000000 7 C 2.696598 0.000000 8 C 4.604130 2.809254 0.000000 9 H 4.943431 4.606238 2.716175 0.000000 10 C 4.856959 2.428198 1.397644 4.090208 0.000000 11 C 4.077256 1.396771 2.423894 4.858335 1.400203 12 H 5.554870 3.898318 1.089077 2.504717 2.160052 13 H 5.924798 3.412314 2.158359 4.785212 1.088568 14 H 4.770752 2.155729 3.409397 5.926068 2.159552 15 H 1.749310 3.319197 4.187931 3.827885 4.881724 16 H 3.807573 4.200536 3.344392 1.802197 4.559753 17 O 3.653044 4.088811 3.409667 2.001307 4.465102 18 O 2.891639 4.882858 5.604660 4.597161 6.317517 19 S 2.460365 3.699226 4.225665 3.594752 4.905146 11 12 13 14 15 11 C 0.000000 12 H 3.411373 0.000000 13 H 2.160471 2.487544 0.000000 14 H 1.089583 4.308828 2.485047 0.000000 15 H 4.533060 4.931593 5.960923 5.452091 0.000000 16 H 4.896817 3.596497 5.481006 5.976399 2.310734 17 O 4.738302 3.732131 5.354107 5.758521 2.944390 18 O 6.008974 6.215843 7.327520 6.854597 2.866549 19 S 4.685907 4.873960 5.893522 5.571033 2.477703 16 17 18 19 16 H 0.000000 17 O 2.091814 0.000000 18 O 3.772508 2.716097 0.000000 19 S 3.072826 1.690390 1.456123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959243 0.7332125 0.6077222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418482401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000278 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704810390697E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.000027183 -0.002431178 -0.001968211 2 6 0.001013257 -0.000612057 -0.003781102 3 6 0.001966958 -0.000342091 -0.003679688 4 6 0.000907371 0.000746647 -0.001822155 5 1 -0.000020209 -0.000039989 -0.000018801 6 1 -0.000081501 -0.000233057 -0.000268444 7 6 0.000160079 -0.000500729 -0.000870549 8 6 0.000808768 -0.000091632 -0.000133390 9 1 0.000018169 0.000036639 -0.000212590 10 6 -0.000648096 -0.000007901 0.002574598 11 6 -0.001134350 -0.000058393 0.002265412 12 1 0.000037306 -0.000009671 0.000083955 13 1 -0.000142601 0.000023338 0.000448045 14 1 -0.000210986 0.000029459 0.000418154 15 1 -0.000137593 -0.000399653 -0.000059338 16 1 -0.000178009 0.000137580 -0.000059193 17 8 0.005153885 0.002444284 0.002321860 18 8 -0.001552111 0.006608096 0.003406372 19 16 -0.005933154 -0.005299692 0.001355066 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608096 RMS 0.001984578 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179955 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10982 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768972 -0.995963 0.877403 2 6 0 -0.618583 -0.608878 0.534675 3 6 0 -0.896149 0.769487 0.410832 4 6 0 0.264864 1.701208 0.618754 5 1 0 -1.392089 -2.613320 0.277638 6 1 0 0.939314 -2.083898 0.918774 7 6 0 -1.589341 -1.549428 0.163478 8 6 0 -2.129249 1.196156 -0.092915 9 1 0 0.047289 2.754801 0.356454 10 6 0 -3.064446 0.251462 -0.525415 11 6 0 -2.793835 -1.115849 -0.395236 12 1 0 -2.344588 2.259694 -0.185854 13 1 0 -4.001989 0.579681 -0.970883 14 1 0 -3.525061 -1.847632 -0.737285 15 1 0 1.097321 -0.620544 1.863425 16 1 0 0.684528 1.661703 1.639882 17 8 0 1.278586 1.339440 -0.338066 18 8 0 3.184008 -0.554100 -0.093958 19 16 0 1.810210 -0.263699 -0.480908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480746 0.000000 3 C 2.471260 1.411477 0.000000 4 C 2.756040 2.474681 1.503092 0.000000 5 H 2.765094 2.163831 3.421560 4.634329 0.000000 6 H 1.101967 2.179509 3.430559 3.856413 2.475233 7 C 2.525401 1.401710 2.432913 3.769879 1.088029 8 C 3.761195 2.436006 1.398694 2.548201 3.897797 9 H 3.854925 3.433582 2.198751 1.107339 5.558304 10 C 4.268379 2.801110 2.417937 3.807255 3.413011 11 C 3.785178 2.419395 2.793823 4.280143 2.158720 12 H 4.628615 3.424465 2.162113 2.787210 4.986817 13 H 5.353586 3.889320 3.404615 4.689435 4.308786 14 H 4.665970 3.405878 3.883125 5.366250 2.483126 15 H 1.104985 2.170263 2.831278 2.762739 3.561325 16 H 2.766170 2.841676 2.192066 1.104708 4.944074 17 O 2.681637 2.856024 2.369635 1.440144 4.809980 18 O 2.640300 3.854592 4.319071 3.757096 5.031812 19 S 1.861557 2.655107 3.031015 2.730972 4.043616 6 7 8 9 10 6 H 0.000000 7 C 2.692624 0.000000 8 C 4.604166 2.809888 0.000000 9 H 4.952265 4.608925 2.714521 0.000000 10 C 4.854862 2.427697 1.397890 4.089902 0.000000 11 C 4.074327 1.396767 2.424549 4.859934 1.399898 12 H 5.556169 3.898954 1.089092 2.502060 2.160207 13 H 5.923000 3.411854 2.158245 4.784310 1.088649 14 H 4.767493 2.155762 3.410007 5.927929 2.159456 15 H 1.748924 3.312219 4.187890 3.842719 4.877218 16 H 3.822884 4.202572 3.337164 1.802256 4.553251 17 O 3.662512 4.101477 3.419645 2.000424 4.481153 18 O 2.899062 4.882808 5.594113 4.581561 6.314924 19 S 2.455748 3.691243 4.219129 3.594497 4.902004 11 12 13 14 15 11 C 0.000000 12 H 3.411738 0.000000 13 H 2.160052 2.487105 0.000000 14 H 1.089585 4.309028 2.484729 0.000000 15 H 4.526364 4.933767 5.956241 5.443882 0.000000 16 H 4.894436 3.586984 5.472687 5.973859 2.330026 17 O 4.755663 3.741314 5.372352 5.778567 2.953127 18 O 6.011733 6.204132 7.327551 6.862849 2.861822 19 S 4.683025 4.870002 5.893472 5.571327 2.476176 16 17 18 19 16 H 0.000000 17 O 2.090224 0.000000 18 O 3.763427 2.697353 0.000000 19 S 3.077675 1.695017 1.456498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003777 0.7344008 0.6075842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901933928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000320 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714077019344E-01 A.U. after 16 cycles NFock= 15 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=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=8.93D-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 -0.000369271 -0.002157307 -0.001440433 2 6 0.000505356 -0.000609226 -0.002844037 3 6 0.001523994 -0.000365254 -0.003050417 4 6 0.000813467 0.000363349 -0.001663331 5 1 -0.000029393 -0.000037926 -0.000067840 6 1 -0.000095719 -0.000196637 -0.000207787 7 6 -0.000174840 -0.000430728 -0.000896104 8 6 0.000660130 -0.000127414 -0.000348040 9 1 0.000036221 0.000005173 -0.000207361 10 6 -0.000834883 0.000056054 0.002409083 11 6 -0.001321758 -0.000035971 0.002020812 12 1 0.000052538 -0.000008869 0.000010944 13 1 -0.000143683 0.000030333 0.000429078 14 1 -0.000208365 0.000034966 0.000369627 15 1 -0.000122919 -0.000320969 -0.000050048 16 1 -0.000152024 0.000099729 -0.000066759 17 8 0.004674249 0.001578768 0.002081088 18 8 -0.001046601 0.005932386 0.003011968 19 16 -0.003766497 -0.003810460 0.000509558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932386 RMS 0.001614183 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37867 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767208 -1.004024 0.871911 2 6 0 -0.617172 -0.611335 0.524417 3 6 0 -0.890665 0.767872 0.399477 4 6 0 0.267833 1.702048 0.612331 5 1 0 -1.393887 -2.615165 0.273774 6 1 0 0.934794 -2.092786 0.909472 7 6 0 -1.590547 -1.551109 0.160003 8 6 0 -2.126834 1.195710 -0.094594 9 1 0 0.049125 2.754785 0.346536 10 6 0 -3.068180 0.251776 -0.515975 11 6 0 -2.799571 -1.115827 -0.387418 12 1 0 -2.341850 2.259424 -0.186614 13 1 0 -4.010032 0.581546 -0.951267 14 1 0 -3.535982 -1.846403 -0.720795 15 1 0 1.091938 -0.634392 1.861533 16 1 0 0.678007 1.665826 1.637769 17 8 0 1.291981 1.343304 -0.332194 18 8 0 3.181854 -0.537101 -0.085210 19 16 0 1.805674 -0.268668 -0.480442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480360 0.000000 3 C 2.472116 1.411603 0.000000 4 C 2.763980 2.478448 1.503366 0.000000 5 H 2.761137 2.163664 3.422569 4.638347 0.000000 6 H 1.102224 2.179808 3.431583 3.864439 2.469767 7 C 2.522919 1.401224 2.434103 3.773752 1.088042 8 C 3.761442 2.434680 1.398308 2.547657 3.898163 9 H 3.862682 3.436038 2.198597 1.107581 5.560930 10 C 4.267724 2.799074 2.417846 3.808589 3.412669 11 C 3.784220 2.418433 2.794897 4.283560 2.158966 12 H 4.629991 3.423644 2.161982 2.785575 4.987205 13 H 5.353507 3.887430 3.404362 4.690469 4.308585 14 H 4.665164 3.405201 3.884217 5.370078 2.483693 15 H 1.105183 2.170131 2.834550 2.774637 3.552994 16 H 2.778956 2.846491 2.190986 1.105023 4.947739 17 O 2.689834 2.863436 2.372848 1.438647 4.821884 18 O 2.639055 3.848345 4.303869 3.740571 5.038316 19 S 1.856884 2.645250 3.019755 2.728155 4.038822 6 7 8 9 10 6 H 0.000000 7 C 2.689324 0.000000 8 C 4.603902 2.810237 0.000000 9 H 4.959863 4.611295 2.712953 0.000000 10 C 4.853109 2.427085 1.398107 4.089813 0.000000 11 C 4.072082 1.396739 2.425185 4.861625 1.399649 12 H 5.556936 3.899328 1.089123 2.499279 2.160251 13 H 5.921630 3.411312 2.158129 4.783724 1.088721 14 H 4.765114 2.155857 3.410612 5.929849 2.159432 15 H 1.748721 3.306252 4.187625 3.856060 4.872825 16 H 3.837124 4.204617 3.330049 1.802389 4.546655 17 O 3.670971 4.114468 3.430239 1.999411 4.498468 18 O 2.908406 4.885095 5.584344 4.564746 6.314334 19 S 2.453099 3.686345 4.214013 3.593135 4.901691 11 12 13 14 15 11 C 0.000000 12 H 3.412060 0.000000 13 H 2.159680 2.486524 0.000000 14 H 1.089579 4.309189 2.484507 0.000000 15 H 4.520332 4.935584 5.951509 5.436454 0.000000 16 H 4.892089 3.577747 5.464109 5.971288 2.347853 17 O 4.774010 3.750360 5.392112 5.799523 2.960361 18 O 6.016951 6.192104 7.329710 6.873686 2.857800 19 S 4.683440 4.866163 5.896353 5.574971 2.475484 16 17 18 19 16 H 0.000000 17 O 2.088477 0.000000 18 O 3.753770 2.677413 0.000000 19 S 3.082323 1.698326 1.456755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058944 0.7349213 0.6071014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134744816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000354 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721880392457E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.000447219 -0.001795470 -0.001249547 2 6 0.000192799 -0.000606292 -0.002231594 3 6 0.001138873 -0.000399237 -0.002533242 4 6 0.000666718 0.000086749 -0.001483281 5 1 -0.000045982 -0.000033699 -0.000086284 6 1 -0.000087204 -0.000159427 -0.000178165 7 6 -0.000439137 -0.000356553 -0.000812699 8 6 0.000502831 -0.000143624 -0.000460654 9 1 0.000039280 -0.000016365 -0.000188863 10 6 -0.000952233 0.000133494 0.002200446 11 6 -0.001428712 0.000023096 0.001819682 12 1 0.000059493 -0.000007878 -0.000035087 13 1 -0.000135615 0.000037825 0.000396435 14 1 -0.000200364 0.000040645 0.000326327 15 1 -0.000107614 -0.000256639 -0.000052581 16 1 -0.000132359 0.000067516 -0.000070015 17 8 0.003991847 0.000961488 0.001787813 18 8 -0.000570893 0.005159426 0.002639487 19 16 -0.002044509 -0.002735054 0.000211825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159426 RMS 0.001322578 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004431316 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64762 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765038 -1.011901 0.865965 2 6 0 -0.616650 -0.614191 0.514610 3 6 0 -0.885876 0.765838 0.388263 4 6 0 0.270544 1.701958 0.605628 5 1 0 -1.396963 -2.617077 0.268821 6 1 0 0.930158 -2.101324 0.899635 7 6 0 -1.593037 -1.552747 0.156435 8 6 0 -2.124714 1.195184 -0.096892 9 1 0 0.051156 2.753836 0.336072 10 6 0 -3.073019 0.252496 -0.505881 11 6 0 -2.806704 -1.115499 -0.379012 12 1 0 -2.338418 2.259167 -0.189369 13 1 0 -4.019225 0.584157 -0.930303 14 1 0 -3.548461 -1.844668 -0.703473 15 1 0 1.086314 -0.647648 1.858901 16 1 0 0.671250 1.669040 1.635252 17 8 0 1.305201 1.346003 -0.326376 18 8 0 3.180929 -0.519860 -0.076088 19 16 0 1.803103 -0.272852 -0.480182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480096 0.000000 3 C 2.472665 1.411710 0.000000 4 C 2.770800 2.481923 1.503621 0.000000 5 H 2.758155 2.163528 3.423388 4.641991 0.000000 6 H 1.102379 2.180006 3.432215 3.871238 2.465647 7 C 2.521204 1.400897 2.435089 3.777276 1.088060 8 C 3.761515 2.433523 1.398011 2.547080 3.898295 9 H 3.869263 3.438233 2.198384 1.107809 5.563118 10 C 4.267475 2.797552 2.417976 3.809961 3.412298 11 C 3.783919 2.417893 2.796018 4.286844 2.159119 12 H 4.630881 3.422902 2.161844 2.783735 4.987388 13 H 5.353799 3.886043 3.404336 4.691554 4.308371 14 H 4.665074 3.404896 3.885355 5.373742 2.484133 15 H 1.105359 2.169867 2.837297 2.785107 3.545937 16 H 2.790707 2.850906 2.189840 1.105338 4.951306 17 O 2.696880 2.871084 2.376577 1.437307 4.833420 18 O 2.639337 3.844402 4.290402 3.724454 5.047215 19 S 1.853614 2.638433 3.010595 2.725361 4.036932 6 7 8 9 10 6 H 0.000000 7 C 2.686968 0.000000 8 C 4.603508 2.810335 0.000000 9 H 4.966169 4.613275 2.711322 0.000000 10 C 4.851945 2.426502 1.398290 4.089750 0.000000 11 C 4.070740 1.396737 2.425687 4.863174 1.399439 12 H 5.557284 3.899470 1.089165 2.496167 2.160220 13 H 5.920885 3.410828 2.158031 4.783223 1.088779 14 H 4.763807 2.156001 3.411114 5.931622 2.159441 15 H 1.748642 3.300988 4.187107 3.867901 4.868522 16 H 3.850171 4.206401 3.322992 1.802545 4.539889 17 O 3.678019 4.127425 3.440890 1.998364 4.516280 18 O 2.918739 4.889957 5.575990 4.547796 6.316100 19 S 2.451375 3.684723 4.210676 3.591160 4.904408 11 12 13 14 15 11 C 0.000000 12 H 3.412276 0.000000 13 H 2.159389 2.485912 0.000000 14 H 1.089572 4.309289 2.484404 0.000000 15 H 4.514723 4.936980 5.946725 5.429526 0.000000 16 H 4.889487 3.568695 5.455236 5.968395 2.364179 17 O 4.792652 3.758802 5.412453 5.820705 2.966140 18 O 6.024807 6.180535 7.334219 6.887192 2.854457 19 S 4.687282 4.862909 5.902252 5.582088 2.474988 16 17 18 19 16 H 0.000000 17 O 2.086679 0.000000 18 O 3.744123 2.657526 0.000000 19 S 3.086599 1.700662 1.456952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127038 0.7347653 0.6062459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142267552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000393 -0.000192 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728462961376E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.000420244 -0.001470631 -0.001191000 2 6 0.000016347 -0.000586925 -0.001850178 3 6 0.000815653 -0.000416198 -0.002118417 4 6 0.000493030 -0.000090428 -0.001292963 5 1 -0.000062357 -0.000027895 -0.000083758 6 1 -0.000072838 -0.000128170 -0.000164759 7 6 -0.000619533 -0.000281929 -0.000680635 8 6 0.000340838 -0.000139813 -0.000487579 9 1 0.000033873 -0.000028632 -0.000163910 10 6 -0.000998928 0.000203636 0.001964310 11 6 -0.001458582 0.000088619 0.001663031 12 1 0.000057068 -0.000007436 -0.000055780 13 1 -0.000121778 0.000042979 0.000355163 14 1 -0.000188388 0.000045857 0.000293383 15 1 -0.000095391 -0.000209888 -0.000058156 16 1 -0.000116871 0.000041650 -0.000069611 17 8 0.003226303 0.000538524 0.001463770 18 8 -0.000161197 0.004341434 0.002326890 19 16 -0.000667006 -0.001914753 0.000150202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341434 RMS 0.001088833 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005373761 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91657 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762744 -1.019549 0.859107 2 6 0 -0.616762 -0.617379 0.504770 3 6 0 -0.881882 0.763411 0.377148 4 6 0 0.272741 1.701076 0.598785 5 1 0 -1.401534 -2.618975 0.263566 6 1 0 0.925644 -2.109533 0.888570 7 6 0 -1.596772 -1.554281 0.153017 8 6 0 -2.123085 1.194656 -0.099557 9 1 0 0.053010 2.752143 0.325513 10 6 0 -3.078864 0.253671 -0.495337 11 6 0 -2.815129 -1.114774 -0.369883 12 1 0 -2.334725 2.258985 -0.193341 13 1 0 -4.029302 0.587490 -0.908567 14 1 0 -3.562425 -1.842382 -0.684990 15 1 0 1.080402 -0.660685 1.855366 16 1 0 0.664198 1.671277 1.632377 17 8 0 1.317553 1.347689 -0.320930 18 8 0 3.181402 -0.502997 -0.066479 19 16 0 1.802692 -0.276221 -0.479900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479977 0.000000 3 C 2.473060 1.411793 0.000000 4 C 2.776630 2.485014 1.503826 0.000000 5 H 2.756253 2.163431 3.423956 4.645257 0.000000 6 H 1.102483 2.180101 3.432566 3.876983 2.462909 7 C 2.520281 1.400690 2.435775 3.780363 1.088077 8 C 3.761615 2.432631 1.397786 2.546396 3.898240 9 H 3.874804 3.440118 2.198123 1.108017 5.564930 10 C 4.267734 2.796585 2.418221 3.811213 3.411959 11 C 3.784264 2.417692 2.796977 4.289787 2.159197 12 H 4.631495 3.422313 2.161701 2.781655 4.987394 13 H 5.354526 3.885185 3.404448 4.692522 4.308188 14 H 4.665659 3.404863 3.886336 5.377051 2.484413 15 H 1.105541 2.169412 2.839672 2.794499 3.539595 16 H 2.801465 2.854874 2.188649 1.105639 4.954509 17 O 2.702613 2.878341 2.380380 1.436102 4.844532 18 O 2.640728 3.842585 4.279121 3.709558 5.058616 19 S 1.851207 2.634335 3.003715 2.722869 4.038354 6 7 8 9 10 6 H 0.000000 7 C 2.685503 0.000000 8 C 4.603130 2.810241 0.000000 9 H 4.971359 4.614848 2.709584 0.000000 10 C 4.851393 2.426036 1.398430 4.089596 0.000000 11 C 4.070213 1.396777 2.425998 4.864447 1.399263 12 H 5.557381 3.899428 1.089212 2.492728 2.160145 13 H 5.920737 3.410476 2.157964 4.782672 1.088819 14 H 4.763426 2.156166 3.411456 5.933140 2.159454 15 H 1.748658 3.296022 4.186448 3.878580 4.864293 16 H 3.862140 4.207697 3.315978 1.802697 4.532911 17 O 3.683594 4.139969 3.451147 1.997360 4.533848 18 O 2.929423 4.897379 5.569624 4.531714 6.320395 19 S 2.450092 3.686513 4.209497 3.589020 4.910255 11 12 13 14 15 11 C 0.000000 12 H 3.412360 0.000000 13 H 2.159189 2.485365 0.000000 14 H 1.089568 4.309313 2.484399 0.000000 15 H 4.509223 4.938093 5.941914 5.422698 0.000000 16 H 4.886394 3.559801 5.446094 5.964926 2.379285 17 O 4.810944 3.766414 5.432502 5.841513 2.970870 18 O 6.035289 6.170275 7.341153 6.903312 2.851764 19 S 4.694629 4.860823 5.911168 5.592799 2.474466 16 17 18 19 16 H 0.000000 17 O 2.084944 0.000000 18 O 3.734956 2.638886 0.000000 19 S 3.090410 1.702268 1.457116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207750 0.7339461 0.6050025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926273350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000438 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734029786536E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.000359842 -0.001210758 -0.001183548 2 6 -0.000076736 -0.000547965 -0.001604986 3 6 0.000553013 -0.000408367 -0.001781856 4 6 0.000324290 -0.000191753 -0.001109537 5 1 -0.000073931 -0.000021702 -0.000071084 6 1 -0.000059192 -0.000103328 -0.000161079 7 6 -0.000722021 -0.000211094 -0.000540109 8 6 0.000186751 -0.000124016 -0.000453149 9 1 0.000025364 -0.000033722 -0.000137708 10 6 -0.000990543 0.000252764 0.001725091 11 6 -0.001425457 0.000140664 0.001535655 12 1 0.000048023 -0.000007197 -0.000058589 13 1 -0.000105830 0.000045047 0.000310705 14 1 -0.000172667 0.000049918 0.000268462 15 1 -0.000085546 -0.000178857 -0.000064395 16 1 -0.000103041 0.000021655 -0.000066608 17 8 0.002480632 0.000261346 0.001127761 18 8 0.000158935 0.003532120 0.002094441 19 16 0.000397799 -0.001264757 0.000170531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532120 RMS 0.000907689 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18546 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760479 -1.026978 0.851051 2 6 0 -0.617318 -0.620774 0.494627 3 6 0 -0.878752 0.760700 0.366192 4 6 0 0.274274 1.699568 0.591931 5 1 0 -1.407538 -2.620773 0.258568 6 1 0 0.921334 -2.117469 0.875679 7 6 0 -1.601595 -1.555652 0.149918 8 6 0 -2.122120 1.194186 -0.102298 9 1 0 0.054455 2.749919 0.315247 10 6 0 -3.085549 0.255274 -0.484546 11 6 0 -2.824625 -1.113645 -0.360000 12 1 0 -2.331232 2.258912 -0.197748 13 1 0 -4.039968 0.591411 -0.886631 14 1 0 -3.577618 -1.839592 -0.665219 15 1 0 1.074242 -0.673927 1.850830 16 1 0 0.656963 1.672507 1.629166 17 8 0 1.328479 1.348535 -0.316228 18 8 0 3.183275 -0.487179 -0.056183 19 16 0 1.804525 -0.278700 -0.479499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479988 0.000000 3 C 2.473451 1.411847 0.000000 4 C 2.781653 2.487648 1.503961 0.000000 5 H 2.755270 2.163370 3.424260 4.648115 0.000000 6 H 1.102566 2.180080 3.432746 3.881878 2.461257 7 C 2.520015 1.400580 2.436137 3.782951 1.088092 8 C 3.761891 2.432042 1.397626 2.545598 3.898046 9 H 3.879499 3.441660 2.197832 1.108202 5.566414 10 C 4.268481 2.796141 2.418505 3.812243 3.411684 11 C 3.785120 2.417750 2.797668 4.292262 2.159213 12 H 4.632033 3.421911 2.161566 2.779410 4.987260 13 H 5.355653 3.884817 3.404631 4.693276 4.308050 14 H 4.666745 3.405017 3.887056 5.379884 2.484527 15 H 1.105735 2.168752 2.841917 2.803258 3.533375 16 H 2.811298 2.858340 2.187446 1.105912 4.957112 17 O 2.707070 2.884751 2.383929 1.435035 4.855058 18 O 2.642801 3.842623 4.270324 3.696513 5.072165 19 S 1.849409 2.632729 2.999254 2.720878 4.043191 6 7 8 9 10 6 H 0.000000 7 C 2.684686 0.000000 8 C 4.602838 2.810013 0.000000 9 H 4.975644 4.616035 2.707791 0.000000 10 C 4.851313 2.425721 1.398522 4.089322 0.000000 11 C 4.070231 1.396850 2.426109 4.865407 1.399118 12 H 5.557350 3.899249 1.089256 2.489128 2.160049 13 H 5.921004 3.410276 2.157928 4.782047 1.088841 14 H 4.763628 2.156325 3.411622 5.934382 2.159453 15 H 1.748746 3.290994 4.185844 3.888535 4.860171 16 H 3.873184 4.208357 3.309089 1.802836 4.525785 17 O 3.687763 4.151738 3.460668 1.996440 4.550516 18 O 2.939829 4.907046 5.565639 4.517331 6.327155 19 S 2.449001 3.691670 4.210727 3.587046 4.919145 11 12 13 14 15 11 C 0.000000 12 H 3.412316 0.000000 13 H 2.159077 2.484934 0.000000 14 H 1.089567 4.309262 2.484465 0.000000 15 H 4.503586 4.939177 5.937164 5.415633 0.000000 16 H 4.882713 3.551169 5.436834 5.960765 2.393535 17 O 4.828304 3.773103 5.451497 5.861377 2.975085 18 O 6.048110 6.162049 7.350391 6.921678 2.849490 19 S 4.705364 4.860386 5.922917 5.606991 2.473853 16 17 18 19 16 H 0.000000 17 O 2.083374 0.000000 18 O 3.726513 2.622545 0.000000 19 S 3.093635 1.703283 1.457262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298990 0.7325163 0.6033872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491803264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738779749314E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.000295658 -0.001009798 -0.001193474 2 6 -0.000123217 -0.000494242 -0.001429819 3 6 0.000348760 -0.000379541 -0.001502045 4 6 0.000184322 -0.000240761 -0.000947019 5 1 -0.000079113 -0.000015931 -0.000056170 6 1 -0.000048097 -0.000083313 -0.000162861 7 6 -0.000759876 -0.000148659 -0.000414935 8 6 0.000054138 -0.000104433 -0.000381669 9 1 0.000017000 -0.000033915 -0.000113543 10 6 -0.000946557 0.000276121 0.001506197 11 6 -0.001345709 0.000170892 0.001420742 12 1 0.000036075 -0.000006738 -0.000051410 13 1 -0.000090850 0.000044362 0.000268149 14 1 -0.000153987 0.000052199 0.000247287 15 1 -0.000076636 -0.000159466 -0.000071015 16 1 -0.000089059 0.000006858 -0.000061858 17 8 0.001828851 0.000091667 0.000798391 18 8 0.000377199 0.002785684 0.001946894 19 16 0.001162413 -0.000750983 0.000198159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785684 RMS 0.000775682 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007337719 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45430 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758333 -1.034177 0.841684 2 6 0 -0.618179 -0.624211 0.484158 3 6 0 -0.876489 0.757856 0.355561 4 6 0 0.275130 1.697611 0.585170 5 1 0 -1.414646 -2.622400 0.254104 6 1 0 0.917256 -2.125148 0.860599 7 6 0 -1.607235 -1.556822 0.147214 8 6 0 -2.121911 1.193808 -0.104823 9 1 0 0.055409 2.747381 0.305579 10 6 0 -3.092844 0.257206 -0.473685 11 6 0 -2.834840 -1.112184 -0.349499 12 1 0 -2.328313 2.258952 -0.201923 13 1 0 -4.050917 0.595706 -0.864969 14 1 0 -3.593557 -1.836431 -0.644406 15 1 0 1.068004 -0.687673 1.845248 16 1 0 0.649838 1.672757 1.625620 17 8 0 1.337640 1.348739 -0.312635 18 8 0 3.186340 -0.472981 -0.044968 19 16 0 1.808477 -0.280242 -0.478989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480096 0.000000 3 C 2.473932 1.411868 0.000000 4 C 2.786028 2.489792 1.504023 0.000000 5 H 2.754912 2.163341 3.424330 4.650532 0.000000 6 H 1.102648 2.179927 3.432827 3.886088 2.460256 7 C 2.520190 1.400545 2.436213 3.785028 1.088105 8 C 3.762393 2.431728 1.397528 2.544742 3.897755 9 H 3.883515 3.442854 2.197531 1.108361 5.567608 10 C 4.269594 2.796127 2.418787 3.813029 3.411474 11 C 3.786277 2.417992 2.798088 4.294236 2.159176 12 H 4.632623 3.421680 2.161451 2.777145 4.987018 13 H 5.357058 3.884846 3.404846 4.693802 4.307952 14 H 4.668086 3.405291 3.887508 5.382198 2.484497 15 H 1.105939 2.167904 2.844253 2.811766 3.526819 16 H 2.820252 2.861270 2.186268 1.106146 4.958984 17 O 2.710412 2.890092 2.387047 1.434118 4.864793 18 O 2.645054 3.844113 4.264031 3.685605 5.087093 19 S 1.848079 2.633367 2.997192 2.719465 4.051129 6 7 8 9 10 6 H 0.000000 7 C 2.684207 0.000000 8 C 4.602613 2.809694 0.000000 9 H 4.979194 4.616885 2.706056 0.000000 10 C 4.851477 2.425541 1.398568 4.088975 0.000000 11 C 4.070461 1.396940 2.426053 4.866097 1.399006 12 H 5.557248 3.898972 1.089294 2.485609 2.159942 13 H 5.921433 3.410201 2.157918 4.781401 1.088847 14 H 4.764014 2.156460 3.411633 5.935382 2.159439 15 H 1.748884 3.285672 4.185488 3.898144 4.856223 16 H 3.883408 4.208355 3.302487 1.802962 4.518688 17 O 3.690676 4.162455 3.469248 1.995622 4.565804 18 O 2.949314 4.918333 5.564108 4.505146 6.336018 19 S 2.447948 3.699847 4.214353 3.585428 4.930702 11 12 13 14 15 11 C 0.000000 12 H 3.412170 0.000000 13 H 2.159037 2.484629 0.000000 14 H 1.089567 4.309153 2.484576 0.000000 15 H 4.497701 4.940494 5.932595 5.408158 0.000000 16 H 4.878522 3.543010 5.427722 5.955991 2.407225 17 O 4.844283 3.778883 5.468882 5.879803 2.979285 18 O 6.062666 6.156256 7.361547 6.941565 2.847167 19 S 4.719034 4.861821 5.937066 5.624150 2.473131 16 17 18 19 16 H 0.000000 17 O 2.082040 0.000000 18 O 3.718722 2.609214 0.000000 19 S 3.096131 1.703801 1.457405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397380 0.7305842 0.6014611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864881491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000512 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742900851552E-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 -0.000238776 -0.000855692 -0.001202162 2 6 -0.000144327 -0.000433896 -0.001288539 3 6 0.000199355 -0.000338463 -0.001266874 4 6 0.000084144 -0.000256320 -0.000813298 5 1 -0.000078506 -0.000011073 -0.000043429 6 1 -0.000039667 -0.000066564 -0.000166270 7 6 -0.000749027 -0.000098188 -0.000316985 8 6 -0.000047916 -0.000085598 -0.000292654 9 1 0.000010282 -0.000031272 -0.000093098 10 6 -0.000883178 0.000277027 0.001322340 11 6 -0.001236347 0.000180678 0.001307796 12 1 0.000024237 -0.000005891 -0.000039935 13 1 -0.000078407 0.000041741 0.000231146 14 1 -0.000134193 0.000052311 0.000226758 15 1 -0.000067938 -0.000147262 -0.000077647 16 1 -0.000074458 -0.000003465 -0.000056196 17 8 0.001307361 -0.000004234 0.000493482 18 8 0.000494241 0.002147232 0.001871832 19 16 0.001653119 -0.000361072 0.000203732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147232 RMS 0.000684221 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008113960 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72317 # 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 0.756347 -1.041118 0.831079 2 6 0 -0.619239 -0.627544 0.473490 3 6 0 -0.875004 0.755031 0.345447 4 6 0 0.275433 1.695378 0.578557 5 1 0 -1.422385 -2.623819 0.250188 6 1 0 0.913416 -2.132550 0.843311 7 6 0 -1.613354 -1.557782 0.144879 8 6 0 -2.122437 1.193531 -0.106878 9 1 0 0.055917 2.744719 0.296673 10 6 0 -3.100484 0.259340 -0.462860 11 6 0 -2.845357 -1.110503 -0.338643 12 1 0 -2.326175 2.259091 -0.205370 13 1 0 -4.061873 0.600154 -0.843852 14 1 0 -3.609655 -1.833064 -0.623083 15 1 0 1.061915 -0.702024 1.838657 16 1 0 0.643195 1.672139 1.621726 17 8 0 1.344968 1.348491 -0.310421 18 8 0 3.190205 -0.460699 -0.032644 19 16 0 1.814193 -0.280892 -0.478439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480253 0.000000 3 C 2.474530 1.411852 0.000000 4 C 2.789885 2.491474 1.504027 0.000000 5 H 2.754859 2.163336 3.424227 4.652513 0.000000 6 H 1.102744 2.179642 3.432847 3.889749 2.459493 7 C 2.520575 1.400569 2.436082 3.786640 1.088115 8 C 3.763087 2.431614 1.397487 2.543905 3.897401 9 H 3.886998 3.443727 2.197237 1.108496 5.568549 10 C 4.270904 2.796408 2.419057 3.813604 3.411314 11 C 3.787524 2.418349 2.798302 4.295760 2.159096 12 H 4.633309 3.421570 2.161364 2.775009 4.986701 13 H 5.358584 3.885147 3.405078 4.694144 4.307880 14 H 4.669448 3.405634 3.887751 5.384028 2.484361 15 H 1.106151 2.166911 2.846812 2.820273 3.519698 16 H 2.828373 2.863691 2.185155 1.106341 4.960140 17 O 2.712882 2.894363 2.389693 1.433359 4.873579 18 O 2.646992 3.846540 4.259915 3.676701 5.102457 19 S 1.847111 2.635892 2.997283 2.718577 4.061483 6 7 8 9 10 6 H 0.000000 7 C 2.683791 0.000000 8 C 4.602399 2.809319 0.000000 9 H 4.982155 4.617469 2.704489 0.000000 10 C 4.851661 2.425456 1.398575 4.088627 0.000000 11 C 4.070623 1.397026 2.425882 4.866596 1.398925 12 H 5.557085 3.898629 1.089324 2.482386 2.159829 13 H 5.921798 3.410209 2.157925 4.780811 1.088842 14 H 4.764260 2.156563 3.411534 5.936200 2.159417 15 H 1.749048 3.279980 4.185491 3.907657 4.852501 16 H 3.892892 4.207788 3.296340 1.803078 4.511833 17 O 3.692558 4.171977 3.476829 1.994910 4.579469 18 O 2.957390 4.930445 5.564724 4.495210 6.346363 19 S 2.446847 3.710398 4.220075 3.584223 4.944304 11 12 13 14 15 11 C 0.000000 12 H 3.411961 0.000000 13 H 2.159050 2.484428 0.000000 14 H 1.089565 4.309007 2.484711 0.000000 15 H 4.491577 4.942206 5.928299 5.400276 0.000000 16 H 4.874027 3.535527 5.419031 5.950828 2.420545 17 O 4.858629 3.783849 5.484386 5.896469 2.983835 18 O 6.078149 6.152848 7.374016 6.962048 2.844227 19 S 4.734892 4.865051 5.952976 5.643429 2.472288 16 17 18 19 16 H 0.000000 17 O 2.080968 0.000000 18 O 3.711226 2.599083 0.000000 19 S 3.097783 1.703905 1.457558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499142 0.7283034 0.5993228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095580616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000524 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746551087361E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 -0.000192121 -0.000737597 -0.001198751 2 6 -0.000150555 -0.000374555 -0.001165937 3 6 0.000097591 -0.000293863 -0.001070178 4 6 0.000022699 -0.000252306 -0.000709674 5 1 -0.000073874 -0.000007347 -0.000034529 6 1 -0.000033477 -0.000052247 -0.000168413 7 6 -0.000706010 -0.000060734 -0.000249228 8 6 -0.000117507 -0.000068814 -0.000199513 9 1 0.000005585 -0.000027456 -0.000076830 10 6 -0.000811458 0.000263644 0.001176943 11 6 -0.001113213 0.000176769 0.001193937 12 1 0.000014236 -0.000004706 -0.000027381 13 1 -0.000068485 0.000038124 0.000201248 14 1 -0.000115340 0.000050333 0.000205785 15 1 -0.000059494 -0.000138710 -0.000083449 16 1 -0.000059795 -0.000010120 -0.000050606 17 8 0.000916121 -0.000055996 0.000225835 18 8 0.000524734 0.001640323 0.001843782 19 16 0.001920362 -0.000084740 0.000186960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920362 RMS 0.000620658 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008702470 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99212 # 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 0.754532 -1.047794 0.819440 2 6 0 -0.620410 -0.630681 0.462792 3 6 0 -0.874137 0.752334 0.335983 4 6 0 0.275375 1.693008 0.572088 5 1 0 -1.430292 -2.625033 0.246638 6 1 0 0.909804 -2.139654 0.824093 7 6 0 -1.619633 -1.558552 0.142803 8 6 0 -2.123584 1.193353 -0.108286 9 1 0 0.056103 2.742067 0.288530 10 6 0 -3.108229 0.261567 -0.452101 11 6 0 -2.855809 -1.108709 -0.327719 12 1 0 -2.324854 2.259313 -0.207769 13 1 0 -4.072636 0.604593 -0.823322 14 1 0 -3.625401 -1.829629 -0.601837 15 1 0 1.056161 -0.716928 1.831172 16 1 0 0.637358 1.670824 1.617466 17 8 0 1.350611 1.347937 -0.309715 18 8 0 3.194429 -0.450284 -0.019114 19 16 0 1.821208 -0.280791 -0.477924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480421 0.000000 3 C 2.475228 1.411803 0.000000 4 C 2.793344 2.492771 1.503992 0.000000 5 H 2.754858 2.163348 3.424018 4.654106 0.000000 6 H 1.102855 2.179241 3.432825 3.892981 2.458678 7 C 2.520986 1.400637 2.435832 3.787873 1.088124 8 C 3.763903 2.431617 1.397494 2.543142 3.897011 9 H 3.890078 3.444338 2.196960 1.108607 5.569281 10 C 4.272255 2.796852 2.419317 3.814022 3.411183 11 C 3.788700 2.418765 2.798393 4.296927 2.158987 12 H 4.634083 3.421527 2.161303 2.773097 4.986338 13 H 5.360093 3.885596 3.405321 4.694360 4.307816 14 H 4.670665 3.406007 3.887865 5.385455 2.484166 15 H 1.106369 2.165824 2.849627 2.828907 3.511989 16 H 2.835746 2.865689 2.184133 1.106499 4.960719 17 O 2.714743 2.897693 2.391897 1.432753 4.881337 18 O 2.648261 3.849386 4.257419 3.669346 5.117441 19 S 1.846413 2.639861 2.999112 2.718089 4.073415 6 7 8 9 10 6 H 0.000000 7 C 2.683260 0.000000 8 C 4.602141 2.808913 0.000000 9 H 4.984659 4.617862 2.703149 0.000000 10 C 4.851713 2.425420 1.398556 4.088326 0.000000 11 C 4.070547 1.397097 2.425653 4.866977 1.398872 12 H 5.556857 3.898247 1.089347 2.479580 2.159714 13 H 5.921957 3.410252 2.157943 4.780323 1.088831 14 H 4.764187 2.156635 3.411373 5.936887 2.159396 15 H 1.749221 3.273957 4.185863 3.917207 4.849013 16 H 3.901718 4.206840 3.290744 1.803188 4.505389 17 O 3.693660 4.180287 3.483461 1.994303 4.591484 18 O 2.963862 4.942638 5.566935 4.487186 6.357492 19 S 2.445664 3.722547 4.227424 3.583395 4.959250 11 12 13 14 15 11 C 0.000000 12 H 3.411726 0.000000 13 H 2.159096 2.484300 0.000000 14 H 1.089559 4.308847 2.484857 0.000000 15 H 4.485288 4.944346 5.924299 5.392092 0.000000 16 H 4.869472 3.528810 5.410946 5.945552 2.433604 17 O 4.871283 3.788145 5.497996 5.911257 2.988941 18 O 6.093779 6.151422 7.387134 6.982281 2.840219 19 S 4.752104 4.869799 5.969974 5.663903 2.471322 16 17 18 19 16 H 0.000000 17 O 2.080147 0.000000 18 O 3.703526 2.591856 0.000000 19 S 3.098542 1.703676 1.457729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601125 0.7258341 0.5970798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245488358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749846654723E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.95D-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 -0.000155178 -0.000646693 -0.001178966 2 6 -0.000147327 -0.000320950 -0.001057008 3 6 0.000032985 -0.000251722 -0.000906770 4 6 -0.000008306 -0.000238275 -0.000632344 5 1 -0.000067133 -0.000004702 -0.000029478 6 1 -0.000028987 -0.000040137 -0.000167894 7 6 -0.000645859 -0.000034742 -0.000208719 8 6 -0.000159009 -0.000053974 -0.000110286 9 1 0.000002694 -0.000023581 -0.000064433 10 6 -0.000738138 0.000244549 0.001065169 11 6 -0.000988522 0.000166354 0.001080887 12 1 0.000006639 -0.000003356 -0.000015274 13 1 -0.000060306 0.000034292 0.000178155 14 1 -0.000098663 0.000046852 0.000184669 15 1 -0.000051701 -0.000131660 -0.000087632 16 1 -0.000045908 -0.000013963 -0.000045910 17 8 0.000632365 -0.000085758 0.000000339 18 8 0.000493259 0.001263638 0.001835209 19 16 0.002027093 0.000093826 0.000160285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027093 RMS 0.000573492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009188819 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26116 # 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 0.752876 -1.054222 0.807026 2 6 0 -0.621625 -0.633588 0.452192 3 6 0 -0.873714 0.749817 0.327224 4 6 0 0.275145 1.690598 0.565716 5 1 0 -1.438027 -2.626069 0.243184 6 1 0 0.906390 -2.146462 0.803368 7 6 0 -1.625829 -1.559163 0.140835 8 6 0 -2.125204 1.193270 -0.108941 9 1 0 0.056103 2.739496 0.281038 10 6 0 -3.115897 0.263826 -0.441379 11 6 0 -2.865935 -1.106867 -0.316969 12 1 0 -2.324270 2.259613 -0.208945 13 1 0 -4.083082 0.608950 -0.803270 14 1 0 -3.640456 -1.826205 -0.581144 15 1 0 1.050838 -0.732268 1.822954 16 1 0 0.632538 1.669003 1.612817 17 8 0 1.354810 1.347151 -0.310527 18 8 0 3.198636 -0.441436 -0.004392 19 16 0 1.829076 -0.280136 -0.477484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480572 0.000000 3 C 2.475997 1.411728 0.000000 4 C 2.796515 2.493777 1.503937 0.000000 5 H 2.754755 2.163371 3.423757 4.655384 0.000000 6 H 1.102981 2.178748 3.432771 3.895893 2.457666 7 C 2.521312 1.400735 2.435530 3.788822 1.088133 8 C 3.764778 2.431672 1.397539 2.542473 3.896607 9 H 3.892873 3.444751 2.196706 1.108697 5.569843 10 C 4.273543 2.797358 2.419570 3.814326 3.411065 11 C 3.789713 2.419200 2.798428 4.297828 2.158858 12 H 4.634925 3.421508 2.161266 2.771432 4.985954 13 H 5.361500 3.886099 3.405569 4.694489 4.307752 14 H 4.671653 3.406385 3.887915 5.386569 2.483947 15 H 1.106592 2.164684 2.852663 2.837716 3.503798 16 H 2.842487 2.867385 2.183220 1.106624 4.960925 17 O 2.716218 2.900235 2.393711 1.432283 4.888047 18 O 2.648707 3.852244 4.255947 3.662976 5.131526 19 S 1.845910 2.644837 3.002238 2.717860 4.086163 6 7 8 9 10 6 H 0.000000 7 C 2.682537 0.000000 8 C 4.601812 2.808496 0.000000 9 H 4.986823 4.618119 2.702036 0.000000 10 C 4.851564 2.425399 1.398519 4.088082 0.000000 11 C 4.070178 1.397146 2.425404 4.867281 1.398841 12 H 5.556567 3.897847 1.089365 2.477205 2.159598 13 H 5.921859 3.410299 2.157964 4.779937 1.088817 14 H 4.763743 2.156684 3.411187 5.937469 2.159381 15 H 1.749389 3.267694 4.186544 3.926850 4.845728 16 H 3.909983 4.205711 3.285713 1.803294 4.499446 17 O 3.694208 4.187434 3.489242 1.993794 4.601949 18 O 2.968835 4.954379 5.570140 4.480548 6.368805 19 S 2.444402 3.735586 4.235927 3.582871 4.974933 11 12 13 14 15 11 C 0.000000 12 H 3.411489 0.000000 13 H 2.159158 2.484216 0.000000 14 H 1.089550 4.308688 2.485003 0.000000 15 H 4.478917 4.946849 5.920561 5.383737 0.000000 16 H 4.865063 3.522833 5.403542 5.940406 2.446474 17 O 4.882308 3.791904 5.509846 5.924197 2.994682 18 O 6.108970 6.151422 7.400333 7.001672 2.834927 19 S 4.769945 4.875728 5.987506 5.684792 2.470241 16 17 18 19 16 H 0.000000 17 O 2.079547 0.000000 18 O 3.695155 2.586978 0.000000 19 S 3.098419 1.703192 1.457919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701270 0.7233082 0.5948234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371122754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000497 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752865258872E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=7.97D-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 -0.000126317 -0.000575926 -0.001143464 2 6 -0.000138287 -0.000274955 -0.000960008 3 6 -0.000005619 -0.000214792 -0.000770985 4 6 -0.000018845 -0.000220332 -0.000575209 5 1 -0.000059752 -0.000002904 -0.000027517 6 