Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14480. 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 16-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,maxcycle=50) pm6 geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/6=50,10=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; 1/6=50,10=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; 1/6=50,10=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 -0.21642 -1.2827 1.58573 C -0.27027 0.09749 1.45665 C 0.90458 -1.39115 -0.53588 C 0.39552 -2.05547 0.57752 H -0.74627 -1.78383 2.39638 H 0.33224 -3.13781 0.60074 C 0.77543 0.80111 0.682 C 1.41999 -0.00326 -0.38975 H 1.19703 -1.94054 -1.43281 H -0.82131 0.69898 2.18028 S -1.61992 0.12194 -0.43764 O -0.7942 -0.81576 -1.215 O -1.88462 1.50988 -0.63229 C 1.11479 2.06932 0.95725 H 0.64435 2.6537 1.73421 H 1.87732 2.61487 0.42203 C 2.40602 0.44699 -1.17752 H 2.82546 1.4407 -1.0977 H 2.86252 -0.14398 -1.95861 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 = 50 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 -0.216421 -1.282702 1.585730 2 6 0 -0.270273 0.097487 1.456651 3 6 0 0.904581 -1.391151 -0.535875 4 6 0 0.395518 -2.055467 0.577517 5 1 0 -0.746272 -1.783829 2.396375 6 1 0 0.332243 -3.137809 0.600735 7 6 0 0.775431 0.801107 0.681999 8 6 0 1.419991 -0.003258 -0.389749 9 1 0 1.197030 -1.940535 -1.432806 10 1 0 -0.821309 0.698975 2.180280 11 16 0 -1.619916 0.121936 -0.437640 12 8 0 -0.794198 -0.815761 -1.214997 13 8 0 -1.884617 1.509880 -0.632291 14 6 0 1.114793 2.069323 0.957251 15 1 0 0.644350 2.653701 1.734209 16 1 0 1.877322 2.614873 0.422027 17 6 0 2.406018 0.446988 -1.177517 18 1 0 2.825463 1.440702 -1.097702 19 1 0 2.862523 -0.143977 -1.958611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387257 0.000000 3 C 2.402002 2.750724 0.000000 4 C 1.410010 2.418960 1.392876 0.000000 5 H 1.090420 2.156155 3.387861 2.164651 0.000000 6 H 2.170868 3.400406 2.161080 1.084439 2.494149 7 C 2.478459 1.479413 2.511154 2.883620 3.454933 8 C 2.866590 2.505261 1.487699 2.489319 3.952925 9 H 3.397374 3.828247 1.091712 2.167263 4.296930 10 H 2.155556 1.090444 3.837293 3.411227 2.493320 11 S 2.834931 2.326042 2.944854 3.135857 3.525172 12 O 2.897573 2.871624 1.917845 2.483023 3.739179 13 O 3.937132 2.994101 4.025531 4.401630 4.617052 14 C 3.661036 2.460883 3.774718 4.204218 4.514579 15 H 4.032151 2.729066 4.645625 4.855524 4.697230 16 H 4.574828 3.466965 4.232261 4.902244 5.489069 17 C 4.183844 3.771409 2.458612 3.658488 5.261766 18 H 4.885775 4.232319 3.467683 4.575390 5.946719 19 H 4.831040 4.640768 2.722711 4.021424 5.888839 6 7 8 9 10 6 H 0.000000 7 C 3.964603 0.000000 8 C 3.462609 1.486978 0.000000 9 H 2.513287 3.488086 2.211498 0.000000 10 H 4.306571 2.191998 3.481610 4.908676 0.000000 11 S 3.938919 2.729936 3.042861 3.630334 2.797186 12 O 3.155576 2.945605 2.498765 2.297291 3.717938 13 O 5.294888 3.050504 3.642643 4.694969 3.114281 14 C 5.277662 1.341381 2.490612 4.668843 2.668735 15 H 5.909633 2.134580 3.488875 5.607356 2.483564 16 H 5.959241 2.138106 2.778982 4.965375 3.747630 17 C 4.507049 2.498402 1.339981 2.688325 4.664112 18 H 5.483028 2.789095 2.135783 3.767871 4.959261 19 H 4.681410 3.495992 2.135891 2.505585 5.604606 11 12 13 14 15 11 S 0.000000 12 O 1.471520 0.000000 13 O 1.426304 2.633850 0.000000 14 C 3.635474 4.084926 3.440361 0.000000 15 H 4.031583 4.775396 3.647509 1.080036 0.000000 16 H 4.380004 4.646086 4.060145 1.079602 1.800986 17 C 4.106242 3.440541 4.453825 2.975982 4.056008 18 H 4.683612 4.267005 4.733524 2.746705 3.774697 19 H 4.740920 3.791552 5.199010 4.056539 5.136557 16 17 18 19 16 H 0.000000 17 C 2.745503 0.000000 18 H 2.141781 1.081560 0.000000 19 H 3.774826 1.080622 1.803814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956261 1.1016006 0.9363410 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.408976419405 -2.423955490105 2.996595420701 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 -0.510741951113 0.184223731517 2.752671461194 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 1.709410355012 -2.628894399490 -1.012656991460 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 0.747420700627 -3.884269705184 1.091348967086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.410249700641 -3.370948277899 4.528492461694 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 0.627848279568 -5.929599667304 1.135224628439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.465352224950 1.513872833138 1.288791332902 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 2.683394101162 -0.006156727741 -0.736518870566 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 2.262058872848 -3.667079701279 -2.707610941555 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 H10 Shell 10 S 6 bf 28 - 28 -1.552049080474 1.320871323734 4.120132093008 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.061197598280 0.230425645740 -0.827019744796 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 -1.500816715286 -1.541564879889 -2.296011582278 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 O13 Shell 13 SP 6 bf 42 - 45 -3.561409995381 2.853259693521 -1.194856826288 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 C14 Shell 14 SP 6 bf 46 - 49 2.106653464858 3.910453750481 1.808942230431 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 H15 Shell 15 S 6 bf 50 - 50 1.217645033725 5.014768128565 3.277180067185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 3.547624443241 4.941393842277 0.797515450683 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 C17 Shell 17 SP 6 bf 52 - 55 4.546715090793 0.844684904686 -2.225184646817 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 H18 Shell 18 S 6 bf 56 - 56 5.339351268601 2.722532219101 -2.074356155521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 5.409384519086 -0.272077099434 -3.701238390857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5532909417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541278898E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58669 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27506 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29773 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28302 -0.16296 0.39602 -0.11297 2 1PX 0.00427 -0.03992 -0.03121 0.01927 0.03171 3 1PY 0.03261 -0.04338 -0.03447 -0.00731 -0.12224 4 1PZ -0.03772 0.08731 0.03377 -0.06432 -0.04831 5 2 C 1S 0.13612 -0.25189 -0.18788 0.16742 -0.33903 6 1PX 0.00152 -0.06308 -0.05363 -0.03929 -0.04862 7 1PY -0.01138 0.07120 0.01113 -0.16976 -0.05830 8 1PZ -0.05514 0.04924 0.02277 0.03359 0.00315 9 3 C 1S 0.08534 -0.30688 -0.16307 0.07356 0.37933 10 1PX -0.02480 0.03352 -0.03789 -0.08466 0.03945 11 1PY 0.03187 -0.05138 -0.02831 -0.11767 0.01503 12 1PZ 0.02667 -0.07936 -0.05413 0.10503 0.00063 13 4 C 1S 0.07804 -0.28540 -0.14946 0.33858 0.18677 14 1PX -0.00908 0.00763 -0.01281 -0.05067 0.06064 15 1PY 0.04381 -0.11362 -0.05614 0.06450 0.01347 16 1PZ -0.00471 0.01955 -0.00359 0.05450 -0.11476 17 5 H 1S 0.02571 -0.08306 -0.04977 0.15432 -0.04955 18 6 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07646 19 7 C 1S 0.12208 -0.26229 -0.25379 -0.26372 -0.35629 20 1PX -0.03357 0.00488 -0.00989 -0.11108 0.06809 21 1PY -0.03010 0.07159 0.01765 -0.11343 -0.12599 22 1PZ -0.01254 0.01806 0.00649 0.07668 -0.13447 23 8 C 1S 0.09642 -0.29669 -0.24436 -0.34320 0.25811 24 1PX -0.03862 0.04825 -0.00090 -0.09982 0.08195 25 1PY -0.00442 0.03581 -0.00903 -0.13132 -0.13767 26 1PZ 0.01846 -0.03498 -0.02841 0.05441 -0.14808 27 9 H 1S 0.02076 -0.09667 -0.05226 0.00666 0.17538 28 10 H 1S 0.04511 -0.06917 -0.06750 0.04974 -0.16008 29 11 S 1S 0.61125 0.09343 0.11896 -0.00070 -0.01374 30 1PX 0.10412 -0.14144 0.14551 -0.02206 -0.02980 31 1PY 0.13469 0.27095 -0.30276 0.02925 0.03417 32 1PZ -0.12867 -0.01758 -0.14969 0.05175 -0.03987 33 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 34 1D+1 -0.02007 0.00941 -0.03639 0.00886 -0.00191 35 1D-1 0.01503 -0.02117 0.04634 -0.00977 -0.00683 36 1D+2 -0.05942 -0.04307 0.01944 -0.00414 -0.00794 37 1D-2 -0.05847 -0.00231 -0.02859 0.00222 -0.00453 38 12 O 1S 0.37403 -0.27276 0.59727 -0.10084 0.01969 39 1PX -0.09401 -0.01973 -0.13306 0.02330 0.05899 40 1PY 0.16050 -0.01289 0.12024 -0.03724 -0.02312 41 1PZ 0.11541 -0.08211 0.09269 0.00980 0.00277 42 13 O 1S 0.47369 0.42967 -0.33870 0.05216 0.09467 43 1PX 0.07212 0.01602 -0.00638 -0.00252 -0.00486 44 1PY -0.25707 -0.15230 0.07577 -0.01190 -0.02037 45 1PZ 0.02071 0.02008 -0.03886 0.01027 -0.00906 46 14 C 1S 0.04182 -0.10382 -0.14569 -0.28329 -0.36014 47 1PX -0.01339 0.01268 0.01483 -0.00359 0.05863 48 1PY -0.02799 0.06515 0.07025 0.08500 0.10819 49 1PZ -0.00762 0.01553 0.01747 0.04931 -0.00812 50 15 H 1S 0.01455 -0.03216 -0.04942 -0.09149 -0.15499 51 16 H 1S 0.01222 -0.03655 -0.05410 -0.13038 -0.11568 52 17 C 1S 0.02795 -0.12917 -0.14403 -0.36937 0.27127 53 1PX -0.01888 0.05785 0.04953 0.08639 -0.05893 54 1PY -0.00558 0.02881 0.01940 0.01331 -0.08019 55 1PZ 0.01251 -0.04587 -0.04692 -0.07865 0.02171 56 18 H 1S 0.00938 -0.04275 -0.05453 -0.15693 0.07426 57 19 H 1S 0.00801 -0.04389 -0.04804 -0.13011 0.12842 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.29883 0.26217 -0.04299 -0.15155 0.21144 2 1PX -0.07650 0.01663 -0.08201 0.01038 -0.11088 3 1PY 0.13489 -0.25074 0.19087 0.00722 0.01521 4 1PZ 0.09299 -0.02092 0.09138 -0.08068 0.13661 5 2 C 1S 0.26472 -0.26040 0.27559 0.04579 -0.13655 6 1PX -0.06607 -0.04449 -0.12065 -0.06009 -0.12134 7 1PY -0.15826 -0.10308 0.05334 0.10338 -0.22558 8 1PZ 0.07085 0.06083 0.16305 -0.06818 0.08532 9 3 C 1S -0.33550 -0.18359 0.25068 0.03584 0.13539 10 1PX 0.05832 -0.05444 0.02309 0.03273 0.13161 11 1PY 0.12475 -0.14171 -0.12685 -0.11887 0.20572 12 1PZ -0.05986 0.06649 -0.16670 0.07629 -0.11323 13 4 C 1S -0.24213 0.32345 -0.10588 0.11440 -0.23694 14 1PX -0.09568 -0.09878 0.06963 0.05355 -0.02414 15 1PY 0.02691 -0.08062 -0.00926 -0.05516 0.13168 16 1PZ 0.19831 0.16183 -0.17872 -0.08838 0.07239 17 5 H 1S 0.15837 0.17143 -0.00712 -0.11081 0.18937 18 6 H 1S -0.11857 0.19703 -0.04709 0.08135 -0.18728 19 7 C 1S -0.14362 -0.12558 -0.21662 -0.03474 -0.20507 20 1PX -0.04398 0.13555 -0.14341 -0.08780 0.13439 21 1PY -0.15780 0.24452 0.14884 0.02407 0.07257 22 1PZ -0.02100 0.00186 0.22546 0.04797 -0.10420 23 8 C 1S 0.11451 -0.15044 -0.23553 -0.10149 0.18763 24 1PX 0.15817 0.17225 0.10666 0.04914 -0.04390 25 1PY 0.10560 0.14108 -0.17718 -0.00792 -0.17909 26 1PZ -0.11516 -0.08497 -0.21656 -0.03608 -0.06275 27 9 H 1S -0.14884 -0.07831 0.24036 0.01704 0.07500 28 10 H 1S 0.11424 -0.11200 0.24349 0.04731 -0.06640 29 11 S 1S 0.04864 -0.00910 -0.07789 0.48626 0.16512 30 1PX 0.00664 -0.04607 -0.00324 0.00179 -0.02100 31 1PY -0.02471 -0.02008 0.01871 -0.05944 -0.01558 32 1PZ 0.02890 -0.06762 0.04458 0.06962 -0.00786 33 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 34 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 35 1D-1 0.00381 0.00578 -0.00429 0.00638 -0.00474 36 1D+2 0.00293 -0.01170 -0.00242 0.00997 0.00393 37 1D-2 0.00062 -0.00759 0.00102 0.00608 -0.00178 38 12 O 1S -0.05031 0.05063 0.13594 -0.46265 -0.15589 39 1PX -0.06769 -0.08122 0.09726 -0.18371 -0.01984 40 1PY 0.04199 -0.00066 -0.08553 0.16078 0.08154 41 1PZ -0.00740 -0.02127 -0.03067 0.16085 0.04601 42 13 O 1S -0.05659 0.04159 0.08319 -0.46899 -0.14908 43 1PX -0.00089 -0.01635 -0.00749 0.04857 0.00608 44 1PY -0.00396 -0.00395 0.03587 -0.22334 -0.09509 45 1PZ 0.00642 -0.01891 0.01489 0.05226 0.00177 46 14 C 1S -0.31327 0.32635 0.18662 -0.00419 0.24493 47 1PX 0.01841 0.05534 -0.03915 -0.02799 0.09290 48 1PY 0.03382 0.06704 0.13314 0.01888 0.20271 49 1PZ 0.00025 -0.01791 0.10699 0.02074 0.00338 50 15 H 1S -0.13800 0.15018 0.18449 0.01921 0.16159 51 16 H 1S -0.12191 0.20298 0.08703 -0.00999 0.20652 52 17 C 1S 0.37686 0.25395 0.17508 0.10571 -0.22435 53 1PX -0.01631 0.06090 0.11037 0.06742 -0.15786 54 1PY -0.00806 0.06978 -0.04450 0.01532 -0.12661 55 1PZ 0.01199 -0.02087 -0.14247 -0.05513 0.09105 56 18 H 1S 0.16068 0.17271 0.08387 0.07088 -0.19839 57 19 H 1S 0.16671 0.11898 0.18436 0.08557 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58669 -0.54654 1 1 C 1S -0.02568 0.00279 -0.16626 -0.06209 -0.01405 2 1PX 0.13835 -0.17888 0.06998 -0.10967 -0.13503 3 1PY 0.20490 0.20093 0.15807 -0.16867 -0.05282 4 1PZ -0.27303 0.11695 -0.09382 -0.12461 0.11956 5 2 C 1S -0.02497 0.03154 0.19436 0.00675 -0.01792 6 1PX 0.08864 -0.18935 -0.13265 -0.20751 -0.09522 7 1PY -0.22094 -0.18539 0.05509 0.16324 0.04544 8 1PZ -0.17322 0.10041 0.16718 -0.14016 -0.00410 9 3 C 1S -0.01777 0.08549 -0.12923 -0.10517 0.04552 10 1PX -0.14272 -0.14205 0.02162 -0.21243 0.05809 11 1PY 0.10336 -0.26806 -0.00757 0.15044 0.01234 12 1PZ 0.22021 -0.05108 0.25306 -0.11513 0.01724 13 4 C 1S -0.05134 -0.05355 0.17599 0.04423 -0.02456 14 1PX 0.00523 0.04671 0.10297 -0.22711 0.02619 15 1PY 0.37516 -0.04615 -0.13170 -0.11048 -0.09775 16 1PZ -0.05538 -0.27902 -0.07117 0.06427 -0.05883 17 5 H 1S -0.25635 0.05653 -0.20643 -0.00572 0.12389 18 6 H 1S -0.26499 -0.00285 0.17095 0.10629 0.05233 19 7 C 1S -0.10776 0.00396 -0.20180 -0.07768 0.01242 20 1PX -0.01850 0.20459 0.02414 -0.15941 -0.02568 21 1PY -0.13197 0.01923 -0.13039 -0.00033 0.02377 22 1PZ -0.03499 -0.23196 -0.02455 -0.13325 -0.08843 23 8 C 1S -0.10192 -0.05184 0.19239 0.06083 -0.01377 24 1PX -0.10625 -0.03513 0.17839 -0.09589 -0.11205 25 1PY -0.05226 0.28938 0.06667 0.07539 -0.03543 26 1PZ 0.09401 0.14274 -0.02754 -0.15037 0.02888 27 9 H 1S -0.18595 0.13246 -0.20921 -0.07823 0.01420 28 10 H 1S -0.18974 0.04799 0.23819 0.07852 0.03630 29 11 S 1S -0.03187 0.05679 -0.05914 0.02812 -0.06488 30 1PX 0.06205 -0.02472 -0.03841 0.21755 0.34982 31 1PY -0.01928 0.00621 -0.07844 0.12514 -0.19322 32 1PZ 0.06153 0.10189 -0.04254 0.35098 -0.04446 33 1D 0 -0.01043 -0.01006 0.01308 -0.02746 0.01871 34 1D+1 0.00406 0.01060 -0.00632 0.01264 -0.03871 35 1D-1 -0.00604 -0.00951 0.02104 -0.01383 0.03300 36 1D+2 0.00446 -0.00743 -0.00374 0.00855 0.04225 37 1D-2 -0.00694 -0.00214 -0.00775 0.01597 0.00765 38 12 O 1S -0.02522 0.02449 0.01034 0.07330 -0.25968 39 1PX 0.06851 0.07712 -0.18728 0.42656 -0.11847 40 1PY -0.01288 -0.11986 0.01715 -0.09774 0.35950 41 1PZ 0.11536 0.05202 -0.02300 0.17446 0.32360 42 13 O 1S 0.06903 -0.03822 0.11000 -0.05861 0.29031 43 1PX 0.01209 -0.00785 -0.06295 0.18284 0.17707 44 1PY 0.06423 -0.05243 0.11246 -0.00552 0.49738 45 1PZ 0.01494 0.06062 -0.03377 0.25412 -0.10888 46 14 C 1S 0.09740 -0.04192 0.04107 0.01144 -0.00165 47 1PX 0.11114 0.20704 0.09409 -0.05524 0.00451 48 1PY 0.23966 -0.05022 0.27964 0.16006 0.00219 49 1PZ 0.00733 -0.25400 0.07169 -0.00965 -0.07403 50 15 H 1S 0.10084 -0.21096 0.13442 0.07783 -0.03602 51 16 H 1S 0.18189 0.14747 0.13377 0.03761 0.02830 52 17 C 1S 0.08613 -0.02135 -0.04889 -0.00331 -0.00371 53 1PX 0.19251 0.01489 -0.23073 -0.13405 0.07496 54 1PY 0.13866 0.32320 -0.04134 0.01132 0.03678 55 1PZ -0.12252 0.13209 0.27546 0.00281 -0.09411 56 18 H 1S 0.17566 0.20033 -0.09353 -0.02905 0.04084 57 19 H 1S 0.10103 -0.17808 -0.21323 -0.04774 0.05547 16 17 18 19 20 O O O O O Eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51035 -0.49100 1 1 C 1S 0.02837 -0.05015 0.02262 0.04489 0.00273 2 1PX -0.03665 -0.09595 0.08084 -0.02829 0.19224 3 1PY 0.04078 -0.23747 0.03081 -0.16051 -0.22093 4 1PZ -0.16140 0.19201 -0.06374 0.09632 -0.26357 5 2 C 1S -0.05819 -0.05735 -0.01955 -0.07288 0.08066 6 1PX -0.11946 -0.20915 -0.10590 0.10232 -0.06887 7 1PY -0.08164 0.28571 -0.00242 0.11469 0.26489 8 1PZ -0.02408 0.24689 0.18113 -0.05568 0.03937 9 3 C 1S -0.00236 0.05706 0.02043 0.08677 0.06668 10 1PX -0.08820 -0.06109 -0.09751 -0.02726 0.13655 11 1PY -0.07371 0.24043 -0.01339 -0.07871 0.08492 12 1PZ 0.05954 0.35180 0.18159 -0.02265 -0.23623 13 4 C 1S -0.00797 0.01973 0.05441 -0.06015 0.00989 14 1PX -0.07392 0.08709 0.06314 0.00193 -0.15055 15 1PY 0.23084 0.14893 0.26751 0.15228 0.17524 16 1PZ -0.07604 -0.08066 -0.05548 -0.03498 0.33393 17 5 H 1S -0.07451 0.19905 -0.06669 0.14974 -0.14793 18 6 H 1S -0.16430 -0.09949 -0.16764 -0.14525 -0.11325 19 7 C 1S 0.00136 -0.01616 -0.07046 -0.02139 -0.04281 20 1PX 0.06576 0.09336 0.05931 -0.11358 -0.08133 21 1PY 0.30202 0.04419 0.28481 -0.09306 0.06073 22 1PZ 0.07356 -0.05237 0.04323 0.08601 0.04562 23 8 C 1S -0.02945 0.06386 -0.03985 0.01765 -0.04790 24 1PX 0.20836 -0.15393 0.11841 0.05737 -0.02203 25 1PY 0.04347 -0.19282 0.03211 0.09030 -0.09056 26 1PZ -0.15746 0.16778 -0.14625 -0.00042 -0.09804 27 9 H 1S -0.03010 -0.28487 -0.11998 0.07553 0.18252 28 10 H 1S -0.03174 0.27625 0.10784 -0.04788 0.19478 29 11 S 1S 0.08321 0.01492 -0.10244 0.01645 0.02614 30 1PX -0.09745 -0.14706 0.24772 -0.01285 -0.07339 31 1PY -0.22123 -0.01628 0.22186 -0.05158 -0.07825 32 1PZ 0.22380 0.05495 -0.19162 -0.01756 -0.04105 33 1D 0 -0.02785 -0.01573 0.01901 -0.00640 0.01883 34 1D+1 0.00691 0.00165 -0.01650 0.00017 0.00072 35 1D-1 0.03850 0.01422 -0.04614 0.00329 0.00692 36 1D+2 -0.01759 -0.01372 0.01088 0.00043 0.02014 37 1D-2 -0.04272 -0.02792 0.04999 -0.00844 -0.00589 38 12 O 1S -0.03166 0.06166 -0.01904 -0.03929 -0.03522 39 1PX -0.14934 -0.02159 0.22489 -0.03970 -0.08639 40 1PY -0.22488 -0.11541 0.27643 -0.01788 0.03494 41 1PZ 0.30936 0.03265 -0.14440 0.08270 -0.03469 42 13 O 1S 0.15560 -0.02211 -0.11525 0.02897 0.04481 43 1PX -0.18876 -0.15477 0.36830 -0.03606 -0.13920 44 1PY 0.18120 -0.07436 -0.10684 0.03688 0.07076 45 1PZ 0.18299 0.09338 -0.19432 -0.02579 -0.06817 46 14 C 1S 0.00514 -0.01667 -0.00597 -0.03883 -0.02539 47 1PX -0.13128 0.00130 -0.08911 -0.27788 0.20260 48 1PY -0.29851 -0.05389 -0.22723 0.10759 -0.02142 49 1PZ -0.01431 -0.01382 -0.04671 0.35415 -0.26559 50 15 H 1S -0.08178 -0.02855 -0.08716 0.28986 -0.22506 51 16 H 1S -0.17434 -0.02117 -0.11510 -0.22606 0.19407 52 17 C 1S 0.00735 0.00819 0.01622 0.03557 -0.03444 53 1PX -0.16047 0.20422 -0.12074 -0.06125 -0.01433 54 1PY -0.19008 0.06477 0.02424 0.41038 0.23056 55 1PZ 0.08666 -0.11344 0.11225 0.28401 0.08332 56 18 H 1S -0.16846 0.10081 -0.00893 0.27114 0.15718 57 19 H 1S -0.01996 0.09419 -0.10278 -0.31304 -0.16074 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 1 1 C 1S 0.01884 -0.01845 -0.02198 -0.01482 0.01095 2 1PX 0.12865 0.08642 0.06734 0.07224 0.16953 3 1PY -0.04822 0.24705 -0.00792 -0.03780 -0.07951 4 1PZ 0.11686 -0.08685 0.19134 -0.15018 -0.00705 5 2 C 1S -0.02544 -0.01972 0.01610 -0.02552 -0.03154 6 1PX 0.11116 -0.07850 0.32428 -0.11171 0.00644 7 1PY 0.03432 -0.27589 0.05529 0.01019 0.07447 8 1PZ -0.02642 0.14695 0.05691 0.21116 0.20327 9 3 C 1S 0.01262 0.00895 -0.01333 -0.02246 -0.02807 10 1PX 0.24332 0.12249 -0.14521 0.00542 -0.07895 11 1PY -0.07409 0.29018 0.10693 -0.02255 -0.22343 12 1PZ 0.08285 -0.07634 0.01695 -0.18350 -0.10261 13 4 C 1S -0.01395 0.02477 -0.02005 -0.01438 0.01779 14 1PX 0.23390 0.00031 -0.00251 -0.17031 0.02171 15 1PY 0.03511 -0.27150 -0.10130 0.00942 0.15164 16 1PZ 0.11080 0.14523 -0.05691 0.13817 0.06827 17 5 H 1S 0.05087 -0.20168 0.08706 -0.12598 -0.03954 18 6 H 1S -0.04419 0.23499 0.07084 -0.00477 -0.11686 19 7 C 1S -0.01093 -0.05920 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18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.612401 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357990 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838981 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841048 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838872 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843401 Mulliken charges: 1 1 C -0.005688 2 C -0.345773 3 C 0.122731 4 C -0.339786 5 H 0.136609 6 H 0.166726 7 C 0.069525 8 C -0.021823 9 H 0.143183 10 H 0.167763 11 S 1.169936 12 O -0.610808 13 O -0.612401 14 C -0.357990 15 H 0.161019 16 H 0.158952 17 C -0.319901 18 H 0.161128 19 H 0.156599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130921 2 C -0.178010 3 C 0.265914 4 C -0.173060 7 C 0.069525 8 C -0.021823 11 S 1.169936 12 O -0.610808 13 O -0.612401 14 C -0.038019 17 C -0.002174 APT charges: 1 1 C -0.005688 2 C -0.345773 3 C 0.122731 4 C -0.339786 5 H 0.136609 6 H 0.166726 7 C 0.069525 8 C -0.021823 9 H 0.143183 10 H 0.167763 11 S 1.169936 12 O -0.610808 13 O -0.612401 14 C -0.357990 15 H 0.161019 16 H 0.158952 17 C -0.319901 18 H 0.161128 19 H 0.156599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130921 2 C -0.178010 3 C 0.265914 4 C -0.173060 7 C 0.069525 8 C -0.021823 11 S 1.169936 12 O -0.610808 13 O -0.612401 14 C -0.038019 17 C -0.002174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6175 Y= -1.0773 Z= 1.4846 Tot= 1.9354 N-N= 3.495532909417D+02 E-N=-6.274403477261D+02 KE=-3.453925640157D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168406 -0.927398 2 O -1.107203 -1.027365 3 O -1.071316 -0.931061 4 O -1.014351 -1.021951 5 O -0.990059 -1.003302 6 O -0.899027 -0.909159 7 O -0.848099 -0.862474 8 O -0.772124 -0.773506 9 O -0.748551 -0.638206 10 O -0.716587 -0.719272 11 O -0.633577 -0.629355 12 O -0.607327 -0.580565 13 O -0.601214 -0.604222 14 O -0.586694 -0.497809 15 O -0.546543 -0.405672 16 O -0.539335 -0.464972 17 O -0.525064 -0.511766 18 O -0.518672 -0.434557 19 O -0.510348 -0.528884 20 O -0.490995 -0.485140 21 O -0.471886 -0.380387 22 O -0.454000 -0.435124 23 O -0.443492 -0.394702 24 O -0.433308 -0.382483 25 O -0.426194 -0.355142 26 O -0.402681 -0.386113 27 O -0.369116 -0.361208 28 O -0.350104 -0.281335 29 O -0.307680 -0.336498 30 V -0.030771 -0.281988 31 V -0.015046 -0.177749 32 V 0.022346 -0.140835 33 V 0.028392 -0.245015 34 V 0.044692 -0.247381 35 V 0.084174 -0.212042 36 V 0.101594 -0.067963 37 V 0.133932 -0.221182 38 V 0.138732 -0.224534 39 V 0.152070 -0.239692 40 V 0.166333 -0.180798 41 V 0.173047 -0.214224 42 V 0.188408 -0.249071 43 V 0.195936 -0.212898 44 V 0.208026 -0.210025 45 V 0.209866 -0.234061 46 V 0.211688 -0.217199 47 V 0.214685 -0.225425 48 V 0.219736 -0.241880 49 V 0.222777 -0.243501 50 V 0.227003 -0.244666 51 V 0.228412 -0.232253 52 V 0.238939 -0.253145 53 V 0.275058 -0.067943 54 V 0.285043 -0.126674 55 V 0.290440 -0.107168 56 V 0.297728 -0.108782 57 V 0.326603 -0.045371 Total kinetic energy from orbitals=-3.453925640157D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.788 -17.957 123.282 -17.785 5.500 75.198 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000628 0.000002447 -0.000003450 2 6 0.000007400 -0.000001522 -0.000002820 3 6 0.000000133 -0.000001563 -0.000000590 4 6 0.000001018 0.000000503 0.000001948 5 1 -0.000001275 -0.000000398 0.000000276 6 1 0.000000225 -0.000000172 0.000000441 7 6 0.000000070 -0.000001474 -0.000000015 8 6 -0.000010514 -0.000001831 -0.000001097 9 1 0.000003076 0.000000324 0.000000569 10 1 -0.000001584 0.000000214 -0.000002257 11 16 -0.000022468 0.000001143 -0.000001432 12 8 0.000018847 0.000004618 0.000007732 13 8 0.000006211 0.000000665 0.000001443 14 6 0.000001757 -0.000002726 0.000000227 15 1 -0.000000097 -0.000000075 0.000000017 16 1 -0.000000086 0.000000063 -0.000000104 17 6 -0.000003462 -0.000000271 -0.000000863 18 1 0.000000041 0.000000209 0.000000392 19 1 0.000000078 -0.000000150 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022468 RMS 0.000004660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167426 -1.283905 1.599819 2 6 0 -0.235203 0.102618 1.458068 3 6 0 0.928603 -1.378842 -0.532174 4 6 0 0.439640 -2.051994 0.597684 5 1 0 -0.686823 -1.778124 2.421552 6 1 0 0.394979 -3.134972 0.621258 7 6 0 0.822799 0.804472 0.698450 8 6 0 1.466804 0.001094 -0.374243 9 1 0 1.228770 -1.933929 -1.423782 10 1 0 -0.779078 0.700529 2.190001 11 16 0 -1.568340 0.123413 -0.414309 12 8 0 -0.727064 -0.820265 -1.191023 13 8 0 -1.834377 1.511840 -0.615996 14 6 0 1.163329 2.071918 0.974846 15 1 0 0.691512 2.656495 1.750722 16 1 0 1.927900 2.616647 0.442039 17 6 0 2.454851 0.448348 -1.160426 18 1 0 2.879340 1.439883 -1.076298 19 1 0 2.908705 -0.141829 -1.943681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395397 0.000000 3 C 2.399101 2.740480 0.000000 4 C 1.400987 2.416200 1.403138 0.000000 5 H 1.090537 2.160892 3.390210 2.161115 0.000000 6 H 2.168024 3.402847 2.167753 1.084155 2.500477 7 C 2.480792 1.479523 2.508483 2.883810 3.452223 8 C 2.866854 2.502899 1.489572 2.492966 3.952240 9 H 3.393237 3.820445 1.092331 2.173244 4.298879 10 H 2.158798 1.090423 3.827557 3.405455 2.491154 11 S 2.828395 2.298583 2.916400 3.128659 3.526333 12 O 2.883913 2.848038 1.867438 2.465325 3.737621 13 O 3.937607 2.974055 3.999641 4.398304 4.622493 14 C 3.663748 2.463238 3.772790 4.203882 4.509861 15 H 4.035753 2.732533 4.642389 4.854153 4.692086 16 H 4.576587 3.468670 4.232212 4.902586 5.483545 17 C 4.182821 3.769938 2.462266 3.661111 5.259074 18 H 4.885019 4.232219 3.470830 4.576850 5.942058 19 H 4.829421 4.638513 2.728251 4.025363 5.887320 6 7 8 9 10 6 H 0.000000 7 C 3.963358 0.000000 8 C 3.460454 1.486886 0.000000 9 H 2.513941 3.488198 2.214160 0.000000 10 H 4.307020 2.191241 3.479733 4.902167 0.000000 11 S 3.942600 2.723899 3.037872 3.616008 2.781803 12 O 3.146619 2.934613 2.480889 2.262678 3.707673 13 O 5.300347 3.047741 3.638487 4.680674 3.105721 14 C 5.275138 1.341184 2.490070 4.669530 2.670254 15 H 5.908021 2.134128 3.488225 5.606971 2.486244 16 H 5.955089 2.137983 2.778497 4.967677 3.748948 17 C 4.500850 2.499168 1.339536 2.692188 4.663395 18 H 5.475678 2.789774 2.135007 3.771967 4.959776 19 H 4.675108 3.496762 2.136033 2.510797 5.603269 11 12 13 14 15 11 S 0.000000 12 O 1.483765 0.000000 13 O 1.427999 2.644902 0.000000 14 C 3.631590 4.077903 3.439579 0.000000 15 H 4.026264 4.770124 3.645779 1.079966 0.000000 16 H 4.378727 4.639837 4.061374 1.079436 1.800804 17 C 4.104673 3.425623 4.452515 2.977146 4.057101 18 H 4.685423 4.257649 4.736685 2.747973 3.776080 19 H 4.738487 3.774332 5.195593 4.057685 5.137623 16 17 18 19 16 H 0.000000 17 C 2.747197 0.000000 18 H 2.143679 1.081855 0.000000 19 H 3.776615 1.080638 1.804169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979904 1.1073207 0.9393609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8862712924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.090637 0.004599 0.031542 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907883217945E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-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 0.000258860 -0.001358602 -0.000541653 2 6 -0.002861222 0.001036370 -0.003508382 3 6 -0.005358578 0.002569587 -0.003264664 4 6 -0.001043939 0.000015617 0.001268667 5 1 0.000277852 0.000107889 0.000123509 6 1 0.000317585 0.000081116 0.000072436 7 6 -0.000020529 0.000189468 0.000054025 8 6 -0.000030736 0.000347115 -0.000213803 9 1 -0.000167494 0.000032367 -0.000099528 10 1 -0.000061001 -0.000025446 -0.000094879 11 16 0.001604798 -0.000039821 0.004305965 12 8 0.006086730 -0.002653615 0.001582733 13 8 0.000647681 -0.000025733 -0.000078097 14 6 0.000118501 0.000007929 0.000181790 15 1 -0.000011305 0.000006331 -0.000000029 16 1 0.000038383 -0.000006946 0.000047773 17 6 0.000146638 -0.000216856 0.000116392 18 1 0.000086014 -0.000064634 0.000067962 19 1 -0.000028239 -0.000002135 -0.000020216 ------------------------------------------------------------------- Cartesian Forces: Max 0.006086730 RMS 0.001573999 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006225 at pt 44 Maximum DWI gradient std dev = 0.035593166 at pt 38 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 0.30510 # 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 -0.166353 -1.288488 1.597445 2 6 0 -0.247658 0.105831 1.442790 3 6 0 0.904830 -1.368388 -0.545402 4 6 0 0.435565 -2.051329 0.602138 5 1 0 -0.674336 -1.774391 2.431007 6 1 0 0.411334 -3.134543 0.625383 7 6 0 0.822940 0.805177 0.698714 8 6 0 1.466561 0.002749 -0.374875 9 1 0 1.217487 -1.931100 -1.429015 10 1 0 -0.782508 0.699428 2.184861 11 16 0 -1.565518 0.122970 -0.407478 12 8 0 -0.707504 -0.828446 -1.185527 13 8 0 -1.832325 1.512027 -0.616279 14 6 0 1.163934 2.072143 0.975560 15 1 0 0.690862 2.656894 1.750458 16 1 0 1.929802 2.616404 0.444462 17 6 0 2.455681 0.447555 -1.160119 18 1 0 2.884056 1.437419 -1.072686 19 1 0 2.907316 -0.141875 -1.945235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405224 0.000000 3 C 2.397000 2.730285 0.000000 4 C 1.390995 2.413882 1.415438 0.000000 5 H 1.090401 2.166532 3.393761 2.157160 0.000000 6 H 2.164843 3.406236 2.175679 1.083735 2.507782 7 C 2.483918 1.479498 2.505777 2.884270 3.449181 8 C 2.867707 2.500615 1.491522 2.497347 3.951536 9 H 3.389311 3.813529 1.093239 2.179780 4.301549 10 H 2.162525 1.090455 3.818024 3.399320 2.488388 11 S 2.823047 2.271682 2.888908 3.122696 3.528623 12 O 2.872180 2.827080 1.816843 2.449039 3.738346 13 O 3.939406 2.954373 3.974145 4.396063 4.628977 14 C 3.667457 2.465213 3.770638 4.203924 4.504818 15 H 4.040331 2.735581 4.638928 4.852956 4.686492 16 H 4.579455 3.470009 4.231898 4.903604 5.477862 17 C 4.182471 3.768282 2.465900 3.664810 5.256447 18 H 4.885198 4.231829 3.473890 4.579465 5.937486 19 H 4.828327 4.636155 2.733828 4.030468 5.885986 6 7 8 9 10 6 H 0.000000 7 C 3.961842 0.000000 8 C 3.457835 1.486853 0.000000 9 H 2.513705 3.488569 2.216534 0.000000 10 H 4.307733 2.190269 3.477919 4.896913 0.000000 11 S 3.947928 2.719154 3.034636 3.606641 2.768687 12 O 3.138355 2.925978 2.464671 2.231753 3.701289 13 O 5.307197 3.046190 3.635773 4.670869 3.099809 14 C 5.272438 1.340941 2.489507 4.670204 2.671215 15 H 5.906325 2.133651 3.487583 5.606788 2.488212 16 H 5.950787 2.137833 2.777966 4.969618 3.749721 17 C 4.494307 2.499800 1.338962 2.695074 4.662424 18 H 5.468146 2.790302 2.134129 3.775094 4.959831 19 H 4.668411 3.497428 2.136053 2.514623 5.601811 11 12 13 14 15 11 S 0.000000 12 O 1.498913 0.000000 13 O 1.429777 2.658398 0.000000 14 C 3.627943 4.072591 3.438786 0.000000 15 H 4.021033 4.766868 3.643987 1.079906 0.000000 16 H 4.377245 4.634570 4.061824 1.079277 1.800620 17 C 4.103884 3.410947 4.451500 2.978090 4.057983 18 H 4.687108 4.248079 4.739000 2.749001 3.777215 19 H 4.737202 3.757054 5.192852 4.058608 5.138475 16 17 18 19 16 H 0.000000 17 C 2.748661 0.000000 18 H 2.145308 1.082118 0.000000 19 H 3.778133 1.080652 1.804453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2997288 1.1124022 0.9418881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1647948277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000199 0.000030 0.000089 Rot= 1.000000 0.000020 -0.000043 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754827053771E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409003 -0.002484818 -0.000962187 2 6 -0.006399304 0.001865334 -0.007839416 3 6 -0.012118599 0.005471716 -0.006910816 4 6 -0.002048768 0.000090476 0.002280839 5 1 0.000598401 0.000213458 0.000353105 6 1 0.000726183 0.000102038 0.000169961 7 6 0.000118911 0.000389472 0.000136142 8 6 -0.000031956 0.000798091 -0.000348414 9 1 -0.000438022 0.000117641 -0.000187609 10 1 -0.000147250 -0.000057379 -0.000227067 11 16 0.003594915 -0.000312893 0.009621215 12 8 0.013472387 -0.005874632 0.003349135 13 8 0.001402166 0.000121451 -0.000192598 14 6 0.000278406 0.000077494 0.000378713 15 1 -0.000031082 0.000022397 -0.000008746 16 1 0.000088005 -0.000009510 0.000098298 17 6 0.000395049 -0.000410631 0.000200130 18 1 0.000196673 -0.000120180 0.000147311 19 1 -0.000065118 0.000000475 -0.000057996 ------------------------------------------------------------------- Cartesian Forces: Max 0.013472387 RMS 0.003466661 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004242 at pt 70 Maximum DWI gradient std dev = 0.011259602 at pt 14 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.61016 # 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 -0.165461 -1.293163 1.595426 2 6 0 -0.260071 0.109226 1.427518 3 6 0 0.881216 -1.357841 -0.558645 4 6 0 0.431587 -2.050901 0.606587 5 1 0 -0.661267 -1.770290 2.440896 6 1 0 0.428366 -3.133956 0.629457 7 6 0 0.823288 0.805858 0.699024 8 6 0 1.466552 0.004301 -0.375397 9 1 0 1.207719 -1.928521 -1.433439 10 1 0 -0.785805 0.698364 2.179826 11 16 0 -1.562965 0.122708 -0.400413 12 8 0 -0.687912 -0.837083 -1.180925 13 8 0 -1.830317 1.512377 -0.616577 14 6 0 1.164502 2.072364 0.976270 15 1 0 0.690144 2.657376 1.750132 16 1 0 1.931646 2.616187 0.446754 17 6 0 2.456505 0.446810 -1.159789 18 1 0 2.888590 1.435037 -1.069357 19 1 0 2.905917 -0.141896 -1.946731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415570 0.000000 3 C 2.395775 2.720232 0.000000 4 C 1.381461 2.412150 1.428378 0.000000 5 H 1.090088 2.172665 3.398030 2.153546 0.000000 6 H 2.162000 3.410143 2.184318 1.083302 2.515591 7 C 2.487378 1.479751 2.503333 2.884968 3.445948 8 C 2.868976 2.498547 1.493864 2.501859 3.950733 9 H 3.385754 3.806822 1.094324 2.186107 4.304488 10 H 2.166225 1.090618 3.808695 3.393462 2.485542 11 S 2.817993 2.244782 2.862006 3.117188 3.531223 12 O 2.861658 2.807583 1.766517 2.433482 3.740210 13 O 3.941542 2.934762 3.948913 4.394233 4.635808 14 C 3.671366 2.467173 3.768623 4.204182 4.499395 15 H 4.045090 2.738623 4.635615 4.852053 4.680566 16 H 4.582612 3.471365 4.231682 4.904838 5.471836 17 C 4.182514 3.766684 2.469752 3.668643 5.253663 18 H 4.885834 4.231574 3.477146 4.582293 5.932746 19 H 4.827593 4.633799 2.739475 4.035597 5.884534 6 7 8 9 10 6 H 0.000000 7 C 