1 -0.000025716 -0.000030163 -0.000164575 7 6 -0.000579872 -0.000017285 -0.000189518 8 6 -0.000179412 -0.000040624 -0.000028998 9 1 0.000001191 -0.000020192 -0.000055223 10 6 -0.000667172 0.000225452 0.000978942 11 6 -0.000870085 0.000154525 0.000971418 12 1 0.000001306 -0.000002024 -0.000004226 13 1 -0.000053175 0.000030735 0.000160573 14 1 -0.000084456 0.000042656 0.000164142 15 1 -0.000044905 -0.000125096 -0.000089873 16 1 -0.000033383 -0.000015809 -0.000042418 17 8 0.000427512 -0.000107062 -0.000184677 18 8 0.000425933 0.000998823 0.001825860 19 16 0.002031054 0.000194973 0.000135755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031054 RMS 0.000535273 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009668893 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53028 # 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 0.751359 -1.060441 0.794086 2 6 0 -0.622834 -0.636270 0.441768 3 6 0 -0.873586 0.747493 0.319172 4 6 0 0.274889 1.688203 0.559384 5 1 0 -1.445383 -2.626958 0.239559 6 1 0 0.903137 -2.152996 0.781569 7 6 0 -1.631791 -1.559646 0.138826 8 6 0 -2.127152 1.193283 -0.108795 9 1 0 0.056033 2.737035 0.274039 10 6 0 -3.123372 0.266096 -0.430650 11 6 0 -2.875586 -1.105008 -0.306562 12 1 0 -2.324295 2.259995 -0.208818 13 1 0 -4.093150 0.613216 -0.783537 14 1 0 -3.654646 -1.822821 -0.561328 15 1 0 1.045954 -0.747919 1.814179 16 1 0 0.628841 1.666846 1.607763 17 8 0 1.357802 1.346149 -0.312800 18 8 0 3.202570 -0.433747 0.011424 19 16 0 1.837452 -0.279122 -0.477118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480694 0.000000 3 C 2.476816 1.411633 0.000000 4 C 2.799492 2.494578 1.503873 0.000000 5 H 2.754478 2.163403 3.423479 4.656419 0.000000 6 H 1.103118 2.178189 3.432694 3.898573 2.456412 7 C 2.521502 1.400853 2.435218 3.789567 1.088141 8 C 3.765673 2.431740 1.397610 2.541892 3.896203 9 H 3.895478 3.445022 2.196475 1.108768 5.570265 10 C 4.274719 2.797869 2.419817 3.814543 3.410951 11 C 3.790533 2.419629 2.798447 4.298533 2.158717 12 H 4.635813 3.421489 2.161248 2.769989 4.985563 13 H 5.362769 3.886603 3.405817 4.694550 4.307682 14 H 4.672393 3.406757 3.887942 5.387443 2.483727 15 H 1.106818 2.163523 2.855860 2.846708 3.495279 16 H 2.848714 2.868898 2.182421 1.106723 4.960961 17 O 2.717470 2.902115 2.395176 1.431924 4.893722 18 O 2.648347 3.854857 4.255007 3.657082 5.144481 19 S 1.845539 2.650454 3.006284 2.717776 4.099141 6 7 8 9 10 6 H 0.000000 7 C 2.681612 0.000000 8 C 4.601411 2.808080 0.000000 9 H 4.988744 4.618278 2.701116 0.000000 10 C 4.851211 2.425376 1.398471 4.087877 0.000000 11 C 4.069527 1.397173 2.425161 4.867523 1.398829 12 H 5.556228 3.897445 1.089378 2.475213 2.159483 13 H 5.921517 3.410333 2.157985 4.779622 1.088802 14 H 4.762958 2.156715 3.410998 5.937951 2.159376 15 H 1.749548 3.261292 4.187446 3.936608 4.842599 16 H 3.917783 4.204578 3.281209 1.803395 4.494033 17 O 3.694371 4.193480 3.494265 1.993376 4.611000 18 O 2.972597 4.965372 5.573833 4.474765 6.379871 19 S 2.443080 3.748969 4.245200 3.582582 4.990911 11 12 13 14 15 11 C 0.000000 12 H 3.411264 0.000000 13 H 2.159227 2.484156 0.000000 14 H 1.089539 4.308537 2.485143 0.000000 15 H 4.472531 4.949611 5.917027 5.375323 0.000000 16 H 4.860949 3.517500 5.396818 5.935570 2.459203 17 O 4.891807 3.795229 5.520114 5.935383 3.001069 18 O 6.123372 6.152316 7.413206 7.019899 2.828360 19 S 4.787891 4.882544 6.005180 5.705544 2.469065 16 17 18 19 16 H 0.000000 17 O 2.079133 0.000000 18 O 3.685766 2.583858 0.000000 19 S 3.097460 1.702519 1.458126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798492 0.7208162 0.5926176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514776747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755657390645E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=5.61D-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 -0.000103789 -0.000519825 -0.001095575 2 6 -0.000126201 -0.000236449 -0.000873678 3 6 -0.000027401 -0.000183669 -0.000657320 4 6 -0.000017237 -0.000202044 -0.000532263 5 1 -0.000052629 -0.000001662 -0.000027696 6 1 -0.000023290 -0.000022142 -0.000158975 7 6 -0.000515198 -0.000005556 -0.000185121 8 6 -0.000185519 -0.000028469 0.000042808 9 1 0.000000646 -0.000017440 -0.000048440 10 6 -0.000600756 0.000208974 0.000910551 11 6 -0.000761897 0.000143890 0.000867712 12 1 -0.000002186 -0.000000828 0.000005566 13 1 -0.000046713 0.000027650 0.000147022 14 1 -0.000072528 0.000038368 0.000144794 15 1 -0.000039231 -0.000118664 -0.000090318 16 1 -0.000022447 -0.000016352 -0.000040036 17 8 0.000277424 -0.000126655 -0.000334073 18 8 0.000343560 0.000821256 0.001805280 19 16 0.001975393 0.000239617 0.000119762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975393 RMS 0.000502153 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79945 # 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 0.749960 -1.066491 0.780835 2 6 0 -0.624003 -0.638750 0.431560 3 6 0 -0.873641 0.745352 0.311807 4 6 0 0.274710 1.685848 0.553044 5 1 0 -1.452263 -2.627730 0.235539 6 1 0 0.900001 -2.159285 0.759078 7 6 0 -1.637437 -1.560022 0.136652 8 6 0 -2.129314 1.193397 -0.107837 9 1 0 0.055980 2.734679 0.267384 10 6 0 -3.130588 0.268383 -0.419874 11 6 0 -2.884693 -1.103137 -0.296612 12 1 0 -2.324795 2.260472 -0.207364 13 1 0 -4.102814 0.617418 -0.763983 14 1 0 -3.667908 -1.819473 -0.542592 15 1 0 1.041472 -0.763774 1.805012 16 1 0 0.626295 1.664485 1.602298 17 8 0 1.359781 1.344912 -0.316450 18 8 0 3.206084 -0.426820 0.028189 19 16 0 1.846090 -0.277925 -0.476799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480787 0.000000 3 C 2.477669 1.411524 0.000000 4 C 2.802342 2.495235 1.503807 0.000000 5 H 2.754015 2.163442 3.423201 4.657274 0.000000 6 H 1.103260 2.177587 3.432605 3.901088 2.454930 7 C 2.521549 1.400985 2.434916 3.790166 1.088149 8 C 3.766571 2.431804 1.397698 2.541378 3.895808 9 H 3.897965 3.445193 2.196267 1.108824 5.570569 10 C 4.275774 2.798356 2.420055 3.814685 3.410837 11 C 3.791166 2.420043 2.798467 4.299090 2.158570 12 H 4.636738 3.421462 2.161244 2.768725 4.985177 13 H 5.363900 3.887081 3.406060 4.694551 4.307604 14 H 4.672900 3.407115 3.887963 5.388128 2.483515 15 H 1.107047 2.162361 2.859157 2.855870 3.486587 16 H 2.854527 2.870325 2.181738 1.106798 4.961003 17 O 2.718599 2.903418 2.396320 1.431656 4.898384 18 O 2.647301 3.857097 4.254243 3.651273 5.156278 19 S 1.845259 2.656439 3.010968 2.717759 4.111951 6 7 8 9 10 6 H 0.000000 7 C 2.680507 0.000000 8 C 4.600953 2.807675 0.000000 9 H 4.990492 4.618355 2.700343 0.000000 10 C 4.850685 2.425343 1.398416 4.087683 0.000000 11 C 4.068641 1.397180 2.424933 4.867697 1.398830 12 H 5.555859 3.897048 1.089388 2.473529 2.159370 13 H 5.920975 3.410348 2.158003 4.779338 1.088788 14 H 4.761891 2.156733 3.410817 5.938325 2.159379 15 H 1.749698 3.254840 4.188483 3.946475 4.839581 16 H 3.925195 4.203576 3.277174 1.803488 4.489148 17 O 3.694259 4.198483 3.498609 1.993041 4.618769 18 O 2.975509 4.975501 5.577641 4.469390 6.390421 19 S 2.441719 3.762320 4.254968 3.582469 5.006896 11 12 13 14 15 11 C 0.000000 12 H 3.411058 0.000000 13 H 2.159297 2.484109 0.000000 14 H 1.089527 4.308397 2.485276 0.000000 15 H 4.466180 4.952521 5.913636 5.366935 0.000000 16 H 4.857225 3.512693 5.390742 5.931163 2.471822 17 O 4.899888 3.798191 5.528967 5.944925 3.008068 18 O 6.136813 6.153670 7.425494 7.036835 2.820671 19 S 4.805595 4.890024 6.022754 5.725807 2.467817 16 17 18 19 16 H 0.000000 17 O 2.078875 0.000000 18 O 3.675145 2.581984 0.000000 19 S 3.095723 1.701707 1.458344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892347 0.7184120 0.5905024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703763112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758257081542E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=9.57D-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 -0.000086061 -0.000474338 -0.001039460 2 6 -0.000113031 -0.000204545 -0.000796765 3 6 -0.000038906 -0.000157828 -0.000561269 4 6 -0.000009181 -0.000185197 -0.000498788 5 1 -0.000046201 -0.000000736 -0.000029161 6 1 -0.000021430 -0.000015786 -0.000151808 7 6 -0.000455475 0.000002550 -0.000189781 8 6 -0.000182493 -0.000017370 0.000104931 9 1 0.000000719 -0.000015287 -0.000043401 10 6 -0.000539910 0.000195512 0.000854088 11 6 -0.000665493 0.000135400 0.000771126 12 1 -0.000004287 0.000000166 0.000014074 13 1 -0.000040787 0.000025044 0.000136252 14 1 -0.000062549 0.000034344 0.000126954 15 1 -0.000034620 -0.000112297 -0.000089328 16 1 -0.000013101 -0.000016114 -0.000038513 17 8 0.000164971 -0.000146967 -0.000453222 18 8 0.000259388 0.000707202 0.001770541 19 16 0.001888447 0.000246249 0.000113529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888447 RMS 0.000472417 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802526 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06866 # 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 0.748659 -1.072407 0.767445 2 6 0 -0.625115 -0.641055 0.421591 3 6 0 -0.873801 0.743377 0.305096 4 6 0 0.274669 1.683537 0.546661 5 1 0 -1.458640 -2.628407 0.230969 6 1 0 0.896948 -2.165357 0.736202 7 6 0 -1.642734 -1.560308 0.134225 8 6 0 -2.131601 1.193615 -0.106080 9 1 0 0.056007 2.732414 0.260950 10 6 0 -3.137509 0.270702 -0.409028 11 6 0 -2.893237 -1.101246 -0.287189 12 1 0 -2.325651 2.261053 -0.204599 13 1 0 -4.112065 0.621594 -0.744507 14 1 0 -3.680242 -1.816147 -0.525049 15 1 0 1.037331 -0.779742 1.795590 16 1 0 0.624886 1.662017 1.596427 17 8 0 1.360899 1.343408 -0.321378 18 8 0 3.209108 -0.420313 0.045740 19 16 0 1.854828 -0.276678 -0.476493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480857 0.000000 3 C 2.478552 1.411407 0.000000 4 C 2.805110 2.495793 1.503741 0.000000 5 H 2.753382 2.163485 3.422931 4.657991 0.000000 6 H 1.103406 2.176959 3.432512 3.903478 2.453257 7 C 2.521464 1.401126 2.434630 3.790656 1.088156 8 C 3.767467 2.431862 1.397798 2.540911 3.895424 9 H 3.900380 3.445290 2.196078 1.108867 5.570767 10 C 4.276720 2.798813 2.420283 3.814761 3.410723 11 C 3.791634 2.420438 2.798492 4.299528 2.158419 12 H 4.637695 3.421427 2.161249 2.767595 4.984801 13 H 5.364912 3.887529 3.406296 4.694493 4.307518 14 H 4.673207 3.407458 3.887984 5.388662 2.483313 15 H 1.107278 2.161211 2.862497 2.865175 3.477855 16 H 2.860001 2.871739 2.181169 1.106853 4.961179 17 O 2.719658 2.904195 2.397163 1.431459 4.902061 18 O 2.645731 3.858919 4.253420 3.645277 5.166997 19 S 1.845041 2.662601 3.016092 2.717755 4.124343 6 7 8 9 10 6 H 0.000000 7 C 2.679262 0.000000 8 C 4.600461 2.807282 0.000000 9 H 4.992114 4.618359 2.699674 0.000000 10 C 4.850029 2.425299 1.398355 4.087473 0.000000 11 C 4.067574 1.397170 2.424722 4.867796 1.398841 12 H 5.555479 3.896662 1.089396 2.472087 2.159259 13 H 5.920287 3.410346 2.158016 4.779051 1.088774 14 H 4.760606 2.156742 3.410645 5.938582 2.159389 15 H 1.749839 3.248410 4.189585 3.956432 4.836638 16 H 3.932276 4.202798 3.273553 1.803572 4.484777 17 O 3.693935 4.202494 3.502335 1.992784 4.625371 18 O 2.977918 4.984755 5.581307 4.464084 6.400302 19 S 2.440342 3.775397 4.265042 3.582487 5.022709 11 12 13 14 15 11 C 0.000000 12 H 3.410868 0.000000 13 H 2.159365 2.484069 0.000000 14 H 1.089514 4.308267 2.485400 0.000000 15 H 4.459898 4.955486 5.910339 5.358638 0.000000 16 H 4.853948 3.508306 5.385272 5.927261 2.484344 17 O 4.906646 3.800837 5.536550 5.952931 3.015629 18 O 6.149237 6.155156 7.437044 7.052467 2.812077 19 S 4.822849 4.898001 6.040077 5.745375 2.466523 16 17 18 19 16 H 0.000000 17 O 2.078751 0.000000 18 O 3.663186 2.580962 0.000000 19 S 3.093266 1.700796 1.458572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982724 0.7161239 0.5885004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953719570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760689045557E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=9.77D-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 -0.000071890 -0.000436581 -0.000979041 2 6 -0.000099948 -0.000177945 -0.000728071 3 6 -0.000044097 -0.000136572 -0.000479410 4 6 0.000001794 -0.000170440 -0.000471525 5 1 -0.000040621 0.000000043 -0.000031227 6 1 -0.000019950 -0.000010785 -0.000143751 7 6 -0.000402299 0.000008320 -0.000199092 8 6 -0.000174070 -0.000007413 0.000157645 9 1 0.000001157 -0.000013638 -0.000039587 10 6 -0.000484808 0.000184691 0.000805519 11 6 -0.000580757 0.000128910 0.000682417 12 1 -0.000005386 0.000000932 0.000021358 13 1 -0.000035345 0.000022832 0.000127353 14 1 -0.000054213 0.000030726 0.000110759 15 1 -0.000030904 -0.000106048 -0.000087296 16 1 -0.000005231 -0.000015452 -0.000037609 17 8 0.000079063 -0.000168099 -0.000546703 18 8 0.000180274 0.000636998 0.001722977 19 16 0.001787230 0.000229521 0.000115285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787230 RMS 0.000445334 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011453188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33788 # 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 0.747442 -1.078216 0.754048 2 6 0 -0.626158 -0.643210 0.411872 3 6 0 -0.874014 0.741547 0.299007 4 6 0 0.274803 1.681270 0.540214 5 1 0 -1.464526 -2.629003 0.225753 6 1 0 0.893950 -2.171235 0.713175 7 6 0 -1.647679 -1.560514 0.131490 8 6 0 -2.133946 1.193939 -0.103551 9 1 0 0.056155 2.730220 0.254645 10 6 0 -3.144119 0.273067 -0.398105 11 6 0 -2.901223 -1.099326 -0.278331 12 1 0 -2.326763 2.261743 -0.200565 13 1 0 -4.120902 0.625772 -0.725053 14 1 0 -3.691685 -1.812828 -0.508755 15 1 0 1.033475 -0.795755 1.786025 16 1 0 0.624568 1.659507 1.590166 17 8 0 1.361274 1.341609 -0.327479 18 8 0 3.211612 -0.413965 0.063919 19 16 0 1.863562 -0.275480 -0.476166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480909 0.000000 3 C 2.479460 1.411285 0.000000 4 C 2.807824 2.496280 1.503676 0.000000 5 H 2.752606 2.163533 3.422671 4.658606 0.000000 6 H 1.103551 2.176321 3.432424 3.905772 2.451437 7 C 2.521268 1.401272 2.434359 3.791062 1.088164 8 C 3.768363 2.431913 1.397905 2.540472 3.895055 9 H 3.902752 3.445331 2.195906 1.108897 5.570869 10 C 4.277578 2.799242 2.420499 3.814775 3.410607 11 C 3.791966 2.420814 2.798519 4.299869 2.158266 12 H 4.638680 3.421387 2.161261 2.766559 4.984436 13 H 5.365826 3.887949 3.406520 4.694379 4.307427 14 H 4.673347 3.407788 3.888005 5.389071 2.483119 15 H 1.107509 2.160081 2.865840 2.874592 3.469188 16 H 2.865191 2.873186 2.180709 1.106891 4.961578 17 O 2.720670 2.904485 2.397723 1.431322 4.904791 18 O 2.643793 3.860324 4.252389 3.638916 5.176761 19 S 1.844867 2.668809 3.021516 2.717729 4.136174 6 7 8 9 10 6 H 0.000000 7 C 2.677913 0.000000 8 C 4.599956 2.806904 0.000000 9 H 4.993637 4.618292 2.699076 0.000000 10 C 4.849284 2.425247 1.398290 4.087229 0.000000 11 C 4.066376 1.397147 2.424526 4.867810 1.398859 12 H 5.555107 3.896288 1.089402 2.470827 2.159149 13 H 5.919501 3.410329 2.158025 4.778736 1.088761 14 H 4.759162 2.156742 3.410482 5.938719 2.159405 15 H 1.749977 3.242056 4.190697 3.966457 4.833746 16 H 3.939069 4.202306 3.270295 1.803645 4.480897 17 O 3.693430 4.205564 3.505498 1.992598 4.630911 18 O 2.980116 4.993180 5.584657 4.458608 6.409430 19 S 2.438968 3.788056 4.275290 3.582602 5.038240 11 12 13 14 15 11 C 0.000000 12 H 3.410695 0.000000 13 H 2.159431 2.484033 0.000000 14 H 1.089501 4.308147 2.485515 0.000000 15 H 4.453714 4.958431 5.907102 5.350476 0.000000 16 H 4.851149 3.504249 5.380365 5.923903 2.496773 17 O 4.912174 3.803206 5.542990 5.959508 3.023686 18 O 6.160650 6.156538 7.447771 7.066844 2.802801 19 S 4.839528 4.906351 6.057062 5.764137 2.465205 16 17 18 19 16 H 0.000000 17 O 2.078739 0.000000 18 O 3.649864 2.580500 0.000000 19 S 3.090146 1.699817 1.458804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069647 0.7139645 0.5866227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272410526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000371 -0.000201 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762972589541E-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 -0.000060357 -0.000404575 -0.000917496 2 6 -0.000087615 -0.000155720 -0.000666591 3 6 -0.000045482 -0.000119030 -0.000409369 4 6 0.000013658 -0.000157791 -0.000448386 5 1 -0.000035879 0.000000765 -0.000033425 6 1 -0.000018717 -0.000006853 -0.000135345 7 6 -0.000355780 0.000012569 -0.000209875 8 6 -0.000162465 0.000001313 0.000201496 9 1 0.000001792 -0.000012386 -0.000036630 10 6 -0.000435207 0.000175600 0.000762266 11 6 -0.000507020 0.000124060 0.000601956 12 1 -0.000005769 0.000001450 0.000027467 13 1 -0.000030383 0.000020916 0.000119713 14 1 -0.000047238 0.000027556 0.000096244 15 1 -0.000027898 -0.000099994 -0.000084584 16 1 0.000001289 -0.000014579 -0.000037132 17 8 0.000012711 -0.000189150 -0.000618184 18 8 0.000108868 0.000595518 0.001665479 19 16 0.001681491 0.000200330 0.000122397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681491 RMS 0.000420548 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012133339 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60711 # 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 0.746296 -1.083940 0.740737 2 6 0 -0.627127 -0.645239 0.402407 3 6 0 -0.874244 0.739842 0.293502 4 6 0 0.275131 1.679040 0.533695 5 1 0 -1.469955 -2.629531 0.219853 6 1 0 0.890990 -2.176938 0.690170 7 6 0 -1.652284 -1.560647 0.128423 8 6 0 -2.136300 1.194364 -0.100293 9 1 0 0.056452 2.728080 0.248401 10 6 0 -3.150411 0.275486 -0.387114 11 6 0 -2.908674 -1.097371 -0.270055 12 1 0 -2.328047 2.262544 -0.195327 13 1 0 -4.129326 0.629976 -0.705600 14 1 0 -3.702289 -1.809504 -0.493719 15 1 0 1.029853 -0.811758 1.776402 16 1 0 0.625277 1.657002 1.583537 17 8 0 1.361006 1.339493 -0.334641 18 8 0 3.213591 -0.407584 0.082578 19 16 0 1.872220 -0.274394 -0.475792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480951 0.000000 3 C 2.480393 1.411161 0.000000 4 C 2.810502 2.496713 1.503612 0.000000 5 H 2.751716 2.163585 3.422421 4.659142 0.000000 6 H 1.103693 2.175680 3.432346 3.907983 2.449510 7 C 2.520985 1.401423 2.434100 3.791404 1.088171 8 C 3.769265 2.431964 1.398016 2.540049 3.894699 9 H 3.905096 3.445327 2.195751 1.108918 5.570882 10 C 4.278365 2.799650 2.420702 3.814733 3.410493 11 C 3.792188 2.421175 2.798545 4.300127 2.158110 12 H 4.639693 3.421347 2.161276 2.765589 4.984084 13 H 5.366665 3.888349 3.406734 4.694213 4.307331 14 H 4.673354 3.408105 3.888022 5.389377 2.482930 15 H 1.107740 2.158975 2.869153 2.884094 3.460662 16 H 2.870143 2.874699 2.180353 1.106913 4.962257 17 O 2.721641 2.904319 2.398018 1.431232 4.906623 18 O 2.641623 3.861332 4.251056 3.632087 5.185701 19 S 1.844725 2.674975 3.027136 2.717657 4.147375 6 7 8 9 10 6 H 0.000000 7 C 2.676492 0.000000 8 C 4.599455 2.806540 0.000000 9 H 4.995079 4.618154 2.698524 0.000000 10 C 4.848488 2.425190 1.398222 4.086938 0.000000 11 C 4.065088 1.397114 2.424341 4.867735 1.398883 12 H 5.554754 3.895928 1.089406 2.469707 2.159042 13 H 5.918657 3.410302 2.158028 4.778378 1.088748 14 H 4.757605 2.156736 3.410327 5.938732 2.159425 15 H 1.750114 3.235819 4.191781 3.976525 4.830890 16 H 3.945606 4.202131 3.267357 1.803707 4.477485 17 O 3.692755 