3.960169 0.000000 8 C 3.454883 1.486830 0.000000 9 H 2.513166 3.488842 2.218614 0.000000 10 H 4.308658 2.189409 3.476205 4.891866 0.000000 11 S 3.953719 2.714711 3.031933 3.598801 2.755539 12 O 3.130365 2.918422 2.449187 2.201912 3.696191 13 O 5.314382 3.044929 3.633429 4.662264 3.094106 14 C 5.269530 1.340646 2.489001 4.670723 2.672101 15 H 5.904572 2.133231 3.487046 5.606555 2.490139 16 H 5.946208 2.137614 2.777444 4.971275 3.750484 17 C 4.487387 2.500300 1.338317 2.697508 4.661426 18 H 5.460254 2.790790 2.133255 3.777751 4.959945 19 H 4.661269 3.497943 2.135939 2.517811 5.600297 11 12 13 14 15 11 S 0.000000 12 O 1.515293 0.000000 13 O 1.431567 2.672740 0.000000 14 C 3.624292 4.068146 3.437977 0.000000 15 H 4.015705 4.764596 3.642122 1.079869 0.000000 16 H 4.375778 4.629957 4.062196 1.079185 1.800505 17 C 4.103393 3.396496 4.450545 2.979001 4.058852 18 H 4.688926 4.238672 4.741209 2.750137 3.778465 19 H 4.736245 3.739699 5.190167 4.059484 5.139297 16 17 18 19 16 H 0.000000 17 C 2.750029 0.000000 18 H 2.146963 1.082344 0.000000 19 H 3.779550 1.080659 1.804662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012285 1.1171743 0.9442016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4224263468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000026 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484048120859E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444591 -0.003514020 -0.001214631 2 6 -0.009979069 0.002678429 -0.012253127 3 6 -0.018848413 0.008373892 -0.010463425 4 6 -0.002943702 0.000102720 0.003179229 5 1 0.000946420 0.000337841 0.000617757 6 1 0.001179324 0.000127604 0.000265197 7 6 0.000356197 0.000574448 0.000215674 8 6 0.000050216 0.001200462 -0.000429749 9 1 -0.000613974 0.000180257 -0.000244471 10 1 -0.000238775 -0.000080057 -0.000360237 11 16 0.005226051 -0.000406228 0.015448262 12 8 0.020869052 -0.009374159 0.004433302 13 8 0.002181103 0.000396044 -0.000341418 14 6 0.000430487 0.000142526 0.000595893 15 1 -0.000054795 0.000041368 -0.000020456 16 1 0.000137600 -0.000014040 0.000150603 17 6 0.000657572 -0.000591777 0.000297920 18 1 0.000303333 -0.000178529 0.000218193 19 1 -0.000103217 0.000003219 -0.000094516 ------------------------------------------------------------------- Cartesian Forces: Max 0.020869052 RMS 0.005373919 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004331 at pt 26 Maximum DWI gradient std dev = 0.006972291 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 0.91526 # 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 -0.164839 -1.297565 1.593804 2 6 0 -0.272620 0.112579 1.412090 3 6 0 0.857671 -1.347355 -0.571698 4 6 0 0.427882 -2.050619 0.610675 5 1 0 -0.647472 -1.765672 2.451258 6 1 0 0.446281 -3.133088 0.633483 7 6 0 0.823785 0.806546 0.699283 8 6 0 1.466645 0.005785 -0.375877 9 1 0 1.199123 -1.926016 -1.437146 10 1 0 -0.789498 0.697392 2.174373 11 16 0 -1.560571 0.122521 -0.393011 12 8 0 -0.668358 -0.845971 -1.177109 13 8 0 -1.828240 1.512821 -0.616925 14 6 0 1.165048 2.072563 0.977038 15 1 0 0.689295 2.657971 1.749728 16 1 0 1.933638 2.615897 0.449132 17 6 0 2.457352 0.446066 -1.159415 18 1 0 2.893197 1.432555 -1.066115 19 1 0 2.904397 -0.141907 -1.948240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425884 0.000000 3 C 2.395288 2.710052 0.000000 4 C 1.372935 2.410891 1.441287 0.000000 5 H 1.089626 2.179039 3.402750 2.150657 0.000000 6 H 2.159821 3.414294 2.193296 1.082865 2.523971 7 C 2.490949 1.480468 2.501166 2.885825 3.442429 8 C 2.870558 2.496652 1.496724 2.506215 3.949714 9 H 3.382603 3.800006 1.095645 2.191783 4.307588 10 H 2.169588 1.090983 3.799350 3.388027 2.482643 11 S 2.812853 2.217499 2.835553 3.111891 3.533962 12 O 2.852267 2.789153 1.716587 2.418489 3.743171 13 O 3.943665 2.915052 3.923871 4.392629 4.642895 14 C 3.675155 2.469351 3.766816 4.204553 4.493395 15 H 4.049707 2.741952 4.632495 4.851454 4.674153 16 H 4.585746 3.472962 4.231686 4.906096 5.465234 17 C 4.182864 3.765183 2.474015 3.672249 5.250589 18 H 4.886748 4.231575 3.480763 4.584965 5.927639 19 H 4.827197 4.631417 2.745371 4.040341 5.882854 6 7 8 9 10 6 H 0.000000 7 C 3.958226 0.000000 8 C 3.451446 1.486760 0.000000 9 H 2.512231 3.488854 2.220296 0.000000 10 H 4.309764 2.188718 3.474518 4.886712 0.000000 11 S 3.959815 2.710378 3.029515 3.592024 2.741622 12 O 3.122750 2.911726 2.434276 2.172925 3.691758 13 O 5.321789 3.043758 3.631188 4.654384 3.087921 14 C 5.266257 1.340301 2.488556 4.670982 2.673005 15 H 5.902663 2.132908 3.486626 5.606160 2.492193 16 H 5.941132 2.137312 2.776942 4.972578 3.751345 17 C 4.479870 2.500650 1.337640 2.699453 4.660402 18 H 5.451709 2.791233 2.132405 3.779887 4.960188 19 H 4.653471 3.498270 2.135713 2.520361 5.598681 11 12 13 14 15 11 S 0.000000 12 O 1.532590 0.000000 13 O 1.433429 2.687570 0.000000 14 C 3.620594 4.064427 3.437121 0.000000 15 H 4.010204 4.763109 3.640109 1.079858 0.000000 16 H 4.374429 4.625968 4.062632 1.079179 1.800475 17 C 4.103141 3.382268 4.449558 2.979929 4.059762 18 H 4.690982 4.229501 4.743435 2.751469 3.779920 19 H 4.735463 3.722221 5.187329 4.060353 5.140133 16 17 18 19 16 H 0.000000 17 C 2.751340 0.000000 18 H 2.148726 1.082509 0.000000 19 H 3.780906 1.080651 1.804773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3026267 1.1217242 0.9463742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6690720157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106930311028E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298309 -0.004067411 -0.001210084 2 6 -0.013071537 0.003270683 -0.016024390 3 6 -0.024143174 0.010613710 -0.013142917 4 6 -0.003466569 0.000079413 0.003603940 5 1 0.001271010 0.000472677 0.000858385 6 1 0.001598694 0.000174965 0.000336788 7 6 0.000572080 0.000742681 0.000190928 8 6 0.000096710 0.001495190 -0.000510724 9 1 -0.000706831 0.000232147 -0.000264502 10 1 -0.000358276 -0.000087982 -0.000516505 11 16 0.006455285 -0.000458208 0.020966570 12 8 0.026667570 -0.012267937 0.004643525 13 8 0.002959847 0.000607779 -0.000535959 14 6 0.000546192 0.000173166 0.000851190 15 1 -0.000083579 0.000062228 -0.000035629 16 1 0.000194440 -0.000028827 0.000212825 17 6 0.000905928 -0.000777569 0.000422387 18 1 0.000408702 -0.000239655 0.000282446 19 1 -0.000144802 0.000002952 -0.000128273 ------------------------------------------------------------------- Cartesian Forces: Max 0.026667570 RMS 0.006929050 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008485 at pt 27 Maximum DWI gradient std dev = 0.005791013 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.22036 # 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 -0.164526 -1.301460 1.592555 2 6 0 -0.285513 0.115774 1.396296 3 6 0 0.834286 -1.337054 -0.584412 4 6 0 0.424537 -2.050388 0.614204 5 1 0 -0.632778 -1.760355 2.462134 6 1 0 0.465271 -3.131779 0.637448 7 6 0 0.824347 0.807269 0.699408 8 6 0 1.466730 0.007227 -0.376370 9 1 0 1.191423 -1.923451 -1.440262 10 1 0 -0.794059 0.696585 2.168012 11 16 0 -1.558230 0.122339 -0.385113 12 8 0 -0.649001 -0.854950 -1.174095 13 8 0 -1.825986 1.513272 -0.617362 14 6 0 1.165582 2.072723 0.977927 15 1 0 0.688246 2.658699 1.749225 16 1 0 1.935977 2.615426 0.451846 17 6 0 2.458261 0.445268 -1.158972 18 1 0 2.898144 1.429799 -1.062758 19 1 0 2.902666 -0.141942 -1.949826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435865 0.000000 3 C 2.395428 2.699604 0.000000 4 C 1.365671 2.410000 1.453761 0.000000 5 H 1.089042 2.185513 3.407771 2.148692 0.000000 6 H 2.158458 3.418498 2.202306 1.082408 2.532981 7 C 2.494457 1.481757 2.499283 2.886748 3.438475 8 C 2.872337 2.494890 1.500120 2.510216 3.948339 9 H 3.379859 3.792866 1.097218 2.196602 4.310801 10 H 2.172475 1.091561 3.789859 3.383069 2.479733 11 S 2.807274 2.189354 2.809570 3.106565 3.536639 12 O 2.844017 2.771522 1.667421 2.404074 3.747290 13 O 3.945491 2.894975 3.899038 4.391046 4.650127 14 C 3.678595 2.471913 3.765268 4.204936 4.486586 15 H 4.053964 2.745766 4.629604 4.851115 4.667053 16 H 4.588607 3.474947 4.231979 4.907202 5.457767 17 C 4.183416 3.763808 2.478727 3.675390 5.247066 18 H 4.887782 4.231936 3.484796 4.587226 5.921939 19 H 4.827070 4.628977 2.751517 4.044446 5.880817 6 7 8 9 10 6 H 0.000000 7 C 3.955866 0.000000 8 C 3.447334 1.486613 0.000000 9 H 2.510823 3.488518 2.221526 0.000000 10 H 4.311022 2.188215 3.472788 4.881226 0.000000 11 S 3.966041 2.705917 3.027162 3.585971 2.726199 12 O 3.115645 2.905811 2.419924 2.144691 3.687543 13 O 5.329251 3.042464 3.628805 4.646825 3.080610 14 C 5.262433 1.339921 2.488188 4.670943 2.673995 15 H 5.900458 2.132705 3.486329 5.605542 2.494494 16 H 5.935300 2.136923 2.776478 4.973513 3.752369 17 C 4.471510 2.500859 1.336967 2.700895 4.659352 18 H 5.442203 2.791668 2.131616 3.781493 4.960629 19 H 4.644783 3.498407 2.135399 2.522257 5.596918 11 12 13 14 15 11 S 0.000000 12 O 1.550575 0.000000 13 O 1.435384 2.702539 0.000000 14 C 3.616771 4.061425 3.436191 0.000000 15 H 4.004394 4.762326 3.637870 1.079869 0.000000 16 H 4.373267 4.622694 4.063288 1.079257 1.800527 17 C 4.103090 3.368363 4.448454 2.980934 4.060768 18 H 4.693392 4.220748 4.745814 2.753093 3.781679 19 H 4.734740 3.704656 5.184143 4.061273 5.141033 16 17 18 19 16 H 0.000000 17 C 2.752653 0.000000 18 H 2.150698 1.082615 0.000000 19 H 3.782273 1.080630 1.804794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3040446 1.1261190 0.9484633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9119050009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345605398252E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.15D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.33D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005747 -0.003953123 -0.001029872 2 6 -0.015329489 0.003485463 -0.018726340 3 6 -0.026968007 0.011722302 -0.014404027 4 6 -0.003512665 0.000119738 0.003439171 5 1 0.001529771 0.000607495 0.001031848 6 1 0.001923881 0.000244991 0.000376703 7 6 0.000661055 0.000881743 0.000024941 8 6 0.000035319 0.001657066 -0.000608663 9 1 -0.000719985 0.000269457 -0.000253605 10 1 -0.000509569 -0.000076959 -0.000694543 11 16 0.007294389 -0.000607748 0.025558355 12 8 0.029661154 -0.013880751 0.003931567 13 8 0.003719329 0.000635633 -0.000777069 14 6 0.000616309 0.000149828 0.001143343 15 1 -0.000116858 0.000081895 -0.000052951 16 1 0.000260337 -0.000057016 0.000289725 17 6 0.001126747 -0.000975563 0.000567353 18 1 0.000509605 -0.000302769 0.000341439 19 1 -0.000187072 -0.000001680 -0.000157375 ------------------------------------------------------------------- Cartesian Forces: Max 0.029661154 RMS 0.007879336 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010611 at pt 28 Maximum DWI gradient std dev = 0.004920195 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.52546 # 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 -0.164526 -1.304700 1.591587 2 6 0 -0.299007 0.118764 1.379832 3 6 0 0.811349 -1.327077 -0.596644 4 6 0 0.421595 -2.050092 0.617110 5 1 0 -0.616947 -1.754100 2.473570 6 1 0 0.485591 -3.129844 0.641400 7 6 0 0.824870 0.808049 0.699324 8 6 0 1.466713 0.008648 -0.376922 9 1 0 1.184513 -1.920787 -1.442889 10 1 0 -0.799947 0.696025 2.160252 11 16 0 -1.555851 0.122100 -0.376503 12 8 0 -0.630121 -0.863838 -1.172014 13 8 0 -1.823416 1.513636 -0.617934 14 6 0 1.166115 2.072818 0.979014 15 1 0 0.686910 2.659563 1.748598 16 1 0 1.938877 2.614650 0.455202 17 6 0 2.459275 0.444354 -1.158428 18 1 0 2.903703 1.426591 -1.059081 19 1 0 2.900644 -0.142042 -1.951549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445398 0.000000 3 C 2.396077 2.688829 0.000000 4 C 1.359688 2.409346 1.465557 0.000000 5 H 1.088366 2.192024 3.413003 2.147702 0.000000 6 H 2.157929 3.422621 2.211073 1.081920 2.542658 7 C 2.497748 1.483680 2.497695 2.887622 3.433860 8 C 2.874169 2.493206 1.503975 2.513719 3.946419 9 H 3.377500 3.785281 1.099033 2.200536 4.314127 10 H 2.174866 1.092349 3.780171 3.378552 2.476847 11 S 2.800879 2.159717 2.784279 3.100964 3.539008 12 O 2.837011 2.754462 1.619715 2.390454 3.752736 13 O 3.946761 2.874119 3.874544 4.389256 4.657366 14 C 3.681504 2.474988 3.764019 4.205196 4.478650 15 H 4.057706 2.750215 4.626980 4.850929 4.658975 16 H 4.590967 3.477429 4.232601 4.907971 5.449038 17 C 4.184029 3.762565 2.483793 3.677899 5.242876 18 H 4.888764 4.232737 3.489195 4.588878 5.915353 19 H 4.827095 4.626433 2.757758 4.047758 5.878253 6 7 8 9 10 6 H 0.000000 7 C 3.952907 0.000000 8 C 3.442341 1.486375 0.000000 9 H 2.508898 3.487831 2.222305 0.000000 10 H 4.312400 2.187896 3.470949 4.875286 0.000000 11 S 3.972248 2.701067 3.024692 3.580525 2.708488 12 O 3.109352 2.900710 2.406266 2.117407 3.683207 13 O 5.336605 3.040796 3.626021 4.639337 3.071530 14 C 5.257831 1.339520 2.487914 4.670635 2.675123 15 H 5.897767 2.132630 3.486155 5.604713 2.497136 16 H 5.928399 2.136449 2.776079 4.974133 3.753595 17 C 4.462029 2.500960 1.336327 2.701819 4.658273 18 H 5.431390 2.792155 2.130926 3.782573 4.961337 19 H 4.634957 3.498377 2.135021 2.523445 5.594965 11 12 13 14 15 11 S 0.000000 12 O 1.569041 0.000000 13 O 1.437447 2.717231 0.000000 14 C 3.612731 4.059229 3.435146 0.000000 15 H 3.998093 4.762238 3.635294 1.079892 0.000000 16 H 4.372375 4.620332 4.064321 1.079408 1.800642 17 C 4.103230 3.354985 4.447128 2.982083 4.061925 18 H 4.696300 4.212687 4.748457 2.755114 3.783842 19 H 4.734014 3.687136 5.180400 4.062314 5.142052 16 17 18 19 16 H 0.000000 17 C 2.754052 0.000000 18 H 2.153005 1.082670 0.000000 19 H 3.783754 1.080605 1.804748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3056057 1.1304089 0.9505127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1560204307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831808431207E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338950 -0.003234416 -0.000828246 2 6 -0.016599964 0.003334108 -0.020211819 3 6 -0.026757747 0.011516140 -0.014095512 4 6 -0.003129558 0.000287707 0.002839342 5 1 0.001695529 0.000732834 0.001112292 6 1 0.002118171 0.000331679 0.000389607 7 6 0.000551618 0.000979514 -0.000267397 8 6 -0.000135141 0.001688191 -0.000715168 9 1 -0.000655439 0.000282444 -0.000219361 10 1 -0.000677407 -0.000047475 -0.000876185 11 16 0.007704475 -0.000899439 0.028890481 12 8 0.029264102 -0.013902484 0.002328660 13 8 0.004449445 0.000431362 -0.001053116 14 6 0.000642560 0.000061061 0.001460739 15 1 -0.000152831 0.000096010 -0.000069692 16 1 0.000332483 -0.000097604 0.000381742 17 6 0.001314278 -0.001184361 0.000719085 18 1 0.000598022 -0.000363909 0.000393081 19 1 -0.000223646 -0.000011364 -0.000178533 ------------------------------------------------------------------- Cartesian Forces: Max 0.029264102 RMS 0.008128153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011151 at pt 19 Maximum DWI gradient std dev = 0.004634253 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.83052 # 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 -0.164826 -1.307156 1.590754 2 6 0 -0.313436 0.121554 1.362279 3 6 0 0.789421 -1.317624 -0.608227 4 6 0 0.419098 -2.049589 0.619412 5 1 0 -0.599669 -1.746554 2.485609 6 1 0 0.507579 -3.127058 0.645488 7 6 0 0.825217 0.808916 0.698940 8 6 0 1.466521 0.010071 -0.377578 9 1 0 1.178494 -1.918084 -1.445091 10 1 0 -0.807666 0.695817 2.150551 11 16 0 -1.553370 0.121738 -0.366864 12 8 0 -0.612193 -0.872408 -1.171172 13 8 0 -1.820333 1.513804 -0.618703 14 6 0 1.166663 2.072802 0.980404 15 1 0 0.685164 2.660557 1.747820 16 1 0 1.942615 2.613406 0.459616 17 6 0 2.460457 0.443242 -1.157743 18 1 0 2.910171 1.422724 -1.054868 19 1 0 2.898267 -0.142270 -1.953458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454475 0.000000 3 C 2.397126 2.677765 0.000000 4 C 1.354872 2.408801 1.476486 0.000000 5 H 1.087624 2.198551 3.418388 2.147652 0.000000 6 H 2.158170 3.426563 2.219299 1.081410 2.553005 7 C 2.500655 1.486276 2.496426 2.888306 3.428252 8 C 2.875884 2.491541 1.508124 2.516602 3.943693 9 H 3.375513 3.777208 1.101031 2.203667 4.317602 10 H 2.176814 1.093349 3.770343 3.374402 2.474006 11 S 2.793217 2.127763 2.760198 3.094840 3.540716 12 O 2.831497 2.737808 1.574689 2.378131 3.759832 13 O 3.947179 2.851910 3.850703 4.386998 4.664409 14 C 3.683681 2.478687 3.763116 4.205149 4.469122 15 H 4.060776 2.755427 4.624690 4.850729 4.649490 16 H 4.592558 3.480502 4.233573 4.908173 5.438484 17 C 4.184524 3.761447 2.488971 3.679624 5.237709 18 H 4.889495 4.234063 3.493791 4.589730 5.907477 19 H 4.827104 4.623717 2.763754 4.050162 5.874914 6 7 8 9 10 6 H 0.000000 7 C 3.949132 0.000000 8 C 3.436249 1.486040 0.000000 9 H 2.506444 3.486861 2.222684 0.000000 10 H 4.313868 2.187755 3.468949 4.868875 0.000000 11 S 3.978322 2.695521 3.021974 3.575825 2.687568 12 O 3.104446 2.896605 2.393661 2.091657 3.678502 13 O 5.343683 3.038418 3.622535 4.631817 3.059962 14 C 5.252152 1.339109 2.487747 4.670153 2.676435 15 H 5.894333 2.132683 3.486103 5.603749 2.500187 16 H 5.920034 2.135893 2.775772 4.974554 3.755057 17 C 4.451114 2.501000 1.335741 2.702195 4.657170 18 H 5.418872 2.792783 2.130361 3.783117 4.962400 19 H 4.623729 3.498215 2.134597 2.523801 5.592783 11 12 13 14 15 11 S 0.000000 12 O 1.587782 0.000000 13 O 1.439632 2.731086 0.000000 14 C 3.608374 4.058062 3.433914 0.000000 15 H 3.991056 4.762929 3.632216 1.079920 0.000000 16 H 4.371886 4.619244 4.065916 1.079617 1.800799 17 C 4.103616 3.342499 4.445429 2.983461 4.063306 18 H 4.699906 4.205735 4.751442 2.757671 3.786548 19 H 4.733293 3.669933 5.175842 4.063562 5.143260 16 17 18 19 16 H 0.000000 17 C 2.755653 0.000000 18 H 2.155818 1.082687 0.000000 19 H 3.785492 1.080585 1.804664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074449 1.1346178 0.9525529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4037721502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130826342298E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.56D-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 -0.000641933 -0.002092898 -0.000738822 2 6 -0.016829143 0.002929092 -0.020459621 3 6 -0.023465201 0.010048654 -0.012378981 4 6 -0.002416828 0.000589129 0.002058155 5 1 0.001749696 0.000839022 0.001086526 6 1 0.002160868 0.000423373 0.000388400 7 6 0.000213443 0.001031900 -0.000652350 8 6 -0.000362552 0.001607294 -0.000809321 9 1 -0.000518112 0.000261298 -0.000169874 10 1 -0.000834524 -0.000003349 -0.001031653 11 16 0.007572041 -0.001320207 0.030783594 12 8 0.025499525 -0.012340225 -0.000028492 13 8 0.005142504 0.000008123 -0.001347618 14 6 0.000629337 -0.000100121 0.001789030 15 1 -0.000188820 0.000100156 -0.000082569 16 1 0.000404731 -0.000147654 0.000485920 17 6 0.001468473 -0.001390941 0.000863608 18 1 0.000662312 -0.000416121 0.000430793 19 1 -0.000245819 -0.000026526 -0.000186721 ------------------------------------------------------------------- Cartesian Forces: Max 0.030783594 RMS 0.007717893 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= -0.0008684132 Current lowest Hessian eigenvalue = 0.0001212230 Pt 7 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010577 at pt 19 Maximum DWI gradient std dev = 0.005031322 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30496 NET REACTION COORDINATE UP TO THIS POINT = 2.13548 # 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 -0.165413 -1.308631 1.589848 2 6 0 -0.329155 0.124189 1.343171 3 6 0 0.769483 -1.309043 -0.618905 4 6 0 0.417153 -2.048695 0.621175 5 1 0 -0.580665 -1.737228 2.498198 6 1 0 0.531555 -3.123146 0.650009 7 6 0 0.825178 0.809911 0.698113 8 6 0 1.466092 0.011521 -0.378382 9 1 0 1.173709 -1.915520 -1.446884 10 1 0 -0.817785 0.696115 2.138314 11 16 0 -1.550786 0.121162 -0.355778 12 8 0 -0.596019 -0.880303 -1.172094 13 8 0 -1.816435 1.513628 -0.619770 14 6 0 1.167239 2.072591 0.982257 15 1 0 0.682820 2.661645 1.746874 16 1 0 1.947580 2.611448 0.465707 17 6 0 2.461902 0.441824 -1.156855 18 1 0 2.917878 1.417955 -1.049899 19 1 0 2.895512 -0.142732 -1.955564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463091 0.000000 3 C 2.398462 2.666628 0.000000 4 C 1.351075 2.408252 1.486277 0.000000 5 H 1.086843 2.205044 3.423824 2.148457 0.000000 6 H 2.159057 3.430230 2.226594 1.080909 2.563904 7 C 2.502935 1.489564 2.495518 2.888604 3.421201 8 C 2.877245 2.489850 1.512284 2.518705 3.939803 9 H 3.373915 3.768743 1.103070 2.206124 4.321260 10 H 2.178396 1.094582 3.760630 3.370573 2.471214 11 S 2.783707 2.092562 2.738316 3.087961 3.541176 12 O 2.827934 2.721540 1.534416 2.368010 3.769031 13 O 3.946319 2.827663 3.828113 4.383949 4.670858 14 C 3.684805 2.483087 3.762629 4.204521 4.457349 15 H 4.062911 2.761476 4.622854 4.850265 4.637991 16 H 4.592979 3.484240 4.234920 4.907475 5.425314 17 C 4.184645 3.760455 2.493834 3.680363 5.231146 18 H 4.889705 4.236017 3.498268 4.589528 5.897794 19 H 4.826855 4.620755 2.768924 4.051486 5.870453 6 7 8 9 10 6 H 0.000000 7 C 3.944296 0.000000 8 C 3.428860 1.485611 0.000000 9 H 2.503534 3.485752 2.222762 0.000000 10 H 4.315382 2.187797 3.466774 4.862132 0.000000 11 S 3.984129 2.688915 3.018955 3.572319 2.662396 12 O 3.101907 2.893838 2.382778 2.068604 3.673292 13 O 5.350240 3.034824 3.617953 4.624298 3.045104 14 C 5.245013 1.338694 2.487702 4.669667 2.677960 15 H 5.889804 2.132857 3.486171 5.602812 2.503667 16 H 5.909709 2.135260 2.775597 4.974970 3.756776 17 C 4.438469 2.501052 1.335222 2.701967 4.656088 18 H 5.404241 2.793681 2.129947 3.783091 4.963963 19 H 4.610875 3.497973 2.134136 2.523121 5.590356 11 12 13 14 15 11 S 0.000000 12 O 1.606513 0.000000 13 O 1.441951 2.743243 0.000000 14 C 3.603618 4.058310 3.432381 0.000000 15 H 3.982987 4.764577 3.628391 1.079946 0.000000 16 H 4.372062 4.620023 4.068327 1.079873 1.800979 17 C 4.104414 3.331536 4.443129 2.985189 4.065019 18 H 4.704512 4.200523 4.754775 2.760968 3.790011 19 H 4.732707 3.653577 5.170137 4.065141 5.144762 16 17 18 19 16 H 0.000000 17 C 2.757627 0.000000 18 H 2.159390 1.082675 0.000000 19 H 3.787695 1.080583 1.804570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097196 1.1387205 0.9545992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6535874424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173833155825E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835160 -0.000734575 -0.000829877 2 6 -0.015976411 0.002417703 -0.019441716 3 6 -0.017742609 0.007623296 -0.009693962 4 6 -0.001472274 0.000982940 0.001321247 5 1 0.001675804 0.000913010 0.000950560 6 1 0.002041484 0.000503738 0.000387790 7 6 -0.000336809 0.001044079 -0.001093708 8 6 -0.000569389 0.001434281 -0.000871009 9 1 -0.000327677 0.000204371 -0.000113770 10 1 -0.000943463 0.000049474 -0.001120961 11 16 0.006723708 -0.001845694 0.031054093 12 8 0.019116340 -0.009506888 -0.002781494 13 8 0.005780081 -0.000574093 -0.001644361 14 6 0.000580358 -0.000333883 0.002111620 15 1 -0.000220836 0.000090263 -0.000087455 16 1 0.000467593 -0.000202907 0.000595493 17 6 0.001594050 -0.001568123 0.000988584 18 1 0.000688093 -0.000449510 0.000443948 19 1 -0.000242884 -0.000047481 -0.000175020 ------------------------------------------------------------------- Cartesian Forces: Max 0.031054093 RMS 0.006825169 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005889915 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30472 NET REACTION COORDINATE UP TO THIS POINT = 2.44020 # 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 -0.166258 -1.308786 1.588582 2 6 0 -0.346273 0.126753 1.322334 3 6 0 0.752968 -1.301871 -0.628312 4 6 0 0.416017 -2.047162 0.622482 5 1 0 -0.560086 -1.725606 2.510906 6 1 0 0.557432 -3.117828 0.655438 7 6 0 0.824433 0.811093 0.696614 8 6 0 1.465391 0.012996 -0.379388 9 1 0 1.170699 -1.913407 -1.448258 10 1 0 -0.830690 0.697146 2.123194 11 16 0 -1.548252 0.120228 -0.342862 12 8 0 -0.582799 -0.886947 -1.175469 13 8 0 -1.811295 1.512897 -0.621290 14 6 0 1.167847 2.072037 0.984814 15 1 0 0.679641 2.662708 1.745801 16 1 0 1.954265 2.608429 0.474344 17 6 0 2.463752 0.439971 -1.155674 18 1 0 2.927071 1.412072 -1.044043 19 1 0 2.892516 -0.143614 -1.957740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471077 0.000000 3 C 2.399926 2.655997 0.000000 4 C 1.348181 2.407652 1.494484 0.000000 5 H 1.086057 2.211256 3.429045 2.149958 0.000000 6 H 2.160351 3.433473 2.232476 1.080467 2.574857 7 C 2.504190 1.493452 2.495026 2.888239 3.412241 8 C 2.877898 2.488157 1.516042 2.519758 3.934348 9 H 3.372746 3.760271 1.104892 2.208030 4.325027 10 H 2.179689 1.096077 3.751643 3.367142 2.468456 11 S 2.771726 2.053697 2.720195 3.080231 3.539430 12 O 2.826912 2.706021 1.501937 2.361432 3.780638 13 O 3.943549 2.800957 3.807678 4.379716 4.675904 14 C 3.684337 2.488094 3.762653 4.202896 4.442612 15 H 4.063623 2.768193 4.621652 4.849147 4.623809 16 H 4.591592 3.488593 4.236674 4.905373 5.408642 17 C 4.184023 3.759637 2.497780 3.679795 5.222751 18 H 4.889015 4.238698 3.502148 4.587919 5.885826 19 H 4.825985 4.617547 2.772473 4.051431 5.864466 6 7 8 9 10 6 H 0.000000 7 C 3.938198 0.000000 8 C 3.420134 1.485115 0.000000 9 H 2.500452 3.484721 2.222691 0.000000 10 H 4.316852 2.188046 3.464530 4.855493 0.000000 11 S 3.989425 2.680939 3.015772 3.570751 2.632330 12 O 3.103092 2.892807 2.374600 2.050071 3.667694 13 O 5.355793 3.029268 3.611772 4.616896 3.026422 14 C 5.236009 1.338272 2.487816 4.669434 2.679624 15 H 5.883742 2.133128 3.486374 5.602140 2.507381 16 H 5.896944 2.134559 2.775631 4.975678 3.758681 17 C 4.424039 2.501213 1.334785 2.701108 4.655154 18 H 5.387339 2.795022 2.129715 3.782465 4.966213 19 H 4.596441 3.497718 2.133637 2.521189 5.587769 11 12 13 14 15 11 S 0.000000 12 O 1.624726 0.000000 13 O 1.444382 2.752375 0.000000 14 C 3.598538 4.060440 3.430379 0.000000 15 H 3.973691 4.767349 3.623527 1.079971 0.000000 16 H 4.373396 4.623443 4.071861 1.080161 1.801170 17 C 4.105980 3.323037 4.439906 2.987423 4.067206 18 H 4.710523 4.197850 4.758256 2.765263 3.794503 19 H 4.732638 3.638998 5.162942 4.067213 5.146695 16 17 18 19 16 H 0.000000 17 C 2.760207 0.000000 18 H 2.164051 1.082638 0.000000 19 H 3.790658 1.080612 1.804493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3125939 1.1425930 0.9566490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8983926820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210066637978E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875886 0.000610723 -0.001079297 2 6 -0.014020559 0.001954490 -0.017107821 3 6 -0.011217971 0.004886593 -0.006798419 4 6 -0.000417158 0.001402645 0.000767410 5 1 0.001465092 0.000933747 0.000719132 6 1 0.001770161 0.000552178 0.000394480 7 6 -0.001002429 0.001028745 -0.001544364 8 6 -0.000685902 0.001184900 -0.000897780 9 1 -0.000134406 0.000126813 -0.000063907 10 1 -0.000957487 0.000103021 -0.001096183 11 16 0.005000287 -0.002464026 0.029454152 12 8 0.011843671 -0.006092445 -0.005206550 13 8 0.006312473 -0.001210812 -0.001930945 14 6 0.000502740 -0.000619182 0.002401911 15 1 -0.000241972 0.000063452 -0.000078872 16 1 0.000506152 -0.000255920 0.000696625 17 6 0.001695248 -0.001678559 0.001084752 18 1 0.000661709 -0.000452396 0.000422083 19 1 -0.000203761 -0.000073966 -0.000136406 ------------------------------------------------------------------- Cartesian Forces: Max 0.029454152 RMS 0.005733362 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006611 at pt 33 Maximum DWI gradient std dev = 0.006679744 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30433 NET REACTION COORDINATE UP TO THIS POINT = 2.74453 # 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 -0.167262 -1.307213 1.586643 2 6 0 -0.364116 0.129402 1.300595 3 6 0 0.741011 -1.296563 -0.636237 4 6 0 0.416073 -2.044701 0.623419 5 1 0 -0.539127 -1.711595 2.522639 6 1 0 0.584185 -3.110963 0.662260 7 6 0 0.822615 0.812523 0.694155 8 6 0 1.464425 0.014440 -0.380666 9 1 0 1.169722 -1.912056 -1.449309 10 1 0 -0.845823 0.699169 2.105908 11 16 0 -1.546238 0.118713 -0.328178 12 8 0 -0.573590 -0.891673 -1.181676 13 8 0 -1.804443 1.511356 -0.623479 14 6 0 1.168482 2.070946 0.988356 15 1 0 0.675466 2.663462 1.744828 16 1 0 1.963030 2.604014 0.486432 17 6 0 2.466175 0.437577 -1.154096 18 1 0 2.937629 1.405091 -1.037426 19 1 0 2.889798 -0.145201 -1.959565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477984 0.000000 3 C 2.401306 2.646885 0.000000 4 C 1.346095 2.407070 1.500676 0.000000 5 H 1.085310 2.216595 3.433585 2.151837 0.000000 6 H 2.161637 3.436090 2.236680 1.080132 2.584777 7 C 2.503932 1.497583 2.494965 2.886869 3.401304 8 C 2.877407 2.486647 1.519004 2.519383 3.927161 9 H 3.371998 3.752623 1.106215 2.209476 4.328594 10 H 2.180745 1.097819 3.744376 3.364369 2.465667 11 S 2.757060 2.012568 2.707289 3.071899 3.534326 12 O 2.828669 2.692237 1.479735 2.359508 3.794129 13 O 3.938189 2.772436 3.789975 4.373899 4.678301 14 C 3.681592 2.493179 3.763263 4.199744 4.424655 15 H 4.062200 2.774803 4.621208 4.846818 4.606664 16 H 4.587625 3.493161 4.238893 4.901264 5.388080 17 C 4.182216 3.759125 2.500322 3.677524 5.212405 18 H 4.886991 4.242080 3.504999 4.584508 5.871595 19 H 4.824052 4.614326 2.773827 4.049595 5.856729 6 7 8 9 10 6 H 0.000000 7 C 3.930854 0.000000 8 C 3.410376 1.484620 0.000000 9 H 2.497790 3.484000 2.222664 0.000000 10 H 4.318119 2.188511 3.462535 4.849793 0.000000 11 S 3.993805 2.671704 3.012926 3.571750 2.598516 12 O 3.108986 2.893513 2.369845 2.037633 3.662390 13 O 5.359525 3.020921 3.603501 4.609491 3.004689 14 C 5.224933 1.337836 2.488176 4.669745 2.681067 15 H 5.875736 2.133434 3.486760 5.601979 2.510607 16 H 5.881589 2.133807 2.776033 4.977079 3.760424 17 C 4.408307 2.501581 1.334444 2.699762 4.654609 18 H 5.368648 2.796926 2.129689 3.781350 4.969244 19 H 4.581000 3.497529 2.133095 2.518094 5.585329 11 12 13 14 15 11 S 0.000000 12 O 1.641762 0.000000 13 O 1.446833 2.757015 0.000000 14 C 3.593631 4.064599 3.427745 0.000000 15 H 3.963467 4.771116 3.617482 1.079995 0.000000 16 H 4.376674 4.629995 4.076721 1.080460 1.801364 17 C 4.108926 3.317806 4.435396 2.990318 4.070008 18 H 4.718354 4.198165 4.761291 2.770746 3.800239 19 H 4.733866 3.627311 5.154145 4.069947 5.149211 16 17 18 19 16 H 0.000000 17 C 2.763682 0.000000 18 H 2.170116 1.082573 0.000000 19 H 3.794731 1.080679 1.804448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3161516 1.1459889 0.9586961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1282836173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239250918740E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745946 0.001671173 -0.001346635 2 6 -0.011117816 0.001660476 -0.013569321 3 6 -0.006038315 0.002689355 -0.004548456 4 6 0.000543821 0.001778394 0.000412549 5 1 0.001143062 0.000874386 0.000447402 6 1 0.001403423 0.000552082 0.000393478 7 6 -0.001567781 0.001000784 -0.001920666 8 6 -0.000697162 0.000895451 -0.000919499 9 1 -0.000010257 0.000059037 -0.000039839 10 1 -0.000839692 0.000147313 -0.000927041 11 16 0.002449978 -0.003147578 0.025870924 12 8 0.005930616 -0.003026217 -0.006419688 13 8 0.006642675 -0.001771783 -0.002207126 14 6 0.000420010 -0.000891324 0.002613850 15 1 -0.000241592 0.000020637 -0.000050635 16 1 0.000500872 -0.000292974 0.000764951 17 6 0.001766606 -0.001697087 0.001149617 18 1 0.000582299 -0.000418240 0.000366625 19 1 -0.000124803 -0.000103884 -0.000070491 ------------------------------------------------------------------- Cartesian Forces: Max 0.025870924 RMS 0.004662125 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004265 at pt 33 Maximum DWI gradient std dev = 0.006757050 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 3.04865 # 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 -0.168194 -1.303694 1.583885 2 6 0 -0.381215 0.132425 1.279888 3 6 0 0.733039 -1.292886 -0.643139 4 6 0 0.417620 -2.040998 0.624031 5 1 0 -0.519658 -1.695919 2.532096 6 1 0 0.610400 -3.102551 0.670538 7 6 0 0.819560 0.814270 0.690496 8 6 0 1.463208 0.015794 -0.382366 9 1 0 1.169990 -1.911427 -1.450525 10 1 0 -0.861207 0.702400 2.088641 11 16 0 -1.545551 0.116310 -0.312389 12 8 0 -0.568245 -0.894154 -1.190245 13 8 0 -1.795440 1.508752 -0.626665 14 6 0 1.169168 2.069157 0.993164 15 1 0 0.670416 2.663419 1.744525 16 1 0 1.973817 2.598139 0.502549 17 6 0 2.469374 0.434557 -1.151994 18 1 0 2.949098 1.397272 -1.030324 19 1 0 2.888335 -0.147862 -1.960282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483317 0.000000 3 C 2.402493 2.640285 0.000000 4 C 1.344662 2.406669 1.504952 0.000000 5 H 1.084653 2.220368 3.437121 2.153668 0.000000 6 H 2.162476 3.437976 2.239570 1.079917 2.592498 7 C 2.501914 1.501385 2.495230 2.884186 3.389107 8 C 2.875528 2.485676 1.521115 2.517236 3.918648 9 H 3.371605 3.746828 1.106974 2.210572 4.331584 10 H 2.181618 1.099702 3.739707 3.362546 2.462771 11 S 2.740324 1.972634 2.699482 3.063479 3.525298 12 O 2.832589 2.681492 1.466852 2.361944 3.808019 13 O 3.929925 2.743948 3.773945 4.366074 4.677105 14 C 3.676086 2.497364 3.764442 4.194575 4.404117 15 H 4.057962 2.779882 4.621386 4.842618 4.586978 16 H 4.580589 3.497167 4.241722 4.894701 5.364272 17 C 4.178913 3.759147 2.501570 3.673190 5.200554 18 H 4.883320 4.245928 3.506819 4.578971 5.855846 19 H 4.820730 4.611639 2.773310 4.045623 5.847423 6 7 8 9 10 6 H 0.000000 7 C 3.922453 0.000000 8 C 3.399994 1.484210 0.000000 9 H 2.496162 3.483705 2.222863 0.000000 10 H 4.319062 2.189133 3.461243 4.845983 0.000000 11 S 3.996916 