4.207749 3.508151 1.992480 4.635487 18 O 2.982324 5.000839 5.587576 4.452799 6.417765 19 S 2.437612 3.800217 4.285612 3.582781 5.053419 11 12 13 14 15 11 C 0.000000 12 H 3.410533 0.000000 13 H 2.159494 2.484002 0.000000 14 H 1.089488 4.308034 2.485622 0.000000 15 H 4.447646 4.961304 5.903902 5.342482 0.000000 16 H 4.848833 3.500451 5.375982 5.921105 2.509114 17 O 4.916568 3.805330 5.548402 5.964766 3.032168 18 O 6.171085 6.157643 7.457626 7.080035 2.793046 19 S 4.855571 4.914972 6.073652 5.782043 2.463883 16 17 18 19 16 H 0.000000 17 O 2.078826 0.000000 18 O 3.635212 2.580392 0.000000 19 S 3.086421 1.698792 1.459039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153179 0.7119376 0.5848740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662597583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765123468195E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-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 -0.000050775 -0.000376961 -0.000857168 2 6 -0.000076333 -0.000137020 -0.000611463 3 6 -0.000044455 -0.000104548 -0.000349444 4 6 0.000025239 -0.000146971 -0.000428085 5 1 -0.000031890 0.000001476 -0.000035443 6 1 -0.000017646 -0.000003747 -0.000126985 7 6 -0.000315527 0.000015757 -0.000220067 8 6 -0.000149166 0.000008679 0.000237002 9 1 0.000002505 -0.000011433 -0.000034288 10 6 -0.000390636 0.000167535 0.000722755 11 6 -0.000443196 0.000120305 0.000529853 12 1 -0.000005652 0.000001721 0.000032465 13 1 -0.000025886 0.000019210 0.000112939 14 1 -0.000041385 0.000024820 0.000083388 15 1 -0.000025434 -0.000094208 -0.000081481 16 1 0.000006590 -0.000013610 -0.000036940 17 8 -0.000038463 -0.000208967 -0.000670498 18 8 0.000045548 0.000571789 0.001601035 19 16 0.001576563 0.000166171 0.000132425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601035 RMS 0.000397791 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012826623 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87635 # 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 0.745214 -1.089592 0.727578 2 6 0 -0.628019 -0.647159 0.393197 3 6 0 -0.874464 0.738243 0.288540 4 6 0 0.275658 1.676843 0.527100 5 1 0 -1.474969 -2.629996 0.213273 6 1 0 0.888055 -2.182480 0.667300 7 6 0 -1.656569 -1.560714 0.125023 8 6 0 -2.138621 1.194884 -0.096361 9 1 0 0.056910 2.725978 0.242165 10 6 0 -3.156384 0.277960 -0.376065 11 6 0 -2.915622 -1.095377 -0.262353 12 1 0 -2.329433 2.263448 -0.188968 13 1 0 -4.137343 0.634213 -0.686145 14 1 0 -3.712115 -1.806168 -0.479913 15 1 0 1.026424 -0.827716 1.766778 16 1 0 0.626930 1.654540 1.576569 17 8 0 1.360184 1.337053 -0.342745 18 8 0 3.215050 -0.401045 0.101591 19 16 0 1.880755 -0.273455 -0.475355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480988 0.000000 3 C 2.481349 1.411038 0.000000 4 C 2.813154 2.497108 1.503549 0.000000 5 H 2.750739 2.163640 3.422179 4.659618 0.000000 6 H 1.103830 2.175046 3.432282 3.910123 2.447508 7 C 2.520632 1.401575 2.433851 3.791693 1.088178 8 C 3.770173 2.432017 1.398128 2.539632 3.894357 9 H 3.907424 3.445286 2.195609 1.108929 5.570812 10 C 4.279099 2.800042 2.420892 3.814642 3.410379 11 C 3.792324 2.421523 2.798566 4.300315 2.157953 12 H 4.640731 3.421309 2.161295 2.764662 4.983743 13 H 5.367446 3.888733 3.406935 4.693998 4.307232 14 H 4.673253 3.408411 3.888034 5.389598 2.482745 15 H 1.107970 2.157895 2.872419 2.893659 3.452327 16 H 2.874898 2.876298 2.180092 1.106921 4.963245 17 O 2.722570 2.903732 2.398071 1.431183 4.907619 18 O 2.639327 3.861966 4.249359 3.624734 5.193936 19 S 1.844608 2.681042 3.032870 2.717520 4.157929 6 7 8 9 10 6 H 0.000000 7 C 2.675027 0.000000 8 C 4.598971 2.806190 0.000000 9 H 4.996449 4.617950 2.698000 0.000000 10 C 4.847666 2.425130 1.398150 4.086595 0.000000 11 C 4.063744 1.397074 2.424165 4.867570 1.398911 12 H 5.554431 3.895580 1.089410 2.468692 2.158938 13 H 5.917787 3.410269 2.158028 4.777970 1.088736 14 H 4.755973 2.156725 3.410177 5.938627 2.159447 15 H 1.750253 3.229721 4.192816 3.986621 4.828062 16 H 3.951921 4.202286 3.264698 1.803757 4.474507 17 O 3.691911 4.209116 3.510349 1.992425 4.639199 18 O 2.984701 5.007799 5.589988 4.446559 6.425291 19 S 2.436286 3.811843 4.295933 3.582994 5.068203 11 12 13 14 15 11 C 0.000000 12 H 3.410382 0.000000 13 H 2.159556 2.483974 0.000000 14 H 1.089475 4.307926 2.485721 0.000000 15 H 4.441706 4.964072 5.900725 5.334674 0.000000 16 H 4.846995 3.496852 5.372080 5.918862 2.521382 17 O 4.919928 3.807246 5.552901 5.968824 3.041004 18 O 6.180590 6.158346 7.466590 7.092117 2.782980 19 S 4.870951 4.923776 6.089811 5.799088 2.462569 16 17 18 19 16 H 0.000000 17 O 2.078996 0.000000 18 O 3.619303 2.580494 0.000000 19 S 3.082147 1.697739 1.459276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233386 0.7100419 0.5832540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123894957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767154651178E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.000042713 -0.000352795 -0.000799524 2 6 -0.000066190 -0.000121241 -0.000562043 3 6 -0.000041871 -0.000092520 -0.000298373 4 6 0.000035827 -0.000137597 -0.000409815 5 1 -0.000028555 0.000002191 -0.000037088 6 1 -0.000016679 -0.000001255 -0.000118930 7 6 -0.000280854 0.000018162 -0.000228387 8 6 -0.000135075 0.000014593 0.000264750 9 1 0.000003215 -0.000010704 -0.000032406 10 6 -0.000350594 0.000159921 0.000685993 11 6 -0.000388148 0.000117210 0.000465997 12 1 -0.000005193 0.000001765 0.000036410 13 1 -0.000021822 0.000017644 0.000106785 14 1 -0.000036448 0.000022485 0.000072129 15 1 -0.000023384 -0.000088756 -0.000078220 16 1 0.000010787 -0.000012601 -0.000036911 17 8 -0.000077283 -0.000226522 -0.000705946 18 8 -0.000010040 0.000558136 0.001532186 19 16 0.001475019 0.000131884 0.000143393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532186 RMS 0.000376773 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013528185 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14561 # 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 0.744188 -1.095188 0.714605 2 6 0 -0.628837 -0.648989 0.384233 3 6 0 -0.874654 0.736735 0.284073 4 6 0 0.276380 1.674674 0.520429 5 1 0 -1.479617 -2.630404 0.206051 6 1 0 0.885142 -2.187876 0.644632 7 6 0 -1.660562 -1.560721 0.121306 8 6 0 -2.140880 1.195487 -0.091816 9 1 0 0.057533 2.723902 0.235894 10 6 0 -3.162044 0.280487 -0.364975 11 6 0 -2.922104 -1.093344 -0.255202 12 1 0 -2.330863 2.264443 -0.181591 13 1 0 -4.144959 0.638486 -0.666696 14 1 0 -3.721232 -1.802816 -0.467274 15 1 0 1.023156 -0.843610 1.757192 16 1 0 0.629433 1.652150 1.569292 17 8 0 1.358894 1.334294 -0.351664 18 8 0 3.215996 -0.394272 0.120847 19 16 0 1.889138 -0.272679 -0.474842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481025 0.000000 3 C 2.482327 1.410918 0.000000 4 C 2.815792 2.497474 1.503487 0.000000 5 H 2.749696 2.163697 3.421943 4.660049 0.000000 6 H 1.103962 2.174422 3.432235 3.912201 2.445459 7 C 2.520228 1.401729 2.433608 3.791942 1.088185 8 C 3.771091 2.432075 1.398240 2.539214 3.894026 9 H 3.909745 3.445214 2.195478 1.108933 5.570665 10 C 4.279793 2.800425 2.421070 3.814506 3.410267 11 C 3.792391 2.421860 2.798582 4.300445 2.157794 12 H 4.641791 3.421277 2.161314 2.763761 4.983414 13 H 5.368182 3.889108 3.407126 4.693739 4.307131 14 H 4.673067 3.408708 3.888039 5.389749 2.482561 15 H 1.108197 2.156843 2.875631 2.903276 3.444205 16 H 2.879500 2.877993 2.179919 1.106918 4.964553 17 O 2.723449 2.902762 2.397910 1.431168 4.907853 18 O 2.636980 3.862251 4.247262 3.616842 5.201569 19 S 1.844510 2.686972 3.038654 2.717304 4.167853 6 7 8 9 10 6 H 0.000000 7 C 2.673537 0.000000 8 C 4.598512 2.805853 0.000000 9 H 4.997756 4.617680 2.697492 0.000000 10 C 4.846838 2.425070 1.398077 4.086195 0.000000 11 C 4.062366 1.397028 2.423996 4.867317 1.398941 12 H 5.554141 3.895244 1.089413 2.467758 2.158836 13 H 5.916909 3.410232 2.158025 4.777506 1.088724 14 H 4.754292 2.156710 3.410030 5.938407 2.159469 15 H 1.750397 3.223773 4.193790 3.996738 4.825255 16 H 3.958053 4.202770 3.262277 1.803794 4.471928 17 O 3.690898 4.209742 3.512151 1.992429 4.642151 18 O 2.987347 5.014122 5.591840 4.439835 6.432007 19 S 2.434997 3.822933 4.306189 3.583213 5.082569 11 12 13 14 15 11 C 0.000000 12 H 3.410238 0.000000 13 H 2.159615 2.483950 0.000000 14 H 1.089463 4.307823 2.485813 0.000000 15 H 4.435896 4.966721 5.897563 5.327058 0.000000 16 H 4.845609 3.493400 5.368610 5.917150 2.533602 17 O 4.922365 3.808990 5.556598 5.971809 3.050125 18 O 6.189215 6.158561 7.474655 7.103169 2.772737 19 S 4.885671 4.932686 6.105518 5.815293 2.461273 16 17 18 19 16 H 0.000000 17 O 2.079235 0.000000 18 O 3.602241 2.580705 0.000000 19 S 3.077387 1.696672 1.459514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310324 0.7082729 0.5817595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653783454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769076625438E-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 -0.000035823 -0.000331389 -0.000745433 2 6 -0.000057173 -0.000107889 -0.000517692 3 6 -0.000038294 -0.000082495 -0.000255172 4 6 0.000045024 -0.000129299 -0.000393043 5 1 -0.000025767 0.000002905 -0.000038264 6 1 -0.000015785 0.000000801 -0.000111329 7 6 -0.000251064 0.000019966 -0.000234177 8 6 -0.000120793 0.000019037 0.000285318 9 1 0.000003866 -0.000010134 -0.000030885 10 6 -0.000314586 0.000152412 0.000651349 11 6 -0.000340751 0.000114399 0.000410089 12 1 -0.000004504 0.000001609 0.000039365 13 1 -0.000018154 0.000016173 0.000101093 14 1 -0.000032250 0.000020504 0.000062381 15 1 -0.000021660 -0.000083670 -0.000074977 16 1 0.000013993 -0.000011570 -0.000036941 17 8 -0.000105722 -0.000241079 -0.000726505 18 8 -0.000058947 0.000549426 0.001460569 19 16 0.001378390 0.000100291 0.000154253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460569 RMS 0.000357198 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014251755 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41487 # 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 0.743214 -1.100739 0.701833 2 6 0 -0.629580 -0.650742 0.375504 3 6 0 -0.874797 0.735302 0.280048 4 6 0 0.277286 1.672534 0.513681 5 1 0 -1.483948 -2.630760 0.198243 6 1 0 0.882246 -2.193138 0.622189 7 6 0 -1.664292 -1.560674 0.117299 8 6 0 -2.143051 1.196162 -0.086727 9 1 0 0.058316 2.721841 0.229547 10 6 0 -3.167401 0.283060 -0.353857 11 6 0 -2.928160 -1.091276 -0.248560 12 1 0 -2.332289 2.265515 -0.173304 13 1 0 -4.152187 0.642789 -0.647262 14 1 0 -3.729713 -1.799448 -0.455710 15 1 0 1.020023 -0.859439 1.747659 16 1 0 0.632679 1.649859 1.561737 17 8 0 1.357217 1.331232 -0.361274 18 8 0 3.216439 -0.387226 0.140261 19 16 0 1.897351 -0.272064 -0.474251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481065 0.000000 3 C 2.483326 1.410801 0.000000 4 C 2.818427 2.497821 1.503424 0.000000 5 H 2.748603 2.163755 3.421714 4.660449 0.000000 6 H 1.104087 2.173812 3.432204 3.914226 2.443382 7 C 2.519783 1.401882 2.433370 3.792159 1.088191 8 C 3.772016 2.432140 1.398350 2.538790 3.893707 9 H 3.912065 3.445115 2.195356 1.108930 5.570448 10 C 4.280455 2.800801 2.421237 3.814332 3.410157 11 C 3.792403 2.422188 2.798591 4.300528 2.157635 12 H 4.642871 3.421252 2.161334 2.762871 4.983096 13 H 5.368882 3.889477 3.407307 4.693441 4.307029 14 H 4.672813 3.408998 3.888038 5.389844 2.482377 15 H 1.108423 2.155819 2.878789 2.912945 3.436297 16 H 2.883997 2.879793 2.179822 1.106905 4.966178 17 O 2.724276 2.901453 2.397565 1.431183 4.907409 18 O 2.634636 3.862208 4.244741 3.608417 5.208689 19 S 1.844426 2.692743 3.044431 2.716999 4.177185 6 7 8 9 10 6 H 0.000000 7 C 2.672037 0.000000 8 C 4.598080 2.805526 0.000000 9 H 4.999004 4.617348 2.696988 0.000000 10 C 4.846015 2.425011 1.398001 4.085739 0.000000 11 C 4.060972 1.396978 2.423831 4.866979 1.398972 12 H 5.553885 3.894919 1.089415 2.466883 2.158736 13 H 5.916038 3.410194 2.158019 4.776985 1.088712 14 H 4.752581 2.156691 3.409885 5.938080 2.159492 15 H 1.750548 3.217973 4.194700 4.006883 4.822468 16 H 3.964045 4.203569 3.260054 1.803821 4.469704 17 O 3.689713 4.209711 3.513617 1.992488 4.644448 18 O 2.990323 5.019865 5.593101 4.432608 6.437923 19 S 2.433751 3.833503 4.316331 3.583413 5.096506 11 12 13 14 15 11 C 0.000000 12 H 3.410099 0.000000 13 H 2.159673 2.483930 0.000000 14 H 1.089452 4.307722 2.485899 0.000000 15 H 4.430213 4.969249 5.894412 5.319628 0.000000 16 H 4.844643 3.490048 5.365520 5.915933 2.545816 17 O 4.923993 3.810600 5.559611 5.973854 3.059468 18 O 6.197013 6.158226 7.481830 7.113268 2.762419 19 S 4.899755 4.941633 6.120768 5.830703 2.460000 16 17 18 19 16 H 0.000000 17 O 2.079531 0.000000 18 O 3.584149 2.580957 0.000000 19 S 3.072203 1.695602 1.459753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384056 0.7066246 0.5803851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248369721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770897587831E-01 A.U. after 14 cycles NFock= 13 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=1.25D-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 -0.000029850 -0.000312205 -0.000695239 2 6 -0.000049227 -0.000096519 -0.000477834 3 6 -0.000034135 -0.000074155 -0.000218958 4 6 0.000052619 -0.000121751 -0.000377393 5 1 -0.000023433 0.000003598 -0.000038939 6 1 -0.000014944 0.000002570 -0.000104248 7 6 -0.000225529 0.000021308 -0.000237168 8 6 -0.000106739 0.000022056 0.000299262 9 1 0.000004422 -0.000009669 -0.000029645 10 6 -0.000282137 0.000144855 0.000618400 11 6 -0.000299916 0.000111554 0.000361650 12 1 -0.000003673 0.000001286 0.000041411 13 1 -0.000014846 0.000014774 0.000095761 14 1 -0.000028646 0.000018829 0.000054035 15 1 -0.000020190 -0.000078950 -0.000071877 16 1 0.000016308 -0.000010527 -0.000036927 17 8 -0.000125299 -0.000252139 -0.000733966 18 8 -0.000101721 0.000542276 0.001387428 19 16 0.001286934 0.000072808 0.000164245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387428 RMS 0.000338743 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015004782 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68414 # 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 0.742287 -1.106258 0.689256 2 6 0 -0.630253 -0.652431 0.366989 3 6 0 -0.874883 0.733928 0.276407 4 6 0 0.278362 1.670421 0.506854 5 1 0 -1.488011 -2.631066 0.189919 6 1 0 0.879367 -2.198278 0.599964 7 6 0 -1.667790 -1.560578 0.113037 8 6 0 -2.145118 1.196892 -0.081164 9 1 0 0.059248 2.719788 0.223087 10 6 0 -3.172468 0.285667 -0.342721 11 6 0 -2.933832 -1.089177 -0.242378 12 1 0 -2.333672 2.266647 -0.164222 13 1 0 -4.159043 0.647113 -0.627848 14 1 0 -3.737630 -1.796064 -0.445112 15 1 0 1.017001 -0.875217 1.738183 16 1 0 0.636560 1.647692 1.553932 17 8 0 1.355234 1.327889 -0.371450 18 8 0 3.216392 -0.379891 0.159760 19 16 0 1.905387 -0.271600 -0.473578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481109 0.000000 3 C 2.484344 1.410688 0.000000 4 C 2.821071 2.498156 1.503362 0.000000 5 H 2.747472 2.163815 3.421489 4.660826 0.000000 6 H 1.104206 2.173218 3.432188 3.916211 2.441295 7 C 2.519307 1.402036 2.433136 3.792354 1.088198 8 C 3.772950 2.432211 1.398460 2.538355 3.893396 9 H 3.914394 3.444994 2.195241 1.108921 5.570165 10 C 4.281091 2.801174 2.421396 3.814124 3.410049 11 C 3.792372 2.422509 2.798593 4.300572 2.157476 12 H 4.643968 3.421233 2.161353 2.761983 4.982785 13 H 5.369554 3.889842 3.407480 4.693108 4.306926 14 H 4.672503 3.409281 3.888030 5.389893 2.482193 15 H 1.108646 2.154821 2.881902 2.922675 3.428587 16 H 2.888439 2.881703 2.179792 1.106885 4.968108 17 O 2.725046 2.899849 2.397067 1.431223 4.906373 18 O 2.632332 3.861853 4.241784 3.599483 5.215372 19 S 1.844353 2.698343 3.050158 2.716597 4.185983 6 7 8 9 10 6 H 0.000000 7 C 2.670537 0.000000 8 C 4.597676 2.805209 0.000000 9 H 5.000200 4.616958 2.696481 0.000000 10 C 4.845205 2.424953 1.397924 4.085226 0.000000 11 C 4.059573 1.396926 2.423669 4.866560 1.399004 12 H 5.553661 3.894602 1.089416 2.466052 2.158639 13 H 5.915179 3.410154 2.158012 4.776406 1.088701 14 H 4.750855 2.156670 3.409742 5.937651 2.159514 15 H 1.750707 3.212308 4.195551 4.017071 4.819696 16 H 3.969949 4.204664 3.257988 1.803837 4.467784 17 O 3.688353 4.209115 3.514810 1.992595 4.646196 18 O 2.993659 5.025081 5.593754 4.424882 6.443058 19 S 2.432550 3.843588 4.326320 3.583570 5.110018 11 12 13 14 15 11 C 0.000000 12 H 3.409964 0.000000 13 H 2.159729 2.483912 0.000000 14 H 1.089441 4.307624 2.485980 0.000000 15 H 4.424645 4.971666 5.891266 5.312368 0.000000 16 H 4.844056 3.486751 5.362753 5.915164 2.558075 17 O 4.924932 3.812117 5.562054 5.975097 3.068978 18 O 6.204036 6.157300 7.488131 7.122489 2.752106 19 S 4.913240 4.950557 6.135563 5.845378 2.458754 16 17 18 19 16 H 0.000000 17 O 2.079871 0.000000 18 O 3.565157 2.581203 0.000000 19 S 3.066659 1.694539 1.459993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454649 0.7050895 0.5791237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902809028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772623666963E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 -0.000024622 -0.000294804 -0.000648915 2 6 -0.000042273 -0.000086846 -0.000441945 3 6 -0.000029738 -0.000067138 -0.000188935 4 6 0.000058505 -0.000114708 -0.000362530 5 1 -0.000021475 0.000004256 -0.000039113 6 1 -0.000014145 0.000004174 -0.000097691 7 6 -0.000203591 0.000022284 -0.000237333 8 6 -0.000093121 0.000023759 0.000307233 9 1 0.000004861 -0.000009270 -0.000028626 10 6 -0.000252866 0.000137113 0.000586796 11 6 -0.000264700 0.000108526 0.000320070 12 1 -0.000002759 0.000000838 0.000042623 13 1 -0.000011846 0.000013421 0.000090715 14 1 -0.000025521 0.000017405 0.000046966 15 1 -0.000018933 -0.000074585 -0.000069007 16 1 0.000017839 -0.000009473 -0.000036790 17 8 -0.000137263 -0.000259498 -0.000730044 18 8 -0.000139076 0.000534571 0.001313426 19 16 0.001200724 0.000049973 0.000173099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313426 RMS 0.000321123 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015814779 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95342 # 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 0.741403 -1.111758 0.676854 2 6 0 -0.630860 -0.654069 0.358664 3 6 0 -0.874901 0.732601 0.273090 4 6 0 0.279589 1.668336 0.499943 5 1 0 -1.491851 -2.631325 0.181152 6 1 0 0.876504 -2.203308 0.577922 7 6 0 -1.671085 -1.560441 0.108556 8 6 0 -2.147066 1.197663 -0.075196 9 1 0 0.060314 2.717737 0.216479 10 6 0 -3.177261 0.288301 -0.331573 11 6 0 -2.939165 -1.087051 -0.236597 12 1 0 -2.334980 2.267820 -0.154461 13 1 0 -4.165546 0.651448 -0.608452 14 1 0 -3.745056 -1.792668 -0.435356 15 1 0 1.014071 -0.890966 1.728751 16 1 0 0.640965 1.645670 1.545904 17 8 0 1.353019 1.324294 -0.382076 18 8 0 3.215866 -0.372273 0.179293 19 16 0 1.913244 -0.271269 -0.472825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481158 0.000000 3 C 2.485382 1.410579 0.000000 4 C 2.823737 2.498488 1.503299 0.000000 5 H 2.746312 2.163875 3.421268 4.661192 0.000000 6 H 1.104319 2.172639 3.432186 3.918164 2.439207 7 C 2.518805 1.402188 2.432904 3.792534 1.088204 8 C 3.773892 2.432289 1.398567 2.537907 