2.662082 3.011250 3.575085 2.564522 12 O 3.119092 2.895152 2.368011 2.030777 3.658675 13 O 5.360497 3.009227 3.592686 4.601104 2.982596 14 C 5.211801 1.337376 2.488944 4.670832 2.681514 15 H 5.865446 2.133675 3.487420 5.602422 2.511948 16 H 5.863872 2.133031 2.777103 4.979641 3.761233 17 C 4.391872 2.502167 1.334189 2.698363 4.654699 18 H 5.348911 2.799294 2.129836 3.780117 4.972848 19 H 4.565127 3.497449 2.132508 2.514503 5.583528 11 12 13 14 15 11 S 0.000000 12 O 1.657345 0.000000 13 O 1.449176 2.756373 0.000000 14 C 3.589955 4.070269 3.424441 0.000000 15 H 3.953375 4.775299 3.610574 1.080020 0.000000 16 H 4.382870 4.639368 4.082791 1.080733 1.801560 17 C 4.114103 3.315730 4.429279 2.994020 4.073561 18 H 4.728442 4.200942 4.762984 2.777424 3.807270 19 H 4.737582 3.619096 5.143992 4.073518 5.152481 16 17 18 19 16 H 0.000000 17 C 2.768425 0.000000 18 H 2.177832 1.082478 0.000000 19 H 3.800316 1.080773 1.804426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3203324 1.1486334 0.9607812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3403285037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000498 0.000110 0.000225 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262050127652E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455753 0.002223001 -0.001413603 2 6 -0.007736816 0.001530129 -0.009326887 3 6 -0.003160414 0.001470620 -0.003235219 4 6 0.001174846 0.002046070 0.000159156 5 1 0.000786767 0.000724029 0.000214271 6 1 0.001028809 0.000509756 0.000352149 7 6 -0.001783483 0.000966662 -0.002099170 8 6 -0.000657264 0.000652099 -0.000975416 9 1 0.000011738 0.000024682 -0.000052514 10 1 -0.000604962 0.000172947 -0.000646026 11 16 -0.000489532 -0.003775012 0.020679274 12 8 0.002383483 -0.000868231 -0.006122781 13 8 0.006644277 -0.002174632 -0.002489287 14 6 0.000379651 -0.001054394 0.002690301 15 1 -0.000208811 -0.000031552 0.000001083 16 1 0.000438106 -0.000296398 0.000771304 17 6 0.001796714 -0.001631686 0.001185548 18 1 0.000472238 -0.000355618 0.000297742 19 1 -0.000019595 -0.000132474 0.000010074 ------------------------------------------------------------------- Cartesian Forces: Max 0.020679274 RMS 0.003643330 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007039616 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30417 NET REACTION COORDINATE UP TO THIS POINT = 3.35282 # 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 -0.168625 -1.298353 1.580554 2 6 0 -0.395947 0.136167 1.262508 3 6 0 0.727146 -1.289885 -0.649947 4 6 0 0.420669 -2.035688 0.624192 5 1 0 -0.502910 -1.680066 2.538630 6 1 0 0.635270 -3.092506 0.679490 7 6 0 0.815497 0.816436 0.685575 8 6 0 1.461657 0.017175 -0.384793 9 1 0 1.169772 -1.910955 -1.452815 10 1 0 -0.874119 0.706992 2.074200 11 16 0 -1.547175 0.112634 -0.296435 12 8 0 -0.565842 -0.894419 -1.200085 13 8 0 -1.783853 1.504763 -0.631450 14 6 0 1.170079 2.066627 0.999558 15 1 0 0.665125 2.661892 1.746006 16 1 0 1.986070 2.591237 0.522735 17 6 0 2.473675 0.430780 -1.149160 18 1 0 2.961243 1.388801 -1.022728 19 1 0 2.889413 -0.152071 -1.958930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486835 0.000000 3 C 2.403666 2.636750 0.000000 4 C 1.343711 2.406505 1.507839 0.000000 5 H 1.084141 2.222303 3.439811 2.155119 0.000000 6 H 2.162672 3.439136 2.241715 1.079804 2.597469 7 C 2.498363 1.504398 2.495599 2.879977 3.377060 8 C 2.872460 2.485650 1.522570 2.513156 3.909803 9 H 3.371634 3.743683 1.107358 2.211486 4.333914 10 H 2.182387 1.101513 3.737986 3.361739 2.459987 11 S 2.722935 1.938087 2.695286 3.055364 3.513098 12 O 2.837763 2.674947 1.459749 2.367211 3.820889 13 O 3.919105 2.717796 3.757063 4.355611 4.672619 14 C 3.667803 2.499652 3.766063 4.187064 4.382390 15 H 4.050439 2.781893 4.621794 4.835854 4.565650 16 H 4.570623 3.499805 4.245372 4.885612 5.338809 17 C 4.174085 3.760010 2.502052 3.666480 5.188017 18 H 4.877904 4.249956 3.507922 4.570994 5.839655 19 H 4.815964 4.610242 2.771905 4.039212 5.837009 6 7 8 9 10 6 H 0.000000 7 C 3.913099 0.000000 8 C 3.389061 1.483924 0.000000 9 H 2.495692 3.483803 2.223410 0.000000 10 H 4.319682 2.189762 3.460974 4.844684 0.000000 11 S 3.998553 2.653658 3.011643 3.579654 2.534990 12 O 3.131623 2.896694 2.367796 2.027208 3.657936 13 O 5.357762 2.994157 3.578701 4.589735 2.963882 14 C 5.196646 1.336897 2.490322 4.672825 2.679964 15 H 5.852474 2.133737 3.488452 5.603397 2.509705 16 H 5.844157 2.132293 2.779283 4.983861 3.760066 17 C 4.374613 2.502906 1.333981 2.697423 4.655541 18 H 5.328209 2.801808 2.130041 3.779251 4.976527 19 H 4.548470 3.497505 2.131909 2.511373 5.582857 11 12 13 14 15 11 S 0.000000 12 O 1.671452 0.000000 13 O 1.451301 2.750086 0.000000 14 C 3.589033 4.076721 3.420760 0.000000 15 H 3.945194 4.779339 3.603990 1.080048 0.000000 16 H 4.392986 4.650824 4.089607 1.080933 1.801743 17 C 4.122571 3.316234 4.421313 2.998725 4.078076 18 H 4.741512 4.205340 4.762613 2.785203 3.815600 19 H 4.745236 3.614653 5.132905 4.078159 5.156781 16 17 18 19 16 H 0.000000 17 C 2.774990 0.000000 18 H 2.187526 1.082365 0.000000 19 H 3.807943 1.080870 1.804417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3249749 1.1502271 0.9629612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5361236933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000523 0.000097 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279193368099E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035654 0.002206258 -0.001148245 2 6 -0.004549354 0.001415281 -0.005245231 3 6 -0.001936935 0.001049015 -0.002499788 4 6 0.001360282 0.002133894 -0.000091676 5 1 0.000488729 0.000509078 0.000069126 6 1 0.000701414 0.000442188 0.000254101 7 6 -0.001559371 0.000923031 -0.001962234 8 6 -0.000614322 0.000554995 -0.001056306 9 1 -0.000032606 0.000026497 -0.000086317 10 1 -0.000332128 0.000172151 -0.000348052 11 16 -0.003033180 -0.004100376 0.014805155 12 8 0.000506816 0.000396867 -0.004777219 13 8 0.006193236 -0.002414120 -0.002780390 14 6 0.000429505 -0.001043379 0.002585327 15 1 -0.000138789 -0.000081398 0.000073406 16 1 0.000323976 -0.000255741 0.000694196 17 6 0.001780527 -0.001497037 0.001191372 18 1 0.000365206 -0.000284889 0.000238464 19 1 0.000082648 -0.000152314 0.000084311 ------------------------------------------------------------------- Cartesian Forces: Max 0.014805155 RMS 0.002716130 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008022344 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30386 NET REACTION COORDINATE UP TO THIS POINT = 3.65667 # 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 -0.167799 -1.291833 1.577435 2 6 0 -0.406848 0.140631 1.250486 3 6 0 0.721672 -1.286381 -0.657225 4 6 0 0.424802 -2.028627 0.623521 5 1 0 -0.488758 -1.666256 2.542533 6 1 0 0.657778 -3.081025 0.687090 7 6 0 0.811149 0.819112 0.679857 8 6 0 1.459621 0.019031 -0.388277 9 1 0 1.167314 -1.909566 -1.457083 10 1 0 -0.882227 0.712703 2.064873 11 16 0 -1.551825 0.107495 -0.281565 12 8 0 -0.566105 -0.892654 -1.209696 13 8 0 -1.769765 1.499027 -0.638722 14 6 0 1.171646 2.063564 1.007693 15 1 0 0.661230 2.658177 1.750984 16 1 0 1.998434 2.584499 0.545525 17 6 0 2.479471 0.426185 -1.145349 18 1 0 2.974295 1.379726 -1.014259 19 1 0 2.894198 -0.158203 -1.954630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488621 0.000000 3 C 2.405181 2.636149 0.000000 4 C 1.343128 2.406326 1.509758 0.000000 5 H 1.083799 2.222821 3.442077 2.156041 0.000000 6 H 2.162290 3.439463 2.243214 1.079750 2.599767 7 C 2.494008 1.506477 2.495776 2.874379 3.366953 8 C 2.868952 2.486773 1.523485 2.507487 3.902054 9 H 3.372302 3.743291 1.107578 2.212332 4.335748 10 H 2.183156 1.102940 3.738803 3.361653 2.458133 11 S 2.707310 1.912917 2.693102 3.047827 3.500262 12 O 2.843605 2.673114 1.455545 2.373397 3.831927 13 O 3.907243 2.696644 3.737124 4.342087 4.666945 14 C 3.657514 2.499653 3.767833 4.177486 4.361677 15 H 4.039801 2.780167 4.621976 4.826303 4.544199 16 H 4.558876 3.500692 4.249758 4.874764 5.314422 17 C 4.168115 3.761969 2.502201 3.657413 5.175825 18 H 4.871023 4.254006 3.508549 4.560604 5.824218 19 H 4.810034 4.610746 2.770544 4.030293 5.826070 6 7 8 9 10 6 H 0.000000 7 C 3.903157 0.000000 8 C 3.377827 1.483764 0.000000 9 H 2.495881 3.484114 2.224247 0.000000 10 H 4.319985 2.190232 3.461702 4.845729 0.000000 11 S 3.998412 2.648467 3.014635 3.583866 2.514043 12 O 3.143986 2.897824 2.368431 2.024858 3.660588 13 O 5.350478 2.976920 3.561186 4.573254 2.952195 14 C 5.180119 1.336449 2.492344 4.675564 2.675976 15 H 5.836979 2.133530 3.489836 5.604649 2.503130 16 H 5.823706 2.131732 2.782792 4.989771 3.756361 17 C 4.356250 2.503810 1.333801 2.697159 4.657106 18 H 5.306518 2.804197 2.130160 3.778984 4.979834 19 H 4.530247 3.497822 2.131404 2.509373 5.583571 11 12 13 14 15 11 S 0.000000 12 O 1.683262 0.000000 13 O 1.453073 2.737690 0.000000 14 C 3.592449 4.083604 3.417790 0.000000 15 H 3.941428 4.783344 3.600565 1.080079 0.000000 16 H 4.407263 4.663502 4.096342 1.080995 1.801852 17 C 4.135098 3.319489 4.411765 3.004498 4.083691 18 H 4.758275 4.211453 4.760396 2.793827 3.825085 19 H 4.757821 3.614974 5.121579 4.083967 5.162336 16 17 18 19 16 H 0.000000 17 C 2.783661 0.000000 18 H 2.199252 1.082255 0.000000 19 H 3.817798 1.080946 1.804422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297759 1.1503817 0.9651541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7065761731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000563 0.000071 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291730824199E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432790 0.001769565 -0.000666718 2 6 -0.002226468 0.001172139 -0.002299786 3 6 -0.001456507 0.001040341 -0.001957401 4 6 0.001176492 0.001972906 -0.000343018 5 1 0.000309274 0.000296225 0.000016519 6 1 0.000441426 0.000349117 0.000124386 7 6 -0.001063507 0.000865145 -0.001506853 8 6 -0.000558682 0.000628696 -0.001084308 9 1 -0.000082696 0.000052143 -0.000113100 10 1 -0.000124140 0.000140038 -0.000136142 11 16 -0.004316214 -0.003855698 0.009582427 12 8 -0.000625417 0.000914254 -0.003090826 13 8 0.005243510 -0.002494632 -0.003020917 14 6 0.000560273 -0.000880484 0.002302032 15 1 -0.000044376 -0.000112276 0.000148660 16 1 0.000200952 -0.000181072 0.000538943 17 6 0.001700032 -0.001296258 0.001173529 18 1 0.000287562 -0.000225870 0.000200235 19 1 0.000145695 -0.000154279 0.000132338 ------------------------------------------------------------------- Cartesian Forces: Max 0.009582427 RMS 0.001992764 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008720908 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 3.96004 # 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 -0.164893 -1.285297 1.575375 2 6 0 -0.413553 0.145174 1.244006 3 6 0 0.715787 -1.281497 -0.664828 4 6 0 0.429208 -2.020493 0.621595 5 1 0 -0.475352 -1.656138 2.545062 6 1 0 0.676370 -3.069260 0.690831 7 6 0 0.807421 0.822288 0.674488 8 6 0 1.457045 0.021977 -0.392717 9 1 0 1.162006 -1.906040 -1.463547 10 1 0 -0.885478 0.718416 2.060733 11 16 0 -1.558967 0.101436 -0.268872 12 8 0 -0.569452 -0.889672 -1.217400 13 8 0 -1.754614 1.491510 -0.649127 14 6 0 1.174403 2.060445 1.017181 15 1 0 0.661057 2.652307 1.760698 16 1 0 2.009298 2.579273 0.567567 17 6 0 2.486810 0.421050 -1.140384 18 1 0 2.988782 1.370056 -1.004352 19 1 0 2.902504 -0.165950 -1.947340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489256 0.000000 3 C 2.407098 2.637128 0.000000 4 C 1.342820 2.405775 1.511002 0.000000 5 H 1.083606 2.222901 3.444207 2.156550 0.000000 6 H 2.161635 3.438971 2.243984 1.079721 2.600298 7 C 2.489760 1.507850 2.495611 2.868318 3.359635 8 C 2.865839 2.488609 1.523992 2.501392 3.896251 9 H 3.373578 3.744424 1.107753 2.213123 4.337320 10 H 2.183960 1.103795 3.740640 3.361717 2.457902 11 S 2.695870 1.898074 2.691429 3.041110 3.490202 12 O 2.849522 2.674645 1.452826 2.378651 3.840891 13 O 3.896958 2.682353 3.713852 4.326428 4.663372 14 C 3.646819 2.498263 3.769358 4.167237 4.343858 15 H 4.027563 2.776234 4.621795 4.815223 4.524307 16 H 4.547272 3.500374 4.254118 4.863893 5.293645 17 C 4.161549 3.764775 2.502267 3.646838 5.164458 18 H 4.863287 4.258090 3.508920 4.548730 5.810027 19 H 4.803268 4.612778 2.769659 4.019447 5.814830 6 7 8 9 10 6 H 0.000000 7 C 3.893789 0.000000 8 C 3.367385 1.483724 0.000000 9 H 2.496051 3.484351 2.225079 0.000000 10 H 4.320011 2.190518 3.462926 4.847733 0.000000 11 S 3.996383 2.647517 3.019600 3.586210 2.502262 12 O 3.153415 2.899280 2.370211 2.022756 3.664966 13 O 5.339082 2.960378 3.541191 4.551187 2.948969 14 C 5.164148 1.336094 2.494604 4.678372 2.670796 15 H 5.820755 2.133130 3.491336 5.605821 2.494339 16 H 5.804983 2.131417 2.786914 4.996135 3.751274 17 C 4.337431 2.505015 1.333672 2.697200 4.659174 18 H 5.284735 2.806580 2.130172 3.778991 4.982898 19 H 4.510524 3.498567 2.131085 2.508246 5.585298 11 12 13 14 15 11 S 0.000000 12 O 1.691490 0.000000 13 O 1.454365 2.719848 0.000000 14 C 3.600412 4.091158 3.417516 0.000000 15 H 3.943933 4.788406 3.604188 1.080113 0.000000 16 H 4.424006 4.676499 4.102513 1.080918 1.801846 17 C 4.150903 3.326358 4.401920 3.010833 4.090007 18 H 4.778321 4.220520 4.758229 2.802713 3.835098 19 H 4.774251 3.620920 5.110898 4.090422 5.168772 16 17 18 19 16 H 0.000000 17 C 2.793393 0.000000 18 H 2.211905 1.082171 0.000000 19 H 3.828685 1.080994 1.804435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3343656 1.1489864 0.9671012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8369634559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301027316592E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795767 0.001225911 -0.000273029 2 6 -0.000963816 0.000834848 -0.000817923 3 6 -0.001217460 0.001097883 -0.001506829 4 6 0.000864861 0.001597477 -0.000530028 5 1 0.000239056 0.000154227 0.000011704 6 1 0.000263241 0.000241154 0.000015560 7 6 -0.000603798 0.000788448 -0.000939879 8 6 -0.000478325 0.000750463 -0.000989721 9 1 -0.000103701 0.000080589 -0.000119645 10 1 -0.000025213 0.000090341 -0.000036378 11 16 -0.004169694 -0.003038459 0.005986329 12 8 -0.001327100 0.000830205 -0.001665198 13 8 0.003970018 -0.002390949 -0.003104718 14 6 0.000685393 -0.000665784 0.001928916 15 1 0.000040198 -0.000115779 0.000192666 16 1 0.000124452 -0.000105773 0.000362988 17 6 0.001515125 -0.001052333 0.001154958 18 1 0.000238427 -0.000187645 0.000182389 19 1 0.000152569 -0.000134824 0.000147837 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986329 RMS 0.001483837 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008815496 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30357 NET REACTION COORDINATE UP TO THIS POINT = 4.26362 # 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 -0.159657 -1.279572 1.574299 2 6 0 -0.417152 0.149173 1.241119 3 6 0 0.709325 -1.275186 -0.672497 4 6 0 0.433406 -2.012429 0.618280 5 1 0 -0.460385 -1.649249 2.547364 6 1 0 0.690874 -3.058541 0.689903 7 6 0 0.804656 0.825903 0.670398 8 6 0 1.453955 0.026195 -0.397525 9 1 0 1.154688 -1.899901 -1.471792 10 1 0 -0.885909 0.722881 2.059888 11 16 0 -1.567055 0.095566 -0.258318 12 8 0 -0.575925 -0.886952 -1.222399 13 8 0 -1.740462 1.482663 -0.662660 14 6 0 1.178631 2.057637 1.027404 15 1 0 0.665657 2.645279 1.774558 16 1 0 2.018575 2.575658 0.586608 17 6 0 2.495175 0.415824 -1.134104 18 1 0 3.004969 1.359736 -0.992271 19 1 0 2.912646 -0.174289 -1.937908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489505 0.000000 3 C 2.408992 2.638120 0.000000 4 C 1.342674 2.404974 1.511874 0.000000 5 H 1.083492 2.223166 3.446107 2.156879 0.000000 6 H 2.161085 3.438166 2.244288 1.079708 2.600319 7 C 2.485953 1.508807 2.495402 2.862983 3.354058 8 C 2.863016 2.490245 1.524361 2.495870 3.891552 9 H 3.375052 3.745567 1.107921 2.213890 4.338767 10 H 2.184733 1.104199 3.742055 3.361658 2.458802 11 S 2.688914 1.890360 2.689314 3.035442 3.484387 12 O 2.854636 2.677253 1.450857 2.381920 3.847799 13 O 3.890100 2.674644 3.688806 4.310705 4.663875 14 C 3.636905 2.496885 3.770626 4.157906 4.328702 15 H 4.015682 2.772648 4.621691 4.804702 4.506459 16 H 4.536853 3.499854 4.257756 4.854308 5.276329 17 C 4.154269 3.767551 2.502370 3.635678 5.152967 18 H 4.854698 4.261972 3.509281 4.536332 5.795833 19 H 4.795445 4.615018 2.769090 4.007429 5.802630 6 7 8 9 10 6 H 0.000000 7 C 3.886159 0.000000 8 C 3.358628 1.483773 0.000000 9 H 2.496096 3.484466 2.225636 0.000000 10 H 4.319983 2.190731 3.463988 4.849307 0.000000 11 S 3.993213 2.649701 3.025010 3.586404 2.496310 12 O 3.158714 2.902164 2.373745 2.020714 3.668931 13 O 5.325726 2.947203 3.520781 4.525299 2.952930 14 C 5.150446 1.335844 2.496594 4.680669 2.666444 15 H 5.806089 2.132749 3.492700 5.606834 2.486842 16 H 5.789444 2.131259 2.790534 5.001394 3.746914 17 C 4.318995 2.506442 1.333604 2.696946 4.661287 18 H 5.263641 2.809062 2.130188 3.778718 4.986000 19 H 4.490053 3.499610 2.130904 2.507073 5.587155 11 12 13 14 15 11 S 0.000000 12 O 1.696211 0.000000 13 O 1.455198 2.698987 0.000000 14 C 3.611315 4.100083 3.421698 0.000000 15 H 3.952040 4.795824 3.616782 1.080141 0.000000 16 H 4.440889 4.689734 4.109218 1.080811 1.801793 17 C 4.167886 3.337166 4.393293 3.016779 4.096086 18 H 4.800022 4.233600 4.758453 2.810990 3.844521 19 H 4.791822 3.631799 5.101290 4.096508 5.175067 16 17 18 19 16 H 0.000000 17 C 2.802300 0.000000 18 H 2.223579 1.082116 0.000000 19 H 3.838588 1.081025 1.804435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3385849 1.1464410 0.9685698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9244946313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000662 0.000003 0.000486 Rot= 1.000000 -0.000090 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308130939042E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.24D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955012 0.000794465 -0.000117577 2 6 -0.000386787 0.000547090 -0.000256986 3 6 -0.001018559 0.001030563 -0.001165062 4 6 0.000631149 0.001165789 -0.000609680 5 1 0.000212938 0.000084656 0.000007433 6 1 0.000160613 0.000153365 -0.000043434 7 6 -0.000313811 0.000693740 -0.000490535 8 6 -0.000393061 0.000772839 -0.000804287 9 1 -0.000098053 0.000094387 -0.000111631 10 1 0.000005347 0.000047540 0.000000707 11 16 -0.003303991 -0.001988128 0.003860251 12 8 -0.001607118 0.000434055 -0.000731296 13 8 0.002687392 -0.002111024 -0.002966595 14 6 0.000738557 -0.000482600 0.001561407 15 1 0.000090127 -0.000102797 0.000188104 16 1 0.000093185 -0.000059082 0.000232128 17 6 0.001227479 -0.000807985 0.001132708 18 1 0.000193840 -0.000164138 0.000174551 19 1 0.000125740 -0.000102734 0.000139795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860251 RMS 0.001112054 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000222 at pt 26 Maximum DWI gradient std dev = 0.009955777 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30408 NET REACTION COORDINATE UP TO THIS POINT = 4.56770 # 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 -0.152490 -1.274776 1.573437 2 6 0 -0.418854 0.152584 1.239953 3 6 0 0.702500 -1.268072 -0.680234 4 6 0 0.437618 -2.005119 0.613763 5 1 0 -0.443215 -1.644334 2.549489 6 1 0 0.702766 -3.049298 0.685394 7 6 0 0.802722 0.829860 0.667725 8 6 0 1.450373 0.031269 -0.402163 9 1 0 1.146539 -1.891639 -1.481374 10 1 0 -0.885089 0.725686 2.060810 11 16 0 -1.574931 0.090775 -0.249250 12 8 0 -0.584906 -0.885732 -1.224877 13 8 0 -1.728740 1.473118 -0.678821 14 6 0 1.184308 2.055149 1.038002 15 1 0 0.674313 2.638053 1.790889 16 1 0 2.027426 2.572772 0.603000 17 6 0 2.503860 0.410818 -1.126395 18 1 0 3.022275 1.348883 -0.977441 19 1 0 2.923164 -0.182174 -1.927147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489805 0.000000 3 C 2.410412 2.638716 0.000000 4 C 1.342611 2.404442 1.512557 0.000000 5 H 1.083408 2.223599 3.447514 2.157098 0.000000 6 H 2.160790 3.437676 2.244483 1.079697 2.600394 7 C 2.482385 1.509435 2.495668 2.858901 3.348885 8 C 2.859706 2.491038 1.524771 2.490913 3.886589 9 H 3.376369 3.746322 1.108076 2.214734 4.340085 10 H 2.185424 1.104367 3.742838 3.361665 2.459889 11 S 2.685191 1.886282 2.686801 3.031157 3.482000 12 O 2.858129 2.679750 1.449218 2.383102 3.852453 13 O 3.886920 2.672322 3.664021 4.296744 4.668305 14 C 3.627963 2.496130 3.772038 4.150096 4.315043 15 H 4.005136 2.770578 4.622235 4.795904 4.490343 16 H 4.527406 3.499615 4.260775 4.846100 5.260881 17 C 4.145662 3.769423 2.502525 3.624121 5.140139 18 H 4.844554 4.264896 3.509722 4.523462 5.779984 19 H 4.786180 4.616457 2.768631 3.994657 5.788842 6 7 8 9 10 6 H 0.000000 7 C 3.880486 0.000000 8 C 3.351356 1.483866 0.000000 9 H 2.496396 3.484737 2.225890 0.000000 10 H 4.320134 2.190946 3.464511 4.850255 0.000000 11 S 3.990178 2.653360 3.029750 3.585316 2.493064 12 O 3.160419 2.907010 2.379099 2.018797 3.671855 13 O 5.312772 2.938582 3.501746 4.498100 2.962428 14 C 5.139221 1.335682 2.498190 4.682501 2.663834 15 H 5.793866 2.132498 3.493861 5.607924 2.482286 16 H 5.776607 2.131158 2.793310 5.005151 3.744287 17 C 4.301037 2.507656 1.333569 2.696226 4.662875 18 H 5.243009 2.811116 2.130242 3.778005 4.988672 19 H 4.469445 3.500550 2.130786 2.505470 5.588453 11 12 13 14 15 11 S 0.000000 12 O 1.698694 0.000000 13 O 1.455700 2.677818 0.000000 14 C 3.623421 4.110902 3.431047 0.000000 15 H 3.963570 4.805990 3.637472 1.080144 0.000000 16 H 4.456861 4.703899 4.118384 1.080745 1.801737 17 C 4.184298 3.351301 4.386765 3.021533 4.101021 18 H 4.821556 4.250469 4.762011 2.817613 3.852082 19 H 4.808606 3.646194 5.092987 4.101383 5.180232 16 17 18 19 16 H 0.000000 17 C 2.809243 0.000000 18 H 2.232806 1.082085 0.000000 19 H 3.846260 1.081045 1.804412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3424620 1.1432233 0.9694483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9739746962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000715 -0.000019 0.000493 Rot= 1.000000 -0.000126 0.000054 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313610027346E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921671 0.000506964 -0.000113375 2 6 -0.000131465 0.000361019 -0.000075221 3 6 -0.000806147 0.000845070 -0.000901078 4 6 0.000507776 0.000803248 -0.000583607 5 1 0.000183885 0.000052506 -0.000004797 6 1 0.000107696 0.000098411 -0.000060435 7 6 -0.000147337 0.000582596 -0.000217113 8 6 -0.000303637 0.000680227 -0.000608960 9 1 -0.000081293 0.000090795 -0.000095826 10 1 0.000012737 0.000020455 0.000012966 11 16 -0.002372334 -0.001052452 0.002571931 12 8 -0.001550352 0.000036898 -0.000201173 13 8 0.001620064 -0.001732710 -0.002606223 14 6 0.000714223 -0.000363140 0.001229298 15 1 0.000105434 -0.000086150 0.000153769 16 1 0.000078478 -0.000039666 0.000154833 17 6 0.000904682 -0.000589714 0.001062319 18 1 0.000142075 -0.000144550 0.000162589 19 1 0.000093843 -0.000069805 0.000120103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606223 RMS 0.000826588 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012714618 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30440 NET REACTION COORDINATE UP TO THIS POINT = 4.87210 # 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 -0.144100 -1.270681 1.572162 2 6 0 -0.419447 0.155648 1.239435 3 6 0 0.695652 -1.260810 -0.688049 4 6 0 0.442324 -1.998641 0.608457 5 1 0 -0.424723 -1.640516 2.550983 6 1 0 0.713844 -3.041230 0.678953 7 6 0 0.801447 0.833981 0.666140 8 6 0 1.446428 0.036654 -0.406448 9 1 0 1.138263 -1.882113 -1.491913 10 1 0 -0.883636 0.727119 2.062668 11 16 0 -1.582203 0.087410 -0.241205 12 8 0 -0.595563 -0.886459 -1.225280 13 8 0 -1.720047 1.463392 -0.696817 14 6 0 1.191312 2.052714 1.048861 15 1 0 0.685838 2.630903 1.808369 16 1 0 2.036910 2.569730 0.618043 17 6 0 2.512402 0.406181 -1.117408 18 1 0 3.039704 1.337871 -0.959964 19 1 0 2.933585 -0.189006 -1.915551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490281 0.000000 3 C 2.411190 2.639128 0.000000 4 C 1.342589 2.404525 1.513109 0.000000 5 H 1.083337 2.224048 3.448297 2.157181 0.000000 6 H 2.160725 3.437807 2.244755 1.079669 2.600544 7 C 2.478818 1.509762 2.496632 2.855878 3.343540 8 C 2.855487 2.490900 1.525246 2.486098 3.880787 9 H 3.377404 3.746891 1.108205 2.215732 4.341233 10 H 2.186027 1.104429 3.743322 3.361943 2.460640 11 S 2.683440 1.883867 2.684398 3.028571 3.481638 12 O 2.859568 2.681758 1.447754 2.382593 3.854602 13 O 3.886776 2.674103 3.641010 4.285471 4.675502 14 C 3.619686 2.495941 3.773855 4.143479 4.302079 15 H 3.995867 2.769878 4.623595 4.788712 4.475470 16 H 4.518397 3.499659 4.263553 4.838679 5.246148 17 C 4.135536 3.770041 2.502756 3.612064 5.125696 18 H 4.832475 4.266231 3.510222 4.509838 5.761926 19 H 4.775596 4.616877 2.768369 3.981430 5.773651 6 7 8 9 10 6 H 0.000000 7 C 3.876222 0.000000 8 C 3.344869 1.483973 0.000000 9 H 2.497268 3.485370 2.225953 0.000000 10 H 4.320540 2.191167 3.464459 4.850898 0.000000 11 S 3.988347 2.657523 3.033560 3.583884 2.490995 12 O 3.159698 2.913592 2.385865 2.017070 3.673857 13 O 5.301716 2.934577 3.485178 4.471523 2.975977 14 C 5.129627 1.335583 2.499502 4.684145 2.662783 15 H 5.783550 2.132365 3.494859 5.609266 2.480384 16 H 5.765162 2.131082 2.795483 5.007832 3.743227 17 C 4.283266 2.508271 1.333534 2.695329 4.663578 18 H 5.222279 2.812101 2.130275 3.777134 4.990182 19 H 4.449032 3.501093 2.130716 2.503849 5.588980 11 12 13 14 15 11 S 0.000000 12 O 1.700084 0.000000 13 O 1.455991 2.658108 0.000000 14 C 3.635804 4.123516 3.445389 0.000000 15 H 3.976697 4.818387 3.664331 1.080120 0.000000 16 H 4.471934 4.719428 4.131292 1.080716 1.801671 17 C 4.199421 3.367788 4.382718 3.024743 4.104375 18 H 4.841723 4.270035 4.768672 2.821867 3.856979 19 H 4.824125 3.663032 5.086456 4.104701 5.183806 16 17 18 19 16 H 0.000000 17 C 2.814041 0.000000 18 H 2.239012 1.082073 0.000000 19 H 3.851461 1.081053 1.804373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3461193 1.1395934 0.9697096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9912262910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000763 -0.000032 0.000501 Rot= 1.000000 -0.000152 0.000049 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317757695885E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756816 0.000325848 -0.000136083 2 6 -0.000027174 0.000244381 -0.000033004 3 6 -0.000589182 0.000621346 -0.000666873 4 6 0.000433174 0.000539167 -0.000479347 5 1 0.000143110 0.000036003 -0.000016089 6 1 0.000079309 0.000066560 -0.000053843 7 6 -0.000048337 0.000460896 -0.000077486 8 6 -0.000198158 0.000534505 -0.000449020 9 1 -0.000063251 0.000076140 -0.000074482 10 1 0.000013037 0.000006676 0.000013170 11 16 -0.001616403 -0.000396718 0.001677045 12 8 -0.001283506 -0.000200544 0.000070879 13 8 0.000842734 -0.001333466 -0.002068455 14 6 0.000628038 -0.000302844 0.000929309 15 1 0.000098182 -0.000071615 0.000112351 16 1 0.000065959 -0.000033540 0.000108403 17 6 0.000609565 -0.000406818 0.000909841 18 1 0.000089247 -0.000123150 0.000138089 19 1 0.000066840 -0.000042824 0.000095593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068455 RMS 0.000596816 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017046527 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30463 NET REACTION COORDINATE UP TO THIS POINT = 5.17673 # 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 -0.135188 -1.266950 1.570280 2 6 0 -0.419481 0.158614 1.238921 3 6 0 0.689072 -1.253733 -0.695819 4 6 0 0.447865 -1.992713 0.602877 5 1 0 -0.406074 -1.637157 2.551630 6 1 0 0.725452 -3.033745 0.672000 7 6 0 0.800720 0.838068 0.665206 8 6 0 1.442373 0.042038 -0.410490 9 1 0 1.130112 -1.872051 -1.502974 10 1 0 -0.881888 0.727779 2.064777 11 16 0 -1.588968 0.085355 -0.234040 12 8 0 -0.607129 -0.888932 -1.224008 13 8 0 -1.714477 1.453768 -0.715770 14 6 0 1.199641 2.049908 1.060097 15 1 0 0.699533 2.623499 1.826554 16 1 0 2.047754 2.565829 0.632947 17 6 0 2.520677 0.401943 -1.107581 18 1 0 3.056594 1.327038 -0.940612 19 1 0 2.943969 -0.194725 -1.903495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490924 0.000000 3 C 2.411386 2.639476 0.000000 4 C 1.342591 2.405213 1.513566 0.000000 5 H 1.083273 2.224451 3.448518 2.157143 0.000000 6 H 2.160827 3.438521 2.245149 1.079620 2.600733 7 C 2.475113 1.509867 2.498096 2.853369 3.337917 8 C 2.850543 2.490109 1.525745 2.481164 3.874352 9 H 3.378169 3.747376 1.108302 2.216897 4.342218 10 H 2.186557 1.104448 3.743687 3.362509 2.460965 11 S 2.682867 1.882201 2.682511 3.027785 3.482275 12 O 2.858964 2.683018 1.446444 2.380936 3.854310 13 O 3.888764 2.678666 3.620499 4.277007 4.684190 14 C 3.611593 2.496102 3.775972 4.137270 4.289224 15 H 3.987233 2.770047 4.625516 4.782273 4.461087 16 H 4.509327 3.499877 4.266227 4.831238 5.231416 17 C 4.124290 3.769590 2.503116 3.599528 5.110150 18 H 4.818799 4.265991 3.510764 4.495395 5.742149 19 H 4.764240 4.616538 2.768490 3.968022 5.757737 6 7 8 9 10 6 H 0.000000 7 C 3.872550 0.000000 8 C 3.338593 1.484083 0.000000 9 H 2.498759 3.486294 2.225930 0.000000 10 H 4.321160 2.191376 3.464011 4.851402 0.000000 11 S 3.988261 2.661922 3.036781 3.582601 2.489423 12 O 3.157664 2.921249 2.393528 2.015527 3.674963 13 O 5.293102 2.934688 3.471582 4.446622 2.991940 14 C 5.120449 1.335527 2.500617 4.685715 2.662737 15 H 5.773913 2.132307 3.495728 5.610804 2.480201 16 H 5.753715 2.131031 2.797279 5.009891 3.743176 17 C 4.265407 2.508233 1.333495 2.694635 4.663418 18 H 5.201074 2.811887 2.130250 3.776474 4.990301 19 H 4.428886 3.501200 2.130707 2.502781 5.588861 11 12 13 14 15 11 S 0.000000 12 O 1.700965 0.000000 13 O 1.456149 2.640601 0.000000 14 C 3.648369 4.137431 3.464271 0.000000 15 H 3.990672 4.832232 3.695826 1.080079 0.000000 16 H 4.486666 4.736250 4.148506 1.080707 1.801589 17 C 4.213370 3.385718 4.381368 3.026508 4.106218 18 H 4.860275 4.291119 4.778047 2.823765 3.859242 19 H 4.838702 3.681565 5.082258 4.106572 5.185860 16 17 18 19 16 H 0.000000 17 C 2.817001 0.000000 18 H 2.242420 1.082075 0.000000 19 H 3.854530 1.081049 1.804326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3497500 1.1355749 0.9693784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9817963610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000806 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320725020233E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526387 0.000212655 -0.000126954 2 6 0.000001517 0.000164052 -0.000038124 3 6 -0.000383998 0.000408314 -0.000441005 4 6 0.000347429 0.000351737 -0.000332401 5 1 0.000096995 0.000026782 -0.000020943 6 1 0.000058156 0.000047104 -0.000037554 7 6 0.000012207 0.000345021 -0.000014581 8 6 -0.000080496 0.000383247 -0.000324389 9 1 -0.000046017 0.000056165 -0.000049172 10 1 0.000009714 0.000001927 0.000007066 11 16 -0.001038494 -0.000031451 0.000975770 12 8 -0.000901306 -0.000262255 0.000172083 13 8 0.000331144 -0.000951393 -0.001421377 14 6 0.000495494 -0.000276227 0.000653190 15 1 0.000079334 -0.000060158 0.000072197 16 1 0.000051155 -0.000031853 0.000075713 17 6 0.000355700 -0.000260477 0.000680816 18 1 0.000041985 -0.000099577 0.000100914 19 1 0.000043095 -0.000023614 0.000068751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421377 RMS 0.000398925 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024205113 at pt 36 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 = 0.30480 NET REACTION COORDINATE UP TO THIS POINT = 5.48153 # 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 -0.126331 -1.263068 1.567938 2 6 0 -0.419422 0.161813 1.237898 3 6 0 0.682997 -1.246928 -0.703291 4 6 0 0.454317 -1.986862 0.597589 5 1 0 -0.388179 -1.633471 2.551596 6 1 0 0.738281 -3.026169 0.665714 7 6 0 0.800534 0.842005 0.664565 8 6 0 1.438494 0.047354 -0.414494 9 1 0 1.122258 -1.862033 -1.513954 10 1 0 -0.880272 0.728511 2.066327 11 16 0 -1.595497 0.084176 -0.227879 12 8 0 -0.618860 -0.892663 -1.221508 13 8 0 -1.712216 1.444302 -0.734834 14 6 0 1.209718 2.046143 1.072217 15 1 0 0.715558 2.615132 1.845865 16 1 0 2.060971 2.560221 0.649101 17 6 0 2.528665 0.398064 -1.097604 18 1 0 3.072634 1.316601 -0.920701 19 1 0 2.954270 -0.199628 -1.891495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491682 0.000000 3 C 2.411173 2.639716 0.000000 4 C 1.342612 2.406288 1.513964 0.000000 5 H 1.083211 2.224820 3.448351 2.157041 0.000000 6 H 2.161038 3.439608 2.245647 1.079553 2.600975 7 C 2.471132 1.509856 2.499697 2.850761 3.331952 8 C 2.845333 2.489047 1.526219 2.476076 3.867763 9 H 3.378726 3.747722 1.108367 2.218184 4.343081 10 H 2.187054 1.104455 3.743922 3.363267 2.461016 11 S 2.682996 1.880872 2.681304 3.028586 3.483304 12 O 2.856710 2.683352 1.445298 2.378676 3.852055 13 O 3.891997 2.684728 3.602882 4.271077 4.693227 14 C 3.603005 2.496446 3.778119 4.130500 4.275674 15 H 3.978248 2.770664 4.627609 4.775436 4.446000 16 H 4.499566 3.500199 4.268743 4.822858 5.215829 17 C 4.112600 3.768502 2.503592 3.586708 5.094288 18 H 4.804310 4.264686 3.511313 4.480364 5.721625 19 H 4.752756 4.615793 2.768998 3.954682 5.741858 6 7 8 9 10 6 H 0.000000 7 C 3.868675 0.000000 8 C 3.332220 1.484193 0.000000 9 H 2.500721 3.487301 2.225888 0.000000 10 H 4.321927 2.191558 3.463397 4.851747 0.000000 11 S 3.989896 2.666781 3.039947 3.581607 2.487989 12 O 3.155200 2.929338 2.401585 2.014124 3.675105 13 O 5.286925 2.938535 3.461366 4.424151 3.008486 14 C 5.110367 