3.893093 9 H 3.916741 3.444854 2.195131 1.108908 5.569823 10 C 4.281708 2.801544 2.421546 3.813887 3.409942 11 C 3.792306 2.422825 2.798589 4.300585 2.157316 12 H 4.645079 3.421222 2.161372 2.761086 4.982481 13 H 5.370201 3.890205 3.407646 4.692742 4.306822 14 H 4.672148 3.409559 3.888016 5.389907 2.482007 15 H 1.108867 2.153847 2.884984 2.932484 3.421046 16 H 2.892879 2.883726 2.179816 1.106860 4.970326 17 O 2.725758 2.897998 2.396449 1.431284 4.904838 18 O 2.630090 3.861202 4.238386 3.590073 5.221678 19 S 1.844287 2.703770 3.055797 2.716096 4.194308 6 7 8 9 10 6 H 0.000000 7 C 2.669043 0.000000 8 C 4.597297 2.804899 0.000000 9 H 5.001349 4.616514 2.695965 0.000000 10 C 4.844409 2.424897 1.397846 4.084657 0.000000 11 C 4.058176 1.396873 2.423508 4.866063 1.399036 12 H 5.553467 3.894292 1.089417 2.465250 2.158542 13 H 5.914337 3.410115 2.158003 4.775768 1.088689 14 H 4.749123 2.156646 3.409599 5.937128 2.159535 15 H 1.750878 3.206758 4.196354 4.027327 4.816936 16 H 3.975814 4.206030 3.256039 1.803843 4.466119 17 O 3.686819 4.208042 3.515793 1.992746 4.647502 18 O 2.997367 5.029815 5.593791 4.416679 6.447435 19 S 2.431393 3.853230 4.336126 3.583664 5.123116 11 12 13 14 15 11 C 0.000000 12 H 3.409831 0.000000 13 H 2.159784 2.483896 0.000000 14 H 1.089431 4.307525 2.486056 0.000000 15 H 4.419176 4.973988 5.888123 5.305254 0.000000 16 H 4.843800 3.483469 5.360249 5.914790 2.570441 17 O 4.925301 3.813579 5.564039 5.975672 3.078613 18 O 6.210336 6.155759 7.493583 7.130901 2.741855 19 S 4.926172 4.959409 6.149918 5.859387 2.457535 16 17 18 19 16 H 0.000000 17 O 2.080242 0.000000 18 O 3.545397 2.581409 0.000000 19 S 3.060820 1.693491 1.460234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522175 0.7036595 0.5779671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611720106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774259216396E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=4.65D-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 -0.000020003 -0.000278808 -0.000606210 2 6 -0.000036206 -0.000078551 -0.000409497 3 6 -0.000025350 -0.000061199 -0.000164325 4 6 0.000062676 -0.000107984 -0.000348164 5 1 -0.000019825 0.000004864 -0.000038815 6 1 -0.000013381 0.000005709 -0.000091624 7 6 -0.000184730 0.000022960 -0.000234815 8 6 -0.000080115 0.000024285 0.000309858 9 1 0.000005169 -0.000008907 -0.000027766 10 6 -0.000226400 0.000129186 0.000556257 11 6 -0.000234212 0.000105169 0.000284664 12 1 -0.000001810 0.000000301 0.000043084 13 1 -0.000009110 0.000012103 0.000085898 14 1 -0.000022780 0.000016179 0.000041032 15 1 -0.000017855 -0.000070542 -0.000066419 16 1 0.000018687 -0.000008415 -0.000036466 17 8 -0.000142741 -0.000263139 -0.000716389 18 8 -0.000171521 0.000525014 0.001238972 19 16 0.001119509 0.000031777 0.000180725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238972 RMS 0.000304090 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016707481 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22270 # 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 0.740557 -1.117251 0.664599 2 6 0 -0.631404 -0.655667 0.350502 3 6 0 -0.874844 0.731308 0.270037 4 6 0 0.280949 1.666282 0.492944 5 1 0 -1.495512 -2.631540 0.172016 6 1 0 0.873654 -2.208237 0.556013 7 6 0 -1.674208 -1.560266 0.103892 8 6 0 -2.148886 1.198461 -0.068891 9 1 0 0.061496 2.715684 0.209690 10 6 0 -3.181798 0.290948 -0.320413 11 6 0 -2.944199 -1.084905 -0.231154 12 1 0 -2.336187 2.269017 -0.144130 13 1 0 -4.171718 0.655783 -0.589068 14 1 0 -3.752058 -1.789260 -0.426315 15 1 0 1.011213 -0.906721 1.719347 16 1 0 0.645788 1.643814 1.537676 17 8 0 1.350641 1.320478 -0.393043 18 8 0 3.214872 -0.364385 0.198819 19 16 0 1.920928 -0.271053 -0.471992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481214 0.000000 3 C 2.486438 1.410474 0.000000 4 C 2.826440 2.498824 1.503237 0.000000 5 H 2.745126 2.163935 3.421051 4.661554 0.000000 6 H 1.104425 2.172075 3.432194 3.920098 2.437127 7 C 2.518283 1.402340 2.432674 3.792706 1.088210 8 C 3.774840 2.432372 1.398673 2.537442 3.892794 9 H 3.919115 3.444698 2.195022 1.108891 5.569426 10 C 4.282307 2.801913 2.421691 3.813622 3.409837 11 C 3.792209 2.423137 2.798581 4.300573 2.157156 12 H 4.646204 3.421216 2.161390 2.760174 4.982183 13 H 5.370827 3.890567 3.407806 4.692345 4.306718 14 H 4.671754 3.409833 3.887998 5.389894 2.481821 15 H 1.109086 2.152895 2.888053 2.942395 3.413635 16 H 2.897366 2.885865 2.179885 1.106832 4.972811 17 O 2.726413 2.895947 2.395742 1.431361 4.902889 18 O 2.627925 3.860271 4.234548 3.580226 5.227660 19 S 1.844225 2.709026 3.061319 2.715492 4.202226 6 7 8 9 10 6 H 0.000000 7 C 2.667562 0.000000 8 C 4.596939 2.804595 0.000000 9 H 5.002454 4.616017 2.695433 0.000000 10 C 4.843630 2.424842 1.397767 4.084032 0.000000 11 C 4.056786 1.396818 2.423348 4.865493 1.399068 12 H 5.553295 3.893988 1.089418 2.464465 2.158446 13 H 5.913510 3.410076 2.157993 4.775071 1.088678 14 H 4.747392 2.156622 3.409456 5.936516 2.159555 15 H 1.751060 3.201298 4.197120 4.037678 4.814185 16 H 3.981694 4.207642 3.254166 1.803843 4.464657 17 O 3.685112 4.206584 3.516625 1.992934 4.648464 18 O 3.001446 5.034109 5.593215 4.408030 6.451082 19 S 2.430279 3.862475 4.345727 3.583682 5.135819 11 12 13 14 15 11 C 0.000000 12 H 3.409698 0.000000 13 H 2.159838 2.483881 0.000000 14 H 1.089422 4.307427 2.486129 0.000000 15 H 4.413785 4.976238 5.884979 5.298254 0.000000 16 H 4.843829 3.480162 5.357948 5.914753 2.582977 17 O 4.925214 3.815022 5.565671 5.975711 3.088335 18 O 6.215962 6.153591 7.498214 7.138570 2.731711 19 S 4.938605 4.968146 6.163851 5.872802 2.456343 16 17 18 19 16 H 0.000000 17 O 2.080635 0.000000 18 O 3.524997 2.581554 0.000000 19 S 3.054745 1.692463 1.460476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586707 0.7023263 0.5769068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369496045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775807151409E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.000015876 -0.000263890 -0.000566744 2 6 -0.000030931 -0.000071383 -0.000379988 3 6 -0.000021175 -0.000056104 -0.000144369 4 6 0.000065196 -0.000101452 -0.000334023 5 1 -0.000018425 0.000005411 -0.000038085 6 1 -0.000012646 0.000007250 -0.000085990 7 6 -0.000168455 0.000023383 -0.000229836 8 6 -0.000067819 0.000023799 0.000307778 9 1 0.000005346 -0.000008560 -0.000027012 10 6 -0.000202412 0.000121078 0.000526527 11 6 -0.000207679 0.000101416 0.000254689 12 1 -0.000000859 -0.000000290 0.000042878 13 1 -0.000006596 0.000010810 0.000081261 14 1 -0.000020351 0.000015099 0.000036094 15 1 -0.000016928 -0.000066775 -0.000064138 16 1 0.000018955 -0.000007361 -0.000035914 17 8 -0.000142786 -0.000263200 -0.000694583 18 8 -0.000199455 0.000512869 0.001164315 19 16 0.001042898 0.000017901 0.000187139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164315 RMS 0.000287450 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017710147 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49200 # 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 0.739746 -1.122749 0.652456 2 6 0 -0.631890 -0.657232 0.342473 3 6 0 -0.874709 0.730040 0.267191 4 6 0 0.282423 1.664260 0.485853 5 1 0 -1.499032 -2.631715 0.162581 6 1 0 0.870818 -2.213074 0.534176 7 6 0 -1.677186 -1.560060 0.099082 8 6 0 -2.150572 1.199273 -0.062310 9 1 0 0.062774 2.713626 0.202691 10 6 0 -3.186097 0.293600 -0.309240 11 6 0 -2.948975 -1.082743 -0.225988 12 1 0 -2.337275 2.270222 -0.133333 13 1 0 -4.177579 0.660108 -0.569686 14 1 0 -3.758700 -1.785844 -0.417858 15 1 0 1.008412 -0.922518 1.709943 16 1 0 0.650929 1.642141 1.529272 17 8 0 1.348165 1.316472 -0.404255 18 8 0 3.213422 -0.356251 0.218310 19 16 0 1.928446 -0.270930 -0.471081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481277 0.000000 3 C 2.487513 1.410373 0.000000 4 C 2.829191 2.499171 1.503175 0.000000 5 H 2.743917 2.163995 3.420836 4.661919 0.000000 6 H 1.104526 2.171526 3.432210 3.922023 2.435063 7 C 2.517743 1.402491 2.432445 3.792875 1.088216 8 C 3.775794 2.432459 1.398777 2.536959 3.892499 9 H 3.921525 3.444530 2.194915 1.108871 5.568978 10 C 4.282891 2.802282 2.421832 3.813334 3.409732 11 C 3.792088 2.423445 2.798569 4.300544 2.156996 12 H 4.647341 3.421216 2.161407 2.759239 4.981887 13 H 5.371434 3.890929 3.407962 4.691919 4.306614 14 H 4.671326 3.410104 3.887977 5.389860 2.481634 15 H 1.109303 2.151962 2.891128 2.952435 3.406312 16 H 2.901949 2.888119 2.179988 1.106801 4.975542 17 O 2.727015 2.893740 2.394976 1.431451 4.900613 18 O 2.625847 3.859071 4.230275 3.569985 5.233360 19 S 1.844163 2.714116 3.066703 2.714788 4.209803 6 7 8 9 10 6 H 0.000000 7 C 2.666095 0.000000 8 C 4.596598 2.804293 0.000000 9 H 5.003518 4.615473 2.694883 0.000000 10 C 4.842864 2.424788 1.397687 4.083352 0.000000 11 C 4.055406 1.396763 2.423187 4.864855 1.399099 12 H 5.553141 3.893687 1.089419 2.463687 2.158351 13 H 5.912698 3.410038 2.157982 4.774317 1.088667 14 H 4.745665 2.156596 3.409313 5.935822 2.159574 15 H 1.751255 3.195899 4.197864 4.048158 4.811439 16 H 3.987636 4.209472 3.252334 1.803836 4.463346 17 O 3.683233 4.204823 3.517361 1.993151 4.649175 18 O 3.005887 5.037998 5.592033 4.398973 6.454027 19 S 2.429206 3.871373 4.355110 3.583612 5.148149 11 12 13 14 15 11 C 0.000000 12 H 3.409566 0.000000 13 H 2.159890 2.483866 0.000000 14 H 1.089413 4.307328 2.486200 0.000000 15 H 4.408448 4.978441 5.881829 5.291335 0.000000 16 H 4.844093 3.476795 5.355791 5.914999 2.595748 17 O 4.924777 3.816478 5.567049 5.975334 3.098119 18 O 6.220958 6.150792 7.502054 7.145553 2.721708 19 S 4.950591 4.976736 6.177386 5.885697 2.455177 16 17 18 19 16 H 0.000000 17 O 2.081039 0.000000 18 O 3.504077 2.581622 0.000000 19 S 3.048491 1.691460 1.460719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648316 0.7010820 0.5759341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170566091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777269292284E-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 -0.000012147 -0.000249763 -0.000530073 2 6 -0.000026353 -0.000065121 -0.000352933 3 6 -0.000017368 -0.000051655 -0.000128329 4 6 0.000066183 -0.000095026 -0.000319872 5 1 -0.000017227 0.000005889 -0.000036973 6 1 -0.000011934 0.000008850 -0.000080720 7 6 -0.000154334 0.000023595 -0.000222665 8 6 -0.000056289 0.000022476 0.000301620 9 1 0.000005398 -0.000008215 -0.000026309 10 6 -0.000180606 0.000112826 0.000497384 11 6 -0.000184418 0.000097232 0.000229399 12 1 0.000000067 -0.000000904 0.000042091 13 1 -0.000004270 0.000009537 0.000076760 14 1 -0.000018172 0.000014123 0.000032007 15 1 -0.000016130 -0.000063237 -0.000062170 16 1 0.000018741 -0.000006322 -0.000035113 17 8 -0.000138400 -0.000259914 -0.000666122 18 8 -0.000223188 0.000497761 0.001089628 19 16 0.000970448 0.000007870 0.000192389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089628 RMS 0.000271062 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018852827 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76129 # 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 0.738966 -1.128262 0.640387 2 6 0 -0.632323 -0.658775 0.334549 3 6 0 -0.874492 0.728786 0.264498 4 6 0 0.283992 1.662273 0.478662 5 1 0 -1.502446 -2.631851 0.152914 6 1 0 0.867994 -2.217825 0.512343 7 6 0 -1.680044 -1.559827 0.094159 8 6 0 -2.152122 1.200086 -0.055510 9 1 0 0.064130 2.711561 0.195457 10 6 0 -3.190175 0.296247 -0.298050 11 6 0 -2.953527 -1.080571 -0.221037 12 1 0 -2.338227 2.271421 -0.122164 13 1 0 -4.183151 0.664411 -0.550292 14 1 0 -3.765039 -1.782422 -0.409862 15 1 0 1.005651 -0.938397 1.700510 16 1 0 0.656298 1.640662 1.520710 17 8 0 1.345647 1.312310 -0.415628 18 8 0 3.211525 -0.347896 0.237747 19 16 0 1.935811 -0.270878 -0.470092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481347 0.000000 3 C 2.488608 1.410276 0.000000 4 C 2.832004 2.499533 1.503113 0.000000 5 H 2.742688 2.164055 3.420622 4.662292 0.000000 6 H 1.104622 2.170991 3.432230 3.923946 2.433021 7 C 2.517186 1.402641 2.432217 3.793048 1.088222 8 C 3.776754 2.432550 1.398881 2.536455 3.892205 9 H 3.923979 3.444351 2.194806 1.108850 5.568484 10 C 4.283461 2.802651 2.421970 3.813023 3.409626 11 C 3.791943 2.423753 2.798555 4.300501 2.156836 12 H 4.648489 3.421219 2.161423 2.758276 4.981593 13 H 5.372023 3.891291 3.408116 4.691465 4.306509 14 H 4.670868 3.410373 3.887955 5.389810 2.481446 15 H 1.109518 2.151046 2.894230 2.962632 3.399028 16 H 2.906673 2.890490 2.180115 1.106771 4.978495 17 O 2.727567 2.891419 2.394178 1.431551 4.898089 18 O 2.623860 3.857614 4.225577 3.559392 5.238814 19 S 1.844101 2.719048 3.071930 2.713985 4.217100 6 7 8 9 10 6 H 0.000000 7 C 2.664646 0.000000 8 C 4.596267 2.803994 0.000000 9 H 5.004544 4.614885 2.694311 0.000000 10 C 4.842110 2.424734 1.397607 4.082621 0.000000 11 C 4.054037 1.396708 2.423025 4.864153 1.399129 12 H 5.552997 3.893387 1.089420 2.462909 2.158255 13 H 5.911899 3.410000 2.157971 4.773506 1.088656 14 H 4.743947 2.156569 3.409168 5.935051 2.159591 15 H 1.751464 3.190533 4.198601 4.058798 4.808695 16 H 3.993688 4.211493 3.250507 1.803824 4.462140 17 O 3.681186 4.202839 3.518048 1.993393 4.649719 18 O 3.010677 5.041512 5.590256 4.389552 6.456297 19 S 2.428170 3.879971 4.364265 3.583446 5.160132 11 12 13 14 15 11 C 0.000000 12 H 3.409432 0.000000 13 H 2.159942 2.483852 0.000000 14 H 1.089404 4.307227 2.486269 0.000000 15 H 4.403141 4.980622 5.878671 5.284462 0.000000 16 H 4.844547 3.473337 5.353726 5.915474 2.608817 17 O 4.924088 3.817976 5.568259 5.974656 3.107944 18 O 6.225365 6.147366 7.505132 7.151903 2.711871 19 S 4.962183 4.985151 6.190549 5.898142 2.454035 16 17 18 19 16 H 0.000000 17 O 2.081447 0.000000 18 O 3.482750 2.581605 0.000000 19 S 3.042110 1.690487 1.460964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707058 0.6999188 0.5750409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009576198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778646683027E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000008727 -0.000236189 -0.000495740 2 6 -0.000022388 -0.000059584 -0.000327886 3 6 -0.000014039 -0.000047684 -0.000115513 4 6 0.000065798 -0.000088653 -0.000305509 5 1 -0.000016186 0.000006295 -0.000035530 6 1 -0.000011243 0.000010550 -0.000075741 7 6 -0.000141976 0.000023629 -0.000213580 8 6 -0.000045560 0.000020491 0.000291993 9 1 0.000005337 -0.000007864 -0.000025609 10 6 -0.000160713 0.000104471 0.000468636 11 6 -0.000163853 0.000092619 0.000208053 12 1 0.000000951 -0.000001519 0.000040802 13 1 -0.000002103 0.000008281 0.000072356 14 1 -0.000016193 0.000013217 0.000028638 15 1 -0.000015440 -0.000059877 -0.000060504 16 1 0.000018137 -0.000005314 -0.000034062 17 8 -0.000130530 -0.000253591 -0.000632389 18 8 -0.000242993 0.000479583 0.001015043 19 16 0.000901720 0.000001137 0.000196543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015043 RMS 0.000254832 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020169974 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03059 # 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 0.738213 -1.133801 0.628353 2 6 0 -0.632707 -0.660300 0.326704 3 6 0 -0.874192 0.727540 0.261909 4 6 0 0.285637 1.660324 0.471369 5 1 0 -1.505783 -2.631951 0.143075 6 1 0 0.865180 -2.222493 0.490443 7 6 0 -1.682803 -1.559572 0.089154 8 6 0 -2.153532 1.200890 -0.048544 9 1 0 0.065542 2.709487 0.187968 10 6 0 -3.194048 0.298879 -0.286837 11 6 0 -2.957888 -1.078396 -0.216244 12 1 0 -2.339032 2.272600 -0.110712 13 1 0 -4.188453 0.668684 -0.530874 14 1 0 -3.771125 -1.778999 -0.402210 15 1 0 1.002918 -0.954400 1.691017 16 1 0 0.661813 1.639391 1.512009 17 8 0 1.343137 1.308023 -0.427088 18 8 0 3.209192 -0.339352 0.257117 19 16 0 1.943032 -0.270879 -0.469026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481425 0.000000 3 C 2.489723 1.410182 0.000000 4 C 2.834890 2.499916 1.503051 0.000000 5 H 2.741436 2.164114 3.420411 4.662681 0.000000 6 H 1.104713 2.170467 3.432250 3.925876 2.431005 7 C 2.516612 1.402791 2.431990 3.793228 1.088228 8 C 3.777719 2.432642 1.398983 2.535929 3.891911 9 H 3.926485 3.444164 2.194694 1.108829 5.567948 10 C 4.284020 2.803021 2.422108 3.812692 3.409521 11 C 3.791778 2.424059 2.798540 4.300448 2.156676 12 H 4.649648 3.421225 2.161438 2.757280 4.981299 13 H 5.372597 3.891653 3.408268 4.690983 4.306404 14 H 4.670383 3.410641 3.887932 5.389750 2.481257 15 H 1.109733 2.150143 2.897380 2.973015 3.391737 16 H 2.911576 2.892976 2.180260 1.106742 4.981648 17 O 2.728074 2.889023 2.393370 1.431658 4.895388 18 O 2.621965 3.855910 4.220462 3.548489 5.244045 19 S 1.844034 2.723833 3.076988 2.713087 4.224175 6 7 8 9 10 6 H 0.000000 7 C 2.663215 0.000000 8 C 4.595942 2.803694 0.000000 9 H 5.005531 4.614254 2.693714 0.000000 10 C 4.841365 2.424680 1.397527 4.081838 0.000000 11 C 4.052680 1.396653 2.422862 4.863392 1.399157 12 H 5.552858 3.893088 1.089421 2.462124 2.158159 13 H 5.911108 3.409962 2.157959 4.772639 1.088646 14 H 4.742240 2.156542 3.409022 5.934209 2.159608 15 H 1.751687 3.185168 4.199348 4.069631 4.805949 16 H 3.999888 4.213681 3.248658 1.803810 4.460996 17 O 3.678974 4.200705 3.518731 1.993651 4.650171 18 O 3.015801 5.044677 5.587896 4.379810 6.457918 19 S 2.427168 3.888313 4.373185 3.583182 5.171790 11 12 13 14 15 11 C 0.000000 12 H 3.409296 0.000000 13 H 2.159993 2.483836 0.000000 14 H 1.089396 4.307125 2.486337 0.000000 15 H 4.397841 4.982810 5.875503 5.277599 0.000000 16 H 4.845148 3.469762 5.351703 5.916128 2.622241 17 O 4.923237 3.819538 5.569381 5.973776 3.117799 18 O 6.229216 6.143320 7.507477 7.157662 2.702220 19 S 4.973429 4.993370 6.203362 5.910201 2.452916 16 17 18 19 16 H 0.000000 17 O 2.081851 0.000000 18 O 3.461114 2.581500 0.000000 19 S 3.035647 1.689545 1.461210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762977 0.6988298 0.5742193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881527605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779939865757E-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=6.96D-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 -0.000005566 -0.000222974 -0.000463288 2 6 -0.000018945 -0.000054589 -0.000304439 3 6 -0.000011232 -0.000044065 -0.000105261 4 6 0.000064212 -0.000082312 -0.000290777 5 1 -0.000015268 0.000006630 -0.000033808 6 1 -0.000010568 0.000012377 -0.000070981 7 6 -0.000131077 0.000023505 -0.000202874 8 6 -0.000035678 0.000018005 0.000279460 9 1 0.000005177 -0.000007506 -0.000024874 10 6 -0.000142497 0.000096088 0.000440118 11 6 -0.000145453 0.000087580 0.000189970 12 1 0.000001777 -0.000002115 0.000039103 13 1 -0.000000073 0.000007044 0.000068016 14 1 -0.000014374 0.000012354 0.000025851 15 1 -0.000014840 -0.000056645 -0.000059128 16 1 0.000017228 -0.000004347 -0.000032775 17 8 -0.000120048 -0.000244585 -0.000594650 18 8 -0.000259051 0.000458412 0.000940703 19 16 0.000836277 -0.000002857 0.000199633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940703 RMS 0.000238709 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021698302 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29989 # 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 0.737485 -1.139372 0.616316 2 6 0 -0.633047 -0.661813 0.318911 3 6 0 -0.873808 0.726294 0.259378 4 6 0 0.287344 1.658415 0.463968 5 1 0 -1.509069 -2.632019 0.133123 6 1 0 0.862375 -2.227080 0.468408 7 6 0 -1.685483 -1.559299 0.084097 8 6 0 -2.154804 1.201676 -0.041457 9 1 0 0.066993 2.707406 0.180210 10 6 0 -3.197731 0.301489 -0.275598 11 6 0 -2.962085 -1.076222 -0.211555 12 1 0 -2.339682 2.273750 -0.099055 13 1 0 -4.193500 0.672916 -0.511421 14 1 0 -3.777000 -1.775580 -0.394795 15 1 0 1.000201 -0.970567 1.681429 16 1 0 0.667404 1.638335 1.503185 17 8 0 1.340678 1.303641 -0.438574 18 8 0 3.206429 -0.330649 0.276412 19 16 0 1.950121 -0.270913 -0.467884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481509 0.000000 3 C 2.490859 1.410090 0.000000 4 C 2.837860 2.500324 1.502991 0.000000 5 H 2.740160 2.164173 3.420200 4.663088 0.000000 6 H 1.104801 2.169953 3.432265 3.927818 2.429020 7 C 2.516023 1.402940 2.431764 3.793420 1.088234 8 C 3.778690 2.432735 1.399085 2.535379 3.891615 9 H 3.929051 3.443970 2.194579 1.108807 5.567373 10 C 4.284567 2.803390 2.422246 3.812342 3.409414 11 C 3.791593 2.424366 2.798525 4.300391 2.156516 12 H 4.650818 3.421232 2.161453 2.756247 4.981003 13 H 5.373155 3.892015 3.408421 4.690475 4.306298 14 H 4.669870 3.410909 3.887910 5.389684 2.481068 15 H 1.109946 2.149252 2.900599 2.983609 3.384392 16 H 2.916694 2.895576 2.180415 1.106716 4.984980 17 O 2.728543 2.886587 2.392575 1.431768 4.892578 18 O 2.620163 3.853966 4.214944 3.537317 5.249073 19 S 1.843962 2.728480 3.081868 2.712100 4.231079 6 7 8 9 10 6 H 0.000000 7 C 2.661805 0.000000 8 C 4.595617 2.803392 0.000000 9 H 5.006480 4.613587 2.693091 0.000000 10 C 4.840627 2.424625 1.397446 4.081007 0.000000 11 C 4.051335 1.396598 2.422696 4.862575 1.399185 12 H 5.552716 3.892786 1.089422 2.461327 2.158061 13 H 5.910323 3.409923 2.157947 4.771719 1.088635 14 H 4.740545 2.156515 3.408874 5.933302 2.159624 15 H 1.751925 3.179776 4.200122 4.080689 4.803199 16 H 4.006272 4.216011 3.246759 1.803793 4.459876 17 O 3.676599 4.198483 3.519444 1.993921 4.650594 18 O 3.021243 5.047512 5.584969 4.369793 6.458915 19 S 2.426195 3.896440 4.381868 3.582817 5.183146 11 12 13 14 15 11 C 0.000000 12 H 3.409158 0.000000 13 H 2.160043 2.483819 0.000000 14 H 1.089388 4.307020 2.486405 0.000000 15 H 4.392524 4.985031 5.872321 5.270712 0.000000 16 H 4.845858 3.466048 5.349678 5.916914 2.636076 17 O 4.922302 3.821182 5.570480 5.972784 3.127677 18 O 6.232541 6.138666 7.509113 7.162865 2.692770 19 S 4.984375 5.001375 6.215850 5.921933 2.451818 16 17 18 19 16 H 0.000000 17 O 2.082246 0.000000 18 O 3.439262 2.581306 0.000000 19 S 3.029143 1.688639 1.461457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816094 0.6978088 0.5734626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781847502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781149103462E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000002622 -0.000209971 -0.000432278 2 6 -0.000015958 -0.000050030 -0.000282236 3 6 -0.000009010 -0.000040675 -0.000096996 4 6 0.000061621 -0.000075999 -0.000275561 5 1 -0.000014442 0.000006892 -0.000031849 6 1 -0.000009910 0.000014351 -0.000066370 7 6 -0.000121316 0.000023256 -0.000190841 8 6 -0.000026618 0.000015170 0.000264588 9 1 0.000004934 -0.000007139 -0.000024070 10 6 -0.000125760 0.000087721 0.000411700 11 6 -0.000128826 0.000082167 0.000174483 12 1 0.000002531 -0.000002677 0.000037061 13 1 0.000001831 0.000005830 0.000063720 14 1 -0.000012679 0.000011514 0.000023542 15 1 -0.000014310 -0.000053498 -0.000058019 16 1 0.000016093 -0.000003433 -0.000031276 17 8 -0.000107758 -0.000233289 -0.000554021 18 8 -0.000271520 0.000434456 0.000866770 19 16 0.000773718 -0.000004646 0.000201655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866770 RMS 0.000222670 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023484027 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56920 # 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 0.736778 -1.144981 0.604240 2 6 0 -0.633345 -0.663319 0.311149 3 6 0 -0.873342 0.725045 0.256868 4 6 0 0.289096 1.656551 0.456459 5 1 0 -1.512325 -2.632057 0.123110 6 1 0 0.859578 -2.231583 0.446169 7 6 0 -1.688100 -1.559012 0.079015 8 6 0 -2.155936 1.202435 -0.034291 9 1 0 0.068464 2.705317 0.172172 10 6 0 -3.201235 0.304068 -0.264329 11 6 0 -2.966141 -1.074056 -0.206922 12 1 0 -2.340171 2.274860 -0.087262 13 1 0 -4.198308 0.677099 -0.491921 14 1 0 -3.782701 -1.772170 -0.387520 15 1 0 0.997491 -0.986935 1.671714 16 1 0 0.673007 1.637502 1.494255 17 8 0 1.338307 1.299194 -0.450035 18 8 0 3.203245 -0.321820 0.295627 19 16 0 1.957090 -0.270963 -0.466666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481600 0.000000 3 C 2.492017 1.409999 0.000000 4 C 2.840922 2.500761 1.502930 0.000000 5 H 2.738859 2.164231 3.419989 4.663518 0.000000 6 H 1.104885 2.169447 3.432272 3.929776 2.427070 7 C 2.515416 1.403090 2.431538 3.793628 1.088241 8 C 3.779667 2.432827 1.399187 2.534805 3.891316 9 H 3.931682 3.443771 2.194459 1.108787 5.566765 10 C 4.285103 2.803761 2.422387 3.811975 3.409305 11 C 3.791389 2.424673 2.798513 4.300332 2.156356 12 H 4.652000 3.421239 2.161467 2.755174 4.980705 13 H 5.373697 3.892377 3.408575 4.689940 4.306191 14 H 4.669330 3.411177 3.887890 5.389615 2.480878 15 H 1.110158 2.148370 2.903907 2.994442 3.376948 16 H 2.922055 2.898288 2.180573 1.106694 4.988472 17 O 2.728979 2.884141 2.391809 1.431880 4.889717 18 O 2.618453 3.851790 4.209036 3.525916 5.253909 19 S 1.843884 2.733001 3.086563 2.711028 4.237858 6 7 8 9 10 6 H 0.000000 7 C 2.660417 0.000000 8 C 4.595285 2.803087 0.000000 9 H 5.007386 4.612884 2.692441 0.000000 10 C 4.839890 2.424568 1.397365 4.080130 0.000000 11 C 4.050002 1.396542 2.422528 4.861708 1.399211 12 H 5.552564 3.892482 1.089424 2.460513 2.157963 13 H 5.909539 3.409883 2.157935 4.770747 1.088625 14 H 4.738865 2.156488 3.408725 5.932336 2.159640 15 H 1.752179 3.174329 4.200940 4.091997 4.800443 16 H 4.012868 4.218463 3.244789 1.803775 4.458746 17 O 3.674064 4.196233 3.520219 1.994198 4.651043 18 O 3.026985 5.050032 5.581489 4.359547 6.459308 19 S 2.425249 3.904389 4.390311 3.582354 5.194220 11 12 13 14 15 11 C 0.000000 12 H 3.409016 0.000000 13 H 2.160094 2.483799 0.000000 14 H 1.089380 4.306913 2.486473 0.000000 15 H 4.387168 4.987313 5.869127 5.263770 0.000000 16 H 4.846643 3.462176 5.347614 5.917793 2.650368 17 O 4.921351 3.822921 5.571612 5.971759 3.137573 18 O 6.235362 6.133417 7.510064 7.167541 2.683532 19 S 4.995060 5.009152 6.228032 5.933387 2.450738 16 17 18 19 16 H 0.000000 17 O 2.082628 0.000000 18 O 3.417272 2.581025 0.000000 19 S 3.022633 1.687768 1.461704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866413 0.6968506 0.5727644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706424088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782274551746E-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=7.23D-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 0.000000157 -0.000197058 -0.000402349 2 6 -0.000013354 -0.000045797 -0.000260972 3 6 -0.000007372 -0.000037432 -0.000090181 4 6 0.000058212 -0.000069728 -0.000259796 5 1 -0.000013679 0.000007085 -0.000029713 6 1 -0.000009266 0.000016481 -0.000061847 7 6 -0.000112461 0.000022899 -0.000177750 8 6 -0.000018401 0.000012122 0.000247870 9 1 0.000004628 -0.000006766 -0.000023173 10 6 -0.000110332 0.000079443 0.000383308 11 6 -0.000113620 0.000076425 0.000161012 12 1 0.000003208 -0.000003194 0.000034750 13 1 0.000003621 0.000004642 0.000059439 14 1 -0.000011078 0.000010691 0.000021603 15 1 -0.000013837 -0.000050395 -0.000057155 16 1 0.000014797 -0.000002583 -0.000029596 17 8 -0.000094364 -0.000220110 -0.000511497 18 8 -0.000280585 0.000408031 0.000793367 19 16 0.000713728 -0.000004754 0.000202680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793367 RMS 0.000206723 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025591455 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83850 # 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 0.736092 -1.150634 0.592090 2 6 0 -0.633606 -0.664819 0.303399 3 6 0 -0.872794 0.723788 0.254346 4 6 0 0.290880 1.654733 0.448841 5 1 0 -1.515568 -2.632068 0.113083 6 1 0 0.856787 -2.235998 0.423663 7 6 0 -1.690668 -1.558714 0.073933 8 6 0 -2.156931 1.203161 -0.027083 9 1 0 0.069940 2.703223 0.163848 10 6 0 -3.204572 0.306611 -0.253027 11 6 0 -2.970075 -1.071903 -0.202303 12 1 0 -2.340495 2.275922 -0.075399 13 1 0 -4.202887 0.681225 -0.472370 14 1 0 -3.788255 -1.768775 -0.380297 15 1 0 0.994781 -1.003540 1.661840 16 1 0 0.678572 1.636896 1.485232 17 8 0 1.336055 1.294708 -0.461427 18 8 0 3.199644 -0.312898 0.314760 19 16 0 1.963947 -0.271013 -0.465371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481699 0.000000 3 C 2.493199 1.409910 0.000000 4 C 2.844085 2.501230 1.502871 0.000000 5 H 2.737529 2.164289 3.419779 4.663974 0.000000 6 H 1.104966 2.168949 3.432266 3.931752 2.425160 7 C 2.514791 1.403240 2.431313 3.793854 1.088247 8 C 3.780649 2.432917 1.399289 2.534206 3.891012 9 H 3.934382 3.443568 2.194334 1.108768 5.566125 10 C 4.285629 2.804131 2.422530 3.811592 3.409194 11 C 3.791165 2.424982 2.798504 4.300274 2.156195 12 H 4.653194 3.421245 2.161481 2.754058 4.980402 13 H 5.374225 3.892739 3.408731 4.689380 4.306083 14 H 4.668763 3.411447 3.887873 5.389547 2.480687 15 H 1.110370 2.147495 2.907324 3.005538 3.369362 16 H 2.927684 2.901109 2.180729 1.106676 4.992103 17 O 2.729387 2.881713 2.391086 1.431991 4.886859 18 O 2.616831 3.849388 4.202751 3.514322 5.258560 19 S 1.843797 2.737403 3.091071 2.709878 4.244552 6 7 8 9 10 6 H 0.000000 7 C 2.659051 0.000000 8 C 4.594941 2.802777 0.000000 9 H 5.008247 4.612151 2.691765 0.000000 10 C 4.839153 2.424510 1.397284 4.079211 0.000000 11 C 4.048682 1.396487 2.422358 4.860796 1.399236 12 H 5.552396 3.892173 1.089426 2.459679 2.157862 13 H 5.908754 3.409842 2.157923 4.769727 1.088614 14 H 4.737201 2.156461 3.408574 5.931318 2.159655 15 H 1.752448 3.168801 4.201818 4.103584 4.797684 16 H 4.019700 4.221017 3.242731 1.803758 4.457579 17 O 3.671371 4.194005 3.521078 1.994475 4.651565 18 O 3.033010 5.052247 5.577471 4.349116 6.459114 19 S 2.424325 3.912190 4.398514 3.581796 5.205029 11 12 13 14 15 11 C 0.000000 12 H 3.408872 0.000000 13 H 2.160143 2.483777 0.000000 14 H 1.089372 4.306802 2.486543 0.000000 15 H 4.381756 4.989682 5.865921 5.256742 0.000000 16 H 4.847472 3.458134 5.345480 5.918728 2.665160 17 O 4.920442 3.824764 5.572823 5.970768 3.147487 18 O 6.237698 6.127589 7.510347 7.171710 2.674515 19 S 5.005518 5.016690 6.239924 5.944608 2.449675 16 17 18 19 16 H 0.000000 17 O 2.082992 0.000000 18 O 3.395218 2.580664 0.000000 19 S 3.016149 1.686934 1.461953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913920 0.6959506 0.5721194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651635679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316386709E-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=5.51D-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 0.000002792 -0.000184140 -0.000373169 2 6 -0.000011076 -0.000041845 -0.000240386 3 6 -0.000006311 -0.000034255 -0.000084383 4 6 0.000054173 -0.000063529 -0.000243463 5 1 -0.000012959 0.000007213 -0.000027442 6 1 -0.000008632 0.000018772 -0.000057352 7 6 -0.000104272 0.000022466 -0.000163874 8 6 -0.000011014 0.000008979 0.000229803 9 1 0.000004275 -0.000006389 -0.000022168 10 6 -0.000096081 0.000071298 0.000354884 11 6 -0.000099582 0.000070435 0.000149041 12 1 0.000003800 -0.000003658 0.000032232 13 1 0.000005306 0.000003489 0.000055159 14 1 -0.000009550 0.000009874 0.000019939 15 1 -0.000013412 -0.000047308 -0.000056512 16 1 0.000013397 -0.000001806 -0.000027768 17 8 -0.000080484 -0.000205443 -0.000467920 18 8 -0.000286357 0.000379522 0.000720672 19 16 0.000655988 -0.000003675 0.000202706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720672 RMS 0.000190889 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028101183 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10781 # 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 0.735423 -1.156332 0.579836 2 6 0 -0.633833 -0.666316 0.295646 3 6 0 -0.872166 0.722522 0.251784 4 6 0 0.292684 1.652967 0.441112 5 1 0 -1.518811 -2.632055 0.103088 6 1 0 0.854003 -2.240316 0.400833 7 6 0 -1.693196 -1.558409 0.068875 8 6 0 -2.157790 1.203848 -0.019865 9 1 0 0.071405 2.701126 0.155236 10 6 0 -3.207748 0.309110 -0.241690 11 6 0 -2.973902 -1.069768 -0.197658 12 1 0 -2.340652 2.276932 -0.063519 13 1 0 -4.207246 0.685286 -0.452766 14 1 0 -3.793687 -1.765401 -0.373053 15 1 0 0.992066 -1.020413 1.651773 16 1 0 0.684054 1.636521 1.476130 17 8 0 1.333948 1.290209 -0.472715 18 8 0 3.195632 -0.303915 0.333808 19 16 0 1.970702 -0.271050 -0.464001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481804 0.000000 3 C 2.494405 1.409822 0.000000 4 C 2.847354 2.501733 1.502814 0.000000 5 H 2.736168 2.164346 3.419568 4.664460 0.000000 6 H 1.105045 2.168455 3.432242 3.933746 2.423295 7 C 2.514147 1.403391 2.431088 3.794102 1.088254 8 C 3.781637 2.433004 1.399392 2.533581 3.890703 9 H 3.937155 3.443362 2.194202 1.108750 5.565458 10 C 4.286144 2.804501 2.422678 3.811193 3.409081 11 C 3.790921 2.425293 2.798499 4.300221 2.156033 12 H 4.654401 3.421248 2.161494 2.752897 4.980094 13 H 5.374738 3.893101 3.408891 4.688795 4.305974 14 H 4.668169 3.411719 3.887861 5.389483 2.480496 15 H 1.110580 2.146627 2.910868 3.016918 3.361594 16 H 2.933601 2.904036 2.180880 1.106663 4.995858 17 O 2.729773 2.879328 2.390420 1.432098 4.884049 18 O 2.615296 3.846763 4.196103 3.502572 5.263025 19 S 1.843701 2.741696 3.095389 2.708656 4.251192 6 7 8 9 10 6 H 0.000000 7 C 2.657708 0.000000 8 C 4.594579 2.802461 0.000000 9 H 5.009055 4.611390 2.691062 0.000000 10 C 4.838412 2.424448 1.397202 4.078252 0.000000 11 C 4.047373 1.396431 2.422185 4.859843 1.399260 12 H 5.552205 3.891859 1.089428 2.458824 2.157759 13 H 5.907963 3.409799 2.157911 4.768662 1.088604 14 H 4.735553 2.156435 3.408422 5.930252 2.159670 15 H 1.752734 3.163168 4.202773 4.115470 4.794921 16 H 4.026787 4.223655 3.240569 1.803742 4.456349 17 O 3.668520 4.191842 3.522040 1.994749 4.652196 18 O 3.039304 5.054164 5.572931 4.338543 6.458349 19 S 2.423420 3.919872 4.406476 3.581147 5.215587 11 12 13 14 15 11 C 0.000000 12 H 3.408725 0.000000 13 H 2.160193 2.483752 0.000000 14 H 1.089364 4.306690 2.486614 0.000000 15 H 4.376269 4.992166 5.862707 5.249605 0.000000 16 H 4.848320 3.453909 5.343248 5.919688 2.680489 17 O 4.919626 3.826715 5.574151 5.969868 3.157421 18 O 6.239562 6.121199 7.509981 7.175386 2.665728 19 S 5.015775 5.023979 6.251539 5.955630 2.448627 16 17 18 19 16 H 0.000000 17 O 2.083337 0.000000 18 O 3.373162 2.580228 0.000000 19 S 3.009718 1.686137 1.462201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958580 0.6951052 0.5715230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614337518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784274894375E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.000005344 -0.000171210 -0.000344446 2 6 -0.000009085 -0.000038071 -0.000220303 3 6 -0.000005786 -0.000031125 -0.000079209 4 6 0.000049647 -0.000057421 -0.000226542 5 1 -0.000012265 0.000007278 -0.000025072 6 1 -0.000008017 0.000021223 -0.000052841 7 6 -0.000096628 0.000021962 -0.000149483 8 6 -0.000004475 0.000005827 0.000210797 9 1 0.000003893 -0.000006013 -0.000021049 10 6 -0.000082877 0.000063398 0.000326427 11 6 -0.000086464 0.000064238 0.000138105 12 1 0.000004301 -0.000004064 0.000029564 13 1 0.000006878 0.000002377 0.000050884 14 1 -0.000008078 0.000009062 0.000018474 15 1 -0.000013023 -0.000044190 -0.000056065 16 1 0.000011950 -0.000001110 -0.000025823 17 8 -0.000066619 -0.000189727 -0.000424045 18 8 -0.000289012 0.000349352 0.000648803 19 16 0.000600314 -0.000001786 0.000201823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648803 RMS 0.000175210 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031117438 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37711 # 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 0.734772 -1.162078 0.567449 2 6 0 -0.634027 -0.667809 0.287878 3 6 0 -0.871462 0.721245 0.249159 4 6 0 0.294498 1.651256 0.433277 5 1 0 -1.522063 -2.632020 0.093166 6 1 0 0.851224 -2.244530 0.377625 7 6 0 -1.695692 -1.558099 0.063862 8 6 0 -2.158515 1.204494 -0.012667 9 1 0 0.072846 2.699029 0.146336 10 6 0 -3.210771 0.311561 -0.230320 11 6 0 -2.977633 -1.067658 -0.192956 12 1 0 -2.340641 2.277884 -0.051673 13 1 0 -4.211392 0.689275 -0.433109 14 1 0 -3.799013 -1.762055 -0.365720 15 1 0 0.989342 -1.037584 1.641483 16 1 0 0.689415 1.636382 1.466962 17 8 0 1.332006 1.285718 -0.483871 18 8 0 3.191212 -0.294903 0.352770 19 16 0 1.977360 -0.271061 -0.462554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481915 0.000000 3 C 2.495637 1.409733 0.000000 4 C 2.850735 2.502271 1.502757 0.000000 5 H 2.734772 2.164404 3.419357 4.664978 0.000000 6 H 1.105122 2.167965 3.432196 3.935757 2.421479 7 C 2.513481 1.403543 2.430864 3.794375 1.088261 8 C 3.782632 2.433087 1.399496 2.532930 3.890387 9 H 3.940004 3.443154 2.194065 1.108735 5.564769 10 C 4.286648 2.804871 2.422831 3.810781 3.408965 11 C 3.790657 2.425607 2.798500 4.300175 2.155870 12 H 4.655622 3.421248 2.161507 2.751690 4.979780 13 H 5.375236 3.893461 3.409054 4.688184 4.305863 14 H 4.667545 3.411993 3.887854 5.389426 2.480305 15 H 1.110790 2.145765 2.914556 3.028603 3.353605 16 H 2.939823 2.907066 2.181022 1.106656 4.999720 17 O 2.730141 2.877004 2.389819 1.432201 4.881328 18 O 2.613844 3.843921 4.189106 3.490698 5.267303 19 S 1.843596 2.745888 3.099515 2.707368 4.257807 6 7 8 9 10 6 H 0.000000 7 C 2.656392 0.000000 8 C 4.594194 2.802139 0.000000 9 H 5.009805 4.610604 2.690333 0.000000 10 C 4.837665 2.424383 1.397120 4.077256 0.000000 11 C 4.046077 1.396374 2.422010 4.858856 1.399283 12 H 5.551984 3.891539 1.089431 2.457945 2.157654 13 H 5.907164 3.409753 2.157898 4.767554 1.088593 14 H 4.733925 2.156408 3.408268 5.929146 2.159686 15 H 1.753035 3.157409 4.203824 4.127676 4.792159 16 H 4.034143 4.226362 3.238292 1.803727 4.455038 17 O 3.665512 4.189781 3.523120 1.995017 4.652966 18 O 3.045851 5.055786 5.567883 4.327869 6.457026 19 S 2.422532 3.927454 4.414196 3.580413 5.225905 11 12 13 14 15 11 C 0.000000 12 H 3.408574 0.000000 13 H 2.160243 2.483724 0.000000 14 H 1.089357 4.306574 2.486688 0.000000 15 H 4.370694 4.994787 5.859489 5.242334 0.000000 16 H 4.849165 3.449496 5.340898 5.920649 2.696388 17 O 4.918944 3.828776 5.575624 5.969107 3.167378 18 O 6.240963 6.114263 7.508979 7.178580 2.657177 19 S 5.025854 5.031012 6.262888 5.966483 2.447593 16 17 18 19 16 H 0.000000 17 O 2.083660 0.000000 18 O 3.351160 2.579725 0.000000 19 S 3.003361 1.685378 1.462450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000349 0.6943113 0.5709715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591840215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000126 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785150531368E-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 