1.335500 2.501561 4.687192 2.663168 15 H 5.763467 2.132293 3.496476 5.612379 2.480850 16 H 5.740866 2.131011 2.798788 5.011619 3.743608 17 C 4.247368 2.507740 1.333458 2.694321 4.662671 18 H 5.179341 2.810827 2.130176 3.776193 4.989353 19 H 4.408998 3.501003 2.130754 2.502478 5.588337 11 12 13 14 15 11 S 0.000000 12 O 1.701568 0.000000 13 O 1.456217 2.625582 0.000000 14 C 3.661801 4.152283 3.487885 0.000000 15 H 4.005886 4.847069 3.731613 1.080034 0.000000 16 H 4.502182 4.754270 4.171030 1.080711 1.801498 17 C 4.226542 3.404151 4.383068 3.027195 4.106916 18 H 4.877532 4.312594 4.790161 2.823900 3.859518 19 H 4.852684 3.700871 5.080990 4.107377 5.186769 16 17 18 19 16 H 0.000000 17 C 2.818624 0.000000 18 H 2.243732 1.082085 0.000000 19 H 3.856084 1.081036 1.804274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3535740 1.1309774 0.9684987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9484077074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000853 -0.000050 0.000539 Rot= 1.000000 -0.000181 0.000050 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322589637276E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278098 0.000136833 -0.000079517 2 6 -0.000000988 0.000104013 -0.000046835 3 6 -0.000200636 0.000216764 -0.000223904 4 6 0.000218952 0.000207011 -0.000174046 5 1 0.000051918 0.000021122 -0.000019618 6 1 0.000034603 0.000033158 -0.000019526 7 6 0.000053759 0.000255020 0.000019858 8 6 0.000031190 0.000241808 -0.000214557 9 1 -0.000028634 0.000033752 -0.000022358 10 1 0.000004410 0.000002473 -0.000000500 11 16 -0.000564538 0.000105378 0.000407110 12 8 -0.000468530 -0.000194407 0.000147470 13 8 0.000028167 -0.000596099 -0.000742354 14 6 0.000324496 -0.000258616 0.000388266 15 1 0.000054674 -0.000050650 0.000033216 16 1 0.000031709 -0.000031241 0.000048345 17 6 0.000129604 -0.000141784 0.000403042 18 1 0.000002134 -0.000074026 0.000055549 19 1 0.000019611 -0.000010510 0.000040360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742354 RMS 0.000220928 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039986316 at pt 73 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 5.78622 # 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 -0.118702 -1.257856 1.565747 2 6 0 -0.419789 0.166178 1.235649 3 6 0 0.678026 -1.240654 -0.709571 4 6 0 0.460947 -1.980399 0.593829 5 1 0 -0.372915 -1.627629 2.551564 6 1 0 0.751460 -3.017807 0.662133 7 6 0 0.801438 0.845661 0.664248 8 6 0 1.435266 0.052571 -0.418534 9 1 0 1.115675 -1.853311 -1.523007 10 1 0 -0.879707 0.731281 2.065702 11 16 0 -1.601841 0.082967 -0.223521 12 8 0 -0.629086 -0.896827 -1.218790 13 8 0 -1.715161 1.434779 -0.752846 14 6 0 1.223663 2.040071 1.087005 15 1 0 0.736217 2.604310 1.868297 16 1 0 2.079907 2.550633 0.669695 17 6 0 2.535490 0.395039 -1.089508 18 1 0 3.086360 1.307728 -0.903929 19 1 0 2.962947 -0.203529 -1.881723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.410839 2.639745 0.000000 4 C 1.342642 2.407368 1.514330 0.000000 5 H 1.083139 2.225213 3.448076 2.156965 0.000000 6 H 2.161280 3.440713 2.246160 1.079481 2.601300 7 C 2.466605 1.509831 2.501064 2.847369 3.325392 8 C 2.840671 2.488063 1.526613 2.471264 3.861875 9 H 3.379151 3.747822 1.108406 2.219418 4.343842 10 H 2.187635 1.104471 3.743956 3.364071 2.461170 11 S 2.683093 1.879720 2.680674 3.029956 3.483890 12 O 2.853854 2.682919 1.444321 2.376528 3.849060 13 O 3.895489 2.690994 3.589869 4.267601 4.700967 14 C 3.592695 2.496899 3.780022 4.121788 4.259814 15 H 3.967209 2.771476 4.629529 4.766508 4.427904 16 H 4.487914 3.500630 4.271007 4.812176 5.197657 17 C 4.102094 3.767281 2.504000 3.574920 5.080099 18 H 4.791027 4.263098 3.511708 4.466301 5.702923 19 H 4.742701 4.614931 2.769554 3.942794 5.728007 6 7 8 9 10 6 H 0.000000 7 C 3.863792 0.000000 8 C 3.326057 1.484301 0.000000 9 H 2.502707 3.488164 2.225845 0.000000 10 H 4.322774 2.191667 3.462829 4.851856 0.000000 11 S 3.992143 2.673123 3.043514 3.580885 2.486429 12 O 3.153147 2.937430 2.409008 2.012860 3.674430 13 O 5.283172 2.947624 3.456509 4.406622 3.022765 14 C 5.097610 1.335519 2.502315 4.688524 2.663634 15 H 5.750067 2.132330 3.497090 5.613851 2.481616 16 H 5.724714 2.131066 2.800021 5.013224 3.744088 17 C 4.230665 2.507122 1.333410 2.694230 4.661758 18 H 5.158930 2.809547 2.130055 3.776112 4.988055 19 H 4.391132 3.500699 2.130802 2.502573 5.587668 11 12 13 14 15 11 S 0.000000 12 O 1.702002 0.000000 13 O 1.456167 2.614010 0.000000 14 C 3.678479 4.168302 3.519676 0.000000 15 H 4.024846 4.863344 3.774579 1.079994 0.000000 16 H 4.521336 4.773887 4.203724 1.080729 1.801397 17 C 4.238494 3.420552 4.388899 3.027248 4.106930 18 H 4.893079 4.331713 4.805577 2.823081 3.858696 19 H 4.865080 3.717909 5.083612 4.107578 5.186997 16 17 18 19 16 H 0.000000 17 C 2.819386 0.000000 18 H 2.243670 1.082080 0.000000 19 H 3.856799 1.081021 1.804219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577182 1.1251555 0.9671439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8818615179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000899 -0.000046 0.000589 Rot= 1.000000 -0.000182 0.000044 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323428313538E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048822 0.000064981 -0.000012500 2 6 -0.000001130 0.000053648 -0.000031199 3 6 -0.000048914 0.000050336 -0.000032804 4 6 0.000051503 0.000073135 -0.000034247 5 1 0.000011994 0.000014234 -0.000013198 6 1 0.000006568 0.000019042 -0.000004748 7 6 0.000095802 0.000228554 0.000067767 8 6 0.000090216 0.000109136 -0.000089621 9 1 -0.000009815 0.000010404 0.000000133 10 1 -0.000000461 0.000004414 -0.000004248 11 16 -0.000144941 0.000099356 0.000003990 12 8 -0.000065254 -0.000059072 0.000045615 13 8 -0.000086607 -0.000265549 -0.000146897 14 6 0.000103414 -0.000253064 0.000108586 15 1 0.000026141 -0.000043967 -0.000007638 16 1 -0.000000099 -0.000034561 0.000021700 17 6 -0.000052045 -0.000030795 0.000108655 18 1 -0.000023475 -0.000040032 0.000009965 19 1 -0.000001718 -0.000000199 0.000010690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265549 RMS 0.000080578 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104065547 at pt 149 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 = 0.30106 NET REACTION COORDINATE UP TO THIS POINT = 6.08728 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001281 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 -0.169614 -1.276668 1.604977 2 6 0 -0.209541 0.097188 1.488570 3 6 0 0.976361 -1.398629 -0.506241 4 6 0 0.447198 -2.054109 0.590686 5 1 0 -0.709919 -1.784702 2.404534 6 1 0 0.365309 -3.135815 0.613548 7 6 0 0.823865 0.802574 0.698883 8 6 0 1.468980 -0.002779 -0.371919 9 1 0 1.261092 -1.942309 -1.408494 10 1 0 -0.767738 0.702253 2.203895 11 16 0 -1.575690 0.125291 -0.427635 12 8 0 -0.765531 -0.806426 -1.205635 13 8 0 -1.839056 1.512752 -0.615250 14 6 0 1.162059 2.071559 0.972992 15 1 0 0.692990 2.655738 1.751032 16 1 0 1.922546 2.617930 0.435351 17 6 0 2.452987 0.450460 -1.161272 18 1 0 2.867388 1.446352 -1.085770 19 1 0 2.912143 -0.141294 -1.940206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379356 0.000000 3 C 2.405280 2.760996 0.000000 4 C 1.419034 2.421896 1.383082 0.000000 5 H 1.090560 2.151948 3.386030 2.168305 0.000000 6 H 2.173822 3.398297 2.155255 1.085042 2.487821 7 C 2.476136 1.479561 2.514134 2.883439 3.457706 8 C 2.866339 2.507757 1.486309 2.485679 3.953675 9 H 3.401618 3.836051 1.091202 2.161399 4.295219 10 H 2.152344 1.090586 3.847131 3.417023 2.495705 11 S 2.841487 2.353507 2.973461 3.143061 3.524033 12 O 2.911320 2.895580 1.968259 2.500838 3.740781 13 O 3.936661 3.014166 4.051492 4.404966 4.611642 14 C 3.658330 2.458709 3.776879 4.204560 4.519333 15 H 4.028552 2.725734 4.649028 4.856900 4.702417 16 H 4.573079 3.465430 4.232565 4.901911 5.494609 17 C 4.184870 3.772998 2.455324 3.655873 5.264493 18 H 4.886546 4.232606 3.464932 4.573953 5.951391 19 H 4.832662 4.643090 2.717425 4.017490 5.890406 6 7 8 9 10 6 H 0.000000 7 C 3.965912 0.000000 8 C 3.464845 1.487072 0.000000 9 H 2.513073 3.488064 2.208956 0.000000 10 H 4.306247 2.192789 3.483503 4.915203 0.000000 11 S 3.935270 2.735985 3.047871 3.644775 2.812583 12 O 3.164534 2.956729 2.516738 2.332077 3.728406 13 O 5.289455 3.053268 3.646799 4.709310 3.122852 14 C 5.280223 1.341580 2.491157 4.668236 2.667253 15 H 5.911288 2.135032 3.489526 5.607797 2.480910 16 H 5.963416 2.138240 2.779482 4.963172 3.746358 17 C 4.513286 2.497639 1.340437 2.684600 4.664849 18 H 5.490385 2.788445 2.136611 3.763956 4.958802 19 H 4.687769 3.495223 2.135750 2.500469 5.605949 11 12 13 14 15 11 S 0.000000 12 O 1.459362 0.000000 13 O 1.424643 2.622898 0.000000 14 C 3.639366 4.092043 3.441143 0.000000 15 H 4.036912 4.780768 3.649241 1.080109 0.000000 16 H 4.381284 4.652398 4.058919 1.079778 1.801181 17 C 4.107821 3.455515 4.455135 2.974818 4.054917 18 H 4.681803 4.276385 4.730370 2.745456 3.773336 19 H 4.743372 3.808842 5.202429 4.055396 5.135490 16 17 18 19 16 H 0.000000 17 C 2.743812 0.000000 18 H 2.139890 1.081310 0.000000 19 H 3.773048 1.080618 1.803520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932732 1.0958110 0.9332523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2198709171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= -0.009997 -0.000693 -0.005711 Rot= 1.000000 0.000136 -0.000190 0.000392 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917664940550E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119714 -0.000051295 0.000393532 2 6 0.002220697 0.000029493 0.002513274 3 6 0.004095748 -0.001288975 0.001785191 4 6 0.000356498 -0.000390711 0.000034761 5 1 -0.000108640 -0.000004243 -0.000158481 6 1 -0.000175442 0.000068883 -0.000054628 7 6 0.000184372 -0.000201271 0.000164604 8 6 0.000412674 -0.000423277 0.000261709 9 1 0.000371918 -0.000109470 0.000153080 10 1 0.000139729 0.000001563 0.000141299 11 16 -0.002293465 0.001001405 -0.002723968 12 8 -0.004006582 0.000944280 -0.002273031 13 8 -0.000598884 0.000220337 0.000126916 14 6 -0.000128720 -0.000057527 -0.000194548 15 1 0.000014945 -0.000008738 0.000004796 16 1 -0.000055403 0.000014873 -0.000063800 17 6 -0.000226485 0.000201383 -0.000058109 18 1 -0.000115018 0.000046901 -0.000090199 19 1 0.000031770 0.000006388 0.000037601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095748 RMS 0.001112428 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007015 at pt 17 Maximum DWI gradient std dev = 0.039587559 at pt 21 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.30503 # 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 -0.170618 -1.274379 1.607607 2 6 0 -0.196256 0.094952 1.503626 3 6 0 0.999945 -1.407684 -0.493634 4 6 0 0.450433 -2.055562 0.588552 5 1 0 -0.720334 -1.787551 2.397253 6 1 0 0.352476 -3.136333 0.610193 7 6 0 0.825365 0.801245 0.699873 8 6 0 1.471253 -0.005053 -0.369956 9 1 0 1.282923 -1.948185 -1.397911 10 1 0 -0.758770 0.702651 2.213415 11 16 0 -1.580362 0.126816 -0.434242 12 8 0 -0.784209 -0.801088 -1.214877 13 8 0 -1.841835 1.514050 -0.614705 14 6 0 1.161401 2.071485 0.971697 15 1 0 0.693850 2.655420 1.750932 16 1 0 1.918710 2.619180 0.430620 17 6 0 2.451908 0.451920 -1.161914 18 1 0 2.859645 1.450723 -1.091967 19 1 0 2.914291 -0.140588 -1.938363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373512 0.000000 3 C 2.408984 2.770895 0.000000 4 C 1.426332 2.424928 1.375803 0.000000 5 H 1.090447 2.148731 3.385393 2.171157 0.000000 6 H 2.176082 3.397135 2.150785 1.085417 2.482683 7 C 2.474708 1.479385 2.516804 2.883455 3.460079 8 C 2.866650 2.510159 1.484857 2.483021 3.954465 9 H 3.405868 3.844645 1.090841 2.156526 4.294428 10 H 2.149784 1.090651 3.856774 3.422001 2.497275 11 S 2.849539 2.381616 3.002699 3.151668 3.524459 12 O 2.926929 2.922128 2.017760 2.520000 3.744952 13 O 3.937889 3.034649 4.077609 4.409585 4.607626 14 C 3.656974 2.456189 3.778607 4.205328 4.523858 15 H 4.026309 2.722030 4.651944 4.858366 4.707190 16 H 4.572788 3.463546 4.232494 4.902447 5.500134 17 C 4.186645 3.774295 2.452126 3.654791 5.267449 18 H 4.888392 4.232464 3.462221 4.574109 5.956284 19 H 4.834878 4.645242 2.712470 4.015348 5.892414 6 7 8 9 10 6 H 0.000000 7 C 3.966886 0.000000 8 C 3.466593 1.487220 0.000000 9 H 2.511953 3.488470 2.206336 0.000000 10 H 4.306156 2.193174 3.485348 4.923120 0.000000 11 S 3.933808 2.743828 3.055139 3.665063 2.831375 12 O 3.174319 2.970600 2.536665 2.371153 3.743669 13 O 5.285965 3.057803 3.652961 4.729121 3.135229 14 C 5.282651 1.341759 2.491596 4.667714 2.665075 15 H 5.912886 2.135412 3.490077 5.608511 2.477358 16 H 5.967517 2.138407 2.779881 4.960702 3.744374 17 C 4.519241 2.496782 1.340786 2.680061 4.665208 18 H 5.497665 2.787617 2.137339 3.759286 4.957629 19 H 4.693881 3.494417 2.135563 2.494164 5.607111 11 12 13 14 15 11 S 0.000000 12 O 1.450605 0.000000 13 O 1.423148 2.615079 0.000000 14 C 3.643578 4.100997 3.441922 0.000000 15 H 4.042383 4.788332 3.650844 1.080181 0.000000 16 H 4.382164 4.659577 4.056564 1.079931 1.801338 17 C 4.110280 3.470633 4.456880 2.973331 4.053498 18 H 4.679636 4.285258 4.726066 2.743736 3.771476 19 H 4.747187 3.826042 5.206786 4.053929 5.134093 16 17 18 19 16 H 0.000000 17 C 2.741802 0.000000 18 H 2.137503 1.081087 0.000000 19 H 3.770886 1.080619 1.803232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2902162 1.0893507 0.9296011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8246245088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= -0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 0.000028 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827820232269E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167548 0.000109603 0.000587392 2 6 0.003546979 -0.000274535 0.003935740 3 6 0.006251673 -0.002115573 0.003075978 4 6 0.000615502 -0.000482707 -0.000070288 5 1 -0.000193685 -0.000033136 -0.000194410 6 1 -0.000263949 0.000049985 -0.000076204 7 6 0.000456981 -0.000385533 0.000372690 8 6 0.000790230 -0.000662893 0.000567505 9 1 0.000584839 -0.000175452 0.000251572 10 1 0.000244774 0.000004422 0.000249739 11 16 -0.003624472 0.001430694 -0.004569218 12 8 -0.006450333 0.001535895 -0.003600435 13 8 -0.001039351 0.000501333 0.000229884 14 6 -0.000188579 -0.000033953 -0.000380555 15 1 0.000022266 -0.000009652 -0.000003252 16 1 -0.000101299 0.000028603 -0.000113509 17 6 -0.000338569 0.000404423 -0.000159892 18 1 -0.000196994 0.000087583 -0.000152010 19 1 0.000051534 0.000020892 0.000049271 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450333 RMS 0.001775683 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005550 at pt 14 Maximum DWI gradient std dev = 0.025519862 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.61004 # 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 -0.171480 -1.272853 1.610118 2 6 0 -0.182813 0.092841 1.518408 3 6 0 1.022945 -1.416142 -0.481229 4 6 0 0.453284 -2.057117 0.587223 5 1 0 -0.729990 -1.790168 2.390695 6 1 0 0.340913 -3.136881 0.607174 7 6 0 0.827496 0.799660 0.701419 8 6 0 1.474318 -0.007504 -0.367441 9 1 0 1.307753 -1.955038 -1.385632 10 1 0 -0.747647 0.702653 2.224624 11 16 0 -1.585446 0.128640 -0.440921 12 8 0 -0.802600 -0.796607 -1.224939 13 8 0 -1.844921 1.515777 -0.614023 14 6 0 1.160720 2.071491 0.970135 15 1 0 0.694704 2.655220 1.750531 16 1 0 1.914164 2.620762 0.425031 17 6 0 2.450748 0.453628 -1.162713 18 1 0 2.850888 1.455704 -1.098928 19 1 0 2.916594 -0.139497 -1.936620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368817 0.000000 3 C 2.412657 2.780185 0.000000 4 C 1.432380 2.427765 1.370019 0.000000 5 H 1.090343 2.146162 3.385354 2.173455 0.000000 6 H 2.177853 3.396430 2.147261 1.085778 2.478188 7 C 2.473660 1.479117 2.519253 2.883444 3.462170 8 C 2.867141 2.512484 1.483559 2.480889 3.955272 9 H 3.409989 3.853446 1.090628 2.152370 4.294208 10 H 2.147606 1.090710 3.865996 3.426317 2.498409 11 S 2.858364 2.409903 3.031779 3.160860 3.525859 12 O 2.943241 2.949780 2.066287 2.539697 3.750366 13 O 3.940008 3.055259 4.103466 4.414783 4.604419 14 C 3.656360 2.453719 3.780083 4.206245 4.528265 15 H 4.024891 2.718401 4.654512 4.859804 4.711798 16 H 4.573247 3.461672 4.232278 4.903370 5.505605 17 C 4.188724 3.775476 2.449302 3.654584 5.270523 18 H 4.890671 4.232161 3.459831 4.575099 5.961194 19 H 4.837360 4.647313 2.708116 4.014343 5.894739 6 7 8 9 10 6 H 0.000000 7 C 3.967618 0.000000 8 C 3.468066 1.487399 0.000000 9 H 2.510539 3.489239 2.203939 0.000000 10 H 4.306173 2.193317 3.487155 4.931728 0.000000 11 S 3.933572 2.752726 3.063673 3.688468 2.852460 12 O 3.184516 2.985990 2.557799 2.412753 3.761686 13 O 5.283598 3.063499 3.660400 4.751978 3.150095 14 C 5.284975 1.341939 2.491922 4.667355 2.662578 15 H 5.914463 2.135738 3.490517 5.609442 2.473390 16 H 5.971495 2.138610 2.780155 4.958244 3.742047 17 C 4.525003 2.495931 1.341087 2.675407 4.665382 18 H 5.504779 2.786711 2.137989 3.754548 4.956061 19 H 4.699929 3.493651 2.135393 2.487599 5.608193 11 12 13 14 15 11 S 0.000000 12 O 1.443473 0.000000 13 O 1.421773 2.608978 0.000000 14 C 3.647900 4.110834 3.442710 0.000000 15 H 4.047858 4.796921 3.652280 1.080245 0.000000 16 H 4.382673 4.667078 4.053560 1.080054 1.801450 17 C 4.113084 3.485861 4.458922 2.971648 4.051875 18 H 4.677086 4.293805 4.721161 2.741694 3.769269 19 H 4.751566 3.843265 5.211643 4.052257 5.132478 16 17 18 19 16 H 0.000000 17 C 2.739584 0.000000 18 H 2.134775 1.080896 0.000000 19 H 3.768460 1.080621 1.802973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2868785 1.0825915 0.9256618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4027743436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707707993467E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178622 0.000042843 0.000679994 2 6 0.004267238 -0.000441423 0.004576359 3 6 0.007170647 -0.002405533 0.003709606 4 6 0.000675431 -0.000561121 0.000028156 5 1 -0.000219830 -0.000042621 -0.000192751 6 1 -0.000276420 0.000037154 -0.000078389 7 6 0.000787841 -0.000549132 0.000632665 8 6 0.001190157 -0.000826637 0.000880475 9 1 0.000750932 -0.000220732 0.000349412 10 1 0.000344244 -0.000004780 0.000337141 11 16 -0.004613323 0.001851063 -0.005564326 12 8 -0.007565102 0.001531431 -0.004558602 13 8 -0.001374066 0.000812833 0.000333679 14 6 -0.000223729 0.000001117 -0.000551275 15 1 0.000024763 -0.000006178 -0.000015537 16 1 -0.000141222 0.000042907 -0.000159134 17 6 -0.000420584 0.000579549 -0.000258267 18 1 -0.000261926 0.000121134 -0.000200049 19 1 0.000063571 0.000038125 0.000050842 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565102 RMS 0.002122220 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014404588 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.91508 # 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 -0.172219 -1.272053 1.612520 2 6 0 -0.169237 0.090730 1.532793 3 6 0 1.045123 -1.423966 -0.468969 4 6 0 0.455765 -2.058773 0.586661 5 1 0 -0.738799 -1.792536 2.384993 6 1 0 0.330870 -3.137517 0.604596 7 6 0 0.830411 0.797781 0.703622 8 6 0 1.478263 -0.010127 -0.364285 9 1 0 1.335349 -1.962742 -1.371586 10 1 0 -0.734342 0.702192 2.237431 11 16 0 -1.590946 0.130741 -0.447723 12 8 0 -0.820613 -0.792977 -1.235740 13 8 0 -1.848337 1.517967 -0.613173 14 6 0 1.160017 2.071603 0.968257 15 1 0 0.695465 2.655235 1.749673 16 1 0 1.908860 2.622694 0.418474 17 6 0 2.449471 0.455621 -1.163706 18 1 0 2.841061 1.461314 -1.106646 19 1 0 2.918910 -0.137887 -1.935147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365117 0.000000 3 C 2.416112 2.788553 0.000000 4 C 1.437246 2.430258 1.365532 0.000000 5 H 1.090244 2.144141 3.385753 2.175284 0.000000 6 H 2.179212 3.396062 2.144519 1.086099 2.474465 7 C 2.472969 1.478764 2.521355 2.883391 3.463983 8 C 2.867804 2.514623 1.482400 2.479264 3.956119 9 H 3.413897 3.862116 1.090517 2.148865 4.294525 10 H 2.145726 1.090754 3.874487 3.429916 2.499093 11 S 2.867964 2.438299 3.060462 3.170638 3.528375 12 O 2.960154 2.978255 2.113542 2.559790 3.757062 13 O 3.943005 3.075963 4.128907 4.420582 4.602119 14 C 3.656496 2.451422 3.781246 4.207326 4.532573 15 H 4.024335 2.715037 4.656663 4.861267 4.716292 16 H 4.574460 3.459918 4.231908 4.904681 5.511039 17 C 4.191127 3.776491 2.446978 3.655247 5.273760 18 H 4.893364 4.231670 3.457870 4.576892 5.966111 19 H 4.840180 4.649250 2.704580 4.014524 5.897483 6 7 8 9 10 6 H 0.000000 7 C 3.968114 0.000000 8 C 3.469267 1.487566 0.000000 9 H 2.508859 3.490263 2.201769 0.000000 10 H 4.306297 2.193208 3.488831 4.940698 0.000000 11 S 3.934751 2.762880 3.073572 3.714754 2.875826 12 O 3.195250 3.002918 2.580139 2.456619 3.782312 13 O 5.282560 3.070555 3.669234 4.777696 3.167398 14 C 5.287218 1.342123 2.492097 4.667070 2.659828 15 H 5.916089 2.136017 3.490808 5.610474 2.469136 16 H 5.975343 2.138847 2.780264 4.955749 3.739445 17 C 4.530564 2.495064 1.341358 2.670761 4.665318 18 H 5.511684 2.785688 2.138564 3.749869 4.954051 19 H 4.705957 3.492908 2.135274 2.481000 5.609134 11 12 13 14 15 11 S 0.000000 12 O 1.437928 0.000000 13 O 1.420570 2.604662 0.000000 14 C 3.652361 4.121446 3.443490 0.000000 15 H 4.053307 4.806386 3.653402 1.080299 0.000000 16 H 4.382780 4.674746 4.049845 1.080152 1.801521 17 C 4.116206 3.501091 4.461258 2.969740 4.050014 18 H 4.674109 4.301901 4.715631 2.739268 3.766642 19 H 4.756405 3.860356 5.216906 4.050347 5.130608 16 17 18 19 16 H 0.000000 17 C 2.737107 0.000000 18 H 2.131617 1.080748 0.000000 19 H 3.765706 1.080623 1.802753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2832903 1.0755733 0.9214458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9570450090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573561094876E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164768 -0.000072648 0.000701304 2 6 0.004550928 -0.000571632 0.004708841 3 6 0.007280103 -0.002402698 0.003958072 4 6 0.000654079 -0.000593418 0.000162938 5 1 -0.000215726 -0.000043718 -0.000171550 6 1 -0.000251278 0.000023656 -0.000069983 7 6 0.001109415 -0.000672876 0.000885725 8 6 0.001542317 -0.000915399 0.001148396 9 1 0.000847670 -0.000243341 0.000425810 10 1 0.000418608 -0.000018549 0.000395120 11 16 -0.005169450 0.002122561 -0.006062977 12 8 -0.007890577 0.001330139 -0.005062796 13 8 -0.001598693 0.001057357 0.000428082 14 6 -0.000241798 0.000039405 -0.000692451 15 1 0.000021701 0.000001248 -0.000031748 16 1 -0.000170647 0.000052437 -0.000193493 17 6 -0.000480247 0.000710971 -0.000342362 18 1 -0.000306072 0.000139949 -0.000229350 19 1 0.000064436 0.000056556 0.000042421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007890577 RMS 0.002257805 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009819026 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.22014 # 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 -0.172840 -1.271847 1.614823 2 6 0 -0.155605 0.088519 1.546713 3 6 0 1.066373 -1.431193 -0.456801 4 6 0 0.457955 -2.060499 0.586730 5 1 0 -0.746796 -1.794683 2.380099 6 1 0 0.322308 -3.138264 0.602463 7 6 0 0.834128 0.795627 0.706483 8 6 0 1.483055 -0.012890 -0.360498 9 1 0 1.364986 -1.971037 -1.355989 10 1 0 -0.719187 0.701257 2.251516 11 16 0 -1.596763 0.133063 -0.454696 12 8 0 -0.838285 -0.790040 -1.247047 13 8 0 -1.852061 1.520539 -0.612143 14 6 0 1.159286 2.071821 0.966068 15 1 0 0.696019 2.655542 1.748240 16 1 0 1.902902 2.624885 0.411039 17 6 0 2.448064 0.457867 -1.164895 18 1 0 2.830334 1.467394 -1.114937 19 1 0 2.921030 -0.135715 -1.934118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362179 0.000000 3 C 2.419228 2.795858 0.000000 4 C 1.441128 2.432345 1.362041 0.000000 5 H 1.090152 2.142542 3.386401 2.176754 0.000000 6 H 2.180266 3.395900 2.142374 1.086382 2.471475 7 C 2.472552 1.478364 2.523072 2.883280 3.465547 8 C 2.868598 2.516534 1.481379 2.478059 3.957006 9 H 3.417529 3.870355 1.090478 2.145895 4.295240 10 H 2.144064 1.090789 3.882081 3.432852 2.499402 11 S 2.878234 2.466689 3.088558 3.180904 3.531955 12 O 2.977458 3.007160 2.159464 2.580125 3.764820 13 O 3.946717 3.096660 4.153806 4.426884 4.600632 14 C 3.657261 2.449403 3.782102 4.208543 4.536792 15 H 4.024562 2.712100 4.658409 4.862801 4.720748 16 H 4.576277 3.458375 4.231394 4.906277 5.516400 17 C 4.193791 3.777344 2.445203 3.656623 5.277130 18 H 4.896333 4.231017 3.456372 4.579288 5.970953 19 H 4.843326 4.651037 2.701940 4.015745 5.900644 6 7 8 9 10 6 H 0.000000 7 C 3.968410 0.000000 8 C 3.470244 1.487701 0.000000 9 H 2.507017 3.491423 2.199838 0.000000 10 H 4.306508 2.192902 3.490343 4.949650 0.000000 11 S 3.937257 2.774267 3.084713 3.743197 2.901132 12 O 3.206528 3.021189 2.603565 2.502204 3.805009 13 O 5.282764 3.078942 3.679365 4.805601 3.186718 14 C 5.289398 1.342305 2.492112 4.666794 2.656969 15 H 5.917826 2.136262 3.490950 5.611506 2.464818 16 H 5.979031 2.139100 2.780179 4.953205 3.736716 17 C 4.535919 2.494179 1.341607 2.666299 4.665039 18 H 5.518310 2.784543 2.139060 3.745419 4.951674 19 H 4.711996 3.492182 2.135214 2.474654 5.609923 11 12 13 14 15 11 S 0.000000 12 O 1.433607 0.000000 13 O 1.419527 2.601849 0.000000 14 C 3.656933 4.132604 3.444252 0.000000 15 H 4.058655 4.816417 3.654087 1.080343 0.000000 16 H 4.382502 4.682421 4.045520 1.080232 1.801558 17 C 4.119528 3.516264 4.463842 2.967625 4.047937 18 H 4.670711 4.309550 4.709613 2.736478 3.763612 19 H 4.761447 3.877197 5.222374 4.048214 5.128504 16 17 18 19 16 H 0.000000 17 C 2.734362 0.000000 18 H 2.128032 1.080634 0.000000 19 H 3.762613 1.080620 1.802565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795440 1.0683754 0.9170077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4950175842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435649025462E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136423 -0.000183905 0.000683700 2 6 0.004556569 -0.000669452 0.004552725 3 6 0.006955294 -0.002254599 0.003973138 4 6 0.000605974 -0.000595831 0.000286637 5 1 -0.000197701 -0.000040841 -0.000144881 6 1 -0.000212052 0.000012002 -0.000057621 7 6 0.001382002 -0.000752920 0.001099794 8 6 0.001813432 -0.000947349 0.001351176 9 1 0.000881879 -0.000245875 0.000477044 10 1 0.000463761 -0.000033204 0.000423117 11 16 -0.005386913 0.002264174 -0.006252184 12 8 -0.007770972 0.001088090 -0.005219165 13 8 -0.001730338 0.001210530 0.000507091 14 6 -0.000250649 0.000072466 -0.000795638 15 1 0.000013911 0.000010740 -0.000049600 16 1 -0.000188571 0.000056334 -0.000214944 17 6 -0.000524953 0.000790756 -0.000405870 18 1 -0.000329823 0.000145970 -0.000241444 19 1 0.000055574 0.000072913 0.000026924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007770972 RMS 0.002265654 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= -0.0004316130 Current lowest Hessian eigenvalue = 0.0000522415 Pt 25 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486991 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52522 # 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 -0.173341 -1.272112 1.617044 2 6 0 -0.141982 0.086155 1.560143 3 6 0 1.086697 -1.437884 -0.444688 4 6 0 0.459947 -2.062279 0.587311 5 1 0 -0.754069 -1.796638 2.375908 6 1 0 0.315088 -3.139127 0.600738 7 6 0 0.838621 0.793231 0.709975 8 6 0 1.488628 -0.015760 -0.356122 9 1 0 1.395912 -1.979661 -1.339128 10 1 0 -0.702597 0.699865 2.266513 11 16 0 -1.602812 0.135561 -0.461867 12 8 0 -0.855665 -0.787640 -1.258677 13 8 0 -1.856066 1.523402 -0.610932 14 6 0 1.158520 2.072136 0.963595 15 1 0 0.696252 2.656196 1.746153 16 1 0 1.896428 2.627234 0.402879 17 6 0 2.446514 0.460308 -1.166271 18 1 0 2.818919 1.473760 -1.123601 19 1 0 2.922750 -0.132995 -1.933675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359821 0.000000 3 C 2.421965 2.802087 0.000000 4 C 1.444219 2.434028 1.359303 0.000000 5 H 1.090067 2.141269 3.387164 2.177953 0.000000 6 H 2.181097 3.395852 2.140683 1.086630 2.469129 7 C 2.472344 1.477946 2.524413 2.883119 3.466903 8 C 2.869485 2.518203 1.480482 2.477193 3.957929 9 H 3.420838 3.877949 1.090486 2.143367 4.296208 10 H 2.142572 1.090819 3.888721 3.435210 2.499429 11 S 2.889083 2.494993 3.116005 3.191591 3.536485 12 O 2.995004 3.036216 2.204125 2.600618 3.773408 13 O 3.950993 3.117263 4.178123 4.433601 4.599814 14 C 3.658531 2.447713 3.782679 4.209868 4.540930 15 H 4.025477 2.709676 4.659798 4.864438 4.725225 16 H 4.578541 3.457088 4.230746 4.908057 5.521650 17 C 4.196637 3.778046 2.443955 3.658543 5.280584 18 H 4.899446 4.230232 3.455313 4.582089 5.975643 19 H 4.846749 4.652674 2.700169 4.017823 5.904169 6 7 8 9 10 6 H 0.000000 7 C 3.968558 0.000000 8 C 3.471051 1.487796 0.000000 9 H 2.505119 3.492610 2.198136 0.000000 10 H 4.306779 2.192460 3.491675 4.958250 0.000000 11 S 3.940945 2.786815 3.096947 3.773076 2.927948 12 O 3.218319 3.040616 2.627948 2.548919 3.829238 13 O 5.284054 3.088573 3.690654 4.834986 3.207553 14 C 5.291532 1.342482 2.491975 4.666471 2.654144 15 H 5.919715 2.136486 3.490955 5.612455 2.460646 16 H 5.982533 2.139353 2.779892 4.950615 3.734007 17 C 4.541060 2.493282 1.341838 2.662160 4.664578 18 H 5.524603 2.783290 2.139479 3.741326 4.949026 19 H 4.718049 3.491471 2.135211 2.468785 5.610559 11 12 13 14 15 11 S 0.000000 12 O 1.430187 0.000000 13 O 1.418613 2.600248 0.000000 14 C 3.661588 4.144123 3.444993 0.000000 15 H 4.063822 4.826744 3.654231 1.080377 0.000000 16 H 4.381883 4.690005 4.040726 1.080298 1.801568 17 C 4.122946 3.531331 4.466628 2.965341 4.045683 18 H 4.666945 4.316797 4.703273 2.733380 3.760234 19 H 4.766451 3.893662 5.227847 4.045897 5.126208 16 17 18 19 16 H 0.000000 17 C 2.731371 0.000000 18 H 2.124060 1.080551 0.000000 19 H 3.759212 1.080610 1.802404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2757180 1.0610594 0.9123958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0229760193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300017711055E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098553 -0.000266677 0.000647638 2 6 0.004396194 -0.000736105 0.004253143 3 6 0.006437563 -0.002051126 0.003855525 4 6 0.000562546 -0.000579485 0.000380509 5 1 -0.000175374 -0.000036395 -0.000119859 6 1 -0.000171693 0.000003034 -0.000045212 7 6 0.001586192 -0.000791149 0.001259555 8 6 0.001995095 -0.000939025 0.001484708 9 1 0.000868694 -0.000234262 0.000503840 10 1 0.000482042 -0.000046247 0.000426452 11 16 -0.005368849 0.002307454 -0.006243390 12 8 -0.007423674 0.000873662 -0.005142804 13 8 -0.001788775 0.001279566 0.000566627 14 6 -0.000254621 0.000095397 -0.000857495 15 1 0.000003112 0.000020216 -0.000066636 16 1 -0.000196030 0.000055246 -0.000224114 17 6 -0.000557612 0.000819084 -0.000446626 18 1 -0.000336334 0.000141976 -0.000239995 19 1 0.000040076 0.000084836 0.000008135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007423674 RMS 0.002200551 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005973374 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.83032 # 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 -0.173707 -1.272738 1.619200 2 6 0 -0.128423 0.083627 1.573090 3 6 0 1.106174 -1.444112 -0.432607 4 6 0 0.461840 -2.064097 0.588307 5 1 0 -0.760722 -1.798431 2.372283 6 1 0 0.309034 -3.140093 0.599371 7 6 0 0.843829 0.790637 0.714044 8 6 0 1.494890 -0.018709 -0.351216 9 1 0 1.427468 -1.988391 -1.321297 10 1 0 -0.684991 0.698055 2.282072 11 16 0 -1.609031 0.138203 -0.469244 12 8 0 -0.872815 -0.785638 -1.270500 13 8 0 -1.860319 1.526476 -0.609549 14 6 0 1.157713 2.072533 0.960888 15 1 0 0.696074 2.657206 1.743394 16 1 0 1.889587 2.629641 0.394178 17 6 0 2.444815 0.462871 -1.167810 18 1 0 2.807037 1.480223 -1.132453 19 1 0 2.923908 -0.129803 -1.933898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357904 0.000000 3 C 2.424330 2.807318 0.000000 4 C 1.446689 2.435350 1.357134 0.000000 5 H 1.089988 2.140247 3.387957 2.178946 0.000000 6 H 2.181766 3.395860 2.139337 1.086848 2.467317 7 C 2.472288 1.477530 2.525419 2.882922 3.468085 8 C 2.870426 2.519637 1.479695 2.476592 3.958869 9 H 3.423805 3.884782 1.090523 2.141204 4.297301 10 H 2.141223 1.090846 3.894436 3.437084 2.499263 11 S 2.900432 2.523154 3.142833 3.202662 3.541815 12 O 3.012704 3.065248 2.247676 2.621245 3.782616 13 O 3.955703 3.137705 4.201879 4.440664 4.599505 14 C 3.660177 2.446361 3.783025 4.211267 4.544975 15 H 4.026960 2.707786 4.660898 4.866189 4.729742 16 H 4.581094 3.456065 4.229985 4.909922 5.526740 17 C 4.199574 3.778612 2.443167 3.660834 5.284053 18 H 4.902574 4.229346 3.454628 4.585103 5.980105 19 H 4.850364 4.654164 2.699156 4.020547 5.907963 6 7 8 9 10 6 H 0.000000 7 C 3.968601 0.000000 8 C 3.471730 1.487852 0.000000 9 H 2.503253 3.493744 2.196645 0.000000 10 H 4.307081 2.191933 3.492827 4.966260 0.000000 11 S 3.945648 2.800422 3.110126 3.803777 2.955846 12 O 3.230580 3.061033 2.653166 2.596246 3.854529 13 O 5.286251 3.099318 3.702940 4.865226 3.229419 14 C 5.293621 1.342651 2.491706 4.666073 2.651466 15 H 5.921762 2.136696 3.490848 5.613273 2.456784 16 H 5.985823 2.139593 2.779417 4.947993 3.731436 17 C 4.545969 2.492381 1.342051 2.658428 4.663977 18 H 5.530511 2.781954 2.139827 3.737667 4.946213 19 H 4.724073 3.490780 2.135256 2.463527 5.611052 11 12 13 14 15 11 S 0.000000 12 O 1.427413 0.000000 13 O 1.417792 2.599595 0.000000 14 C 3.666304 4.155872 3.445717 0.000000 15 H 4.068741 4.837163 3.653770 1.080402 0.000000 16 H 4.380992 4.697462 4.035621 1.080356 1.801559 17 C 4.126387 3.546263 4.469574 2.962937 4.043304 18 H 4.662888 4.323712 4.696784 2.730051 3.756588 19 H 4.771224 3.909645 5.233163 4.043453 5.123782 16 17 18 19 16 H 0.000000 17 C 2.728183 0.000000 18 H 2.119783 1.080491 0.000000 19 H 3.755568 1.080594 1.802264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718764 1.0536660 0.9076491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5456274270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170037797938E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053014 -0.000316747 0.000603987 2 6 0.004143397 -0.000772187 0.003895513 3 6 0.005863032 -0.001838556 0.003665774 4 6 0.000536794 -0.000551417 0.000444476 5 1 -0.000153016 -0.000031450 -0.000099133 6 1 -0.000135425 -0.000003121 -0.000034299 7 6 0.001717801 -0.000793852 0.001362082 8 6 0.002094018 -0.000904086 0.001555126 9 1 0.000824786 -0.000214696 0.000509961 10 1 0.000479125 -0.000056429 0.000412410 11 16 -0.005204542 0.002283480 -0.006101525 12 8 -0.006974542 0.000705092 -0.004931405 13 8 -0.001792615 0.001284969 0.000605125 14 6 -0.000255323 0.000106265 -0.000879224 15 1 -0.000008738 0.000027993 -0.000080669 16 1 -0.000195098 0.000050655 -0.000222987 17 6 -0.000578335 0.000801801 -0.000465443 18 1 -0.000329880 0.000131132 -0.000229416 19 1 0.000021576 0.000091155 -0.000010353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006974542 RMS 0.002096111 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005108386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.13543 # 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 -0.173911 -1.273629 1.621305 2 6 0 -0.114971 0.080947 1.585577 3 6 0 1.124916 -1.449951 -0.420548 4 6 0 0.463733 -2.065941 0.589648 5 1 0 -0.766844 -1.800080 2.369096 6 1 0 0.303990 -3.141143 0.598317 7 6 0 0.849667 0.787896 0.718623 8 6 0 1.501745 -0.021711 -0.345849 9 1 0 1.459150 -1.997064 -1.302765 10 1 0 -0.666740 0.695875 2.297905 11 16 0 -1.615379 0.140963 -0.476816 12 8 0 -0.889801 -0.783919 -1.282447 13 8 0 -1.864790 1.529695 -0.608008 14 6 0 1.156861 2.072987 0.958009 15 1 0 0.695430 2.658543 1.740001 16 1 0 1.882515 2.632024 0.385135 17 6 0 2.442973 0.465469 -1.169485 18 1 0 2.794886 1.486614 -1.141353 19 1 0 2.924407 -0.126266 -1.934801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356329 0.000000 3 C 2.426356 2.811673 0.000000 4 C 1.448676 2.436370 1.355397 0.000000 5 H 1.089914 2.139417 3.388725 2.179779 0.000000 6 H 2.182315 3.395891 2.138256 1.087039 2.465926 7 C 2.472334 1.477130 2.526149 2.882701 3.469120 8 C 2.871379 2.520856 1.479003 2.476187 3.959800 9 H 3.426431 3.890823 1.090574 2.139351 4.298419 10 H 2.140003 1.090870 3.899306 3.438566 2.498976 11 S 2.912218 2.551135 3.169131 3.214106 3.547799 12 O 3.030526 3.094175 2.290317 2.642039 3.792290 13 O 3.960749 3.157934 4.225135 4.448032 4.599569 14 C 3.662070 2.445326 3.783190 4.212699 4.548896 15 H 4.028873 2.706399 4.661775 4.868033 4.734272 16 H 4.583790 3.455286 4.229137 4.911786 5.531613 17 C 4.202505 3.779061 2.442747 3.663328 5.287456 18 H 4.905606 4.228393 3.454239 4.588167 5.984273 19 H 4.854060 4.655514 2.698753 4.023692 5.911896 6 7 8 9 10 6 H 0.000000 7 C 3.968575 0.000000 8 C 3.472309 1.487874 0.000000 9 H 2.501484 3.494779 2.195342 0.000000 10 H 4.307392 2.191368 3.493808 4.973545 0.000000 11 S 3.951216 2.814969 3.124113 3.834851 2.984447 12 O 3.243288 3.082310 2.679118 2.643805 3.880524 13 O 5.289192 3.111027 3.716066 4.895845 3.251909 14 C 5.295651 1.342808 2.491334 4.665597 2.649015 15 H 5.923937 2.136896 3.490655 5.613944 2.453331 16 H 5.988877 2.139812 2.778782 4.945372 3.729083 17 C 4.550607 2.491492 1.342248 2.655135 4.663282 18 H 5.535987 2.780574 2.140112 3.734469 4.943341 19 H 4.729985 3.490114 2.135338 2.458929 5.611422 11 12 13 14 15 11 S 0.000000 12 O 1.425101 0.000000 13 O 1.417037 2.599669 0.000000 14 C 3.671070 4.167779 3.446440 0.000000 15 H 4.073368 4.847546 3.652693 1.080419 0.000000 16 H 4.379909 4.704810 4.030354 1.080407 1.801536 17 C 4.129809 3.561056 4.472656 2.960477 4.040865 18 H 4.658629 4.330375 4.690297 2.726587 3.752776 19 H 4.775646 3.925081 5.238224 4.040950 5.121295 16 17 18 19 16 H 0.000000 17 C 2.724870 0.000000 18 H 2.115314 1.080449 0.000000 19 H 3.751774 1.080573 1.802142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680691 1.0462173 0.9027960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0661096092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474572901510E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000865 -0.000338247 0.000558645 2 6 0.003844197 -0.000780779 0.003525655 3 6 0.005299113 -0.001637470 0.003439656 4 6 0.000531682 -0.000515942 0.000484954 5 1 -0.000131989 -0.000026508 -0.000082808 6 1 -0.000104254 -0.000006888 -0.000024973 7 6 0.001782276 -0.000769089 0.001411534 8 6 0.002123448 -0.000852689 0.001572714 9 1 0.000764057 -0.000191887 0.000500448 10 1 0.000461239 -0.000063421 0.000387595 11 16 -0.004959590 0.002215403 -0.005868371 12 8 -0.006494032 0.000580945 -0.004654383 13 8 -0.001757257 0.001247980 0.000623044 14 6 -0.000252628 0.000105334 -0.000865046 15 1 -0.000019911 0.000033040 -0.000090392 16 1 -0.000188097 0.000044099 -0.000213956 17 6 -0.000586007 0.000748126 -0.000464773 18 1 -0.000314634 0.000116191 -0.000213631 19 1 0.000003252 0.000091801 -0.000025911 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494032 RMS 0.001972257 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004734696 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.44055 # 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 -0.173914 -1.274705 1.623373 2 6 0 -0.101665 0.078143 1.597629 3 6 0 1.143043 -1.455465 -0.408509 4 6 0 0.465728 -2.067795 0.591287 5 1 0 -0.772483 -1.801600 2.366242 6 1 0 0.299850 -3.142254 0.597555 7 6 0 0.856040 0.785055 0.723630 8 6 0 1.509095 -0.024742 -0.340092 9 1 0 1.490614 -2.005577 -1.283752 10 1 0 -0.648153 0.693375 2.313785 11 16 0 -1.621835 0.143823 -0.484563 12 8 0 -0.906696 -0.782391 -1.294493 13 8 0 -1.869448 1.533010 -0.606332 14 6 0 1.155969 2.073469 0.955033 15 1 0 0.694307 2.660142 1.736066 16 1 0 1.875330 2.634321 0.375942 17 6 0 2.441007 0.468017 -1.171260 18 1 0 2.782630 1.492791 -1.150205 19 1 0 2.924221 -0.122540 -1.936329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.428084 2.815287 0.000000 4 C 1.450288 2.437152 1.353992 0.000000 5 H 1.089843 2.138737 3.389439 2.180480 0.000000 6 H 2.182773 3.395927 2.137381 1.087207 2.464854 7 C 2.472438 1.476752 2.526665 2.882465 3.470021 8 C 2.872302 2.521883 1.478392 2.475913 3.960690 9 H 3.428732 3.896100 1.090632 2.137763 4.299497 10 H 2.138904 1.090889 3.903432 3.439737 2.498622 11 S 2.924396 2.578906 3.195005 3.225930 3.554316 12 O 3.048489 3.122974 2.332259 2.663077 3.802340 13 O 3.966066 3.177915 4.247967 4.455686 4.599908 14 C 3.664087 2.444565 3.783225 4.214120 4.552647 15 H 4.031070 2.705449 4.662487 4.869923 4.738748 16 H 4.586498 3.454718 4.228233 4.913577 5.536208 17 C 4.205338 3.779409 2.442598 3.665875 5.290709 18 H 4.908453 4.227408 3.454066 4.591143 5.988091 19 H 4.857716 4.656729 2.698800 4.027040 5.915825 6 7 8 9 10 6 H 0.000000 7 C 3.968501 0.000000 8 C 3.472800 1.487869 0.000000 9 H 2.499854 3.495696 2.194207 0.000000 10 H 4.307692 2.190798 3.494635 4.980054 0.000000 11 S 3.957544 2.830332 3.138791 3.866001 3.013439 12 O 3.256463 3.104344 2.705727 2.691356 3.906969 13 O 5.292759 3.123544 3.729883 4.926511 3.274696 14 C 5.297594 1.342950 2.490890 4.665057 2.646833 15 H 5.926180 2.137086 3.490403 5.614476 2.450332 16 H 5.991667 2.140006 2.778030 4.942797 3.726992 17 C 4.554923 2.490631 1.342428 2.652276 4.662536 18 H 5.540984 2.779190 2.140346 3.731717 4.940502 19 H 4.735670 3.489482 2.135444 2.454977 5.611689 11 12 13 14 15 11 S 0.000000 12 O 1.423125 0.000000 13 O 1.416327 2.600296 0.000000 14 C 3.675890 4.179820 3.447188 0.000000 15 H 4.077692 4.857833 3.651041 1.080430 0.000000 16 H 4.378723 4.712106 4.025060 1.080454 1.801504 17 C 4.133201 3.575727 4.475866 2.958027 4.038430 18 H 4.654257 4.336865 4.683935 2.723093 3.748914 19 H 4.779666 3.939960 5.242996 4.038458 5.118820 16 17 18 19 16 H 0.000000 17 C 2.721525 0.000000 18 H 2.110784 1.080422 0.000000 19 H 3.747940 1.080548 1.802036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643338 1.0387196 0.8978558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5862777157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669382683782E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056622 -0.000338188 0.000515326 2 6 0.003526623 -0.000766746 0.003165986 3 6 0.004774249 -0.001454969 0.003198192 4 6 0.000545310 -0.000476277 0.000509580 5 1 -0.000112383 -0.000021841 -0.000069949 6 1 -0.000077447 -0.000008930 -0.000016734 7 6 0.001789804 -0.000724987 0.001415454 8 6 0.002098034 -0.000791879 0.001548381 9 1 0.000696321 -0.000168769 0.000480223 10 1 0.000433720 -0.000067399 0.000356929 11 16 -0.004677873 0.002118963 -0.005574065 12 8 -0.006020456 0.000494163 -0.004355578 13 8 -0.001694596 0.001185373 0.000622323 14 6 -0.000245527 0.000094361 -0.000820996 15 1 -0.000029184 0.000035031 -0.000095304 16 1 -0.000177058 0.000036778 -0.000199342 17 6 -0.000579530 0.000668556 -0.000447795 18 1 -0.000294021 0.000099234 -0.000195535 19 1 -0.000012607 0.000087526 -0.000037095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020456 RMS 0.001840687 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004684744 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 2.74568 # 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 -0.173672 -1.275901 1.625420 2 6 0 -0.088539 0.075247 1.609267 3 6 0 1.160666 -1.460709 -0.396492 4 6 0 0.467925 -2.069647 0.593200 5 1 0 -0.777650 -1.802999 2.363656 6 1 0 0.296567 -3.143408 0.597092 7 6 0 0.862850 0.782158 0.728984 8 6 0 1.516845 -0.027782 -0.334020 9 1 0 1.521642 -2.013867 -1.264432 10 1 0 -0.629480 0.690610 2.329535 11 16 0 -1.628394 0.146766 -0.492458 12 8 0 -0.923576 -0.780974 -1.306650 13 8 0 -1.874268 1.536389 -0.604547 14 6 0 1.155048 2.073950 0.952039 15 1 0 0.692730 2.661915 1.731720 16 1 0 1.868134 2.636492 0.366780 17 6 0 2.438949 0.470434 -1.173097 18 1 0 2.770405 1.498642 -1.158950 19 1 0 2.923392 -0.118788 -1.938380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353923 0.000000 3 C 2.429555 2.818287 0.000000 4 C 1.451605 2.437748 1.352844 0.000000 5 H 1.089778 2.138173 3.390081 2.181072 0.000000 6 H 2.183156 3.395960 2.136668 1.087355 2.464019 7 C 2.472565 1.476402 2.527022 2.882220 3.470797 8 C 2.873160 2.522743 1.477852 2.475719 3.961510 9 H 3.430733 3.900669 1.090691 2.136405 4.300492 10 H 2.137920 1.090906 3.906919 3.440665 2.498240 11 S 2.936939 2.606438 3.220566 3.238163 3.561283 12 O 3.066651 3.151663 2.373708 2.684471 3.812739 13 O 3.971618 3.197614 4.270445 4.463626 4.600468 14 C 3.666120 2.444028 3.783171 4.215483 4.556173 15 H 4.033403 2.704852 4.663076 4.871801 4.743081 16 H 4.589113 3.454319 4.227310 4.915241 5.540466 17 C 4.207989 3.779672 2.442630 3.668345 5.293736 18 H 4.911048 4.226422 3.454036 4.593923 5.991517 19 H 4.861212 4.657808 2.699143 4.030393 5.919611 6 7 8 9 10 6 H 0.000000 7 C 3.968392 0.000000 8 C 3.473208 1.487847 0.000000 9 H 2.498388 3.496493 2.193222 0.000000 10 H 4.307971 2.190249 3.495328 4.985791 0.000000 11 S 3.964573 2.846390 3.154061 3.897051 3.042571 12 O 3.270180 3.127060 2.732940 2.738777 3.933687 13 O 5.296882 3.136715 3.744256 4.957011 3.297525 14 C 5.299415 1.343078 2.490405 4.664480 2.644932 15 H 5.928415 2.137266 3.490116 5.614886 2.447788 16 H 5.994173 2.140174 2.777207 4.940318 3.725177 17 C 4.558863 2.489814 1.342590 2.649820 4.661777 18 H 5.545465 2.777843 2.140536 3.729377 4.937779 19 H 4.741007 3.488892 2.135563 2.451618 5.611873 11 12 13 14 15 11 S 0.000000 12 O 1.421401 0.000000 13 O 1.415651 2.601333 0.000000 14 C 3.680782 4.192010 3.447997 0.000000 15 H 4.081734 4.868020 3.648894 1.080437 0.000000 16 H 4.377526 4.719437 4.019860 1.080497 1.801467 17 C 4.136583 3.590325 4.479213 2.955650 4.036066 18 H 4.649862 4.343266 4.677796 2.719675 3.745118 19 H 4.783301 3.954331 5.247500 4.036045 5.116424 16 17 18 19 16 H 0.000000 17 C 2.718245 0.000000 18 H 2.106335 1.080404 0.000000 19 H 3.744182 1.080521 1.801942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606988 1.0311682 0.8928394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1070290944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172930162285E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117829 -0.000323859 0.000476659 2 6 0.003207378 -0.000735505 0.002826263 3 6 0.004296936 -0.001291853 0.002953719 4 6 0.000573847 -0.000435217 0.000525060 5 1 -0.000093959 -0.000017648 -0.000059389 6 1 -0.000053927 -0.000009923 -0.000008999 7 6 0.001752082 -0.000668769 0.001382569 8 6 0.002031425 -0.000726440 0.001492214 9 1 0.000627698 -0.000146896 0.000453328 10 1 0.000400572 -0.000068770 0.000323680 11 16 -0.004386943 0.002004742 -0.005241732 12 8 -0.005573322 0.000436960 -0.004060111 13 8 -0.001613659 0.001108970 0.000605775 14 6 -0.000232810 0.000075831 -0.000753953 15 1 -0.000035870 0.000034205 -0.000095595 16 1 -0.000163494 0.000029538 -0.000181134 17 6 -0.000558566 0.000573379 -0.000417886 18 1 -0.000270519 0.000081737 -0.000176927 19 1 -0.000024698 0.000079517 -0.000043540 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573322 RMS 0.001708306 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004815757 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.05082 # 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 -0.173134 -1.277169 1.627471 2 6 0 -0.075627 0.072292 1.620502 3 6 0 1.177875 -1.465726 -0.384504 4 6 0 0.470419 -2.071490 0.595385 5 1 0 -0.782322 -1.804288 2.361307 6 1 0 0.294149 -3.144595 0.596966 7 6 0 0.869998 0.779244 0.734599 8 6 0 1.524908 -0.030813 -0.327702 9 1 0 1.552100 -2.021902 -1.244940 10 1 0 -0.610929 0.687630 2.345009 11 16 0 -1.635063 0.149779 -0.500473 12 8 0 -0.940520 -0.779602 -1.318950 13 8 0 -1.879223 1.539806 -0.602683 14 6 0 1.154120 2.074397 0.949108 15 1 0 0.690756 2.663763 1.727112 16 1 0 1.861020 2.638509 0.357813 17 6 0 2.436843 0.472650 -1.174953 18 1 0 2.758324 1.504079 -1.167553 19 1 0 2.922014 -0.115170 -1.940815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.430807 2.820782 0.000000 4 C 1.452690 2.438203 1.351897 0.000000 5 H 1.089716 2.137700 3.390645 2.181568 0.000000 6 H 2.183477 3.395986 2.136084 1.087487 2.463354 7 C 2.472686 1.476080 2.527265 2.881966 3.471452 8 C 2.873926 2.523459 1.477374 2.475560 3.962234 9 H 3.432463 3.904599 1.090745 2.135248 4.301383 10 H 2.137045 1.090917 3.909860 3.441402 2.497859 11 S 2.949841 2.633700 3.245909 3.250846 3.568660 12 O 3.085101 3.180274 2.414860 2.706363 3.823520 13 O 3.977395 3.217003 4.292629 4.471872 4.601238 14 C 3.668075 2.443660 3.783062 4.216746 4.559420 15 H 4.035737 2.704521 4.663570 4.873600 4.747172 16 H 4.591551 3.454049 4.226401 4.916737 5.544338 17 C 4.210395 3.779863 2.442767 3.670636 5.296471 18 H 4.913343 4.225464 3.454088 4.596428 5.994524 19 H 4.864447 4.658752 2.699653 4.033586 5.923131 6 7 8 9 10 6 H 0.000000 7 C 3.968256 0.000000 8 C 3.473531 1.487812 0.000000 9 H 2.497098 3.497178 2.192373 0.000000 10 H 4.308221 2.189739 3.495905 4.990791 0.000000 11 S 3.972295 2.863033 3.169840 3.927905 3.071629 12 O 3.284559 3.150403 2.760724 2.786025 3.960556 13 O 5.301539 3.150395 3.759065 4.987207 3.320190 14 C 5.301078 1.343191 2.489907 4.663893 2.643305 15 H 5.930560 2.137433 3.489816 5.615199 2.445666 16 H 5.996380 2.140317 2.776361 4.937983 3.723628 17 C 4.562378 2.489055 1.342734 2.647726 4.661037 18 H 5.549401 2.776570 2.140691 3.727399 4.935235 19 H 4.745885 3.488350 2.135686 2.448782 5.611993 11 12 13 14 15 11 S 0.000000 12 O 1.419875 0.000000 13 O 1.415004 2.602663 0.000000 14 C 3.685781 4.204393 3.448915 0.000000 15 H 4.085546 4.878147 3.646370 1.080439 0.000000 16 H 4.376417 4.726907 4.014862 1.080536 1.801426 17 C 4.139999 3.604920 4.482716 2.953406 4.033830 18 H 4.645532 4.349663 4.671958 2.716429 3.741496 19 H 4.786621 3.968294 5.251801 4.033771 5.114164 16 17 18 19 16 H 0.000000 17 C 2.715123 0.000000 18 H 2.102101 1.080394 0.000000 19 H 3.740608 1.080494 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571846 1.0235507 0.8877509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6285781299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270633195424E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180962 -0.000301697 0.000444451 2 6 0.002896204 -0.000692134 0.002509923 3 6 0.003866480 -0.001146406 0.002713389 4 6 0.000612927 -0.000395200 0.000536525 5 1 -0.000076506 -0.000014077 -0.000050189 6 1 -0.000032821 -0.000010427 -0.000001346 7 6 0.001680479 -0.000606376 0.001321602 8 6 0.001935354 -0.000659681 0.001413084 9 1 0.000561597 -0.000126930 0.000422707 10 1 0.000364565 -0.000067979 0.000289874 11 16 -0.004102980 0.001880000 -0.004889524 12 8 -0.005161097 0.000402329 -0.003780622 13 8 -0.001521319 0.001026594 0.000576597 14 6 -0.000213524 0.000052472 -0.000670916 15 1 -0.000039750 0.000031154 -0.000091915 16 1 -0.000148435 0.000022852 -0.000160930 17 6 -0.000523801 0.000471693 -0.000378301 18 1 -0.000245774 0.000064714 -0.000158759 19 1 -0.000032562 0.000069101 -0.000045652 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161097 RMS 0.001579230 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005028828 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.35595 # 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 -0.172247 -1.278475 1.629553 2 6 0 -0.062966 0.069309 1.631333 3 6 0 1.194739 -1.470544 -0.372556 4 6 0 0.473305 -2.073320 0.597854 5 1 0 -0.786445 -1.805479 2.359199 6 1 0 0.292646 -3.145814 0.597240 7 6 0 0.877393 0.776347 0.740393 8 6 0 1.533205 -0.033818 -0.321211 9 1 0 1.581903 -2.029664 -1.225386 10 1 0 -0.592678 0.684488 2.360082 11 16 0 -1.641856 0.152849 -0.508582 12 8 0 -0.957608 -0.778217 -1.331437 13 8 0 -1.884291 1.543247 -0.600769 14 6 0 1.153218 2.074783 0.946318 15 1 0 0.688471 2.665589 1.722403 16 1 0 1.854077 2.640356 0.349193 17 6 0 2.434743 0.474605 -1.176784 18 1 0 2.746486 1.509039 -1.175986 19 1 0 2.920217 -0.111822 -1.943485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352209 0.000000 3 C 2.431868 2.822860 0.000000 4 C 1.453589 2.438550 1.351111 0.000000 5 H 1.089658 2.137298 3.391129 2.181982 0.000000 6 H 2.183747 3.396001 2.135605 1.087604 2.462810 7 C 2.472781 1.475788 2.527426 2.881702 3.471990 8 C 2.874582 2.524049 1.476949 2.475407 3.962847 9 H 3.433949 3.907957 1.090794 2.134268 4.302160 10 H 2.136273 1.090925 3.912331 3.441987 2.497496 11 S 2.963117 2.660659 3.271113 3.264036 3.576442 12 O 3.103951 3.208846 2.455884 2.728913 3.834756 13 O 3.983409 3.236046 4.314561 4.480459 4.602243 14 C 3.669879 2.443415 3.782922 4.217875 4.562342 15 H 4.037958 2.704371 4.663985 4.875261 4.750930 16 H 4.593752 3.453870 4.225535 4.918039 5.547786 17 C 4.212508 3.779992 2.442949 3.672670 5.298869 18 H 4.915312 4.224557 3.454176 4.598604 5.997096 19 H 4.867342 4.659561 2.700226 4.036491 5.926290 6 7 8 9 10 6 H 0.000000 7 C 3.968094 0.000000 8 C 3.473768 1.487770 0.000000 9 H 2.495985 3.497760 2.191645 0.000000 10 H 4.308437 2.189279 3.496380 4.995099 0.000000 11 S 3.980743 2.880157 3.186059 3.958510 3.100427 12 O 3.299764 3.174331 2.789057 2.833105 3.987480 13 O 5.306748 3.164451 3.774197 5.017005 3.342509 14 C 5.302554 1.343287 2.489421 4.663320 2.641932 15 H 5.932544 2.137585 3.489517 5.615433 2.443919 16 H 5.998280 2.140439 2.775537 4.935835 3.722325 17 C 4.565434 2.488364 1.342859 2.645952 4.660339 18 H 5.552776 2.775401 2.140817 3.725737 4.932918 19 H 4.750213 3.487861 2.135805 2.446399 5.612062 11 12 13 14 15 11 S 0.000000 12 O 1.418510 0.000000 13 O 1.414383 2.604192 0.000000 14 C 3.690936 4.217033 3.449996 0.000000 15 H 4.089204 4.888284 3.643609 1.080440 0.000000 16 H 4.375502 4.734631 4.010171 1.080571 1.801383 17 C 4.143512 3.619603 4.486407 2.951345 4.031770 18 H 4.641361 4.356147 4.666491 2.713437 3.738140 19 H 4.789730 3.981986 5.255990 4.031685 5.112088 16 17 18 19 16 H 0.000000 17 C 2.712242 0.000000 18 H 2.098200 1.080388 0.000000 19 H 3.737314 1.080468 1.801785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2538055 1.0158511 0.8825891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1506880785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360358875054E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244165 -0.000276751 0.000419672 2 6 0.002598638 -0.000640942 0.002217581 3 6 0.003478590 -0.001016278 0.002481193 4 6 0.000658310 -0.000358186 0.000547361 5 1 -0.000059946 -0.000011230 -0.000041690 6 1 -0.000013582 -0.000010853 0.000006434 7 6 0.001585129 -0.000542408 0.001240647 8 6 0.001819497 -0.000593950 0.001318606 9 1 0.000499682 -0.000109057 0.000390324 10 1 0.000327538 -0.000065442 0.000256730 11 16 -0.003834601 0.001749914 -0.004531633 12 8 -0.004785767 0.000384300 -0.003521999 13 8 -0.001422854 0.000943224 0.000538046 14 6 -0.000187249 0.000026862 -0.000578428 15 1 -0.000040934 0.000026621 -0.000085162 16 1 -0.000132540 0.000016938 -0.000139980 17 6 -0.000476901 0.000370859 -0.000332014 18 1 -0.000220817 0.000048854 -0.000141429 19 1 -0.000036356 0.000057525 -0.000044259 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785767 RMS 0.001455913 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005260468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.66109 # 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 -0.170957 -1.279801 1.631705 2 6 0 -0.050593 0.066328 1.641749 3 6 0 1.211304 -1.475184 -0.360664 4 6 0 0.476671 -2.075140 0.600635 5 1 0 -0.789951 -1.806590 2.357360 6 1 0 0.292136 -3.147077 0.597996 7 6 0 0.884950 0.773494 0.746289 8 6 0 1.541661 -0.036779 -0.314612 9 1 0 1.610989 -2.037143 -1.205870 10 1 0 -0.574894 0.681236 2.374633 11 16 0 -1.648795 0.155961 -0.516761 12 8 0 -0.974915 -0.776768 -1.344159 13 8 0 -1.889452 1.546699 -0.598835 14 6 0 1.152386 2.075081 0.943740 15 1 0 0.685980 2.667306 1.717746 16 1 0 1.847399 2.642021 0.341051 17 6 0 2.432713 0.476259 -1.178545 18 1 0 2.734987 1.513480 -1.184215 19 1 0 2.918153 -0.108851 -1.946240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.432767 2.824589 0.000000 4 C 1.454336 2.438814 1.350454 0.000000 5 H 1.089604 2.136953 3.391534 2.182323 0.000000 6 H 2.183972 3.396006 2.135210 1.087708 2.462353 7 C 2.472837 1.475526 2.527530 2.881427 3.472417 8 C 2.875119 2.524531 1.476572 2.475236 3.963342 9 H 3.435219 3.910803 1.090834 2.133443 4.302822 10 H 2.135596 1.090927 3.914396 3.442451 2.497164 11 S 2.976797 2.687275 3.296236 3.277803 3.584660 12 O 3.123325 3.237411 2.496918 2.752289 3.846555 13 O 3.989691 3.254707 4.336265 4.489430 4.603535 14 C 3.671479 2.443249 3.782767 4.218844 4.564906 15 H 4.039975 2.704331 4.664331 4.876735 4.754285 16 H 4.595675 3.453750 4.224737 4.919135 5.550789 17 C 4.214303 3.780068 2.443133 3.674400 5.300904 18 H 4.916944 4.223717 3.454267 4.600421 5.999234 19 H 4.869847 4.660237 2.700787 4.039022 5.929024 6 7 8 9 10 6 H 0.000000 7 C 3.967909 0.000000 8 C 3.473920 1.487724 0.000000 9 H 2.495047 3.498247 2.191027 0.000000 10 H 4.308615 2.188872 3.496768 4.998766 0.000000 11 S 3.989982 2.897672 3.202659 3.988831 3.128791 12 O 3.315984 3.198809 2.817926 2.880029 4.014375 13 O 5.312557 3.178759 3.789554 5.046335 3.364313 14 C 5.303820 1.343368 2.488964 4.662781 2.640786 15 H 5.934308 2.137719 3.489233 5.615604 2.442494 16 H 5.999877 2.140542 2.774769 4.933906 3.721241 17 C 4.568012 2.487751 1.342968 2.644459 4.659698 18 H 5.555591 2.774358 2.140921 3.724347 4.930856 19 H 4.753937 3.487428 2.135915 2.444409 5.612090 11 12 13 14 15 11 S 0.000000 12 O 1.417282 0.000000 13 O 1.413791 2.605837 0.000000 14 C 3.696309 4.230004 3.451304 0.000000 15 H 4.092804 4.898518 3.640763 1.080440 0.000000 16 H 4.374895 4.742732 4.005892 1.080601 1.801339 17 C 4.147198 3.634478 4.490324 2.949503 4.029922 18 H 4.637445 4.362819 4.661460 2.710760 3.735121 19 H 4.792760 3.995571 5.260172 4.029823 5.110229 16 17 18 19 16 H 0.000000 17 C 2.709666 0.000000 18 H 2.094721 1.080384 0.000000 19 H 3.734369 1.080444 1.801718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2505703 1.0080522 0.8773491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6728644607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000210 -0.000041 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442534336872E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305648 -0.000252632 0.000402472 2 6 0.002317779 -0.000585363 0.001948817 3 6 0.003128146 -0.000899226 0.002259195 4 6 0.000706054 -0.000325536 0.000559365 5 1 -0.000044320 -0.000009162 -0.000033511 6 1 0.000004037 -0.000011448 0.000014388 7 6 0.001474611 -0.000480215 0.001146852 8 6 0.001691600 -0.000530950 0.001215205 9 1 0.000442612 -0.000093235 0.000357399 10 1 0.000290708 -0.000061527 0.000224994 11 16 -0.003585597 0.001618338 -0.004178927 12 8 -0.004445561 0.000377873 -0.003284594 13 8 -0.001322327 0.000861909 0.000493180 14 6 -0.000154214 0.000001210 -0.000482241 15 1 -0.000039744 0.000021332 -0.000076306 16 1 -0.000116240 0.000011855 -0.000119236 17 6 -0.000420280 0.000276338 -0.000281684 18 1 -0.000196285 0.000034612 -0.000125039 19 1 -0.000036623 0.000045828 -0.000040330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445561 RMS 0.001339777 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005467901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.96622 # 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 -0.169207 -1.281136 1.633970 2 6 0 -0.038553 0.063373 1.651733 3 6 0 1.227593 -1.479659 -0.348850 4 6 0 0.480601 -2.076958 0.603765 5 1 0 -0.792760 -1.807644 2.355841 6 1 0 0.292716 -3.148403 0.599327 7 6 0 0.892590 0.770707 0.752214 8 6 0 1.550208 -0.039684 -0.307969 9 1 0 1.639296 -2.044326 -1.186488 10 1 0 -0.557732 0.677925 2.388546 11 16 0 -1.655901 0.159104 -0.524989 12 8 0 -0.992508 -0.775212 -1.357159 13 8 0 -1.894688 1.550154 -0.596910 14 6 0 1.151674 2.075269 0.941440 15 1 0 0.683399 2.668843 1.713280 16 1 0 1.841088 2.643492 0.333504 17 6 0 2.430818 0.477583 -1.180190 18 1 0 2.723922 1.517376 -1.192200 19 1 0 2.915981 -0.106333 -1.948937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.433523 2.826022 0.000000 4 C 1.454959 2.439011 1.349903 0.000000 5 H 1.089553 2.136656 3.391865 2.182601 0.000000 6 H 2.184157 3.395997 2.134887 1.087802 2.461957 7 C 2.472846 1.475291 2.527590 2.881140 3.472739 8 C 2.875538 2.524918 1.476238 2.475036 3.963718 9 H 3.436295 3.913191 1.090865 2.132755 4.303371 10 H 2.135008 1.090924 3.916106 3.442813 2.496870 11 S 2.990929 2.713503 3.321311 3.292219 3.593368 12 O 3.143348 3.265989 2.538066 2.776656 3.859039 13 O 3.996287 3.272942 4.357744 4.498840 4.605191 14 C 3.672844 2.443130 3.782608 4.219640 4.567096 15 H 4.041728 2.704345 4.664611 4.877990 4.757191 16 H 4.597303 3.453663 4.224021 4.920022 5.553341 17 C 4.215770 3.780099 2.443291 3.675802 5.302568 18 H 4.918241 4.222954 3.454339 4.601871 6.000949 19 H 4.871937 4.660783 2.701288 4.041129 5.931301 6 7 8 9 10 6 H 0.000000 7 C 3.967700 0.000000 8 C 3.473990 1.487677 0.000000 9 H 2.494273 3.498649 2.190507 0.000000 10 H 4.308753 2.188521 3.497080 5.001845 0.000000 11 S 4.000100 2.915496 3.219588 4.018831 3.156555 12 O 3.333418 3.223804 2.847315 2.926802 4.041156 13 O 5.319037 3.193210 3.805046 5.075128 3.385437 14 C 5.304866 1.343434 2.488549 4.662287 2.639840 15 H 5.935813 2.137833 3.488972 5.615724 2.441341 16 H 6.001180 2.140628 2.774082 4.932214 3.720347 17 C 4.570113 2.487218 1.343059 2.643212 4.659125 18 H 5.557861 2.773452 2.141005 3.723193 4.929064 19 H 4.757032 3.487051 2.136014 2.442759 5.612086 11 12 13 14 15 11 S 0.000000 12 O 1.416172 0.000000 13 O 1.413227 2.607534 0.000000 14 C 3.701970 4.243385 3.452910 0.000000 15 H 4.096458 4.908949 3.637991 1.080439 0.000000 16 H 4.374714 4.751330 4.002134 1.080626 1.801296 17 C 4.151143 3.649653 4.494510 2.947902 4.028308 18 H 4.633889 4.369785 4.656930 2.708436 3.732482 19 H 4.795852 4.009225 5.264453 4.028206 5.108607 16 17 18 19 16 H 0.000000 17 C 2.707437 0.000000 18 H 2.091723 1.080381 0.000000 19 H 3.731819 1.080423 1.801657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474834 1.0001387 0.8720235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1945221756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000220 -0.000053 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517652671675E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363722 -0.000231576 0.000392303 2 6 0.002055412 -0.000528047 0.001703031 3 6 0.002810384 -0.000793496 0.002048388 4 6 0.000752609 -0.000297951 0.000572993 5 1 -0.000029734 -0.000007867 -0.000025482 6 1 0.000020082 -0.000012321 0.000022396 7 6 0.001355903 -0.000422047 0.001046269 8 6 0.001557732 -0.000471884 0.001108129 9 1 0.000390528 -0.000079341 0.000324677 10 1 0.000254916 -0.000056572 0.000195144 11 16 -0.003356760 0.001488202 -0.003839489 12 8 -0.004136683 0.000378935 -0.003066303 13 8 -0.001222853 0.000784408 0.000444719 14 6 -0.000115301 -0.000022753 -0.000387085 15 1 -0.000036616 0.000015906 -0.000066255 16 1 -0.000099857 0.000007583 -0.000099407 17 6 -0.000356804 0.000191769 -0.000229657 18 1 -0.000172580 0.000022265 -0.000109584 19 1 -0.000034100 0.000034788 -0.000034790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136683 RMS 0.001231569 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005619445 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 4.27135 # 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 -0.166947 -1.282484 1.636393 2 6 0 -0.026890 0.060467 1.661258 3 6 0 1.243605 -1.483971 -0.337146 4 6 0 0.485168 -2.078788 0.607285 5 1 0 -0.794787 -1.808667 2.354704 6 1 0 0.294483 -3.149816 0.601331 7 6 0 0.900242 0.768001 0.758104 8 6 0 1.558782 -0.042519 -0.301342 9 1 0 1.666753 -2.051201 -1.167345 10 1 0 -0.541344 0.674609 2.401708 11 16 0 -1.663198 0.162265 -0.533252 12 8 0 -1.010439 -0.773512 -1.370471 13 8 0 -1.899983 1.553604 -0.595023 14 6 0 1.151143 2.075330 0.939469 15 1 0 0.680856 2.670147 1.709126 16 1 0 1.835253 2.644755 0.326652 17 6 0 2.429127 0.478565 -1.181674 18 1 0 2.713388 1.520717 -1.199882 19 1 0 2.913860 -0.104313 -1.951453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.434156 2.827201 0.000000 4 C 1.455479 2.439154 1.349439 0.000000 5 H 1.089506 2.136397 3.392128 2.182825 0.000000 6 H 2.184308 3.395974 2.134622 1.087886 2.461607 7 C 2.472807 1.475083 2.527618 2.880841 3.472964 8 C 2.875843 2.525225 1.475942 2.474802 3.963981 9 H 3.437198 3.915171 1.090887 2.132186 4.303816 10 H 2.134501 1.090917 3.917504 3.443091 2.496618 11 S 3.005565 2.739295 3.346349 3.307358 3.602638 12 O 3.164137 3.294582 2.579385 2.802161 3.872335 13 O 4.003252 3.290705 4.378985 4.508743 4.607300 14 C 3.673960 2.443035 3.782450 4.220257 4.568914 15 H 4.043186 2.704372 4.664828 4.879010 4.759629 16 H 4.598634 3.453592 4.223394 4.920706 5.555454 17 C 4.216917 3.780091 2.443407 3.676874 5.303868 18 H 4.919220 4.222272 3.454378 4.602962 6.002264 19 H 4.873613 4.661206 2.701702 4.042801 5.933117 6 7 8 9 10 6 H 0.000000 7 C 3.967470 0.000000 8 C 3.473984 1.487629 0.000000 9 H 2.493651 3.498971 2.190074 0.000000 10 H 4.308850 2.188225 3.497325 5.004386 0.000000 11 S 4.011193 2.933554 3.236799 4.048466 3.183558 12 O 3.352260 3.249276 2.877200 2.973400 4.067731 13 O 5.326265 3.207707 3.820590 5.103311 3.405720 14 C 5.305691 1.343486 2.488185 4.661843 2.639067 15 H 5.937042 2.137927 3.488738 5.615800 2.440413 16 H 6.002206 2.140701 2.773491 4.930763 3.719617 17 C 4.571756 2.486764 1.343135 2.642184 4.658622 18 H 5.559618 2.772686 2.141074 3.722244 4.927538 19 H 4.759510 3.486730 2.136100 2.441408 5.612055 11 12 13 14 15 11 S 0.000000 12 O 1.415170 0.000000 13 O 1.412695 2.609229 0.000000 14 C 3.707997 4.257248 3.454885 0.000000 15 H 4.100283 4.919673 3.635450 1.080439 0.000000 16 H 4.375083 4.760539 3.999010 1.080646 1.801253 17 C 4.155432 3.665236 4.499006 2.946549 4.026935 18 H 4.630798 4.377153 4.652970 2.706479 3.730242 19 H 4.799147 4.023120 5.268935 4.026840 5.107228 16 17 18 19 16 H 0.000000 17 C 2.705570 0.000000 18 H 2.089231 1.080378 0.000000 19 H 3.729682 1.080404 1.801602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2445455 0.9920997 0.8666049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7151259608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000236 -0.000066 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586240471313E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416844 -0.000214640 0.000388066 2 6 0.001812660 -0.000471051 0.001479742 3 6 0.002521364 -0.000697772 0.001849248 4 6 0.000794822 -0.000275513 0.000587668 5 1 -0.000016318 -0.000007289 -0.000017585 6 1 0.000034464 -0.000013455 0.000030245 7 6 0.001234538 -0.000369258 0.000943821 8 6 0.001422564 -0.000417529 0.001001509 9 1 0.000343337 -0.000067252 0.000292629 10 1 0.000220799 -0.000050898 0.000167505 11 16 -0.003147193 0.001361786 -0.003519022 12 8 -0.003854397 0.000384144 -0.002863927 13 8 -0.001126756 0.000711617 0.000394940 14 6 -0.000071965 -0.000043799 -0.000296615 15 1 -0.000032028 0.000010803 -0.000055780 16 1 -0.000083685 0.000004065 -0.000080997 17 6 -0.000289499 0.000119172 -0.000177973 18 1 -0.000149980 0.000011947 -0.000095054 19 1 -0.000029571 0.000024920 -0.000028420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854397 RMS 0.001131561 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005691541 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.57647 # 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 -0.164132 -1.283852 1.639024 2 6 0 -0.015651 0.057629 1.670301 3 6 0 1.259326 -1.488123 -0.325590 4 6 0 0.490430 -2.080645 0.611237 5 1 0 -0.795954 -1.809691 2.354020 6 1 0 0.297523 -3.151345 0.604099 7 6 0 0.907842 0.765391 0.763901 8 6 0 1.567323 -0.045272 -0.294784 9 1 0 1.693285 -2.057752 -1.148551 10 1 0 -0.525869 0.671340 2.414016 11 16 0 -1.670704 0.165431 -0.541536 12 8 0 -1.028742 -0.771638 -1.384111 13 8 0 -1.905325 1.557043 -0.593197 14 6 0 1.150854 2.075253 0.937870 15 1 0 0.678475 2.671186 1.705381 16 1 0 1.830006 2.645798 0.320572 17 6 0 2.427704 0.479207 -1.182953 18 1 0 2.703479 1.523510 -1.207199 19 1 0 2.911936 -0.102803 -1.953682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.434681 2.828162 0.000000 4 C 1.455912 2.439253 1.349047 0.000000 5 H 1.089461 2.136172 3.392328 2.183001 0.000000 6 H 2.184428 3.395936 2.134407 1.087962 2.461290 7 C 2.472724 1.474899 2.527619 2.880531 3.473103 8 C 2.876044 2.525461 1.475680 2.474533 3.964141 9 H 3.437950 3.916788 1.090900 2.131722 4.304166 10 H 2.134067 1.090906 3.918628 3.443298 2.496410 11 S 3.020765 2.764606 3.371343 3.323288 3.612553 12 O 3.185790 3.323172 2.620891 2.828921 3.886562 13 O 4.010642 3.307950 4.399962 4.519190 4.609956 14 C 3.674832 2.442948 3.782294 4.220703 4.570375 15 H 4.044343 2.704389 4.664985 4.879796 4.761610 16 H 4.599680 3.453526 4.222856 4.921201 5.557154 17 C 4.217765 3.780049 2.443474 3.677634 5.304828 18 H 4.919904 4.221668 3.454381 4.603719 6.003211 19 H 4.874895 4.661519 2.702020 4.044052 5.934493 6 7 8 9 10 6 H 0.000000 7 C 3.967221 0.000000 8 C 3.473913 1.487583 0.000000 9 H 2.493166 3.499219 2.189717 0.000000 10 H 4.308909 2.187979 3.497511 5.006444 0.000000 11 S 4.023358 2.951782 3.254244 4.077675 3.209654 12 O 3.372679 3.275175 2.907540 3.019769 4.094000 13 O 5.334321 3.222163 3.836111 5.130804 3.425011 14 C 5.306307 1.343525 2.487872 4.661450 2.638443 15 H 5.937997 2.138001 3.488532 5.615837 2.439670 16 H 6.002979 2.140762 2.772999 4.929544 3.719025 17 C 4.572978 2.486388 1.343197 2.641348 4.658186 18 H 5.560908 2.772056 2.141128 3.721475 4.926265 19 H 4.761408 3.486461 2.136173 2.440322 5.612004 11 12 13 14 15 11 S 0.000000 12 O 1.414266 0.000000 13 O 1.412197 2.610881 0.000000 14 C 3.714465 4.271653 3.457302 0.000000 15 H 4.104398 4.930779 3.633290 1.080440 0.000000 16 H 4.376120 4.770456 3.996631 1.080661 1.801212 17 C 4.160147 3.681317 4.503852 2.945437 4.025798 18 H 4.628279 4.385029 4.649645 2.704882 3.728394 19 H 4.802780 4.037411 5.273709 4.025718 5.106085 16 17 18 19 16 H 0.000000 17 C 2.704061 0.000000 18 H 2.087239 1.080375 0.000000 19 H 3.727950 1.080388 1.801551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2417543 0.9839297 0.8610868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2343020331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648834644477E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463677 -0.000201947 0.000388308 2 6 0.001590329 -0.000415990 0.001278620 3 6 0.002258033 -0.000611184 0.001662092 4 6 0.000829986 -0.000257748 0.000602111 5 1 -0.000004204 -0.000007319 -0.000009905 6 1 0.000047035 -0.000014741 0.000037668 7 6 0.001114781 -0.000322475 0.000843336 8 6 0.001289649 -0.000368328 0.000898449 9 1 0.000300837 -0.000056792 0.000261617 10 1 0.000188882 -0.000044829 0.000142305 11 16 -0.002955159 0.001240804 -0.003221205 12 8 -0.003593779 0.000390855 -0.002674064 13 8 -0.001035701 0.000643914 0.000345636 14 6 -0.000026079 -0.000061197 -0.000213430 15 1 -0.000026458 0.000006319 -0.000045483 16 1 -0.000068035 0.000001231 -0.000064337 17 6 -0.000221309 0.000059255 -0.000128411 18 1 -0.000128701 0.000003670 -0.000081472 19 1 -0.000023786 0.000016502 -0.000021838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593779 RMS 0.001039683 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005670908 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.88158 # 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 -0.160727 -1.285253 1.641909 2 6 0 -0.004876 0.054877 1.678841 3 6 0 1.274723 -1.492112 -0.314227 4 6 0 0.496426 -2.082546 0.615652 5 1 0 -0.796190 -1.810750 2.353859 6 1 0 0.301901 -3.153017 0.607708 7 6 0 0.915334 0.762882 0.769559 8 6 0 1.575776 -0.047937 -0.288344 9 1 0 1.718807 -2.063964 -1.130223 10 1 0 -0.511426 0.668166 2.425386 11 16 0 -1.678439 0.168592 -0.549833 12 8 0 -1.047425 -0.769572 -1.398077 13 8 0 -1.910704 1.560464 -0.591458 14 6 0 1.150869 2.075029 0.936674 15 1 0 0.676379 2.671944 1.702120 16 1 0 1.825452 2.646610 0.315320 17 6 0 2.426609 0.479521 -1.183990 18 1 0 2.694286 1.525773 -1.214079 19 1 0 2.910337 -0.101793 -1.955541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.435113 2.828935 0.000000 4 C 1.456272 2.439314 1.348716 0.000000 5 H 1.089419 2.135975 3.392476 2.183138 0.000000 6 H 2.184522 3.395883 2.134233 1.088031 2.461001 7 C 2.472601 1.474738 2.527598 2.880214 3.473168 8 C 2.876155 2.525638 1.475448 2.474235 3.964211 9 H 3.438568 3.918088 1.090905 2.131347 4.304433 10 H 2.133698 1.090891 3.919516 3.443445 2.496243 11 S 3.036584 2.789396 3.396264 3.340062 3.623200 12 O 3.208375 3.351723 2.662549 2.857006 3.901819 13 O 4.018513 3.324639 4.420636 4.530221 4.613254 14 C 3.675477 2.442861 3.782141 4.220993 4.571512 15 H 4.045216 2.704383 4.665086 4.880365 4.763167 16 H 4.600466 3.453457 4.222399 4.921527 5.558480 17 C 4.218345 3.779980 2.443495 3.678112 5.305483 18 H 4.920328 4.221137 3.454349 4.604180 6.003831 19 H 4.875823 4.661732 2.702246 4.044921 5.935470 6 7 8 9 10 6 H 0.000000 7 C 3.966959 0.000000 8 C 3.473786 1.487538 0.000000 9 H 2.492802 3.499400 2.189426 0.000000 10 H 4.308931 2.187779 3.497648 5.008076 0.000000 11 S 4.036673 2.970124 3.271877 4.106389 3.234721 12 O 3.394800 3.301437 2.938273 3.065817 4.119860 13 O 5.343269 3.236509 3.851542 5.157528 3.443184 14 C 5.306734 1.343552 2.487609 4.661103 2.637944 15 H 5.938698 2.138056 3.488353 5.615839 2.439082 16 H 6.003530 2.140812 2.772603 4.928537 3.718550 17 C 4.573828 2.486082 1.343246 2.640680 4.657814 18 H 5.561788 2.771550 2.141171 3.720861 4.925219 19 H 4.762788 3.486240 2.136235 2.439469 5.611935 11 12 13 14 15 11 S 0.000000 12 O 1.413452 0.000000 13 O 1.411732 2.612461 0.000000 14 C 3.721450 4.286643 3.460229 0.000000 15 H 4.108921 4.942342 3.631650 1.080442 0.000000 16 H 4.377935 4.781156 3.995099 1.080670 1.801173 17 C 4.165363 3.697970 4.509081 2.944550 4.024879 18 H 4.626433 4.393503 4.647019 2.703619 3.726912 19 H 4.806868 4.052231 5.278849 4.024822 5.105161 16 17 18 19 16 H 0.000000 17 C 2.702886 0.000000 18 H 2.085715 1.080370 0.000000 19 H 3.726594 1.080375 1.801504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2391049 0.9756302 0.8554656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7519117065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705964350868E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503112 -0.000192889 0.000391402 2 6 0.001389019 -0.000364176 0.001099414 3 6 0.002018059 -0.000533167 0.001487274 4 6 0.000855949 -0.000243780 0.000614602 5 1 0.000006507 -0.000007808 -0.000002573 6 1 0.000057644 -0.000016011 0.000044371 7 6 0.000999839 -0.000281772 0.000747686 8 6 0.001161704 -0.000324377 0.000801135 9 1 0.000262798 -0.000047850 0.000231952 10 1 0.000159620 -0.000038687 0.000119687 11 16 -0.002778657 0.001126556 -0.002947972 12 8 -0.003350231 0.000397042 -0.002493677 13 8 -0.000950771 0.000581294 0.000298107 14 6 0.000020247 -0.000074666 -0.000139196 15 1 -0.000020352 0.000002600 -0.000035778 16 1 -0.000053227 -0.000000993 -0.000049613 17 6 -0.000154938 0.000011724 -0.000082424 18 1 -0.000108925 -0.000002664 -0.000068906 19 1 -0.000017397 0.000009622 -0.000015490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350231 RMS 0.000955608 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005554292 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 5.18668 # 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 -0.156707 -1.286701 1.645087 2 6 0 0.005405 0.052224 1.686867 3 6 0 1.289760 -1.495934 -0.303104 4 6 0 0.503171 -2.084505 0.620553 5 1 0 -0.795441 -1.811873 2.354284 6 1 0 0.307645 -3.154853 0.612210 7 6 0 0.922673 0.760480 0.775040 8 6 0 1.584094 -0.050505 -0.282062 9 1 0 1.743240 -2.069822 -1.112473 10 1 0 -0.498101 0.665127 2.435758 11 16 0 -1.686413 0.171735 -0.558140 12 8 0 -1.066474 -0.767300 -1.412346 13 8 0 -1.916112 1.563859 -0.589824 14 6 0 1.151241 2.074658 0.935899 15 1 0 0.674677 2.672420 1.699395 16 1 0 1.821681 2.647182 0.310930 17 6 0 2.425890 0.479532 -1.184754 18 1 0 2.685887 1.527537 -1.220456 19 1 0 2.909168 -0.101250 -1.956972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435465 2.829548 0.000000 4 C 1.456571 2.439345 1.348436 0.000000 5 H 1.089379 2.135803 3.392578 2.183241 0.000000 6 H 2.184594 3.395818 2.134095 1.088093 2.460735 7 C 2.472447 1.474597 2.527559 2.879894 3.473173 8 C 2.876190 2.525766 1.475242 2.473916 3.964205 9 H 3.439072 3.919114 1.090904 2.131048 4.304630 10 H 2.133388 1.090874 3.920203 3.443543 2.496113 11 S 3.053071 2.813643 3.421077 3.357709 3.634659 12 O 3.231927 3.380187 2.704286 2.886433 3.918174 13 O 4.026912 3.340747 4.440963 4.541861 4.617276 14 C 3.675923 2.442772 3.781989 4.221146 4.572364 15 H 4.045836 2.704351 4.665137 4.880743 4.764348 16 H 4.601025 3.453385 4.222012 4.921706 5.559478 17 C 4.218695 3.779888 2.443474 3.678351 5.305874 18 H 4.920530 4.220670 3.454285 4.604390 6.004171 19 H 4.876445 4.661862 2.702389 4.045461 5.936100 6 7 8 9 10 6 H 0.000000 7 C 3.966688 0.000000 8 C 3.473618 1.487495 0.000000 9 H 2.492540 3.499521 2.189189 0.000000 10 H 4.308921 2.187618 3.497743 5.009341 0.000000 11 S 4.051194 2.988531 3.289654 4.134536 3.258672 12 O 3.418690 3.327984 2.969317 3.111428 4.145214 13 O 5.353151 3.250688 3.866825 5.183402 3.460147 14 C 5.306997 1.343570 2.487390 4.660794 2.637552 15 H 5.939175 2.138095 3.488199 5.615807 2.438619 16 H 6.003890 2.140854 2.772292 4.927713 3.718175 17 C 4.574363 2.485838 1.343285 2.640159 4.657497 18 H 5.562327 2.771156 2.141203 3.720381 4.924371 19 H 4.763729 3.486063 2.136287 2.438820 5.611853 11 12 13 14 15 11 S 0.000000 12 O 1.412720 0.000000 13 O 1.411302 2.613949 0.000000 14 C 3.729014 4.302236 3.463726 0.000000 15 H 4.113956 4.954413 3.630650 1.080444 0.000000 16 H 4.380621 4.792682 3.994502 1.080676 1.801136 17 C 4.171142 3.715238 4.514720 2.943863 4.024156 18 H 4.625350 4.402647 4.645149 2.702655 3.725755 19 H 4.811509 4.067674 5.284412 4.024125 5.104431 16 17 18 19 16 H 0.000000 17 C 2.702008 0.000000 18 H 2.084610 1.080365 0.000000 19 H 3.725572 1.080363 1.801460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365907 0.9672093 0.8497409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2680779944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000307 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758136292120E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534376 -0.000186441 0.000395734 2 6 0.001209097 -0.000316641 0.000941782 3 6 0.001799675 -0.000463331 0.001325175 4 6 0.000871244 -0.000232496 0.000623388 5 1 0.000015743 -0.000008585 0.000004245 6 1 0.000066152 -0.000017074 0.000050084 7 6 0.000892081 -0.000246834 0.000658904 8 6 0.001040738 -0.000285571 0.000711012 9 1 0.000228951 -0.000040283 0.000203940 10 1 0.000133374 -0.000032784 0.000099714 11 16 -0.002615766 0.001019901 -0.002699824 12 8 -0.003119842 0.000401230 -0.002320449 13 8 -0.000872571 0.000523610 0.000253200 14 6 0.000064888 -0.000084271 -0.000074791 15 1 -0.000014110 -0.000000327 -0.000026947 16 1 -0.000039592 -0.000002686 -0.000036890 17 6 -0.000092678 -0.000024407 -0.000041159 18 1 -0.000090810 -0.000007231 -0.000057436 19 1 -0.000010952 0.000004222 -0.000009682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119842 RMS 0.000878835 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005351452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.49179 # 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 -0.152065 -1.288210 1.648592 2 6 0 0.015180 0.049676 1.694382 3 6 0 1.304396 -1.499587 -0.292265 4 6 0 0.510655 -2.086532 0.625946 5 1 0 -0.793676 -1.813090 2.355347 6 1 0 0.314740 -3.156867 0.617625 7 6 0 0.929825 0.758185 0.780320 8 6 0 1.592235 -0.052975 -0.275971 9 1 0 1.766517 -2.075317 -1.095406 10 1 0 -0.485938 0.662256 2.445110 11 16 0 -1.694636 0.174851 -0.566457 12 8 0 -1.085847 -0.764818 -1.426877 13 8 0 -1.921548 1.567219 -0.588315 14 6 0 1.152013 2.074143 0.935549 15 1 0 0.673461 2.672628 1.697237 16 1 0 1.818759 2.647512 0.307407 17 6 0 2.425582 0.479268 -1.185225 18 1 0 2.678342 1.528840 -1.226275 19 1 0 2.908508 -0.101130 -1.957938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435751 2.830028 0.000000 4 C 1.456819 2.439351 1.348199 0.000000 5 H 1.089342 2.135654 3.392644 2.183318 0.000000 6 H 2.184646 3.395741 2.133986 1.088150 2.460488 7 C 2.472270 1.474473 2.527504 2.879575 3.473129 8 C 2.876166 2.525852 1.475060 2.473585 3.964140 9 H 3.439479 3.919910 1.090897 2.130814 4.304770 10 H 2.133127 1.090855 3.920724 3.443601 2.496016 11 S 3.070263 2.837346 3.445739 3.376238 3.646995 12 O 3.256439 3.408506 2.745995 2.917160 3.935664 13 O 4.035876 3.356271 4.460903 4.554112 4.622091 14 C 3.676203 2.442680 3.781837 4.221186 4.572976 15 H 4.046245 2.704297 4.665144 4.880960 4.765213 16 H 4.601395 3.453310 4.221683 4.921766 5.560202 17 C 4.218858 3.779778 2.443420 3.678399 5.306051 18 H 4.920553 4.220260 3.454196 4.604401 6.004283 19 H 4.876815 4.661924 2.702466 4.045736 5.936447 6 7 8 9 10 6 H 0.000000 7 C 3.966413 0.000000 8 C 3.473421 1.487453 0.000000 9 H 2.492365 3.499591 2.188999 0.000000 10 H 4.308885 2.187490 3.497805 5.010300 0.000000 11 S 4.066939 3.006973 3.307538 4.162046 3.281471 12 O 3.444347 3.354726 3.000571 3.156463 4.169977 13 O 5.363979 3.264663 3.881914 5.208362 3.475860 14 C 5.307124 1.343580 2.487208 4.660516 2.637249 15 H 5.939466 2.138118 3.488066 5.615746 2.438260 16 H 6.004093 2.140889 2.772052 4.927041 3.717882 17 C 4.574648 2.485649 1.343314 2.639761 4.657227 18 H 5.562592 2.770856 2.141225 3.720014 4.923688 19 H 4.764314 3.485923 2.136330 2.438344 5.611760 11 12 13 14 15 11 S 0.000000 12 O 1.412064 0.000000 13 O 1.410906 2.615336 0.000000 14 C 3.737211 4.318423 3.467839 0.000000 15 H 4.119598 4.967020 3.630392 1.080447 0.000000 16 H 4.384249 4.805047 3.994902 1.080678 1.801102 17 C 4.177528 3.733133 4.520783 2.943346 4.023598 18 H 4.625104 4.412508 4.644077 2.701946 3.724879 19 H 4.816775 4.083795 5.290434 4.023599 5.103868 16 17 18 19 16 H 0.000000 17 C 2.701382 0.000000 18 H 2.083864 1.080358 0.000000 19 H 3.724832 1.080354 1.801419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2342034 0.9586806 0.8439164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7831638445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000336 -0.000117 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805823127649E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557044 -0.000181393 0.000399827 2 6 0.001050611 -0.000274129 0.000805187 3 6 0.001601471 -0.000401372 0.001176181 4 6 0.000875120 -0.000222739 0.000626883 5 1 0.000023485 -0.000009471 0.000010401 6 1 0.000072500 -0.000017766 0.000054574 7 6 0.000793123 -0.000217091 0.000578297 8 6 0.000928257 -0.000251599 0.000628885 9 1 0.000199005 -0.000033951 0.000177871 10 1 0.000110410 -0.000027384 0.000082389 11 16 -0.002464839 0.000921397 -0.002476056 12 8 -0.002899617 0.000402444 -0.002152976 13 8 -0.000801275 0.000470554 0.000211357 14 6 0.000105930 -0.000090377 -0.000020453 15 1 -0.000008072 -0.000002506 -0.000019143 16 1 -0.000027405 -0.000003934 -0.000026145 17 6 -0.000036388 -0.000050574 -0.000005336 18 1 -0.000074479 -0.000010275 -0.000047136 19 1 -0.000004880 0.000000166 -0.000004608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899617 RMS 0.000808750 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005084848 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.79689 # 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 -0.146808 -1.289790 1.652446 2 6 0 0.024455 0.047236 1.701405 3 6 0 1.318596 -1.503069 -0.281750 4 6 0 0.518840 -2.088632 0.631818 5 1 0 -0.790887 -1.814419 2.357083 6 1 0 0.323126 -3.159060 0.623938 7 6 0 0.936771 0.755994 0.785384 8 6 0 1.600168 -0.055345 -0.270093 9 1 0 1.788588 -2.080447 -1.079107 10 1 0 -0.474928 0.659571 2.453461 11 16 0 -1.703115 0.177932 -0.574790 12 8 0 -1.105484 -0.762131 -1.441612 13 8 0 -1.927010 1.570537 -0.586948 14 6 0 1.153216 2.073492 0.935619 15 1 0 0.672800 2.672585 1.695658 16 1 0 1.816719 2.647605 0.304731 17 6 0 2.425705 0.478764 -1.185391 18 1 0 2.671691 1.529729 -1.231494 19 1 0 2.908401 -0.101377 -1.958429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435982 2.830398 0.000000 4 C 1.457023 2.439337 1.347999 0.000000 5 H 1.089306 2.135523 3.392683 2.183373 0.000000 6 H 2.184682 3.395656 2.133901 1.088201 2.460260 7 C 2.472079 1.474366 2.527436 2.879261 3.473049 8 C 2.876098 2.525907 1.474898 2.473252 3.964032 9 H 3.439808 3.920517 1.090888 2.130632 4.304865 10 H 2.132908 1.090836 3.921112 3.443628 2.495946 11 S 3.088184 2.860532 3.470212 3.395629 3.660260 12 O 3.281871 3.436626 2.787550 2.949092 3.954285 13 O 4.045427 3.371234 4.480420 4.566956 4.627745 14 C 3.676353 2.442589 3.781683 4.221137 4.573396 15 H 4.046486 2.704227 4.665114 4.881050 4.765824 16 H 4.601615 3.453234 4.221396 4.921729 5.560703 17 C 4.218877 3.779658 2.443342 3.678302 5.306061 18 H 4.920441 4.219899 3.454091 4.604263 6.004220 19 H 4.876991 4.661933 2.702494 4.045808 5.936572 6 7 8 9 10 6 H 0.000000 7 C 3.966141 0.000000 8 C 3.473208 1.487413 0.000000 9 H 2.492257 3.499616 2.188845 0.000000 10 H 4.308826 2.187389 3.497839 5.011011 0.000000 11 S 4.083885 3.025430 3.325498 4.188866 3.303138 12 O 3.471699 3.381571 3.031923 3.200784 4.194094 13 O 5.375728 3.278417 3.896777 5.232358 3.490342 14 C 5.307145 1.343584 2.487057 4.660260 2.637019 15 H 5.939608 2.138131 3.487950 5.615658 2.437985 16 H 6.004171 2.140917 2.771868 4.926487 3.717656 17 C 4.574743 2.485504 1.343336 2.639465 4.656995 18 H 5.562654 2.770633 2.141240 3.719739 4.923137 19 H 4.764628 3.485816 2.136368 2.438012 5.611659 11 12 13 14 15 11 S 0.000000 12 O 1.411474 0.000000 13 O 1.410541 2.616619 0.000000 14 C 3.746079 4.335171 3.472601 0.000000 15 H 4.125919 4.980164 3.630952 1.080450 0.000000 16 H 4.388858 4.818224 3.996332 1.080677 1.801070 17 C 4.184553 3.751635 4.527276 2.942969 4.023179 18 H 4.625748 4.423101 4.643830 2.701448 3.724232 19 H 4.822711 4.100606 5.296929 4.023212 5.103443 16 17 18 19 16 H 0.000000 17 C 2.700962 0.000000 18 H 2.083414 1.080352 0.000000 19 H 3.724321 1.080346 1.801380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2319341 0.9500618 0.8379987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2977073541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849455520836E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571102 -0.000176639 0.000402490 2 6 0.000913214 -0.000237055 0.000688766 3 6 0.001422210 -0.000346956 0.001040521 4 6 0.000867559 -0.000213463 0.000623967 5 1 0.000029743 -0.000010312 0.000015755 6 1 0.000076702 -0.000017979 0.000057696 7 6 0.000703988 -0.000191851 0.000506622 8 6 0.000825272 -0.000222046 0.000555107 9 1 0.000172649 -0.000028694 0.000153985 10 1 0.000090843 -0.000022672 0.000067642 11 16 -0.002324526 0.000831254 -0.002275118 12 8 -0.002687576 0.000400154 -0.001990740 13 8 -0.000736744 0.000421813 0.000172720 14 6 0.000141822 -0.000093482 0.000024035 15 1 -0.000002500 -0.000004047 -0.000012421 16 1 -0.000016888 -0.000004812 -0.000017281 17 6 0.000012619 -0.000068392 0.000024655 18 1 -0.000060007 -0.000012078 -0.000038044 19 1 0.000000518 -0.000002743 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687576 RMS 0.000744706 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004783821 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.10199 # 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 -0.140955 -1.291448 1.656660 2 6 0 0.033261 0.044903 1.707977 3 6 0 1.332332 -1.506384 -0.271589 4 6 0 0.527665 -2.090804 0.638141 5 1 0 -0.787090 -1.815876 2.359511 6 1 0 0.332700 -3.161422 0.631097 7 6 0 0.943508 0.753900 0.790235 8 6 0 1.607876 -0.057617 -0.264441 9 1 0 1.809430 -2.085217 -1.063638 10 1 0 -0.465010 0.657077 2.460871 11 16 0 -1.711854 0.180970 -0.583147 12 8 0 -1.125309 -0.759246 -1.456487 13 8 0 -1.932502 1.573805 -0.585739 14 6 0 1.154861 2.072714 0.936092 15 1 0 0.672739 2.672318 1.694652 16 1 0 1.815558 2.647473 0.302858 17 6 0 2.426263 0.478056 -1.185252 18 1 0 2.665947 1.530251 -1.236094 19 1 0 2.908863 -0.101935 -1.958453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436169 2.830682 0.000000 4 C 1.457191 2.439309 1.347829 0.000000 5 H 1.089272 2.135409 3.392701 2.183411 0.000000 6 H 2.184704 3.395564 2.133836 1.088248 2.460049 7 C 2.471882 1.474272 2.527358 2.878957 3.472944 8 C 2.876001 2.525937 1.474755 2.472925 3.963895 9 H 3.440072 3.920974 1.090876 2.130493 4.304928 10 H 2.132725 1.090816 3.921395 3.443631 2.495897 11 S 3.106843 2.883260 3.494467 3.415838 3.674482 12 O 3.308153 3.464502 2.828815 2.982085 3.974002 13 O 4.055572 3.385690 4.499488 4.580356 4.634263 14 C 3.676404 2.442501 3.781526 4.221022 4.573666 15 H 4.046601 2.704148 4.665052 4.881043 4.766237 16 H 4.601719 3.453160 4.221140 4.921620 5.561032 17 C 4.218794 3.779531 2.443249 3.678107 5.305950 18 H 4.920235 4.219579 3.453976 4.604024 6.004032 19 H 4.877025 4.661905 2.702487 4.045739 5.936537 6 7 8 9 10 6 H 0.000000 7 C 3.965874 0.000000 8 C 3.472991 1.487375 0.000000 9 H 2.492202 3.499607 2.188721 0.000000 10 H 4.308752 2.187309 3.497852 5.011528 0.000000 11 S 4.101972 3.043907 3.343517 4.214963 3.323754 12 O 3.500606 3.408426 3.063259 3.244259 4.217541 13 O 5.388339 3.291956 3.911400 5.255366 3.503677 14 C 5.307085 1.343583 2.486929 4.660019 2.636846 15 H 5.939637 2.138133 3.487846 5.615546 2.437777 16 H 6.004154 2.140941 2.771727 4.926022 3.717484 17 C 4.574705 2.485397 1.343352 2.639250 4.656793 18 H 5.562574 2.770474 2.141249 3.719539 4.922689 19 H 4.764750 3.485736 2.136401 2.437797 5.611554 11 12 13 14 15 11 S 0.000000 12 O 1.410944 0.000000 13 O 1.410206 2.617803 0.000000 14 C 3.755641 4.352426 3.478029 0.000000 15 H 4.132973 4.993824 3.632381 1.080453 0.000000 16 H 4.394460 4.832155 3.998790 1.080673 1.801040 17 C 4.192231 3.770696 4.534193 2.942703 4.022869 18 H 4.627314 4.434409 4.644414 2.701119 3.723771 19 H 4.829340 4.118078 5.303891 4.022936 5.103127 16 17 18 19 16 H 0.000000 17 C 2.700703 0.000000 18 H 2.083199 1.080346 0.000000 19 H 3.723988 1.080339 1.801344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297730 0.9413723 0.8319971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8123318887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889418385248E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576888 -0.000171313 0.000402844 2 6 0.000796103 -0.000205481 0.000591315 3 6 0.001260742 -0.000299648 0.000918180 4 6 0.000849212 -0.000203885 0.000614101 5 1 0.000034593 -0.000010984 0.000020227 6 1 0.000078857 -0.000017677 0.000059394 7 6 0.000625138 -0.000170417 0.000444106 8 6 0.000732324 -0.000196417 0.000489649 9 1 0.000149556 -0.000024352 0.000132451 10 1 0.000074649 -0.000018751 0.000055369 11 16 -0.002193732 0.000749356 -0.002094887 12 8 -0.002482727 0.000394217 -0.001834018 13 8 -0.000678608 0.000377107 0.000137218 14 6 0.000171509 -0.000094159 0.000059270 15 1 0.000002419 -0.000005058 -0.000006783 16 1 -0.000008146 -0.000005397 -0.000010159 17 6 0.000053604 -0.000079512 0.000048835 18 1 -0.000047425 -0.000012918 -0.000030165 19 1 0.000005044 -0.000004712 0.000003052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482727 RMS 0.000686068 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004477325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.40710 # 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 -0.134539 -1.293183 1.661237 2 6 0 0.041653 0.042668 1.714153 3 6 0 1.345587 -1.509535 -0.261802 4 6 0 0.537053 -2.093039 0.644869 5 1 0 -0.782324 -1.817462 2.362627 6 1 0 0.343321 -3.163932 0.639019 7 6 0 0.950046 0.751894 0.794885 8 6 0 1.615353 -0.059797 -0.259014 9 1 0 1.829044 -2.089640 -1.049032 10 1 0 -0.456072 0.654767 2.467441 11 16 0 -1.720858 0.183962 -0.591541 12 8 0 -1.145236 -0.756178 -1.471434 13 8 0 -1.938030 1.577015 -0.584703 14 6 0 1.156944 2.071824 0.936946 15 1 0 0.673295 2.671851 1.694200 16 1 0 1.815240 2.647134 0.301721 17 6 0 2.427246 0.477178 -1.184818 18 1 0 2.661098 1.530455 -1.240073 19 1 0 2.909880 -0.102746 -1.958039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436321 2.830897 0.000000 4 C 1.457330 2.439269 1.347686 0.000000 5 H 1.089240 2.135308 3.392706 2.183436 0.000000 6 H 2.184716 3.395468 2.133786 1.088291 2.459854 7 C 2.471685 1.474189 2.527272 2.878665 3.472825 8 C 2.875886 2.525949 1.474626 2.472611 3.963741 9 H 3.440285 3.921313 1.090863 2.130388 4.304967 10 H 2.132570 1.090796 3.921600 3.443617 2.495865 11 S 3.126240 2.905621 3.518486 3.436802 3.689668 12 O 3.335193 3.492109 2.869662 3.015964 3.994754 13 O 4.066308 3.399721 4.518097 4.594255 4.641647 14 C 3.676384 2.442417 3.781365 4.220860 4.573825 15 H 4.046625 2.704066 4.664967 4.880967 4.766503 16 H 4.601740 3.453088 4.220904 4.921458 5.561231 17 C 4.218643 3.779403 2.443148 3.677853 5.305759 18 H 4.919971 4.219295 3.453856 4.603725 6.003761 19 H 4.876965 4.661853 2.702460 4.045578 5.936394 6 7 8 9 10 6 H 0.000000 7 C 3.965615 0.000000 8 C 3.472777 1.487340 0.000000 9 H 2.492185 3.499569 2.188619 0.000000 10 H 4.308667 2.187246 3.497850 5.011896 0.000000 11 S 4.121105 3.062426 3.361591 4.240326 3.343458 12 O 3.530877 3.435214 3.094473 3.286774 4.240336 13 O 5.401725 3.305309 3.925781 5.277386 3.516010 14 C 5.306966 1.343579 2.486819 4.659787 2.636719 15 H 5.939583 2.138128 3.487753 5.615414 2.437622 16 H 6.004065 2.140959 2.771616 4.925622 3.717355 17 C 4.574582 2.485320 1.343364 2.639098 4.656615 18 H 5.562404 2.770363 2.141252 3.719395 4.922320 19 H 4.764744 3.485678 2.136430 2.437673 5.611447 11 12 13 14 15 11 S 0.000000 12 O 1.410466 0.000000 13 O 1.409896 2.618893 0.000000 14 C 3.765906 4.370118 3.484124 0.000000 15 H 4.140794 5.007962 3.634705 1.080455 0.000000 16 H 4.401037 4.846755 4.002241 1.080669 1.801013 17 C 4.200563 3.790244 4.541521 2.942524 4.022647 18 H 4.629814 4.446391 4.645820 2.700920 3.723453 19 H 4.836658 4.136149 5.311297 4.022745 5.102897 16 17 18 19 16 H 0.000000 17 C 2.700567 0.000000 18 H 2.083165 1.080339 0.000000 19 H 3.723788 1.080332 1.801309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2277104 0.9326312 0.8259223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3276523338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000425 -0.000143 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926051411636E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575106 -0.000164921 0.000400420 2 6 0.000698034 -0.000179135 0.000511317 3 6 0.001115892 -0.000258896 0.000808840 4 6 0.000821274 -0.000193537 0.000597362 5 1 0.000038133 -0.000011413 0.000023782 6 1 0.000079135 -0.000016904 0.000059707 7 6 0.000556527 -0.000152113 0.000390590 8 6 0.000649524 -0.000174215 0.000432203 9 1 0.000129394 -0.000020777 0.000113326 10 1 0.000061654 -0.000015625 0.000045415 11 16 -0.002071537 0.000675363 -0.001933051 12 8 -0.002284947 0.000384833 -0.001683588 13 8 -0.000626343 0.000336149 0.000104680 14 6 0.000194498 -0.000092943 0.000086077 15 1 0.000006580 -0.000005660 -0.000002172 16 1 -0.000001201 -0.000005746 -0.000004619 17 6 0.000086351 -0.000085455 0.000067515 18 1 -0.000036681 -0.000013063 -0.000023446 19 1 0.000008607 -0.000005940 0.000005641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284947 RMS 0.000632269 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004188391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.71221 # 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 -0.127597 -1.294991 1.666170 2 6 0 0.049703 0.040520 1.720006 3 6 0 1.358355 -1.512531 -0.252396 4 6 0 0.546912 -2.095326 0.651948 5 1 0 -0.776644 -1.819176 2.366416 6 1 0 0.354823 -3.166561 0.647596 7 6 0 0.956410 0.749966 0.799362 8 6 0 1.622603 -0.061891 -0.253802 9 1 0 1.847454 -2.093735 -1.035299 10 1 0 -0.447959 0.652620 2.473305 11 16 0 -1.730134 0.186902 -0.599985 12 8 0 -1.165180 -0.752941 -1.486392 13 8 0 -1.943602 1.580161 -0.583858 14 6 0 1.159450 2.070836 0.938150 15 1 0 0.674464 2.671214 1.694273 16 1 0 1.815696 2.646613 0.301239 17 6 0 2.428633 0.476162 -1.184106 18 1 0 2.657112 1.530389 -1.243445 19 1 0 2.911413 -0.103759 -1.957229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348304 0.000000 3 C 2.436446 2.831061 0.000000 4 C 1.457444 2.439222 1.347563 0.000000 5 H 1.089209 2.135220 3.392702 2.183451 0.000000 6 H 2.184718 3.395369 2.133747 1.088330 2.459676 7 C 2.471493 1.474116 2.527182 2.878386 3.472697 8 C 2.875765 2.525949 1.474511 2.472316 3.963581 9 H 3.440458 3.921564 1.090850 2.130309 4.304990 10 H 2.132438 1.090777 3.921747 3.443591 2.495843 11 S 3.146362 2.927730 3.542266 3.458444 3.705810 12 O 3.362892 3.519447 2.909974 3.050533 4.016459 13 O 4.077623 3.413437 4.536246 4.608588 4.649882 14 C 3.676316 2.442340 3.781201 4.220666 4.573904 15 H 4.046588 2.703985 4.664862 4.880841 4.766664 16 H 4.601703 3.453021 4.220681 4.921259 5.561335 17 C 4.218455 3.779280 2.443046 3.677569 5.305523 18 H 4.919678 4.219044 3.453739 4.603397 6.003446 19 H 4.876847 4.661787 2.702422 4.045369 5.936188 6 7 8 9 10 6 H 0.000000 7 C 3.965366 0.000000 8 C 3.472572 1.487306 0.000000 9 H 2.492196 3.499511 2.188535 0.000000 10 H 4.308575 2.187194 3.497837 5.012155 0.000000 11 S 4.141161 3.081028 3.379731 4.264967 3.362437 12 O 3.562285 3.461870 3.125470 3.328240 4.262536 13 O 5.415774 3.318522 3.939935 5.298436 3.527539 14 C 5.306805 1.343572 2.486722 4.659561 2.636628 15 H 5.939471 2.138118 3.487667 5.615265 2.437508 16 H 6.003924 2.140974 2.771525 4.925266 3.717259 17 C 4.574412 2.485267 1.343373 2.638992 4.656455 18 H 5.562186 2.770290 2.141252 3.719294 4.922009 19 H 4.764664 3.485638 2.136457 2.437615 5.611339 11 12 13 14 15 11 S 0.000000 12 O 1.410033 0.000000 13 O 1.409610 2.619899 0.000000 14 C 3.776872 4.388169 3.490874 0.000000 15 H 4.149400 5.022524 3.637932 1.080456 0.000000 16 H 4.408548 4.861914 4.006624 1.080663 1.800988 17 C 4.209538 3.810191 4.549236 2.942411 4.022490 18 H 4.633241 4.458984 4.648021 2.700820 3.723245 19 H 4.844642 4.154725 5.319108 4.022618 5.102732 16 17 18 19 16 H 0.000000 17 C 2.700519 0.000000 18 H 2.083263 1.080333 0.000000 19 H 3.723683 1.080326 1.801276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2257360 0.9238560 0.8197850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8442002276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959653174442E-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566737 -0.000157318 0.000395106 2 6 0.000617366 -0.000157488 0.000446967 3 6 0.000986441 -0.000224028 0.000711859 4 6 0.000785278 -0.000182245 0.000574385 5 1 0.000040506 -0.000011568 0.000026446 6 1 0.000077771 -0.000015760 0.000058760 7 6 0.000497715 -0.000136373 0.000345563 8 6 0.000576576 -0.000154960 0.000382289 9 1 0.000111833 -0.000017835 0.000096566 10 1 0.000051571 -0.000013226 0.000037602 11 16 -0.001957145 0.000608759 -0.001787327 12 8 -0.002094733 0.000372417 -0.001540514 13 8 -0.000579356 0.000298679 0.000074909 14 6 0.000210791 -0.000090296 0.000105454 15 1 0.000009945 -0.000005951 0.000001493 16 1 0.000004042 -0.000005909 -0.000000468 17 6 0.000111135 -0.000087557 0.000081230 18 1 -0.000027678 -0.000012728 -0.000017809 19 1 0.000011207 -0.000006613 0.000007488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094733 RMS 0.000582829 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003930093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.01733 # 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 -0.120172 -1.296867 1.671447 2 6 0 0.057501 0.038445 1.725620 3 6 0 1.370637 -1.515379 -0.243369 4 6 0 0.557142 -2.097648 0.659313 5 1 0 -0.770115 -1.821006 2.370849 6 1 0 0.367020 -3.169275 0.656703 7 6 0 0.962636 0.748105 0.803698 8 6 0 1.629641 -0.063908 -0.248787 9 1 0 1.864702 -2.097526 -1.022428 10 1 0 -0.440483 0.650610 2.478624 11 16 0 -1.739688 0.189788 -0.608496 12 8 0 -1.185057 -0.749550 -1.501306 13 8 0 -1.949230 1.583237 -0.583219 14 6 0 1.162350 2.069766 0.939669 15 1 0 0.676226 2.670432 1.694832 16 1 0 1.816833 2.645939 0.301315 17 6 0 2.430389 0.475036 -1.183137 18 1 0 2.653941 1.530096 -1.246238 19 1 0 2.913403 -0.104925 -1.956074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436551 2.831186 0.000000 4 C 1.457539 2.439168 1.347459 0.000000 5 H 1.089179 2.135141 3.392692 2.183459 0.000000 6 H 2.184714 3.395269 2.133717 1.088365 2.459512 7 C 2.471309 1.474051 2.527088 2.878121 3.472566 8 C 2.875644 2.525942 1.474409 