0.000007786 -0.000158227 -0.000315958 2 6 -0.000007336 -0.000034477 -0.000200552 3 6 -0.000005755 -0.000027990 -0.000074331 4 6 0.000044804 -0.000051453 -0.000209116 5 1 -0.000011582 0.000007293 -0.000022651 6 1 -0.000007413 0.000023835 -0.000048260 7 6 -0.000089367 0.000021411 -0.000134794 8 6 0.000001238 0.000002756 0.000191216 9 1 0.000003496 -0.000005643 -0.000019810 10 6 -0.000070654 0.000055762 0.000297966 11 6 -0.000074118 0.000057928 0.000127819 12 1 0.000004710 -0.000004409 0.000026819 13 1 0.000008347 0.000001313 0.000046610 14 1 -0.000006643 0.000008261 0.000017128 15 1 -0.000012666 -0.000041025 -0.000055800 16 1 0.000010490 -0.000000501 -0.000023801 17 8 -0.000053209 -0.000173277 -0.000380440 18 8 -0.000288678 0.000317981 0.000577963 19 16 0.000546550 0.000000462 0.000199992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577963 RMS 0.000159731 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034783774 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64642 # 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 0.734137 -1.167871 0.554906 2 6 0 -0.634192 -0.669300 0.280086 3 6 0 -0.870682 0.719958 0.246453 4 6 0 0.296312 1.649604 0.425335 5 1 0 -1.525332 -2.631966 0.083355 6 1 0 0.848451 -2.248625 0.353992 7 6 0 -1.698164 -1.557787 0.058916 8 6 0 -2.159109 1.205094 -0.005512 9 1 0 0.074252 2.696935 0.137150 10 6 0 -3.213644 0.313957 -0.218918 11 6 0 -2.981277 -1.065578 -0.188169 12 1 0 -2.340463 2.278776 -0.039905 13 1 0 -4.215329 0.693185 -0.413404 14 1 0 -3.804244 -1.758745 -0.358246 15 1 0 0.986609 -1.055078 1.630942 16 1 0 0.694627 1.636480 1.457739 17 8 0 1.330246 1.281258 -0.494872 18 8 0 3.186389 -0.285892 0.371646 19 16 0 1.983928 -0.271037 -0.461031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482033 0.000000 3 C 2.496895 1.409644 0.000000 4 C 2.854232 2.502848 1.502703 0.000000 5 H 2.733338 2.164461 3.419146 4.665530 0.000000 6 H 1.105199 2.167478 3.432123 3.937783 2.419719 7 C 2.512793 1.403696 2.430641 3.794674 1.088268 8 C 3.783635 2.433164 1.399602 2.532253 3.890063 9 H 3.942930 3.442944 2.193921 1.108722 5.564059 10 C 4.287142 2.805240 2.422989 3.810355 3.408845 11 C 3.790372 2.425924 2.798507 4.300137 2.155707 12 H 4.656859 3.421243 2.161520 2.750434 4.979459 13 H 5.375720 3.893821 3.409221 4.687550 4.305750 14 H 4.666892 3.412270 3.887854 5.389378 2.480114 15 H 1.110998 2.144908 2.918406 3.040608 3.345363 16 H 2.946362 2.910197 2.181151 1.106655 5.003676 17 O 2.730496 2.874761 2.389290 1.432299 4.878728 18 O 2.612473 3.840863 4.181775 3.478732 5.271385 19 S 1.843480 2.749986 3.103451 2.706022 4.264416 6 7 8 9 10 6 H 0.000000 7 C 2.655103 0.000000 8 C 4.593781 2.801808 0.000000 9 H 5.010486 4.609798 2.689580 0.000000 10 C 4.836907 2.424314 1.397037 4.076228 0.000000 11 C 4.044793 1.396316 2.421832 4.857838 1.399305 12 H 5.551728 3.891212 1.089434 2.457042 2.157546 13 H 5.906353 3.409704 2.157886 4.766406 1.088582 14 H 4.732318 2.156381 3.408112 5.928004 2.159702 15 H 1.753352 3.151506 4.204984 4.140219 4.789402 16 H 4.041776 4.229125 3.235893 1.803715 4.453631 17 O 3.662345 4.187854 3.524325 1.995274 4.653897 18 O 3.052637 5.057112 5.562341 4.317134 6.455154 19 S 2.421658 3.934955 4.421676 3.579602 5.235991 11 12 13 14 15 11 C 0.000000 12 H 3.408420 0.000000 13 H 2.160292 2.483691 0.000000 14 H 1.089349 4.306456 2.486763 0.000000 15 H 4.365019 4.997571 5.856273 5.234911 0.000000 16 H 4.849989 3.444888 5.338413 5.921587 2.712883 17 O 4.918428 3.830945 5.577264 5.968523 3.177362 18 O 6.241907 6.106799 7.507352 7.181295 2.648869 19 S 5.035773 5.037783 6.273977 5.977188 2.446572 16 17 18 19 16 H 0.000000 17 O 2.083959 0.000000 18 O 3.329263 2.579162 0.000000 19 S 2.997098 1.684656 1.462697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039173 0.6935668 0.5704618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581897978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785943963039E-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 0.000010127 -0.000145207 -0.000287493 2 6 -0.000005775 -0.000031031 -0.000181049 3 6 -0.000006182 -0.000024851 -0.000069524 4 6 0.000039782 -0.000045664 -0.000191232 5 1 -0.000010899 0.000007254 -0.000020220 6 1 -0.000006826 0.000026593 -0.000043579 7 6 -0.000082392 0.000020836 -0.000120057 8 6 0.000006139 -0.000000164 0.000171418 9 1 0.000003098 -0.000005283 -0.000018455 10 6 -0.000059334 0.000048451 0.000269543 11 6 -0.000062435 0.000051577 0.000117885 12 1 0.000005028 -0.000004695 0.000024044 13 1 0.000009705 0.000000303 0.000042338 14 1 -0.000005242 0.000007475 0.000015852 15 1 -0.000012333 -0.000037790 -0.000055691 16 1 0.000009049 0.000000019 -0.000021730 17 8 -0.000040598 -0.000156449 -0.000337615 18 8 -0.000285447 0.000285860 0.000508348 19 16 0.000494535 0.000002765 0.000197219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508348 RMS 0.000144505 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039281596 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91572 # 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 0.733517 -1.173708 0.542186 2 6 0 -0.634328 -0.670786 0.272264 3 6 0 -0.869832 0.718659 0.243652 4 6 0 0.298118 1.648014 0.417292 5 1 0 -1.528621 -2.631895 0.073687 6 1 0 0.845682 -2.252588 0.329894 7 6 0 -1.700614 -1.557476 0.054053 8 6 0 -2.159572 1.205646 0.001579 9 1 0 0.075610 2.694848 0.127684 10 6 0 -3.216372 0.316295 -0.207488 11 6 0 -2.984838 -1.063532 -0.183274 12 1 0 -2.340120 2.279604 -0.028251 13 1 0 -4.219060 0.697010 -0.393660 14 1 0 -3.809389 -1.755477 -0.350585 15 1 0 0.983867 -1.072914 1.620120 16 1 0 0.699665 1.636817 1.448472 17 8 0 1.328679 1.276845 -0.505701 18 8 0 3.181166 -0.276910 0.390433 19 16 0 1.990410 -0.270970 -0.459431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482157 0.000000 3 C 2.498180 1.409553 0.000000 4 C 2.857847 2.503462 1.502650 0.000000 5 H 2.731861 2.164519 3.418934 4.666118 0.000000 6 H 1.105274 2.166991 3.432017 3.939818 2.418021 7 C 2.512080 1.403852 2.430419 3.795001 1.088276 8 C 3.784646 2.433236 1.399709 2.531551 3.889732 9 H 3.945932 3.442733 2.193771 1.108712 5.563332 10 C 4.287627 2.805609 2.423154 3.809917 3.408722 11 C 3.790065 2.426244 2.798521 4.300111 2.155542 12 H 4.658112 3.421233 2.161534 2.749130 4.979131 13 H 5.376190 3.894179 3.409394 4.686892 4.305635 14 H 4.666207 3.412551 3.887861 5.389341 2.479923 15 H 1.111205 2.144057 2.922431 3.052949 3.336835 16 H 2.953228 2.913424 2.181267 1.106661 5.007714 17 O 2.730841 2.872611 2.388839 1.432389 4.876280 18 O 2.611181 3.837591 4.174121 3.466702 5.275261 19 S 1.843353 2.753993 3.107196 2.704624 4.271037 6 7 8 9 10 6 H 0.000000 7 C 2.653845 0.000000 8 C 4.593335 2.801470 0.000000 9 H 5.011090 4.608975 2.688804 0.000000 10 C 4.836137 2.424240 1.396954 4.075169 0.000000 11 C 4.043523 1.396258 2.421652 4.856794 1.399327 12 H 5.551430 3.890877 1.089438 2.456114 2.157435 13 H 5.905529 3.409652 2.157873 4.765223 1.088572 14 H 4.730735 2.156355 3.407956 5.926833 2.159718 15 H 1.753684 3.145442 4.206272 4.153111 4.786655 16 H 4.049693 4.231932 3.233365 1.803705 4.452116 17 O 3.659017 4.186086 3.525663 1.995518 4.655006 18 O 3.059650 5.058140 5.556318 4.306374 6.452744 19 S 2.420795 3.942387 4.428913 3.578720 5.245849 11 12 13 14 15 11 C 0.000000 12 H 3.408262 0.000000 13 H 2.160342 2.483655 0.000000 14 H 1.089342 4.306336 2.486842 0.000000 15 H 4.359236 5.000540 5.853067 5.227320 0.000000 16 H 4.850777 3.440085 5.335780 5.922486 2.729996 17 O 4.918104 3.833220 5.579084 5.968147 3.187378 18 O 6.242397 6.098825 7.505110 7.183532 2.640810 19 S 5.045543 5.044287 6.284809 5.987760 2.445563 16 17 18 19 16 H 0.000000 17 O 2.084233 0.000000 18 O 3.307513 2.578550 0.000000 19 S 2.990947 1.683971 1.462944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074987 0.6928700 0.5699913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582659454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786656084052E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000012379 -0.000132174 -0.000258934 2 6 -0.000004381 -0.000027738 -0.000161729 3 6 -0.000007016 -0.000021690 -0.000064604 4 6 0.000034693 -0.000040096 -0.000172978 5 1 -0.000010209 0.000007171 -0.000017807 6 1 -0.000006255 0.000029487 -0.000038769 7 6 -0.000075622 0.000020250 -0.000105485 8 6 0.000010257 -0.000002887 0.000151705 9 1 0.000002710 -0.000004938 -0.000016990 10 6 -0.000048879 0.000041510 0.000241240 11 6 -0.000051340 0.000045261 0.000108036 12 1 0.000005256 -0.000004921 0.000021278 13 1 0.000010950 -0.000000645 0.000038080 14 1 -0.000003869 0.000006709 0.000014603 15 1 -0.000012021 -0.000034469 -0.000055718 16 1 0.000007657 0.000000447 -0.000019640 17 8 -0.000029047 -0.000139557 -0.000295968 18 8 -0.000279480 0.000253432 0.000440124 19 16 0.000444219 0.000004846 0.000193555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444219 RMS 0.000129595 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044883032 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18503 # 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 0.732913 -1.179588 0.529271 2 6 0 -0.634437 -0.672267 0.264410 3 6 0 -0.868912 0.717352 0.240746 4 6 0 0.299910 1.646492 0.409150 5 1 0 -1.531930 -2.631811 0.064195 6 1 0 0.842918 -2.256404 0.305297 7 6 0 -1.703043 -1.557166 0.049291 8 6 0 -2.159909 1.206148 0.008587 9 1 0 0.076914 2.692770 0.117943 10 6 0 -3.218955 0.318570 -0.196035 11 6 0 -2.988318 -1.061525 -0.178252 12 1 0 -2.339615 2.280368 -0.016743 13 1 0 -4.222587 0.700746 -0.373885 14 1 0 -3.814449 -1.752259 -0.342702 15 1 0 0.981116 -1.091111 1.608994 16 1 0 0.704512 1.637397 1.439169 17 8 0 1.327315 1.272496 -0.516344 18 8 0 3.175547 -0.267983 0.409130 19 16 0 1.996806 -0.270851 -0.457753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482287 0.000000 3 C 2.499494 1.409461 0.000000 4 C 2.861581 2.504116 1.502600 0.000000 5 H 2.730341 2.164576 3.418721 4.666744 0.000000 6 H 1.105349 2.166504 3.431873 3.941856 2.416394 7 C 2.511341 1.404009 2.430198 3.795358 1.088284 8 C 3.785666 2.433301 1.399819 2.530823 3.889393 9 H 3.949010 3.442520 2.193614 1.108705 5.562592 10 C 4.288101 2.805976 2.423326 3.809467 3.408596 11 C 3.789735 2.426567 2.798544 4.300098 2.155376 12 H 4.659384 3.421218 2.161547 2.747777 4.978796 13 H 5.376647 3.894535 3.409572 4.686209 4.305518 14 H 4.665490 3.412835 3.887876 5.389318 2.479732 15 H 1.111411 2.143210 2.926644 3.065638 3.327996 16 H 2.960427 2.916744 2.181368 1.106673 5.011822 17 O 2.731179 2.870567 2.388469 1.432471 4.874004 18 O 2.609964 3.834106 4.166159 3.454634 5.278920 19 S 1.843215 2.757915 3.110754 2.703180 4.277679 6 7 8 9 10 6 H 0.000000 7 C 2.652619 0.000000 8 C 4.592850 2.801123 0.000000 9 H 5.011605 4.608136 2.688006 0.000000 10 C 4.835353 2.424162 1.396869 4.074084 0.000000 11 C 4.042267 1.396198 2.421469 4.855730 1.399347 12 H 5.551083 3.890534 1.089442 2.455163 2.157321 13 H 5.904689 3.409596 2.157859 4.764007 1.088561 14 H 4.729179 2.156329 3.407798 5.925638 2.159736 15 H 1.754033 3.139203 4.207700 4.166362 4.783924 16 H 4.057894 4.234775 3.230704 1.803699 4.450482 17 O 3.655525 4.184496 3.527136 1.995746 4.656302 18 O 3.066880 5.058865 5.549828 4.295623 6.449801 19 S 2.419942 3.949758 4.435908 3.577774 5.255481 11 12 13 14 15 11 C 0.000000 12 H 3.408101 0.000000 13 H 2.160391 2.483614 0.000000 14 H 1.089335 4.306213 2.486922 0.000000 15 H 4.353336 5.003714 5.849879 5.219548 0.000000 16 H 4.851518 3.435084 5.332990 5.923331 2.747746 17 O 4.917993 3.835595 5.581094 5.968001 3.197429 18 O 6.242432 6.090359 7.502262 7.185289 2.633009 19 S 5.055171 5.050521 6.295386 5.998208 2.444564 16 17 18 19 16 H 0.000000 17 O 2.084483 0.000000 18 O 3.285950 2.577894 0.000000 19 S 2.984921 1.683322 1.463189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107728 0.6922196 0.5695583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592649184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787288029168E-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=1.10D-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 0.000014537 -0.000119171 -0.000230190 2 6 -0.000003118 -0.000024579 -0.000142574 3 6 -0.000008197 -0.000018530 -0.000059427 4 6 0.000029631 -0.000034796 -0.000154445 5 1 -0.000009510 0.000007050 -0.000015450 6 1 -0.000005702 0.000032500 -0.000033808 7 6 -0.000069029 0.000019666 -0.000091261 8 6 0.000013606 -0.000005375 0.000132319 9 1 0.000002342 -0.000004612 -0.000015428 10 6 -0.000039251 0.000034988 0.000213162 11 6 -0.000040777 0.000039040 0.000098086 12 1 0.000005396 -0.000005092 0.000018555 13 1 0.000012077 -0.000001528 0.000033853 14 1 -0.000002523 0.000005968 0.000013343 15 1 -0.000011729 -0.000031050 -0.000055864 16 1 0.000006332 0.000000783 -0.000017559 17 8 -0.000018740 -0.000122868 -0.000255825 18 8 -0.000270922 0.000221115 0.000373480 19 16 0.000395578 0.000006490 0.000189033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395578 RMS 0.000115069 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051976151 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45433 # 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 0.732326 -1.185506 0.516147 2 6 0 -0.634520 -0.673740 0.256521 3 6 0 -0.867926 0.716037 0.237728 4 6 0 0.301682 1.645040 0.400914 5 1 0 -1.535258 -2.631715 0.054905 6 1 0 0.840158 -2.260053 0.280172 7 6 0 -1.705453 -1.556861 0.044645 8 6 0 -2.160121 1.206601 0.015499 9 1 0 0.078154 2.690705 0.107933 10 6 0 -3.221396 0.320780 -0.184564 11 6 0 -2.991719 -1.059563 -0.173091 12 1 0 -2.338951 2.281067 -0.005407 13 1 0 -4.225909 0.704387 -0.354093 14 1 0 -3.819426 -1.749098 -0.334570 15 1 0 0.978360 -1.109681 1.597538 16 1 0 0.709153 1.638221 1.429840 17 8 0 1.326159 1.268224 -0.526793 18 8 0 3.169534 -0.259137 0.427734 19 16 0 2.003120 -0.270678 -0.455998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482423 0.000000 3 C 2.500837 1.409366 0.000000 4 C 2.865436 2.504809 1.502551 0.000000 5 H 2.728772 2.164634 3.418508 4.667408 0.000000 6 H 1.105424 2.166015 3.431685 3.943892 2.414846 7 C 2.510574 1.404169 2.429979 3.795746 1.088293 8 C 3.786697 2.433358 1.399931 2.530069 3.889045 9 H 3.952163 3.442307 2.193451 1.108701 5.561840 10 C 4.288567 2.806341 2.423505 3.809006 3.408465 11 C 3.789382 2.426893 2.798575 4.300099 2.155208 12 H 4.660675 3.421196 2.161562 2.746374 4.978452 13 H 5.377091 3.894889 3.409756 4.685504 4.305398 14 H 4.664740 3.413123 3.887900 5.389308 2.479542 15 H 1.111615 2.142371 2.931058 3.078683 3.318821 16 H 2.967963 2.920154 2.181452 1.106692 5.015992 17 O 2.731511 2.868636 2.388183 1.432544 4.871920 18 O 2.608823 3.830409 4.157902 3.442554 5.282347 19 S 1.843066 2.761755 3.114124 2.701696 4.284347 6 7 8 9 10 6 H 0.000000 7 C 2.651431 0.000000 8 C 4.592321 2.800767 0.000000 9 H 5.012018 4.607285 2.687189 0.000000 10 C 4.834553 2.424078 1.396784 4.072975 0.000000 11 C 4.041028 1.396136 2.421285 4.854648 1.399368 12 H 5.550681 3.890183 1.089447 2.454189 2.157204 13 H 5.903832 3.409536 2.157846 4.762761 1.088550 14 H 4.727653 2.156303 3.407639 5.924424 2.159755 15 H 1.754397 3.132778 4.209284 4.179980 4.781219 16 H 4.066379 4.237645 3.227908 1.803696 4.448726 17 O 3.651866 4.183100 3.528743 1.995958 4.657792 18 O 3.074317 5.059283 5.542882 4.284912 6.446332 19 S 2.419098 3.957073 4.442661 3.576772 5.264890 11 12 13 14 15 11 C 0.000000 12 H 3.407937 0.000000 13 H 2.160441 2.483569 0.000000 14 H 1.089327 4.306088 2.487006 0.000000 15 H 4.347317 5.007111 5.846719 5.211587 0.000000 16 H 4.852203 3.429887 5.330038 5.924112 2.766145 17 O 4.918107 3.838063 5.583297 5.968101 3.207519 18 O 6.242012 6.081419 7.498814 7.186560 2.625473 19 S 5.064661 5.056483 6.305707 6.008537 2.443577 16 17 18 19 16 H 0.000000 17 O 2.084708 0.000000 18 O 3.264606 2.577204 0.000000 19 S 2.979031 1.682708 1.463433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137329 0.6916149 0.5691614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610730024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841174573E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000016597 -0.000106255 -0.000201222 2 6 -0.000001970 -0.000021573 -0.000123595 3 6 -0.000009676 -0.000015372 -0.000053923 4 6 0.000024679 -0.000029798 -0.000135742 5 1 -0.000008800 0.000006897 -0.000013176 6 1 -0.000005168 0.000035614 -0.000028683 7 6 -0.000062575 0.000019095 -0.000077551 8 6 0.000016232 -0.000007607 0.000113478 9 1 0.000002001 -0.000004310 -0.000013778 10 6 -0.000030435 0.000028904 0.000185421 11 6 -0.000030739 0.000032987 0.000087892 12 1 0.000005452 -0.000005209 0.000015911 13 1 0.000013084 -0.000002341 0.000029671 14 1 -0.000001210 0.000005260 0.000012050 15 1 -0.000011456 -0.000027524 -0.000056112 16 1 0.000005089 0.000001025 -0.000015509 17 8 -0.000009797 -0.000106619 -0.000217423 18 8 -0.000259945 0.000189291 0.000308599 19 16 0.000348636 0.000007537 0.000183692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348636 RMS 0.000101008 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061140948 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72364 # 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 0.731754 -1.191457 0.502803 2 6 0 -0.634577 -0.675204 0.248601 3 6 0 -0.866878 0.714716 0.234596 4 6 0 0.303430 1.643663 0.392588 5 1 0 -1.538602 -2.631609 0.045841 6 1 0 0.837404 -2.263516 0.254498 7 6 0 -1.707841 -1.556562 0.040128 8 6 0 -2.160212 1.207004 0.022302 9 1 0 0.079325 2.688656 0.097661 10 6 0 -3.223693 0.322923 -0.173082 11 6 0 -2.995039 -1.057648 -0.167779 12 1 0 -2.338133 2.281703 0.005736 13 1 0 -4.229027 0.707929 -0.334297 14 1 0 -3.824316 -1.746001 -0.326169 15 1 0 0.975601 -1.128633 1.585730 16 1 0 0.713579 1.639290 1.420490 17 8 0 1.325215 1.264041 -0.537041 18 8 0 3.163131 -0.250393 0.446241 19 16 0 2.009351 -0.270446 -0.454164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482564 0.000000 3 C 2.502210 1.409269 0.000000 4 C 2.869410 2.505540 1.502505 0.000000 5 H 2.727153 2.164692 3.418294 4.668111 0.000000 6 H 1.105499 2.165525 3.431449 3.945915 2.413386 7 C 2.509779 1.404332 2.429761 3.796166 1.088302 8 C 3.787738 2.433409 1.400046 2.529291 3.888689 9 H 3.955386 3.442092 2.193283 1.108700 5.561079 10 C 4.289024 2.806705 2.423691 3.808534 3.408330 11 C 3.789006 2.427223 2.798616 4.300114 2.155040 12 H 4.661986 3.421167 2.161577 2.744923 4.978101 13 H 5.377523 3.895240 3.409946 4.684776 4.305277 14 H 4.663956 3.413415 3.887933 5.389315 2.479352 15 H 1.111818 2.141538 2.935682 3.092091 3.309291 16 H 2.975837 2.923651 2.181519 1.106718 5.020215 17 O 2.731838 2.866826 2.387980 1.432608 4.870039 18 O 2.607757 3.826501 4.149361 3.430483 5.285527 19 S 1.842905 2.765513 3.117310 2.700179 4.291044 6 7 8 9 10 6 H 0.000000 7 C 2.650285 0.000000 8 C 4.591745 2.800402 0.000000 9 H 5.012314 4.606425 2.686354 0.000000 10 C 4.833735 2.423990 1.396698 4.071846 0.000000 11 C 4.039808 1.396072 2.421098 4.853552 1.399388 12 H 5.550219 3.889823 1.089453 2.453195 2.157084 13 H 5.902956 3.409471 2.157831 4.761488 1.088539 14 H 4.726164 2.156276 3.407479 5.923194 2.159775 15 H 1.754776 3.126158 