2.472043 3.963422 9 H 3.440602 3.921749 1.090838 2.130250 4.305003 10 H 2.132323 1.090757 3.921851 3.443555 2.495829 11 S 3.167193 2.949727 3.565814 3.480679 3.722883 12 O 3.391149 3.546539 2.949655 3.085595 4.039032 13 O 4.089495 3.426966 4.553947 4.623278 4.658938 14 C 3.676218 2.442269 3.781035 4.220452 4.573927 15 H 4.046511 2.703909 4.664744 4.880682 4.766751 16 H 4.601626 3.452958 4.220467 4.921036 5.561373 17 C 4.218252 3.779164 2.442947 3.677279 5.305266 18 H 4.919380 4.218822 3.453625 4.603065 6.003112 19 H 4.876701 4.661717 2.702381 4.045140 5.935950 6 7 8 9 10 6 H 0.000000 7 C 3.965127 0.000000 8 C 3.472381 1.487274 0.000000 9 H 2.492223 3.499439 2.188464 0.000000 10 H 4.308478 2.187150 3.497816 5.012334 0.000000 11 S 4.162001 3.099769 3.397959 4.288912 3.380917 12 O 3.594581 3.488352 3.156174 3.368588 4.284237 13 O 5.430359 3.331659 3.953890 5.318552 3.538502 14 C 5.306616 1.343563 2.486634 4.659339 2.636562 15 H 5.939318 2.138104 3.487587 5.615104 2.437426 16 H 6.003747 2.140985 2.771448 4.924941 3.717188 17 C 4.574222 2.485233 1.343380 2.638921 4.656311 18 H 5.561949 2.770245 2.141249 3.719224 4.921743 19 H 4.764547 3.485613 2.136483 2.437607 5.611233 11 12 13 14 15 11 S 0.000000 12 O 1.409639 0.000000 13 O 1.409343 2.620829 0.000000 14 C 3.788529 4.406497 3.498260 0.000000 15 H 4.158792 5.037454 3.642050 1.080457 0.000000 16 H 4.416930 4.877513 4.011853 1.080656 1.800964 17 C 4.219138 3.830443 4.557311 2.942345 4.022382 18 H 4.637576 4.472108 4.650978 2.700792 3.723119 19 H 4.853255 4.173695 5.327272 4.022536 5.102616 16 17 18 19 16 H 0.000000 17 C 2.700532 0.000000 18 H 2.083453 1.080328 0.000000 19 H 3.723645 1.080319 1.801245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238396 0.9150616 0.8135958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3623838156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000477 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990487549768E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552953 -0.000148642 0.000387157 2 6 0.000552163 -0.000139839 0.000396294 3 6 0.000871058 -0.000194304 0.000626323 4 6 0.000743011 -0.000170100 0.000546209 5 1 0.000041875 -0.000011461 0.000028298 6 1 0.000075037 -0.000014377 0.000056737 7 6 0.000447922 -0.000122725 0.000308266 8 6 0.000512851 -0.000138202 0.000339258 9 1 0.000096564 -0.000015407 0.000082046 10 1 0.000044027 -0.000011429 0.000031711 11 16 -0.001849812 0.000548900 -0.001655643 12 8 -0.001912966 0.000357524 -0.001405903 13 8 -0.000537048 0.000264485 0.000047746 14 6 0.000220818 -0.000086592 0.000118483 15 1 0.000012537 -0.000006016 0.000004323 16 1 0.000007742 -0.000005915 0.000002482 17 6 0.000128623 -0.000086925 0.000090676 18 1 -0.000020257 -0.000012096 -0.000013141 19 1 0.000012901 -0.000006882 0.000008679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912966 RMS 0.000537360 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003707820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.32245 # 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 -0.112308 -1.298798 1.677053 2 6 0 0.065148 0.036427 1.731088 3 6 0 1.382439 -1.518088 -0.234715 4 6 0 0.567643 -2.099987 0.666899 5 1 0 -0.762807 -1.822939 2.375892 6 1 0 0.379723 -3.172038 0.666206 7 6 0 0.968768 0.746298 0.807937 8 6 0 1.636488 -0.065855 -0.243945 9 1 0 1.880834 -2.101036 -1.010393 10 1 0 -0.433437 0.648706 2.483574 11 16 0 -1.749526 0.192617 -0.617089 12 8 0 -1.204790 -0.746023 -1.516134 13 8 0 -1.954923 1.586239 -0.582803 14 6 0 1.165608 2.068630 0.941467 15 1 0 0.678545 2.669531 1.695837 16 1 0 1.818543 2.645143 0.301850 17 6 0 2.432479 0.473825 -1.181936 18 1 0 2.651527 1.529612 -1.248486 19 1 0 2.915779 -0.106207 -1.954632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436639 2.831281 0.000000 4 C 1.457617 2.439111 1.347370 0.000000 5 H 1.089151 2.135070 3.392681 2.183463 0.000000 6 H 2.184705 3.395170 2.133694 1.088397 2.459363 7 C 2.471135 1.473993 2.526992 2.877870 3.472437 8 C 2.875529 2.525931 1.474316 2.471793 3.963269 9 H 3.440721 3.921885 1.090826 2.130206 4.305009 10 H 2.132222 1.090737 3.921924 3.443513 2.495818 11 S 3.188713 2.971762 3.589140 3.503417 3.740858 12 O 3.419871 3.573432 2.988624 3.120956 4.062384 13 O 4.101904 3.440450 4.571215 4.638249 4.668781 14 C 3.676102 2.442204 3.780868 4.220227 4.573911 15 H 4.046410 2.703837 4.664617 4.880503 4.766787 16 H 4.601525 3.452899 4.220258 4.920799 5.561364 17 C 4.218050 3.779058 2.442853 3.676997 5.305008 18 H 4.919091 4.218628 3.453518 4.602745 6.002781 19 H 4.876547 4.661649 2.702342 4.044913 5.935705 6 7 8 9 10 6 H 0.000000 7 C 3.964899 0.000000 8 C 3.472205 1.487244 0.000000 9 H 2.492261 3.499357 2.188404 0.000000 10 H 4.308380 2.187113 3.497791 5.012457 0.000000 11 S 4.183473 3.118715 3.416304 4.312197 3.399150 12 O 3.627512 3.514638 3.186526 3.407771 4.305568 13 O 5.445346 3.344792 3.967678 5.337777 3.549163 14 C 5.306410 1.343554 2.486554 4.659122 2.636517 15 H 5.939138 2.138088 3.487512 5.614934 2.437369 16 H 6.003545 2.140993 2.771379 4.924639 3.717135 17 C 4.574030 2.485213 1.343385 2.638872 4.656180 18 H 5.561713 2.770222 2.141243 3.719174 4.921510 19 H 4.764420 3.485599 2.136507 2.437630 5.611132 11 12 13 14 15 11 S 0.000000 12 O 1.409278 0.000000 13 O 1.409094 2.621688 0.000000 14 C 3.800859 4.425026 3.506254 0.000000 15 H 4.168964 5.052694 3.647037 1.080456 0.000000 16 H 4.426110 4.893425 4.017827 1.080649 1.800941 17 C 4.229338 3.850901 4.565712 2.942313 4.022311 18 H 4.642788 4.485680 4.654645 2.700813 3.723051 19 H 4.862447 4.192938 5.335731 4.022487 5.102534 16 17 18 19 16 H 0.000000 17 C 2.700585 0.000000 18 H 2.083702 1.080322 0.000000 19 H 3.723649 1.080312 1.801214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2220107 0.9062605 0.8073647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8824792999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 -0.000009 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101879093346E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535037 -0.000139208 0.000377030 2 6 0.000500324 -0.000125422 0.000357250 3 6 0.000768395 -0.000169004 0.000551161 4 6 0.000696280 -0.000157340 0.000514143 5 1 0.000042421 -0.000011134 0.000029449 6 1 0.000071227 -0.000012890 0.000053869 7 6 0.000406120 -0.000110793 0.000277789 8 6 0.000457463 -0.000123531 0.000302380 9 1 0.000083280 -0.000013396 0.000069548 10 1 0.000038617 -0.000010095 0.000027505 11 16 -0.001748809 0.000495180 -0.001536272 12 8 -0.001740692 0.000340780 -0.001280676 13 8 -0.000498855 0.000233274 0.000023084 14 6 0.000225315 -0.000082116 0.000126274 15 1 0.000014437 -0.000005917 0.000006439 16 1 0.000010109 -0.000005797 0.000004426 17 6 0.000139747 -0.000084432 0.000096586 18 1 -0.000014226 -0.000011285 -0.000009308 19 1 0.000013808 -0.000006874 0.000009324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748809 RMS 0.000495561 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003520313 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.62758 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104043 -1.300774 1.682975 2 6 0 0.072745 0.034451 1.736504 3 6 0 1.393770 -1.520668 -0.226420 4 6 0 0.578315 -2.102326 0.674639 5 1 0 -0.754786 -1.824957 2.381512 6 1 0 0.392742 -3.174814 0.675973 7 6 0 0.974852 0.744537 0.812121 8 6 0 1.643165 -0.067740 -0.239249 9 1 0 1.895896 -2.104289 -0.999164 10 1 0 -0.426604 0.646872 2.488336 11 16 0 -1.759654 0.195385 -0.625780 12 8 0 -1.224310 -0.742372 -1.530846 13 8 0 -1.960693 1.589160 -0.582626 14 6 0 1.169186 2.067443 0.943511 15 1 0 0.681382 2.668535 1.697248 16 1 0 1.820709 2.644255 0.302739 17 6 0 2.434861 0.472549 -1.180525 18 1 0 2.649810 1.528969 -1.250225 19 1 0 2.918461 -0.107570 -1.952958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436716 2.831355 0.000000 4 C 1.457683 2.439052 1.347293 0.000000 5 H 1.089123 2.135004 3.392668 2.183463 0.000000 6 H 2.184691 3.395071 2.133675 1.088426 2.459227 7 C 2.470971 1.473941 2.526898 2.877633 3.472310 8 C 2.875422 2.525918 1.474233 2.471565 3.963126 9 H 3.440823 3.921986 1.090815 2.130174 4.305010 10 H 2.132130 1.090716 3.921976 3.443465 2.495808 11 S 3.210902 2.993990 3.612259 3.526566 3.759701 12 O 3.448979 3.600192 3.026816 3.156437 4.086440 13 O 4.114828 3.454035 4.588064 4.653423 4.679372 14 C 3.675976 2.442146 3.780703 4.219999 4.573871 15 H 4.046295 2.703771 4.664484 4.880314 4.766788 16 H 4.601410 3.452845 4.220056 4.920558 5.561325 17 C 4.217859 3.778965 2.442765 3.676734 5.304761 18 H 4.918822 4.218459 3.453419 4.602444 6.002467 19 H 4.876399 4.661587 2.702307 4.044700 5.935469 6 7 8 9 10 6 H 0.000000 7 C 3.964682 0.000000 8 C 3.472045 1.487217 0.000000 9 H 2.492304 3.499269 2.188350 0.000000 10 H 4.308280 2.187080 3.497762 5.012540 0.000000 11 S 4.205427 3.137938 3.434796 4.334855 3.417394 12 O 3.660830 3.540721 3.216483 3.445749 4.326680 13 O 5.460602 3.357996 3.981334 5.356151 3.559796 14 C 5.306195 1.343544 2.486480 4.658910 2.636485 15 H 5.938943 2.138070 3.487441 5.614760 2.437329 16 H 6.003329 2.140999 2.771316 4.924356 3.717095 17 C 4.573848 2.485204 1.343389 2.638838 4.656062 18 H 5.561490 2.770214 2.141235 3.719138 4.921307 19 H 4.764296 3.485593 2.136531 2.437673 5.611037 11 12 13 14 15 11 S 0.000000 12 O 1.408945 0.000000 13 O 1.408860 2.622484 0.000000 14 C 3.813841 4.443684 3.514824 0.000000 15 H 4.179902 5.068189 3.652866 1.080455 0.000000 16 H 4.436002 4.909523 4.024438 1.080641 1.800920 17 C 4.240108 3.871471 4.574406 2.942304 4.022265 18 H 4.648844 4.499616 4.658974 2.700867 3.723025 19 H 4.872160 4.212328 5.344421 4.022459 5.102478 16 17 18 19 16 H 0.000000 17 C 2.700660 0.000000 18 H 2.083979 1.080318 0.000000 19 H 3.723676 1.080305 1.801185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202387 0.8974632 0.8011010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4046555791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104477892068E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514282 -0.000129401 0.000365360 2 6 0.000459684 -0.000113511 0.000327816 3 6 0.000677061 -0.000147415 0.000485188 4 6 0.000646834 -0.000144293 0.000479573 5 1 0.000042332 -0.000010638 0.000030038 6 1 0.000066637 -0.000011415 0.000050388 7 6 0.000371170 -0.000100269 0.000253125 8 6 0.000409379 -0.000110607 0.000270882 9 1 0.000071704 -0.000011725 0.000058835 10 1 0.000034931 -0.000009089 0.000024722 11 16 -0.001653445 0.000446933 -0.001427785 12 8 -0.001578908 0.000322785 -0.001165505 13 8 -0.000464270 0.000204854 0.000000871 14 6 0.000225204 -0.000077115 0.000129891 15 1 0.000015735 -0.000005701 0.000007964 16 1 0.000011381 -0.000005575 0.000005561 17 6 0.000145608 -0.000080748 0.000099726 18 1 -0.000009380 -0.000010384 -0.000006184 19 1 0.000014062 -0.000006685 0.000009533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653445 RMS 0.000457191 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003363189 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.93271 # 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 -0.095412 -1.302782 1.689201 2 6 0 0.080398 0.032504 1.741964 3 6 0 1.404631 -1.523125 -0.218476 4 6 0 0.589064 -2.104646 0.682470 5 1 0 -0.746111 -1.827044 2.387680 6 1 0 0.405897 -3.177569 0.685872 7 6 0 0.980934 0.742812 0.816296 8 6 0 1.649695 -0.069570 -0.234672 9 1 0 1.909926 -2.107307 -0.988713 10 1 0 -0.419774 0.645080 2.493094 11 16 0 -1.770074 0.198090 -0.634583 12 8 0 -1.243558 -0.738614 -1.545424 13 8 0 -1.966547 1.591996 -0.582703 14 6 0 1.173042 2.066222 0.945767 15 1 0 0.684693 2.667466 1.699024 16 1 0 1.823215 2.643309 0.303883 17 6 0 2.437494 0.471224 -1.178927 18 1 0 2.648732 1.528196 -1.251488 19 1 0 2.921369 -0.108986 -1.951107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.436784 2.831414 0.000000 4 C 1.457738 2.438992 1.347227 0.000000 5 H 1.089097 2.134944 3.392655 2.183460 0.000000 6 H 2.184675 3.394974 2.133659 1.088451 2.459104 7 C 2.470818 1.473894 2.526806 2.877410 3.472188 8 C 2.875326 2.525906 1.474158 2.471360 3.962995 9 H 3.440910 3.922061 1.090805 2.130149 4.305010 10 H 2.132046 1.090695 3.922012 3.443414 2.495797 11 S 3.233742 3.016561 3.635173 3.550036 3.779384 12 O 3.478408 3.626900 3.064173 3.191874 4.111136 13 O 4.128248 3.467863 4.604507 4.668722 4.690679 14 C 3.675849 2.442091 3.780544 4.219775 4.573815 15 H 4.046176 2.703709 4.664352 4.880121 4.766767 16 H 4.601290 3.452794 4.219863 4.920318 5.561268 17 C 4.217686 3.778887 2.442683 3.676493 5.304532 18 H 4.918579 4.218316 3.453326 4.602170 6.002178 19 H 4.876265 4.661536 2.702275 4.044507 5.935251 6 7 8 9 10 6 H 0.000000 7 C 3.964476 0.000000 8 C 3.471900 1.487192 0.000000 9 H 2.492348 3.499180 2.188303 0.000000 10 H 4.308181 2.187050 3.497732 5.012595 0.000000 11 S 4.227710 3.157503 3.453461 4.356910 3.435910 12 O 3.694305 3.566611 3.246014 3.482486 4.347741 13 O 5.475995 3.371344 3.994888 5.373707 3.570670 14 C 5.305978 1.343533 2.486411 4.658708 2.636462 15 H 5.938741 2.138051 3.487374 5.614587 2.437302 16 H 6.003109 2.141002 2.771256 4.924091 3.717064 17 C 4.573681 2.485205 1.343393 2.638813 4.655958 18 H 5.561286 2.770218 2.141226 3.719109 4.921130 19 H 4.764185 3.485595 2.136553 2.437726 5.610951 11 12 13 14 15 11 S 0.000000 12 O 1.408639 0.000000 13 O 1.408640 2.623220 0.000000 14 C 3.827448 4.462409 3.523937 0.000000 15 H 4.191590 5.083894 3.659507 1.080452 0.000000 16 H 4.446520 4.925691 4.031574 1.080633 1.800898 17 C 4.251417 3.892066 4.583360 2.942309 4.022237 18 H 4.655707 4.513840 4.663920 2.700937 3.723024 19 H 4.882333 4.231741 5.353279 4.022444 5.102438 16 17 18 19 16 H 0.000000 17 C 2.700743 0.000000 18 H 2.084258 1.080313 0.000000 19 H 3.723715 1.080297 1.801157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2185127 0.8886789 0.7948137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9290156938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106865154160E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491880 -0.000119590 0.000352819 2 6 0.000428158 -0.000103473 0.000306084 3 6 0.000595687 -0.000128901 0.000427225 4 6 0.000596282 -0.000131287 0.000443839 5 1 0.000041792 -0.000010030 0.000030207 6 1 0.000061546 -0.000010043 0.000046526 7 6 0.000341899 -0.000090911 0.000233267 8 6 0.000367541 -0.000099149 0.000243990 9 1 0.000061574 -0.000010329 0.000049654 10 1 0.000032579 -0.000008297 0.000023089 11 16 -0.001563048 0.000403549 -0.001329045 12 8 -0.001428438 0.000304098 -0.001060719 13 8 -0.000432864 0.000179016 -0.000018920 14 6 0.000221470 -0.000071769 0.000130334 15 1 0.000016536 -0.000005405 0.000009009 16 1 0.000011788 -0.000005285 0.000006073 17 6 0.000147317 -0.000076358 0.000100790 18 1 -0.000005510 -0.000009449 -0.000003642 19 1 0.000013810 -0.000006386 0.000009418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563048 RMS 0.000422049 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003232289 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.23784 # 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 -0.086443 -1.304812 1.695726 2 6 0 0.088200 0.030576 1.747557 3 6 0 1.415019 -1.525465 -0.210876 4 6 0 0.599800 -2.106931 0.690335 5 1 0 -0.736828 -1.829181 2.394376 6 1 0 0.419020 -3.180273 0.695786 7 6 0 0.987056 0.741119 0.820505 8 6 0 1.656093 -0.071349 -0.230188 9 1 0 1.922943 -2.110106 -0.979019 10 1 0 -0.412745 0.643299 2.498018 11 16 0 -1.780782 0.200727 -0.643511 12 8 0 -1.262485 -0.734761 -1.559861 13 8 0 -1.972493 1.594739 -0.583046 14 6 0 1.177138 2.064983 0.948203 15 1 0 0.688437 2.666346 1.701132 16 1 0 1.825946 2.642332 0.305189 17 6 0 2.440340 0.469866 -1.177160 18 1 0 2.648245 1.527314 -1.252301 19 1 0 2.924426 -0.110435 -1.949129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.436844 2.831461 0.000000 4 C 1.457785 2.438932 1.347169 0.000000 5 H 1.089071 2.134887 3.392643 2.183455 0.000000 6 H 2.184657 3.394880 2.133644 1.088473 2.458992 7 C 2.470677 1.473852 2.526718 2.877203 3.472073 8 C 2.875240 2.525896 1.474091 2.471175 3.962875 9 H 3.440987 3.922119 1.090795 2.130131 4.305008 10 H 2.131967 1.090673 3.922037 3.443361 2.495783 11 S 3.257217 3.039614 3.657876 3.573738 3.799885 12 O 3.508115 3.653642 3.100645 3.227125 4.136431 13 O 4.142146 3.482064 4.620544 4.684074 4.702673 14 C 3.675724 2.442041 3.780393 4.219559 4.573751 15 H 4.046056 2.703651 4.664223 4.879932 4.766732 16 H 4.601170 3.452746 4.219682 4.920088 5.561200 17 C 4.217534 3.778824 2.442608 3.676276 5.304327 18 H 4.918365 4.218199 3.453241 4.601922 6.001919 19 H 4.876149 4.661496 2.702247 4.044335 5.935057 6 7 8 9 10 6 H 0.000000 7 C 3.964282 0.000000 8 C 3.471769 1.487168 0.000000 9 H 2.492391 3.499093 2.188261 0.000000 10 H 4.308083 2.187021 3.497702 5.012631 0.000000 11 S 4.250177 3.177466 3.472315 4.378366 3.454939 12 O 3.727724 3.592324 3.275094 3.517940 4.368923 13 O 5.491400 3.384900 4.008366 5.390463 3.582039 14 C 5.305767 1.343523 2.486346 4.658517 2.636444 15 H 5.938540 2.138031 3.487310 5.614420 2.437283 16 H 6.002894 2.141004 2.771199 4.923847 3.717038 17 C 4.573530 2.485212 1.343397 2.638791 4.655869 18 H 5.561102 2.770230 2.141215 3.719082 4.920979 19 H 4.764088 3.485601 2.136575 2.437779 5.610877 11 12 13 14 15 11 S 0.000000 12 O 1.408355 0.000000 13 O 1.408431 2.623899 0.000000 14 C 3.841653 4.481150 3.533557 0.000000 15 H 4.204007 5.099774 3.666928 1.080448 0.000000 16 H 4.457573 4.941818 4.039127 1.080625 1.800877 17 C 4.263225 3.912608 4.592538 2.942320 4.022220 18 H 4.663340 4.528287 4.669440 2.701012 3.723037 19 H 4.892897 4.251063 5.362240 4.022436 5.102408 16 17 18 19 16 H 0.000000 17 C 2.700824 0.000000 18 H 2.084519 1.080308 0.000000 19 H 3.723753 1.080289 1.801129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2168219 0.8799168 0.7885125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4556443227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000543 -0.000156 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109059664820E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468878 -0.000110071 0.000340006 2 6 0.000403831 -0.000094806 0.000290338 3 6 0.000522990 -0.000112935 0.000376177 4 6 0.000545989 -0.000118611 0.000408120 5 1 0.000040959 -0.000009359 0.000030079 6 1 0.000056207 -0.000008824 0.000042490 7 6 0.000317209 -0.000082517 0.000217278 8 6 0.000330923 -0.000088907 0.000220961 9 1 0.000052664 -0.000009148 0.000041769 10 1 0.000031223 -0.000007641 0.000022339 11 16 -0.001476988 0.000364476 -0.001239142 12 8 -0.001289842 0.000285204 -0.000966306 13 8 -0.000404274 0.000155563 -0.000036297 14 6 0.000215031 -0.000066262 0.000128461 15 1 0.000016968 -0.000005060 0.000009697 16 1 0.000011532 -0.000004948 0.000006126 17 6 0.000145926 -0.000071615 0.000100389 18 1 -0.000002416 -0.000008513 -0.000001562 19 1 0.000013191 -0.000006027 0.000009076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476988 RMS 0.000389947 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003126611 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.54297 # 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 -0.077158 -1.306851 1.702547 2 6 0 0.096240 0.028656 1.753366 3 6 0 1.424923 -1.527691 -0.203616 4 6 0 0.610443 -2.109165 0.698182 5 1 0 -0.726970 -1.831355 2.401590 6 1 0 0.431958 -3.182900 0.705608 7 6 0 0.993251 0.739452 0.824784 8 6 0 1.662370 -0.073080 -0.225776 9 1 0 1.934951 -2.112699 -0.970070 10 1 0 -0.405337 0.641508 2.503268 11 16 0 -1.791767 0.203290 -0.652573 12 8 0 -1.281049 -0.730828 -1.574157 13 8 0 -1.978536 1.597382 -0.583664 14 6 0 1.181434 2.063740 0.950794 15 1 0 0.692578 2.665193 1.703542 16 1 0 1.828796 2.641352 0.306574 17 6 0 2.443364 0.468485 -1.175239 18 1 0 2.648307 1.526340 -1.252684 19 1 0 2.927561 -0.111899 -1.947064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436898 2.831500 0.000000 4 C 1.457824 2.438872 1.347119 0.000000 5 H 1.089046 2.134833 3.392632 2.183449 0.000000 6 H 2.184638 3.394789 2.133631 1.088493 2.458891 7 C 2.470547 1.473813 2.526635 2.877011 3.471963 8 C 2.875166 2.525889 1.474030 2.471010 3.962768 9 H 3.441054 3.922163 1.090786 2.130116 4.305005 10 H 2.131891 1.090651 3.922052 3.443305 2.495764 11 S 3.281311 3.063268 3.680346 3.597583 3.821188 12 O 3.538071 3.680509 3.136185 3.262067 4.162298 13 O 4.156509 3.496756 4.636167 4.699408 4.715336 14 C 3.675605 2.441993 3.780254 4.219357 4.573683 15 H 4.045940 2.703595 4.664103 4.879753 4.766689 16 H 4.601056 3.452700 4.219518 4.919874 5.561128 17 C 4.217404 3.778778 2.442538 3.676083 5.304148 18 H 4.918183 4.218109 3.453161 4.601702 6.001694 19 H 4.876054 4.661471 2.702221 4.044185 5.934889 6 7 8 9 10 6 H 0.000000 7 C 3.964101 0.000000 8 C 3.471652 1.487147 0.000000 9 H 2.492431 3.499010 2.188223 0.000000 10 H 4.307986 2.186995 3.497675 5.012652 0.000000 11 S 4.272691 3.197871 3.491361 4.399208 3.474702 12 O 3.760901 3.617883 3.303707 3.552062 4.390395 13 O 5.506705 3.398718 4.021781 5.406421 3.594133 14 C 5.305568 1.343513 2.486285 4.658342 2.636429 15 H 5.938348 2.138012 3.487249 5.614263 2.437268 16 H 6.002691 2.141005 2.771144 4.923626 3.717013 17 C 4.573396 2.485225 1.343400 2.638767 4.655797 18 H 5.560940 2.770249 2.141205 3.719053 4.920858 19 H 4.764005 3.485612 2.136597 2.437826 5.610818 11 12 13 14 15 11 S 0.000000 12 O 1.408093 0.000000 13 O 1.408234 2.624524 0.000000 14 C 3.856421 4.499867 3.543650 0.000000 15 H 4.217133 5.115806 3.675103 1.080443 0.000000 16 H 4.469070 4.957810 4.046996 1.080617 1.800856 17 C 4.275493 3.933032 4.601910 2.942332 4.022208 18 H 4.671708 4.542906 4.675501 2.701080 3.723055 19 H 4.903785 4.270190 5.371246 4.022430 5.102383 16 17 18 19 16 H 0.000000 17 C 2.700892 0.000000 18 H 2.084739 1.080304 0.000000 19 H 3.723783 1.080280 1.801103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151557 0.8711868 0.7822072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9846504620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111079149952E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446126 -0.000101062 0.000327448 2 6 0.000384982 -0.000087130 0.000279040 3 6 0.000457831 -0.000099080 0.000331080 4 6 0.000497064 -0.000106474 0.000373364 5 1 0.000039975 -0.000008666 0.000029756 6 1 0.000050815 -0.000007774 0.000038442 7 6 0.000296091 -0.000074932 0.000204301 8 6 0.000298613 -0.000079698 0.000201142 9 1 0.000044770 -0.000008138 0.000034974 10 1 0.000030590 -0.000007066 0.000022220 11 16 -0.001394669 0.000329216 -0.001157232 12 8 -0.001163396 0.000266528 -0.000881983 13 8 -0.000378199 0.000134295 -0.000051314 14 6 0.000206734 -0.000060738 0.000125016 15 1 0.000017112 -0.000004687 0.000010104 16 1 0.000010805 -0.000004604 0.000005881 17 6 0.000142364 -0.000066753 0.000099016 18 1 0.000000065 -0.000007599 0.000000148 19 1 0.000012327 -0.000005638 0.000008598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394669 RMS 0.000360694 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003049982 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.84810 # 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 -0.067570 -1.308891 1.709667 2 6 0 0.104592 0.026740 1.759462 3 6 0 1.434321 -1.529803 -0.196700 4 6 0 0.620920 -2.111336 0.705968 5 1 0 -0.716557 -1.833551 2.409321 6 1 0 0.444580 -3.185428 0.715248 7 6 0 0.999546 0.737812 0.829165 8 6 0 1.668530 -0.074763 -0.221421 9 1 0 1.945934 -2.115095 -0.961867 10 1 0 -0.397391 0.639690 2.508980 11 16 0 -1.803009 0.205774 -0.661774 12 8 0 -1.299219 -0.726829 -1.588322 13 8 0 -1.984677 1.599917 -0.584562 14 6 0 1.185895 2.062506 0.953516 15 1 0 0.697082 2.664023 1.706232 16 1 0 1.831672 2.640394 0.307965 17 6 0 2.446536 0.467092 -1.173173 18 1 0 2.648889 1.525291 -1.252649 19 1 0 2.930711 -0.113362 -1.944946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436948 2.831533 0.000000 4 C 1.457858 2.438814 1.347075 0.000000 5 H 1.089022 2.134780 3.392622 2.183443 0.000000 6 H 2.184619 3.394702 2.133619 1.088511 2.458799 7 C 2.470428 1.473777 2.526560 2.876835 3.471860 8 C 2.875102 2.525886 1.473976 2.470862 3.962673 9 H 3.441113 3.922198 1.090778 2.130105 4.305001 10 H 2.131818 1.090628 3.922062 3.443247 2.495741 11 S 3.306009 3.087617 3.702543 3.621484 3.843287 12 O 3.568262 3.707588 3.170744 3.296598 4.188733 13 O 4.171325 3.512034 4.651358 4.714658 4.728655 14 C 3.675494 2.441948 3.780131 4.219174 4.573615 15 H 4.045831 2.703541 4.663994 4.879588 4.766643 16 H 4.600950 3.452656 4.219374 4.919681 5.561057 17 C 4.217299 3.778751 2.442471 3.675912 5.303997 18 H 4.918033 4.218046 3.453085 4.601509 6.001506 19 H 4.875980 4.661461 2.702194 4.044054 5.934750 6 7 8 9 10 6 H 0.000000 7 C 3.963935 0.000000 8 C 3.471546 1.487128 0.000000 9 H 2.492467 3.498932 2.188188 0.000000 10 H 4.307890 2.186970 3.497650 5.012663 0.000000 11 S 4.295125 3.218738 3.510583 4.419396 3.495386 12 O 3.793676 3.643315 3.331838 3.584794 4.412318 13 O 5.521805 3.412835 4.035139 5.421566 3.607148 14 C 5.305387 1.343504 2.486228 4.658186 2.636412 15 H 5.938172 2.137994 3.487192 5.614121 2.437252 16 H 6.002508 2.141004 2.771091 4.923434 3.716988 17 C 4.573277 2.485242 1.343404 2.638739 4.655745 18 H 5.560797 2.770271 2.141193 3.719019 4.920768 19 H 4.763934 3.485626 2.136617 2.437860 5.610776 11 12 13 14 15 11 S 0.000000 12 O 1.407851 0.000000 13 O 1.408048 2.625097 0.000000 14 C 3.871713 4.518531 3.554181 0.000000 15 H 4.230945 5.131976 3.684005 1.080436 0.000000 16 H 4.480923 4.973588 4.055085 1.080610 1.800834 17 C 4.288175 3.953287 4.611443 2.942340 4.022197 18 H 4.680774 4.557662 4.682077 2.701132 3.723068 19 H 4.914925 4.289037 5.380243 4.022421 5.102359 16 17 18 19 16 H 0.000000 17 C 2.700939 0.000000 18 H 2.084902 1.080300 0.000000 19 H 3.723798 1.080272 1.801078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2135041 0.8624994 0.7759087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5161984302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112940287225E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424209 -0.000092681 0.000315449 2 6 0.000370182 -0.000080193 0.000270923 3 6 0.000399216 -0.000086980 0.000291101 4 6 0.000450333 -0.000095016 0.000340299 5 1 0.000038952 -0.000007976 0.000029316 6 1 0.000045543 -0.000006891 0.000034523 7 6 0.000277701 -0.000068033 0.000193616 8 6 0.000269836 -0.000071383 0.000183950 9 1 0.000037726 -0.000007253 0.000029104 10 1 0.000030454 -0.000006554 0.000022498 11 16 -0.001315548 0.000297311 -0.001082555 12 8 -0.001049064 0.000248405 -0.000807197 13 8 -0.000354389 0.000115049 -0.000064050 14 6 0.000197255 -0.000055327 0.000120573 15 1 0.000017059 -0.000004304 0.000010304 16 1 0.000009746 -0.000004278 0.000005460 17 6 0.000137392 -0.000061936 0.000097060 18 1 0.000002073 -0.000006723 0.000001570 19 1 0.000011320 -0.000005236 0.000008054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315548 RMS 0.000334086 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003008939 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.15323 # 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 -0.057691 -1.310922 1.717093 2 6 0 0.113314 0.024826 1.765906 3 6 0 1.443186 -1.531800 -0.190134 4 6 0 0.631167 -2.113431 0.713656 5 1 0 -0.705598 -1.835760 2.417578 6 1 0 0.456770 -3.187840 0.724631 7 6 0 1.005958 0.736199 0.833673 8 6 0 1.674568 -0.076398 -0.217110 9 1 0 1.955863 -2.117299 -0.954419 10 1 0 -0.388779 0.637832 2.515270 11 16 0 -1.814478 0.208174 -0.671117 12 8 0 -1.316977 -0.722778 -1.602371 13 8 0 -1.990918 1.602335 -0.585743 14 6 0 1.190490 2.061294 0.956350 15 1 0 0.701920 2.662851 1.709183 16 1 0 1.834489 2.639477 0.309302 17 6 0 2.449827 0.465695 -1.170971 18 1 0 2.649969 1.524177 -1.252200 19 1 0 2.933825 -0.114814 -1.942802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436993 2.831561 0.000000 4 C 1.457886 2.438758 1.347036 0.000000 5 H 1.088998 2.134730 3.392614 2.183436 0.000000 6 H 2.184599 3.394619 2.133607 1.088527 2.458718 7 C 2.470320 1.473744 2.526493 2.876675 3.471765 8 C 2.875050 2.525888 1.473927 2.470731 3.962591 9 H 3.441166 3.922226 1.090770 2.130097 4.304998 10 H 2.131747 1.090605 3.922067 3.443188 2.495711 11 S 3.331291 3.112729 3.724410 3.645356 3.866176 12 O 3.598689 3.734961 3.204283 3.330640 4.215745 13 O 4.186584 3.527971 4.666088 4.729765 4.742624 14 C 3.675395 2.441903 3.780028 4.219013 4.573551 15 H 4.045731 2.703489 4.663901 4.879441 4.766595 16 H 4.600856 3.452613 4.219254 4.919514 5.560991 17 C 4.217219 3.778744 2.442408 3.675763 5.303875 18 H 4.917917 4.218013 3.453014 4.601341 6.001356 19 H 4.875928 4.661469 2.702165 4.043943 5.934641 6 7 8 9 10 6 H 0.000000 7 C 3.963783 0.000000 8 C 3.471452 1.487110 0.000000 9 H 2.492499 3.498863 2.188156 0.000000 10 H 4.307796 2.186946 3.497631 5.012667 0.000000 11 S 4.317359 3.240071 3.529950 4.438869 3.517142 12 O 3.825918 3.668644 3.359479 3.616077 4.434837 13 O 5.536609 3.427272 4.048434 5.435870 3.621243 14 C 5.305229 1.343495 2.486175 4.658055 2.636392 15 H 5.938015 2.137977 3.487138 5.613998 2.437233 16 H 6.002352 2.141004 2.771040 4.923275 3.716961 17 C 4.573172 2.485263 1.343408 2.638703 4.655716 18 H 5.560673 2.770298 2.141182 3.718978 4.920714 19 H 4.763873 3.485643 2.136637 2.437879 5.610755 11 12 13 14 15 11 S 0.000000 12 O 1.407627 0.000000 13 O 1.407873 2.625620 0.000000 14 C 3.887485 4.537125 3.565116 0.000000 15 H 4.245413 5.148283 3.693610 1.080429 0.000000 16 H 4.493041 4.989087 4.063312 1.080603 1.800812 17 C 4.301217 3.973335 4.621110 2.942340 4.022183 18 H 4.690502 4.572536 4.689147 2.701161 3.723071 19 H 4.926245 4.307532 5.389184 4.022406 5.102334 16 17 18 19 16 H 0.000000 17 C 2.700959 0.000000 18 H 2.084992 1.080296 0.000000 19 H 3.723793 1.080263 1.801054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118581 0.8538667 0.7696286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0505229902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114658621999E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403515 -0.000084985 0.000304182 2 6 0.000358241 -0.000073824 0.000264921 3 6 0.000346344 -0.000076367 0.000255581 4 6 0.000406352 -0.000084306 0.000309395 5 1 0.000037961 -0.000007309 0.000028794 6 1 0.000040501 -0.000006143 0.000030825 7 6 0.000261363 -0.000061725 0.000184643 8 6 0.000243962 -0.000063859 0.000168909 9 1 0.000031393 -0.000006451 0.000024033 10 1 0.000030647 -0.000006102 0.000022978 11 16 -0.001239101 0.000268342 -0.001014321 12 8 -0.000946548 0.000231115 -0.000741226 13 8 -0.000332642 0.000097665 -0.000074632 14 6 0.000187113 -0.000050127 0.000115559 15 1 0.000016878 -0.000003928 0.000010354 16 1 0.000008464 -0.000004000 0.000004963 17 6 0.000131595 -0.000057262 0.000094781 18 1 0.000003722 -0.000005902 0.000002766 19 1 0.000010241 -0.000004832 0.000007493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239101 RMS 0.000309895 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003013563 at pt 95 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.45836 # 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 -0.047528 -1.312936 1.724833 2 6 0 0.122453 0.022912 1.772743 3 6 0 1.451487 -1.533680 -0.183927 4 6 0 0.641129 -2.115441 0.721219 5 1 0 -0.694094 -1.837970 2.426373 6 1 0 0.468437 -3.190123 0.733701 7 6 0 1.012494 0.734614 0.838324 8 6 0 1.680476 -0.077981 -0.212837 9 1 0 1.964700 -2.119313 -0.947741 10 1 0 -0.379396 0.635927 2.522230 11 16 0 -1.826136 0.210482 -0.680598 12 8 0 -1.334313 -0.718689 -1.616324 13 8 0 -1.997256 1.604625 -0.587203 14 6 0 1.195186 2.060115 0.959281 15 1 0 0.707069 2.661689 1.712380 16 1 0 1.837176 2.638619 0.310535 17 6 0 2.453217 0.464302 -1.168638 18 1 0 2.651533 1.523010 -1.251338 19 1 0 2.936859 -0.116245 -1.940650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437035 2.831585 0.000000 4 C 1.457911 2.438704 1.347002 0.000000 5 H 1.088976 2.134681 3.392607 2.183429 0.000000 6 H 2.184581 3.394541 2.133596 1.088541 2.458644 7 C 2.470224 1.473714 2.526435 2.876532 3.471676 8 C 2.875008 2.525895 1.473883 2.470616 3.962521 9 H 3.441214 3.922249 1.090763 2.130090 4.304995 10 H 2.131677 1.090582 3.922068 3.443129 2.495675 11 S 3.357134 3.138641 3.745878 3.669115 3.889852 12 O 3.629363 3.762701 3.236767 3.364134 4.243357 13 O 4.202274 3.544620 4.680323 4.744674 4.757240 14 C 3.675307 2.441859 3.779945 4.218877 4.573490 15 H 4.045642 2.703436 4.663825 4.879315 4.766548 16 H 4.600775 3.452572 4.219163 4.919377 5.560931 17 C 4.217164 3.778757 2.442345 3.675635 5.303784 18 H 4.917836 4.218011 3.452945 4.601198 6.001248 19 H 4.875900 4.661495 2.702134 4.043848 5.934564 6 7 8 9 10 6 H 0.000000 7 C 3.963648 0.000000 8 C 3.471368 1.487095 0.000000 9 H 2.492526 3.498803 2.188127 0.000000 10 H 4.307704 2.186924 3.497617 5.012667 0.000000 11 S 4.339288 3.261849 3.549414 4.457550 3.540080 12 O 3.857527 3.693900 3.386626 3.645853 4.458081 13 O 5.551039 3.442040 4.061653 5.449293 3.636539 14 C 5.305097 1.343488 2.486126 4.657951 2.636367 15 H 5.937884 2.137961 3.487087 5.613899 2.437206 16 H 6.002229 2.141003 2.770991 4.923153 3.716928 17 C 4.573081 2.485286 1.343412 2.638657 4.655712 18 H 5.560567 2.770326 2.141170 3.718928 4.920697 19 H 4.763821 3.485662 2.136656 2.437877 5.610758 11 12 13 14 15 11 S 0.000000 12 O 1.407420 0.000000 13 O 1.407707 2.626094 0.000000 14 C 3.903682 4.555641 3.576419 0.000000 15 H 4.260503 5.164733 3.703895 1.080420 0.000000 