4.211036 4.193967 4.778545 16 H 4.075140 4.240536 3.224977 1.803698 4.446842 17 O 3.648034 4.181908 3.530484 1.996150 4.659477 18 O 3.081954 5.059384 5.535495 4.274269 6.442342 19 S 2.418262 3.964332 4.449171 3.575723 5.274072 11 12 13 14 15 11 C 0.000000 12 H 3.407770 0.000000 13 H 2.160490 2.483519 0.000000 14 H 1.089320 4.305960 2.487092 0.000000 15 H 4.341176 5.010748 5.843596 5.203431 0.000000 16 H 4.852826 3.424495 5.326919 5.924821 2.785203 17 O 4.918453 3.840619 5.585693 5.968458 3.217650 18 O 6.241132 6.072022 7.494773 7.187341 2.618211 19 S 5.074014 5.062171 6.315769 6.018747 2.442599 16 17 18 19 16 H 0.000000 17 O 2.084907 0.000000 18 O 3.243511 2.576487 0.000000 19 S 2.973288 1.682130 1.463673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163731 0.6910555 0.5687996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636072484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788317135211E-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 0.000018553 -0.000093495 -0.000172035 2 6 -0.000000922 -0.000018738 -0.000104839 3 6 -0.000011406 -0.000012229 -0.000048052 4 6 0.000019901 -0.000025143 -0.000116977 5 1 -0.000008081 0.000006718 -0.000011006 6 1 -0.000004654 0.000038805 -0.000023386 7 6 -0.000056249 0.000018544 -0.000064496 8 6 0.000018176 -0.000009564 0.000095357 9 1 0.000001694 -0.000004036 -0.000012055 10 6 -0.000022417 0.000023270 0.000158131 11 6 -0.000021235 0.000027167 0.000077380 12 1 0.000005431 -0.000005279 0.000013370 13 1 0.000013968 -0.000003081 0.000025557 14 1 0.000000067 0.000004588 0.000010708 15 1 -0.000011201 -0.000023888 -0.000056444 16 1 0.000003938 0.000001173 -0.000013509 17 8 -0.000002286 -0.000090996 -0.000180945 18 8 -0.000246722 0.000158300 0.000245661 19 16 0.000303446 0.000007884 0.000177581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303446 RMS 0.000087509 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073277032 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99295 # 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 0.731199 -1.197435 0.489232 2 6 0 -0.634608 -0.676656 0.240651 3 6 0 -0.865770 0.713393 0.231347 4 6 0 0.305148 1.642364 0.384177 5 1 0 -1.541956 -2.631496 0.037024 6 1 0 0.834653 -2.266774 0.228259 7 6 0 -1.710205 -1.556269 0.035752 8 6 0 -2.160183 1.207357 0.028988 9 1 0 0.080423 2.686626 0.087134 10 6 0 -3.225847 0.324995 -0.161596 11 6 0 -2.998274 -1.055785 -0.162310 12 1 0 -2.337165 2.282275 0.016670 13 1 0 -4.231940 0.711370 -0.314513 14 1 0 -3.829114 -1.742972 -0.317487 15 1 0 0.972842 -1.147972 1.573549 16 1 0 0.717784 1.640606 1.411127 17 8 0 1.324482 1.259956 -0.547084 18 8 0 3.156341 -0.241769 0.464648 19 16 0 2.015497 -0.270154 -0.452251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482711 0.000000 3 C 2.503612 1.409169 0.000000 4 C 2.873501 2.506311 1.502462 0.000000 5 H 2.725483 2.164750 3.418080 4.668853 0.000000 6 H 1.105575 2.165031 3.431157 3.947916 2.412025 7 C 2.508956 1.404497 2.429546 3.796617 1.088312 8 C 3.788791 2.433451 1.400163 2.528488 3.888324 9 H 3.958677 3.441875 2.193109 1.108702 5.560310 10 C 4.289473 2.807066 2.423886 3.808051 3.408192 11 C 3.788606 2.427557 2.798666 4.300146 2.154869 12 H 4.663319 3.421130 2.161592 2.743422 4.977742 13 H 5.377945 3.895590 3.410143 4.684025 4.305153 14 H 4.663139 3.413710 3.887976 5.389337 2.479162 15 H 1.112017 2.140713 2.940523 3.105865 3.299388 16 H 2.984049 2.927231 2.181570 1.106751 5.024484 17 O 2.732161 2.865139 2.387862 1.432663 4.868372 18 O 2.606764 3.822381 4.140548 3.418440 5.288445 19 S 1.842732 2.769190 3.120315 2.698634 4.297767 6 7 8 9 10 6 H 0.000000 7 C 2.649185 0.000000 8 C 4.591116 2.800027 0.000000 9 H 5.012480 4.605556 2.685504 0.000000 10 C 4.832899 2.423895 1.396611 4.070699 0.000000 11 C 4.038610 1.396007 2.420909 4.852447 1.399408 12 H 5.549688 3.889455 1.089459 2.452182 2.156961 13 H 5.902060 3.409402 2.157817 4.760192 1.088528 14 H 4.724715 2.156250 3.407318 5.921954 2.159796 15 H 1.755170 3.119338 4.212967 4.208324 4.775913 16 H 4.084172 4.243442 3.221911 1.803703 4.444830 17 O 3.644024 4.180926 3.532353 1.996323 4.661356 18 O 3.089783 5.059163 5.527676 4.263718 6.437835 19 S 2.417432 3.971535 4.455439 3.574632 5.283026 11 12 13 14 15 11 C 0.000000 12 H 3.407600 0.000000 13 H 2.160540 2.483465 0.000000 14 H 1.089312 4.305831 2.487181 0.000000 15 H 4.334913 5.014640 5.840521 5.195077 0.000000 16 H 4.853382 3.418912 5.323634 5.925453 2.804925 17 O 4.919037 3.843255 5.588279 5.969074 3.227825 18 O 6.239790 6.062185 7.490145 7.187623 2.611232 19 S 5.083225 5.067587 6.325570 6.028834 2.441631 16 17 18 19 16 H 0.000000 17 O 2.085082 0.000000 18 O 3.222689 2.575750 0.000000 19 S 2.967700 1.681586 1.463911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186876 0.6905412 0.5684723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668110529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717758325E-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 0.000020417 -0.000080951 -0.000142690 2 6 0.000000034 -0.000016081 -0.000086346 3 6 -0.000013334 -0.000009129 -0.000041812 4 6 0.000015357 -0.000020864 -0.000098273 5 1 -0.000007356 0.000006518 -0.000008963 6 1 -0.000004158 0.000042052 -0.000017917 7 6 -0.000050071 0.000018022 -0.000052214 8 6 0.000019484 -0.000011246 0.000078082 9 1 0.000001424 -0.000003792 -0.000010271 10 6 -0.000015197 0.000018101 0.000131407 11 6 -0.000012273 0.000021627 0.000066521 12 1 0.000005340 -0.000005305 0.000010943 13 1 0.000014728 -0.000003750 0.000021550 14 1 0.000001302 0.000003960 0.000009300 15 1 -0.000010969 -0.000020142 -0.000056848 16 1 0.000002882 0.000001228 -0.000011575 17 8 0.000003796 -0.000076192 -0.000146506 18 8 -0.000231414 0.000128431 0.000184874 19 16 0.000260008 0.000007512 0.000170737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260008 RMS 0.000074694 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089860319 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26225 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 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 -0.07514 -14.26225 2 -0.07510 -13.99295 3 -0.07506 -13.72364 4 -0.07500 -13.45433 5 -0.07494 -13.18503 6 -0.07487 -12.91572 7 -0.07479 -12.64642 8 -0.07470 -12.37711 9 -0.07460 -12.10781 10 -0.07450 -11.83850 11 -0.07439 -11.56920 12 -0.07427 -11.29989 13 -0.07414 -11.03059 14 -0.07400 -10.76129 15 -0.07385 -10.49200 16 -0.07370 -10.22270 17 -0.07353 -9.95342 18 -0.07336 -9.68414 19 -0.07318 -9.41487 20 -0.07299 -9.14561 21 -0.07278 -8.87635 22 -0.07257 -8.60711 23 -0.07234 -8.33788 24 -0.07210 -8.06866 25 -0.07184 -7.79945 26 -0.07156 -7.53028 27 -0.07126 -7.26116 28 -0.07093 -6.99212 29 -0.07056 -6.72317 30 -0.07015 -6.45430 31 -0.06967 -6.18546 32 -0.06912 -5.91657 33 -0.06846 -5.64762 34 -0.06768 -5.37867 35 -0.06675 -5.10982 36 -0.06564 -4.84123 37 -0.06428 -4.57294 38 -0.06255 -4.30469 39 -0.06032 -4.03648 40 -0.05744 -3.76839 41 -0.05370 -3.49989 42 -0.04902 -3.23094 43 -0.04351 -2.96178 44 -0.03738 -2.69253 45 -0.03094 -2.42326 46 -0.02450 -2.15398 47 -0.01838 -1.88470 48 -0.01290 -1.61541 49 -0.00832 -1.34613 50 -0.00481 -1.07687 51 -0.00239 -0.80761 52 -0.00092 -0.53839 53 -0.00020 -0.26922 54 0.00000 0.00000 55 -0.00014 0.26922 56 -0.00050 0.53843 57 -0.00098 0.80768 58 -0.00151 1.07694 59 -0.00207 1.34621 60 -0.00262 1.61547 61 -0.00315 1.88475 62 -0.00365 2.15402 63 -0.00411 2.42330 64 -0.00454 2.69258 65 -0.00494 2.96186 66 -0.00531 3.23115 67 -0.00564 3.50044 68 -0.00595 3.76973 69 -0.00623 4.03902 70 -0.00649 4.30832 71 -0.00673 4.57762 72 -0.00695 4.84692 73 -0.00715 5.11622 74 -0.00734 5.38552 75 -0.00752 5.65483 76 -0.00768 5.92413 77 -0.00784 6.19344 78 -0.00798 6.46274 79 -0.00811 6.73205 80 -0.00823 7.00136 81 -0.00835 7.27066 82 -0.00846 7.53996 83 -0.00856 7.80926 84 -0.00865 8.07856 85 -0.00874 8.34785 86 -0.00882 8.61714 87 -0.00890 8.88643 88 -0.00897 9.15571 89 -0.00904 9.42500 90 -0.00910 9.69428 91 -0.00917 9.96356 92 -0.00922 10.23284 93 -0.00928 10.50213 94 -0.00933 10.77142 95 -0.00938 11.04070 96 -0.00943 11.30999 97 -0.00948 11.57928 98 -0.00952 11.84856 99 -0.00956 12.11783 -------------------------------------------------------------------------- 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 0.731199 -1.197435 0.489232 2 6 0 -0.634608 -0.676656 0.240651 3 6 0 -0.865770 0.713393 0.231347 4 6 0 0.305148 1.642364 0.384177 5 1 0 -1.541956 -2.631496 0.037024 6 1 0 0.834653 -2.266774 0.228259 7 6 0 -1.710205 -1.556269 0.035752 8 6 0 -2.160183 1.207357 0.028988 9 1 0 0.080423 2.686626 0.087134 10 6 0 -3.225847 0.324995 -0.161596 11 6 0 -2.998274 -1.055785 -0.162310 12 1 0 -2.337165 2.282275 0.016670 13 1 0 -4.231940 0.711370 -0.314513 14 1 0 -3.829114 -1.742972 -0.317487 15 1 0 0.972842 -1.147972 1.573549 16 1 0 0.717784 1.640606 1.411127 17 8 0 1.324482 1.259956 -0.547084 18 8 0 3.156341 -0.241769 0.464648 19 16 0 2.015497 -0.270154 -0.452251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482711 0.000000 3 C 2.503612 1.409169 0.000000 4 C 2.873501 2.506311 1.502462 0.000000 5 H 2.725483 2.164750 3.418080 4.668853 0.000000 6 H 1.105575 2.165031 3.431157 3.947916 2.412025 7 C 2.508956 1.404497 2.429546 3.796617 1.088312 8 C 3.788791 2.433451 1.400163 2.528488 3.888324 9 H 3.958677 3.441875 2.193109 1.108702 5.560310 10 C 4.289473 2.807066 2.423886 3.808051 3.408192 11 C 3.788606 2.427557 2.798666 4.300146 2.154869 12 H 4.663319 3.421130 2.161592 2.743422 4.977742 13 H 5.377945 3.895590 3.410143 4.684025 4.305153 14 H 4.663139 3.413710 3.887976 5.389337 2.479162 15 H 1.112017 2.140713 2.940523 3.105865 3.299388 16 H 2.984049 2.927231 2.181570 1.106751 5.024484 17 O 2.732161 2.865139 2.387862 1.432663 4.868372 18 O 2.606764 3.822381 4.140548 3.418440 5.288445 19 S 1.842732 2.769190 3.120315 2.698634 4.297767 6 7 8 9 10 6 H 0.000000 7 C 2.649185 0.000000 8 C 4.591116 2.800027 0.000000 9 H 5.012480 4.605556 2.685504 0.000000 10 C 4.832899 2.423895 1.396611 4.070699 0.000000 11 C 4.038610 1.396007 2.420909 4.852447 1.399408 12 H 5.549688 3.889455 1.089459 2.452182 2.156961 13 H 5.902060 3.409402 2.157817 4.760192 1.088528 14 H 4.724715 2.156250 3.407318 5.921954 2.159796 15 H 1.755170 3.119338 4.212967 4.208324 4.775913 16 H 4.084172 4.243442 3.221911 1.803703 4.444830 17 O 3.644024 4.180926 3.532353 1.996323 4.661356 18 O 3.089783 5.059163 5.527676 4.263718 6.437835 19 S 2.417432 3.971535 4.455439 3.574632 5.283026 11 12 13 14 15 11 C 0.000000 12 H 3.407600 0.000000 13 H 2.160540 2.483465 0.000000 14 H 1.089312 4.305831 2.487181 0.000000 15 H 4.334913 5.014640 5.840521 5.195077 0.000000 16 H 4.853382 3.418912 5.323634 5.925453 2.804925 17 O 4.919037 3.843255 5.588279 5.969074 3.227825 18 O 6.239790 6.062185 7.490145 7.187623 2.611232 19 S 5.083225 5.067587 6.325570 6.028834 2.441631 16 17 18 19 16 H 0.000000 17 O 2.085082 0.000000 18 O 3.222689 2.575750 0.000000 19 S 2.967700 1.681586 1.463911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186876 0.6905412 0.5684723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.23486 0.08871 -0.00199 0.43910 -0.02211 2 1PX 0.04594 -0.10118 -0.01379 -0.11261 0.00121 3 1PY 0.07174 0.02126 0.03084 0.00935 -0.02649 4 1PZ -0.03328 -0.00534 -0.00203 -0.01548 -0.01504 5 2 C 1S 0.16179 0.36636 -0.05406 0.40521 -0.03685 6 1PX 0.04760 -0.09597 0.09322 0.10713 -0.06891 7 1PY 0.02417 0.05704 0.05538 -0.10274 -0.17202 8 1PZ 0.00142 -0.01474 0.00953 0.02032 -0.02316 9 3 C 1S 0.13836 0.38673 0.06260 -0.00691 -0.39686 10 1PX 0.04660 -0.05872 0.14957 0.11664 -0.00009 11 1PY -0.02644 -0.06623 0.07162 -0.16305 -0.10424 12 1PZ -0.00126 -0.01546 0.00448 0.02395 -0.01488 13 4 C 1S 0.15808 0.18675 0.35684 -0.09998 -0.26155 14 1PX 0.04587 -0.04498 0.11265 -0.03327 0.18873 15 1PY -0.07023 -0.05382 -0.06270 -0.03247 0.00745 16 1PZ -0.03589 -0.02637 -0.10538 0.04685 -0.06637 17 5 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12770 18 6 H 1S 0.08055 0.03124 -0.01729 0.19317 0.00580 19 7 C 1S 0.06073 0.31984 -0.18965 0.18542 0.29810 20 1PX 0.02466 -0.00466 0.04357 0.16766 -0.10223 21 1PY 0.02584 0.12446 -0.04971 0.00394 0.00083 22 1PZ 0.00383 0.00282 0.00423 0.02922 -0.01818 23 8 C 1S 0.04815 0.32924 -0.11852 -0.29847 -0.26225 24 1PX 0.02384 0.04085 0.06018 0.06627 -0.14618 25 1PY -0.01831 -0.11655 0.06892 0.03517 -0.03610 26 1PZ 0.00206 0.00356 0.00685 0.01321 -0.02761 27 9 H 1S 0.04245 0.07005 0.12982 -0.06350 -0.12511 28 10 C 1S 0.02881 0.30163 -0.21274 -0.33314 0.10969 29 1PX 0.01765 0.11454 -0.04879 -0.04826 -0.04807 30 1PY -0.00432 -0.03870 0.04145 -0.02003 -0.15581 31 1PZ 0.00245 0.01719 -0.00750 -0.00752 -0.01236 32 11 C 1S 0.03083 0.30218 -0.22920 -0.15383 0.35749 33 1PX 0.01736 0.09431 -0.04622 0.06416 0.04712 34 1PY 0.00840 0.07322 -0.04411 -0.11119 -0.02610 35 1PZ 0.00293 0.01751 -0.00911 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-0.01265 21 1PY -0.09980 -0.00739 0.25701 -0.03305 -0.00135 22 1PZ 0.01879 0.00242 -0.02018 0.00364 -0.01420 23 8 C 1S 0.31478 0.15695 -0.20985 0.05133 -0.11621 24 1PX -0.04943 -0.00288 -0.09938 -0.01181 0.02096 25 1PY -0.10449 -0.01197 -0.34624 0.04188 -0.09793 26 1PZ -0.01419 -0.00334 -0.02002 -0.00461 0.00888 27 9 H 1S -0.30203 0.46628 0.05160 -0.13905 -0.05630 28 10 C 1S -0.39215 -0.08417 -0.20629 -0.03459 0.07601 29 1PX -0.08593 -0.04075 0.07002 0.02406 -0.09912 30 1PY 0.04440 -0.01696 -0.05893 -0.02751 0.08878 31 1PZ -0.01003 -0.00588 0.00906 0.00427 -0.01609 32 11 C 1S 0.40798 0.14328 -0.06255 0.00034 -0.01820 33 1PX 0.05185 -0.03919 0.06176 0.01384 0.02649 34 1PY 0.05657 -0.05956 0.08362 0.00546 0.05442 35 1PZ 0.00935 -0.00724 0.01310 0.00208 0.00928 36 12 H 1S -0.14847 -0.13055 0.44019 -0.07003 0.17442 37 13 H 1S 0.22756 0.04088 0.22704 0.05556 -0.16991 38 14 H 1S -0.25177 -0.17507 0.12666 0.01193 0.06484 39 15 H 1S 0.06087 0.20829 -0.04550 -0.07273 0.44249 40 16 H 1S -0.03918 0.39463 0.02578 -0.04551 -0.11233 41 17 O 1S 0.00205 -0.00227 -0.00253 0.00354 -0.00632 42 1PX 0.00274 -0.00143 -0.00750 0.02801 -0.01620 43 1PY -0.00479 -0.00904 -0.01536 -0.10515 0.06927 44 1PZ 0.00261 0.02208 -0.00071 -0.05221 -0.01880 45 18 O 1S -0.00105 -0.00034 0.00216 0.00947 -0.01125 46 1PX -0.01067 0.01417 0.00440 0.06632 0.06160 47 1PY 0.02408 -0.05224 -0.00599 -0.07284 0.05312 48 1PZ 0.01584 -0.02430 -0.01476 -0.15608 -0.03765 49 19 S 1S -0.00119 -0.00959 -0.00465 -0.04789 -0.00215 50 1PX 0.01024 -0.00728 -0.00405 -0.01058 -0.00391 51 1PY -0.01187 0.00793 0.00325 -0.00134 0.02666 52 1PZ -0.00801 0.01762 -0.00028 0.06303 0.04022 53 1D 0 -0.09119 0.12744 0.07322 0.70551 0.19114 54 1D+1 0.00764 -0.05446 -0.00350 0.00686 0.11539 55 1D-1 -0.03329 0.20480 -0.00761 0.38443 0.13702 56 1D+2 0.01139 0.02597 -0.02434 -0.38102 -0.12447 57 1D-2 -0.09520 0.15175 0.03408 0.16255 -0.43956 51 52 53 54 55 V V V V V Eigenvalues -- 0.21368 0.21501 0.21779 0.22141 0.23000 1 1 C 1S -0.21637 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4 1PZ 1.20306 5 2 C 1S 1.08015 6 1PX 0.91837 7 1PY 0.94807 8 1PZ 0.96041 9 3 C 1S 1.10299 10 1PX 0.97870 11 1PY 0.98170 12 1PZ 1.03895 13 4 C 1S 1.09755 14 1PX 0.88130 15 1PY 1.04553 16 1PZ 0.99365 17 5 H 1S 0.84607 18 6 H 1S 0.81069 19 7 C 1S 1.10869 20 1PX 0.98624 21 1PY 1.07083 22 1PZ 1.04092 23 8 C 1S 1.10614 24 1PX 0.97079 25 1PY 1.06288 26 1PZ 0.98362 27 9 H 1S 0.84572 28 10 C 1S 1.10544 29 1PX 1.05416 30 1PY 0.98839 31 1PZ 1.01909 32 11 C 1S 1.10538 33 1PX 1.02019 34 1PY 1.00730 35 1PZ 0.97797 36 12 H 1S 0.85089 37 13 H 1S 0.84898 38 14 H 1S 0.85399 39 15 H 1S 0.79209 40 16 H 1S 0.86360 41 17 O 1S 1.86895 42 1PX 1.57546 43 1PY 1.51707 44 1PZ 1.60066 45 18 O 1S 1.88471 46 1PX 1.46102 47 1PY 1.69748 48 1PZ 1.65641 49 19 S 1S 1.84000 50 1PX 0.75966 51 1PY 0.76527 52 1PZ 1.05829 53 1D 0 0.08065 54 1D+1 0.07201 55 1D-1 0.03073 56 1D+2 0.06387 57 1D-2 0.10893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.907010 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0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.792089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863597 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.562140 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.699624 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.779399 Mulliken charges: 1 1 C -0.611403 2 C 0.092990 3 C -0.102340 4 C -0.018033 5 H 0.153932 6 H 0.189310 7 C -0.206678 8 C -0.123439 9 H 0.154282 10 C -0.167082 11 C -0.110840 12 H 0.149115 13 H 0.151021 14 H 0.146014 15 H 0.207911 16 H 0.136403 17 O -0.562140 18 O -0.699624 19 S 1.220601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214182 2 C 0.092990 3 C -0.102340 4 C 0.272652 7 C -0.052747 8 C 0.025676 10 C -0.016060 11 C 0.035174 17 O -0.562140 18 O -0.699624 19 S 1.220601 APT charges: 1 1 C -0.611403 2 C 0.092990 3 C -0.102340 4 C -0.018033 5 H 0.153932 6 H 0.189310 7 C -0.206678 8 C -0.123439 9 H 0.154282 10 C -0.167082 11 C -0.110840 12 H 0.149115 13 H 0.151021 14 H 0.146014 15 H 0.207911 16 H 0.136403 17 O -0.562140 18 O -0.699624 19 S 1.220601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.214182 2 C 0.092990 3 C -0.102340 4 C 0.272652 7 C -0.052747 8 C 0.025676 10 C -0.016060 11 C 0.035174 17 O -0.562140 18 O -0.699624 19 S 1.220601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0449 Y= -0.9985 Z= -0.6143 Tot= 4.2114 N-N= 3.410668110529D+02 E-N=-6.103378778810D+02 KE=-3.436847824402D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159763 -0.937889 2 O -1.112291 -1.079600 3 O -1.071540 -0.938536 4 O -1.004082 -0.990074 5 O -0.982658 -0.936466 6 O -0.916753 -0.876760 7 O -0.870832 -0.846038 8 O -0.806705 -0.727205 9 O -0.787762 -0.760770 10 O -0.716874 -0.689342 11 O -0.653528 -0.585866 12 O -0.621492 -0.559808 13 O -0.610645 -0.550951 14 O -0.586607 -0.584589 15 O -0.563174 -0.500557 16 O -0.544524 -0.497314 17 O -0.535537 -0.492243 18 O -0.527467 -0.491700 19 O -0.518536 -0.446851 20 O -0.494398 -0.437371 21 O -0.476433 -0.434498 22 O -0.468015 -0.421081 23 O -0.456267 -0.359999 24 O -0.448990 -0.416121 25 O -0.406938 -0.292093 26 O -0.399257 -0.282682 27 O -0.366314 -0.388643 28 O -0.359071 -0.383915 29 O -0.326054 -0.275275 30 V -0.005191 -0.252435 31 V -0.002213 -0.275477 32 V 0.010355 -0.147053 33 V 0.030732 -0.157999 34 V 0.044784 -0.116274 35 V 0.083327 -0.234826 36 V 0.112773 -0.148425 37 V 0.123379 -0.197967 38 V 0.133295 -0.196823 39 V 0.156986 -0.230158 40 V 0.164074 -0.217075 41 V 0.168724 -0.170915 42 V 0.173511 -0.205782 43 V 0.175712 -0.223079 44 V 0.183136 -0.228178 45 V 0.190265 -0.240748 46 V 0.195215 -0.245290 47 V 0.199052 -0.258034 48 V 0.204285 -0.250296 49 V 0.207757 -0.123943 50 V 0.209970 -0.213505 51 V 0.213682 -0.148754 52 V 0.215014 -0.226655 53 V 0.217786 -0.228647 54 V 0.221411 -0.192292 55 V 0.230004 -0.123154 56 V 0.234148 -0.106423 57 V 0.266203 -0.030337 Total kinetic energy from orbitals=-3.436847824402D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.619 95.101 11.355 -2.420 30.589 This type of calculation cannot be archived. BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:47:27 2018.