16 H 4.505336 5.004263 4.071602 1.080596 1.800789 17 C 4.314565 3.993154 4.630886 2.942329 4.022164 18 H 4.700851 4.587527 4.696699 2.701160 3.723058 19 H 4.937672 4.325626 5.398027 4.022383 5.102304 16 17 18 19 16 H 0.000000 17 C 2.700947 0.000000 18 H 2.084997 1.080292 0.000000 19 H 3.723764 1.080254 1.801032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2102104 0.8453016 0.7633788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5879259609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116248438383E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384216 -0.000077996 0.000293646 2 6 0.000348212 -0.000067914 0.000260194 3 6 0.000298568 -0.000067020 0.000223984 4 6 0.000365422 -0.000074347 0.000280916 5 1 0.000037050 -0.000006671 0.000028204 6 1 0.000035765 -0.000005498 0.000027407 7 6 0.000246541 -0.000055940 0.000176905 8 6 0.000220516 -0.000057052 0.000155642 9 1 0.000025659 -0.000005693 0.000019670 10 1 0.000031043 -0.000005719 0.000023491 11 16 -0.001164865 0.000241924 -0.000951731 12 8 -0.000855299 0.000214848 -0.000683221 13 8 -0.000312784 0.000082028 -0.000083218 14 6 0.000176688 -0.000045217 0.000110271 15 1 0.000016609 -0.000003569 0.000010285 16 1 0.000007043 -0.000003789 0.000004475 17 6 0.000125385 -0.000052794 0.000092350 18 1 0.000005081 -0.000005151 0.000003773 19 1 0.000009151 -0.000004430 0.000006958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164865 RMS 0.000287879 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003069831 at pt 95 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.76348 # 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 -0.037086 -1.314927 1.732892 2 6 0 0.132037 0.021000 1.780007 3 6 0 1.459194 -1.535442 -0.178089 4 6 0 0.650763 -2.117357 0.728635 5 1 0 -0.682042 -1.840177 2.435719 6 1 0 0.479506 -3.192266 0.742416 7 6 0 1.019155 0.733062 0.843129 8 6 0 1.686240 -0.079511 -0.208599 9 1 0 1.972404 -2.121139 -0.941845 10 1 0 -0.369169 0.633973 2.529924 11 16 0 -1.837935 0.212694 -0.690209 12 8 0 -1.351231 -0.714574 -1.630206 13 8 0 -2.003690 1.606778 -0.588937 14 6 0 1.199957 2.058978 0.962294 15 1 0 0.712502 2.660549 1.715811 16 1 0 1.839673 2.637833 0.311628 17 6 0 2.456685 0.462919 -1.166176 18 1 0 2.653572 1.521797 -1.250063 19 1 0 2.939778 -0.117647 -1.938504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437073 2.831606 0.000000 4 C 1.457931 2.438653 1.346972 0.000000 5 H 1.088954 2.134634 3.392601 2.183422 0.000000 6 H 2.184563 3.394467 2.133585 1.088553 2.458580 7 C 2.470138 1.473686 2.526386 2.876406 3.471595 8 C 2.874977 2.525907 1.473844 2.470514 3.962464 9 H 3.441257 3.922268 1.090757 2.130084 4.304993 10 H 2.131608 1.090560 3.922067 3.443069 2.495633 11 S 3.383504 3.165360 3.766869 3.692678 3.914306 12 O 3.660305 3.790872 3.268173 3.397045 4.271597 13 O 4.218386 3.562011 4.694028 4.759338 4.772503 14 C 3.675232 2.441816 3.779885 4.218766 4.573435 15 H 4.045563 2.703383 4.663769 4.879213 4.766503 16 H 4.600709 3.452531 4.219101 4.919272 5.560879 17 C 4.217134 3.778792 2.442284 3.675526 5.303725 18 H 4.917790 4.218039 3.452879 4.601080 6.001181 19 H 4.875895 4.661540 2.702098 4.043769 5.934519 6 7 8 9 10 6 H 0.000000 7 C 3.963529 0.000000 8 C 3.471294 1.487081 0.000000 9 H 2.492548 3.498754 2.188101 0.000000 10 H 4.307615 2.186903 3.497611 5.012664 0.000000 11 S 4.360814 3.284033 3.568913 4.475353 3.564268 12 O 3.888431 3.719109 3.413284 3.674074 4.482155 13 O 5.565032 3.457136 4.074778 5.461798 3.653122 14 C 5.304994 1.343482 2.486081 4.657875 2.636335 15 H 5.937780 2.137947 3.487040 5.613825 2.437171 16 H 6.002140 2.141003 2.770945 4.923071 3.716891 17 C 4.573001 2.485311 1.343416 2.638600 4.655734 18 H 5.560479 2.770356 2.141160 3.718866 4.920722 19 H 4.763775 3.485682 2.136676 2.437852 5.610786 11 12 13 14 15 11 S 0.000000 12 O 1.407232 0.000000 13 O 1.407551 2.626522 0.000000 14 C 3.920244 4.574080 3.588057 0.000000 15 H 4.276173 5.181340 3.714835 1.080411 0.000000 16 H 4.517718 5.019086 4.079894 1.080590 1.800766 17 C 4.328154 4.012734 4.640750 2.942303 4.022138 18 H 4.711775 4.602642 4.704721 2.701126 3.723026 19 H 4.949132 4.343286 5.406741 4.022350 5.102269 16 17 18 19 16 H 0.000000 17 C 2.700899 0.000000 18 H 2.084910 1.080288 0.000000 19 H 3.723708 1.080244 1.801011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085556 0.8368177 0.7571714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1287620286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117722633103E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366300 -0.000071680 0.000283719 2 6 0.000339348 -0.000062414 0.000256071 3 6 0.000255372 -0.000058771 0.000195881 4 6 0.000327678 -0.000065116 0.000254953 5 1 0.000036245 -0.000006065 0.000027544 6 1 0.000031375 -0.000004914 0.000024301 7 6 0.000232828 -0.000050621 0.000170036 8 6 0.000199144 -0.000050918 0.000143834 9 1 0.000020441 -0.000004943 0.000015958 10 1 0.000031552 -0.000005414 0.000023911 11 16 -0.001092394 0.000217718 -0.000893972 12 8 -0.000774594 0.000199745 -0.000632257 13 8 -0.000294674 0.000068013 -0.000089993 14 6 0.000166220 -0.000040641 0.000104897 15 1 0.000016291 -0.000003235 0.000010121 16 1 0.000005541 -0.000003664 0.000004046 17 6 0.000119037 -0.000048562 0.000089849 18 1 0.000006205 -0.000004489 0.000004629 19 1 0.000008086 -0.000004028 0.000006471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092394 RMS 0.000267783 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003185440 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.06861 # 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 -0.026371 -1.316889 1.741276 2 6 0 0.142085 0.019091 1.787717 3 6 0 1.466276 -1.537081 -0.172626 4 6 0 0.660032 -2.119175 0.735890 5 1 0 -0.669438 -1.842373 2.445625 6 1 0 0.489923 -3.194263 0.750747 7 6 0 1.025936 0.731545 0.848092 8 6 0 1.691847 -0.080984 -0.204396 9 1 0 1.978939 -2.122778 -0.936744 10 1 0 -0.358050 0.631969 2.538395 11 16 0 -1.849818 0.214804 -0.699937 12 8 0 -1.367746 -0.710443 -1.644044 13 8 0 -2.010219 1.608784 -0.590935 14 6 0 1.204774 2.057890 0.965377 15 1 0 0.718198 2.659437 1.719467 16 1 0 1.841931 2.637129 0.312554 17 6 0 2.460214 0.461552 -1.163587 18 1 0 2.656077 1.520545 -1.248373 19 1 0 2.942559 -0.119015 -1.936371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347359 0.000000 3 C 2.437109 2.831625 0.000000 4 C 1.457948 2.438605 1.346946 0.000000 5 H 1.088934 2.134587 3.392597 2.183416 0.000000 6 H 2.184546 3.394399 2.133573 1.088564 2.458523 7 C 2.470063 1.473661 2.526348 2.876296 3.471521 8 C 2.874956 2.525924 1.473809 2.470426 3.962420 9 H 3.441296 3.922285 1.090752 2.130078 4.304992 10 H 2.131539 1.090538 3.922064 3.443009 2.495584 11 S 3.410361 3.192868 3.787300 3.715967 3.939522 12 O 3.691539 3.819528 3.298497 3.429358 4.300499 13 O 4.234906 3.580157 4.707173 4.773719 4.788410 14 C 3.675170 2.441772 3.779849 4.218683 4.573386 15 H 4.045494 2.703329 4.663733 4.879133 4.766459 16 H 4.600658 3.452492 4.219070 4.919200 5.560837 17 C 4.217130 3.778848 2.442223 3.675435 5.303698 18 H 4.917780 4.218099 3.452816 4.600984 6.001157 19 H 4.875913 4.661604 2.702058 4.043704 5.934507 6 7 8 9 10 6 H 0.000000 7 C 3.963427 0.000000 8 C 3.471229 1.487069 0.000000 9 H 2.492565 3.498716 2.188076 0.000000 10 H 4.307528 2.186883 3.497611 5.012658 0.000000 11 S 4.381850 3.306565 3.588377 4.492188 3.589735 12 O 3.918587 3.744300 3.439465 3.700711 4.507145 13 O 5.578538 3.472547 4.087790 5.473347 3.671041 14 C 5.304921 1.343477 2.486039 4.657830 2.636296 15 H 5.937704 2.137934 3.486997 5.613778 2.437125 16 H 6.002089 2.141004 2.770902 4.923030 3.716847 17 C 4.572932 2.485338 1.343421 2.638531 4.655785 18 H 5.560406 2.770388 2.141149 3.718793 4.920787 19 H 4.763736 3.485704 2.136694 2.437802 5.610840 11 12 13 14 15 11 S 0.000000 12 O 1.407059 0.000000 13 O 1.407406 2.626905 0.000000 14 C 3.937102 4.592451 3.599998 0.000000 15 H 4.292371 5.198121 3.726404 1.080401 0.000000 16 H 4.530100 5.033541 4.088135 1.080585 1.800743 17 C 4.341917 4.032083 4.650683 2.942263 4.022104 18 H 4.723223 4.617902 4.713209 2.701057 3.722972 19 H 4.960553 4.360501 5.415302 4.022307 5.102227 16 17 18 19 16 H 0.000000 17 C 2.700815 0.000000 18 H 2.084727 1.080285 0.000000 19 H 3.723624 1.080236 1.800991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068904 0.8284281 0.7510182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6734131951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119092627095E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.92D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349660 -0.000066017 0.000274206 2 6 0.000331083 -0.000057256 0.000252035 3 6 0.000216361 -0.000051480 0.000170934 4 6 0.000293081 -0.000056556 0.000231462 5 1 0.000035542 -0.000005493 0.000026790 6 1 0.000027346 -0.000004362 0.000021519 7 6 0.000219925 -0.000045745 0.000163760 8 6 0.000179565 -0.000045398 0.000133236 9 1 0.000015675 -0.000004171 0.000012851 10 1 0.000032108 -0.000005203 0.000024143 11 16 -0.001021333 0.000195408 -0.000840212 12 8 -0.000703551 0.000185867 -0.000587421 13 8 -0.000278176 0.000055544 -0.000095152 14 6 0.000155861 -0.000036428 0.000099546 15 1 0.000015934 -0.000002933 0.000009873 16 1 0.000004002 -0.000003626 0.000003714 17 6 0.000112725 -0.000044590 0.000087330 18 1 0.000007128 -0.000003936 0.000005345 19 1 0.000007064 -0.000003627 0.000006041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021333 RMS 0.000249352 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003366779 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.37373 # 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 -0.015390 -1.318818 1.749985 2 6 0 0.152601 0.017190 1.795879 3 6 0 1.472712 -1.538598 -0.167543 4 6 0 0.668912 -2.120889 0.742976 5 1 0 -0.656283 -1.844554 2.456096 6 1 0 0.499650 -3.196109 0.758682 7 6 0 1.032824 0.730068 0.853212 8 6 0 1.697281 -0.082397 -0.200229 9 1 0 1.984278 -2.124230 -0.932440 10 1 0 -0.346012 0.629918 2.547662 11 16 0 -1.861725 0.216810 -0.709763 12 8 0 -1.383884 -0.706305 -1.657869 13 8 0 -2.016845 1.610637 -0.593187 14 6 0 1.209614 2.056856 0.968520 15 1 0 0.724132 2.658361 1.723334 16 1 0 1.843909 2.636513 0.313293 17 6 0 2.463792 0.460204 -1.160876 18 1 0 2.659040 1.519258 -1.246270 19 1 0 2.945181 -0.120346 -1.934256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437142 2.831642 0.000000 4 C 1.457963 2.438558 1.346923 0.000000 5 H 1.088914 2.134542 3.392596 2.183411 0.000000 6 H 2.184530 3.394336 2.133562 1.088574 2.458474 7 C 2.469997 1.473638 2.526318 2.876202 3.471454 8 C 2.874946 2.525946 1.473777 2.470350 3.962388 9 H 3.441331 3.922301 1.090748 2.130074 4.304991 10 H 2.131471 1.090517 3.922060 3.442950 2.495529 11 S 3.437655 3.221118 3.807089 3.738905 3.965473 12 O 3.723093 3.848715 3.327751 3.461080 4.330095 13 O 4.251822 3.599056 4.719731 4.787788 4.804956 14 C 3.675119 2.441729 3.779835 4.218624 4.573342 15 H 4.045436 2.703274 4.663716 4.879076 4.766417 16 H 4.600621 3.452454 4.219068 4.919158 5.560802 17 C 4.217152 3.778924 2.442163 3.675362 5.303702 18 H 4.917804 4.218189 3.452754 4.600911 6.001176 19 H 4.875956 4.661687 2.702014 4.043655 5.934528 6 7 8 9 10 6 H 0.000000 7 C 3.963341 0.000000 8 C 3.471172 1.487058 0.000000 9 H 2.492576 3.498690 2.188054 0.000000 10 H 4.307444 2.186865 3.497620 5.012653 0.000000 11 S 4.402322 3.329375 3.607725 4.507970 3.616471 12 O 3.947980 3.769505 3.465192 3.725758 4.533118 13 O 5.591521 3.488259 4.100673 5.483913 3.690315 14 C 5.304878 1.343473 2.486001 4.657814 2.636250 15 H 5.937656 2.137923 3.486957 5.613757 2.437069 16 H 6.002073 2.141006 2.770862 4.923030 3.716797 17 C 4.572874 2.485366 1.343427 2.638449 4.655862 18 H 5.560350 2.770420 2.141140 3.718709 4.920893 19 H 4.763702 3.485727 2.136713 2.437729 5.610921 11 12 13 14 15 11 S 0.000000 12 O 1.406903 0.000000 13 O 1.407269 2.627244 0.000000 14 C 3.954179 4.610772 3.612212 0.000000 15 H 4.309036 5.215097 3.738576 1.080390 0.000000 16 H 4.542393 5.047629 4.096284 1.080580 1.800720 17 C 4.355783 4.051217 4.660673 2.942208 4.022061 18 H 4.735138 4.633334 4.722157 2.700952 3.722898 19 H 4.971861 4.377276 5.423695 4.022252 5.102179 16 17 18 19 16 H 0.000000 17 C 2.700694 0.000000 18 H 2.084450 1.080282 0.000000 19 H 3.723512 1.080227 1.800973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2052141 0.8201457 0.7449296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2222605226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120368337383E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334103 -0.000060951 0.000264881 2 6 0.000322987 -0.000052422 0.000247705 3 6 0.000181207 -0.000045030 0.000148849 4 6 0.000261496 -0.000048612 0.000210306 5 1 0.000034926 -0.000004950 0.000025922 6 1 0.000023677 -0.000003814 0.000019058 7 6 0.000207606 -0.000041269 0.000157866 8 6 0.000161601 -0.000040465 0.000123649 9 1 0.000011317 -0.000003356 0.000010318 10 1 0.000032660 -0.000005088 0.000024122 11 16 -0.000951361 0.000174739 -0.000789698 12 8 -0.000641237 0.000173223 -0.000547799 13 8 -0.000263175 0.000044538 -0.000098884 14 6 0.000145691 -0.000032587 0.000094265 15 1 0.000015551 -0.000002662 0.000009548 16 1 0.000002455 -0.000003682 0.000003492 17 6 0.000106520 -0.000040882 0.000084785 18 1 0.000007873 -0.000003505 0.000005941 19 1 0.000006103 -0.000003224 0.000005673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951361 RMS 0.000232339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003635900 at pt 191 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.67885 # 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 -0.004151 -1.320711 1.759016 2 6 0 0.163580 0.015299 1.804491 3 6 0 1.478486 -1.539989 -0.162837 4 6 0 0.677384 -2.122497 0.749888 5 1 0 -0.642578 -1.846719 2.467127 6 1 0 0.508665 -3.197803 0.766216 7 6 0 1.039805 0.728632 0.858484 8 6 0 1.702530 -0.083749 -0.196099 9 1 0 1.988406 -2.125496 -0.928924 10 1 0 -0.333049 0.627821 2.557724 11 16 0 -1.873590 0.218707 -0.719667 12 8 0 -1.399684 -0.702166 -1.671712 13 8 0 -2.023571 1.612330 -0.595681 14 6 0 1.214451 2.055881 0.971714 15 1 0 0.730278 2.657325 1.727400 16 1 0 1.845575 2.635989 0.313836 17 6 0 2.467404 0.458877 -1.158043 18 1 0 2.662448 1.517941 -1.243759 19 1 0 2.947634 -0.121637 -1.932159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437173 2.831657 0.000000 4 C 1.457975 2.438515 1.346903 0.000000 5 H 1.088896 2.134499 3.392596 2.183407 0.000000 6 H 2.184515 3.394278 2.133550 1.088584 2.458432 7 C 2.469941 1.473616 2.526298 2.876123 3.471394 8 C 2.874945 2.525973 1.473750 2.470285 3.962369 9 H 3.441364 3.922315 1.090746 2.130070 4.304992 10 H 2.131404 1.090497 3.922055 3.442891 2.495468 11 S 3.465325 3.250048 3.826158 3.761423 3.992121 12 O 3.754997 3.878471 3.355967 3.492234 4.360413 13 O 4.269120 3.618697 4.731689 4.801526 4.822132 14 C 3.675079 2.441685 3.779842 4.218589 4.573303 15 H 4.045387 2.703219 4.663717 4.879040 4.766376 16 H 4.600598 3.452416 4.219095 4.919146 5.560776 17 C 4.217197 3.779018 2.442102 3.675305 5.303737 18 H 4.917861 4.218306 3.452694 4.600859 6.001234 19 H 4.876021 4.661787 2.701966 4.043618 5.934580 6 7 8 9 10 6 H 0.000000 7 C 3.963271 0.000000 8 C 3.471123 1.487048 0.000000 9 H 2.492584 3.498674 2.188033 0.000000 10 H 4.307364 2.186849 3.497636 5.012647 0.000000 11 S 4.422163 3.352381 3.626877 4.522620 3.644439 12 O 3.976619 3.794757 3.490502 3.749234 4.560121 13 O 5.603960 3.504254 4.113415 5.493483 3.710942 14 C 5.304862 1.343470 2.485966 4.657827 2.636198 15 H 5.937635 2.137915 3.486920 5.613762 2.437004 16 H 6.002091 2.141008 2.770825 4.923067 3.716743 17 C 4.572827 2.485395 1.343433 2.638356 4.655965 18 H 5.560308 2.770452 2.141132 3.718614 4.921036 19 H 4.763674 3.485750 2.136731 2.437632 5.611026 11 12 13 14 15 11 S 0.000000 12 O 1.406763 0.000000 13 O 1.407143 2.627540 0.000000 14 C 3.971395 4.629063 3.624673 0.000000 15 H 4.326098 5.232292 3.751321 1.080379 0.000000 16 H 4.554510 5.061362 4.104314 1.080577 1.800696 17 C 4.369678 4.070166 4.670714 2.942138 4.022010 18 H 4.747454 4.648971 4.731563 2.700814 3.722803 19 H 4.982987 4.393634 5.431914 4.022187 5.102124 16 17 18 19 16 H 0.000000 17 C 2.700539 0.000000 18 H 2.084086 1.080280 0.000000 19 H 3.723375 1.080219 1.800956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2035281 0.8119819 0.7389150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7756571897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000562 -0.000124 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121558219217E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319395 -0.000056445 0.000255509 2 6 0.000314746 -0.000047884 0.000242824 3 6 0.000149629 -0.000039320 0.000129370 4 6 0.000232749 -0.000041224 0.000191314 5 1 0.000034382 -0.000004433 0.000024922 6 1 0.000020350 -0.000003251 0.000016899 7 6 0.000195716 -0.000037160 0.000152175 8 6 0.000145086 -0.000036077 0.000114907 9 1 0.000007329 -0.000002481 0.000008322 10 1 0.000033169 -0.000005071 0.000023809 11 16 -0.000882246 0.000155461 -0.000741779 12 8 -0.000586694 0.000161807 -0.000512513 13 8 -0.000249560 0.000034920 -0.000101372 14 6 0.000135741 -0.000029116 0.000089065 15 1 0.000015146 -0.000002427 0.000009153 16 1 0.000000926 -0.000003824 0.000003397 17 6 0.000100475 -0.000037447 0.000082204 18 1 0.000008451 -0.000003203 0.000006425 19 1 0.000005210 -0.000002824 0.000005369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882246 RMS 0.000216523 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004034459 at pt 191 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.98397 # 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 0.007334 -1.322565 1.768360 2 6 0 0.175010 0.013420 1.813540 3 6 0 1.483591 -1.541257 -0.158502 4 6 0 0.685438 -2.123998 0.756628 5 1 0 -0.628332 -1.848864 2.478709 6 1 0 0.516958 -3.199344 0.773355 7 6 0 1.046865 0.727240 0.863901 8 6 0 1.707582 -0.085039 -0.192008 9 1 0 1.991321 -2.126580 -0.926181 10 1 0 -0.319171 0.625683 2.568566 11 16 0 -1.885343 0.220495 -0.729623 12 8 0 -1.415191 -0.698027 -1.685607 13 8 0 -2.030407 1.613859 -0.598407 14 6 0 1.219263 2.054966 0.974950 15 1 0 0.736610 2.656333 1.731653 16 1 0 1.846904 2.635558 0.314177 17 6 0 2.471041 0.457573 -1.155092 18 1 0 2.666288 1.516595 -1.240850 19 1 0 2.949909 -0.122889 -1.930079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437203 2.831670 0.000000 4 C 1.457985 2.438474 1.346885 0.000000 5 H 1.088879 2.134457 3.392598 2.183404 0.000000 6 H 2.184502 3.394225 2.133539 1.088593 2.458397 7 C 2.469893 1.473596 2.526285 2.876056 3.471340 8 C 2.874953 2.526004 1.473725 2.470231 3.962360 9 H 3.441394 3.922328 1.090744 2.130066 4.304995 10 H 2.131338 1.090479 3.922050 3.442833 2.495403 11 S 3.493305 3.279575 3.844433 3.783452 4.019417 12 O 3.787283 3.908826 3.383197 3.522861 4.391480 13 O 4.286789 3.639060 4.743043 4.814926 4.839928 14 C 3.675049 2.441641 3.779868 4.218575 4.573269 15 H 4.045345 2.703163 4.663735 4.879022 4.766336 16 H 4.600587 3.452380 4.219147 4.919160 5.560758 17 C 4.217264 3.779128 2.442042 3.675264 5.303798 18 H 4.917947 4.218447 3.452637 4.600826 6.001328 19 H 4.876107 4.661902 2.701914 4.043595 5.934662 6 7 8 9 10 6 H 0.000000 7 C 3.963214 0.000000 8 C 3.471081 1.487040 0.000000 9 H 2.492587 3.498668 2.188014 0.000000 10 H 4.307287 2.186836 3.497659 5.012641 0.000000 11 S 4.441317 3.375493 3.645750 4.536069 3.673571 12 O 4.004532 3.820091 3.515437 3.771182 4.588186 13 O 5.615846 3.520518 4.126012 5.502056 3.732900 14 C 5.304870 1.343469 2.485934 4.657864 2.636142 15 H 5.937637 2.137908 3.486887 5.613790 2.436932 16 H 6.002140 2.141012 2.770791 4.923139 3.716685 17 C 4.572788 2.485424 1.343439 2.638253 4.656090 18 H 5.560280 2.770484 2.141125 3.718510 4.921212 19 H 4.763652 3.485774 2.136750 2.437516 5.611154 11 12 13 14 15 11 S 0.000000 12 O 1.406638 0.000000 13 O 1.407026 2.627796 0.000000 14 C 3.988663 4.647352 3.637360 0.000000 15 H 4.343480 5.249727 3.764614 1.080368 0.000000 16 H 4.566368 5.074759 4.112204 1.080574 1.800673 17 C 4.383528 4.088968 4.680805 2.942056 4.021951 18 H 4.760102 4.664850 4.741427 2.700646 3.722691 19 H 4.993864 4.409609 5.439963 4.022112 5.102063 16 17 18 19 16 H 0.000000 17 C 2.700355 0.000000 18 H 2.083645 1.080279 0.000000 19 H 3.723216 1.080211 1.800940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018360 0.8039463 0.7329823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3339114262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122669376953E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305336 -0.000052441 0.000245925 2 6 0.000306138 -0.000043616 0.000237201 3 6 0.000121380 -0.000034266 0.000112271 4 6 0.000206614 -0.000034347 0.000174257 5 1 0.000033877 -0.000003940 0.000023772 6 1 0.000017348 -0.000002664 0.000015023 7 6 0.000184152 -0.000033408 0.000146586 8 6 0.000129893 -0.000032195 0.000106874 9 1 0.000003692 -0.000001544 0.000006829 10 1 0.000033605 -0.000005148 0.000023192 11 16 -0.000813899 0.000137369 -0.000695907 12 8 -0.000538958 0.000151561 -0.000480785 13 8 -0.000237204 0.000026643 -0.000102781 14 6 0.000126024 -0.000025998 0.000083942 15 1 0.000014714 -0.000002223 0.000008691 16 1 -0.000000570 -0.000004047 0.000003418 17 6 0.000094593 -0.000034275 0.000079568 18 1 0.000008880 -0.000003036 0.000006806 19 1 0.000004385 -0.000002425 0.000005121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813899 RMS 0.000201714 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004663042 at pt 25 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.28909 # 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 0.019055 -1.324379 1.778005 2 6 0 0.186873 0.011555 1.823007 3 6 0 1.488026 -1.542401 -0.154528 4 6 0 0.693070 -2.125391 0.763200 5 1 0 -0.613558 -1.850989 2.490821 6 1 0 0.524529 -3.200733 0.780111 7 6 0 1.053987 0.725895 0.869453 8 6 0 1.712429 -0.086267 -0.187957 9 1 0 1.993033 -2.127484 -0.924183 10 1 0 -0.304396 0.623507 2.580158 11 16 0 -1.896917 0.222174 -0.739603 12 8 0 -1.430457 -0.693888 -1.699586 13 8 0 -2.037365 1.615222 -0.601354 14 6 0 1.224029 2.054113 0.978218 15 1 0 0.743100 2.655387 1.736075 16 1 0 1.847875 2.635220 0.314315 17 6 0 2.474693 0.456290 -1.152028 18 1 0 2.670544 1.515218 -1.237553 19 1 0 2.952005 -0.124104 -1.928014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437230 2.831681 0.000000 4 C 1.457994 2.438435 1.346869 0.000000 5 H 1.088863 2.134417 3.392602 2.183403 0.000000 6 H 2.184491 3.394177 2.133528 1.088601 2.458369 7 C 2.469853 1.473578 2.526280 2.876001 3.471292 8 C 2.874969 2.526038 1.473703 2.470186 3.962362 9 H 3.441422 3.922340 1.090744 2.130063 4.304999 10 H 2.131274 1.090462 3.922045 3.442777 2.495334 11 S 3.521522 3.309609 3.861849 3.804932 4.047302 12 O 3.819979 3.939806 3.409505 3.553010 4.423315 13 O 4.304818 3.660123 4.753800 4.827987 4.858331 14 C 3.675028 2.441599 3.779910 4.218578 4.573239 15 H 4.045310 2.703108 4.663766 4.879019 4.766296 16 H 4.600586 3.452346 4.219220 4.919195 5.560746 17 C 4.217349 3.779251 2.441984 3.675235 5.303883 18 H 4.918058 4.218608 3.452582 4.600809 6.001453 19 H 4.876211 4.662030 2.701861 4.043584 5.934768 6 7 8 9 10 6 H 0.000000 7 C 3.963170 0.000000 8 C 3.471046 1.487033 0.000000 9 H 2.492586 3.498672 2.187997 0.000000 10 H 4.307214 2.186824 3.497688 5.012637 0.000000 11 S 4.459733 3.398622 3.664264 4.548260 3.703782 12 O 4.031766 3.845544 3.540051 3.791666 4.617331 13 O 5.627181 3.537037 4.138468 5.509644 3.756154 14 C 5.304899 1.343469 2.485906 4.657923 2.636082 15 H 5.937658 2.137902 3.486856 5.613836 2.436854 16 H 6.002212 2.141018 2.770760 4.923240 3.716625 17 C 4.572759 2.485453 1.343446 2.638143 4.656233 18 H 5.560265 2.770516 2.141119 3.718400 4.921416 19 H 4.763636 3.485799 2.136768 2.437383 5.611300 11 12 13 14 15 11 S 0.000000 12 O 1.406528 0.000000 13 O 1.406919 2.628011 0.000000 14 C 4.005897 4.665666 3.650254 0.000000 15 H 4.361101 5.267425 3.778425 1.080357 0.000000 16 H 4.577882 5.087850 4.119943 1.080572 1.800649 17 C 4.397258 4.107667 4.690952 2.941963 4.021888 18 H 4.773009 4.681008 4.751753 2.700454 3.722565 19 H 5.004426 4.425247 5.447852 4.022029 5.101998 16 17 18 19 16 H 0.000000 17 C 2.700147 0.000000 18 H 2.083142 1.080278 0.000000 19 H 3.723038 1.080204 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001431 0.7960474 0.7271376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8972812301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123707731036E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291725 -0.000048902 0.000235979 2 6 0.000297043 -0.000039603 0.000230765 3 6 0.000096227 -0.000029792 0.000097327 4 6 0.000182879 -0.000027933 0.000158942 5 1 0.000033392 -0.000003467 0.000022468 6 1 0.000014644 -0.000002050 0.000013401 7 6 0.000172838 -0.000029969 0.000141013 8 6 0.000115929 -0.000028783 0.000099436 9 1 0.000000383 -0.000000547 0.000005793 10 1 0.000033943 -0.000005308 0.000022271 11 16 -0.000746325 0.000120320 -0.000651704 12 8 -0.000497132 0.000142417 -0.000451903 13 8 -0.000225993 0.000019626 -0.000103261 14 6 0.000116537 -0.000023223 0.000078876 15 1 0.000014260 -0.000002051 0.000008170 16 1 -0.000002018 -0.000004343 0.000003552 17 6 0.000088877 -0.000031363 0.000076865 18 1 0.000009161 -0.000002998 0.000007088 19 1 0.000003630 -0.000002032 0.000004922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746325 RMS 0.000187761 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005555661 at pt 34 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.59422 # 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 0.030997 -1.326153 1.787935 2 6 0 0.199150 0.009706 1.832869 3 6 0 1.491797 -1.543422 -0.150899 4 6 0 0.700279 -2.126677 0.769608 5 1 0 -0.598271 -1.853094 2.503439 6 1 0 0.531385 -3.201972 0.786501 7 6 0 1.061155 0.724595 0.875128 8 6 0 1.717066 -0.087434 -0.183947 9 1 0 1.993563 -2.128210 -0.922896 10 1 0 -0.288754 0.621295 2.592463 11 16 0 -1.908242 0.223742 -0.749580 12 8 0 -1.445539 -0.689748 -1.713682 13 8 0 -2.044460 1.616418 -0.604512 14 6 0 1.228726 2.053321 0.981509 15 1 0 0.749718 2.654488 1.740651 16 1 0 1.848470 2.634972 0.314252 17 6 0 2.478352 0.455028 -1.148853 18 1 0 2.675199 1.513810 -1.233885 19 1 0 2.953922 -0.125285 -1.925961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437257 2.831692 0.000000 4 C 1.458001 2.438398 1.346855 0.000000 5 H 1.088849 2.134378 3.392608 2.183403 0.000000 6 H 2.184481 3.394134 2.133518 1.088610 2.458347 7 C 2.469819 1.473562 2.526280 2.875955 3.471249 8 C 2.874991 2.526074 1.473683 2.470149 3.962371 9 H 3.441449 3.922352 1.090746 2.130060 4.305005 10 H 2.131211 1.090447 3.922040 3.442722 2.495262 11 S 3.549901 3.340052 3.878344 3.825805 4.075709 12 O 3.853114 3.971431 3.434967 3.582741 4.455934 13 O 4.323198 3.681865 4.763976 4.840719 4.877329 14 C 3.675013 2.441557 3.779963 4.218595 4.573212 15 H 4.045281 2.703054 4.663807 4.879027 4.766258 16 H 4.600593 3.452314 4.219308 4.919247 5.560739 17 C 4.217449 3.779383 2.441926 3.675219 5.303987 18 H 4.918189 4.218782 3.452530 4.600808 6.001603 19 H 4.876330 4.662166 2.701808 4.043583 5.934895 6 7 8 9 10 6 H 0.000000 7 C 3.963136 0.000000 8 C 3.471017 1.487028 0.000000 9 H 2.492583 3.498682 2.187982 0.000000 10 H 4.307145 2.186815 3.497722 5.012634 0.000000 11 S 4.477370 3.421673 3.682340 4.559144 3.734975 12 O 4.058376 3.871153 3.564400 3.810766 4.647567 13 O 5.637977 3.553804 4.150791 5.516271 3.780664 14 C 5.304943 1.343469 2.485879 4.657998 2.636022 15 H 5.937693 2.137898 3.486829 5.613897 2.436777 16 H 6.002304 2.141025 2.770733 4.923361 3.716566 17 C 4.572737 2.485481 1.343453 2.638028 4.656390 18 H 5.560260 2.770548 2.141114 3.718286 4.921639 19 H 4.763626 3.485824 2.136787 2.437239 5.611460 11 12 13 14 15 11 S 0.000000 12 O 1.406432 0.000000 13 O 1.406822 2.628188 0.000000 14 C 4.023008 4.684035 3.663344 0.000000 15 H 4.378873 5.285404 3.792731 1.080346 0.000000 16 H 4.588971 5.100665 4.127528 1.080571 1.800626 17 C 4.410795 4.126314 4.701166 2.941862 4.021820 18 H 4.786100 4.697484 4.762543 2.700246 3.722431 19 H 5.014611 4.440601 5.455601 4.021941 5.101931 16 17 18 19 16 H 0.000000 17 C 2.699923 0.000000 18 H 2.082598 1.080277 0.000000 19 H 3.722848 1.080197 1.800913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984562 0.7882915 0.7213858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4659748447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124678223149E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278429 -0.000045777 0.000225602 2 6 0.000287400 -0.000035828 0.000223497 3 6 0.000073941 -0.000025830 0.000084330 4 6 0.000161325 -0.000021953 0.000145160 5 1 0.000032904 -0.000003015 0.000021015 6 1 0.000012219 -0.000001410 0.000012009 7 6 0.000161741 -0.000026821 0.000135404 8 6 0.000103103 -0.000025802 0.000092520 9 1 -0.000002605 0.000000502 0.000005174 10 1 0.000034176 -0.000005546 0.000021065 11 16 -0.000679670 0.000104180 -0.000608968 12 8 -0.000460383 0.000134326 -0.000425223 13 8 -0.000215795 0.000013785 -0.000102949 14 6 0.000107278 -0.000020775 0.000073864 15 1 0.000013777 -0.000001906 0.000007590 16 1 -0.000003407 -0.000004704 0.000003791 17 6 0.000083314 -0.000028700 0.000074075 18 1 0.000009311 -0.000003081 0.000007283 19 1 0.000002942 -0.000001645 0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679670 RMS 0.000174552 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006752229 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.89934 # 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 0.043146 -1.327887 1.798132 2 6 0 0.211818 0.007874 1.843099 3 6 0 1.494914 -1.544324 -0.147599 4 6 0 0.707069 -2.127857 0.775861 5 1 0 -0.582492 -1.855181 2.516533 6 1 0 0.537537 -3.203064 0.792544 7 6 0 1.068351 0.723343 0.880917 8 6 0 1.721488 -0.088541 -0.179976 9 1 0 1.992938 -2.128762 -0.922282 10 1 0 -0.272274 0.619050 2.605440 11 16 0 -1.919250 0.225202 -0.759523 12 8 0 -1.460495 -0.685602 -1.727925 13 8 0 -2.051713 1.617450 -0.607874 14 6 0 1.233333 2.052590 0.984816 15 1 0 0.756434 2.653637 1.745363 16 1 0 1.848674 2.634811 0.313992 17 6 0 2.482010 0.453781 -1.145573 18 1 0 2.680232 1.512366 -1.229862 19 1 0 2.955660 -0.126436 -1.923915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.437282 2.831701 0.000000 4 C 1.458007 2.438364 1.346843 0.000000 5 H 1.088836 2.134342 3.392616 2.183406 0.000000 6 H 2.184472 3.394095 2.133508 1.088618 2.458331 7 C 2.469792 1.473547 2.526284 2.875917 3.471212 8 C 2.875017 2.526111 1.473665 2.470118 3.962387 9 H 3.441474 3.922364 1.090748 2.130058 4.305013 10 H 2.131150 1.090433 3.922035 3.442670 2.495188 11 S 3.578363 3.370805 3.893865 3.846016 4.104566 12 O 3.886714 4.003717 3.459664 3.612115 4.489346 13 O 4.341925 3.704265 4.773597 4.853136 4.896907 14 C 3.675004 2.441518 3.780023 4.218620 4.573189 15 H 4.045256 2.703003 4.663854 4.879043 4.766222 16 H 4.600607 3.452285 4.219406 4.919309 5.560737 17 C 4.217558 3.779519 2.441871 3.675211 5.304102 18 H 4.918334 4.218964 3.452482 4.600817 6.001768 19 H 4.876459 4.662307 2.701756 4.043592 5.935037 6 7 8 9 10 6 H 0.000000 7 C 3.963110 0.000000 8 C 3.470993 1.487023 0.000000 9 H 2.492578 3.498698 2.187968 0.000000 10 H 4.307081 2.186809 3.497759 5.012632 0.000000 11 S 4.494187 3.444553 3.699903 4.568681 3.767044 12 O 4.084423 3.896953 3.588543 3.828573 4.678893 13 O 5.648251 3.570816 4.162998 5.521971 3.806388 14 C 5.304997 1.343470 2.485856 4.658082 2.635965 15 H 5.937738 2.137896 3.486804 5.613966 2.436702 16 H 6.002406 2.141033 2.770709 4.923496 3.716510 17 C 4.572722 2.485509 1.343459 2.637912 4.656554 18 H 5.560265 2.770578 2.141110 3.718171 4.921874 19 H 4.763623 3.485848 2.136805 2.437090 5.611628 11 12 13 14 15 11 S 0.000000 12 O 1.406350 0.000000 13 O 1.406733 2.628327 0.000000 14 C 4.039906 4.702485 3.676620 0.000000 15 H 4.396708 5.303680 3.807506 1.080335 0.000000 16 H 4.599555 5.113235 4.134959 1.080570 1.800602 17 C 4.424067 4.144957 4.711464 2.941758 4.021752 18 H 4.799296 4.714314 4.773806 2.700029 3.722293 19 H 5.024361 4.455727 5.463231 4.021850 5.101863 16 17 18 19 16 H 0.000000 17 C 2.699692 0.000000 18 H 2.082032 1.080277 0.000000 19 H 3.722651 1.080191 1.800901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967830 0.7806841 0.7157307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0401672385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000539 -0.000102 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125585035840E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265358 -0.000043028 0.000214778 2 6 0.000277223 -0.000032279 0.000215435 3 6 0.000054300 -0.000022330 0.000073085 4 6 0.000141764 -0.000016378 0.000132740 5 1 0.000032399 -0.000002586 0.000019424 6 1 0.000010046 -0.000000749 0.000010821 7 6 0.000150861 -0.000023939 0.000129762 8 6 0.000091332 -0.000023207 0.000086046 9 1 -0.000005285 0.000001591 0.000004909 10 1 0.000034295 -0.000005849 0.000019595 11 16 -0.000614201 0.000088853 -0.000567636 12 8 -0.000427956 0.000127231 -0.000400205 13 8 -0.000206480 0.000009030 -0.000101969 14 6 0.000098248 -0.000018637 0.000068893 15 1 0.000013269 -0.000001785 0.000006963 16 1 -0.000004736 -0.000005120 0.000004120 17 6 0.000077909 -0.000026276 0.000071205 18 1 0.000009337 -0.000003274 0.000007394 19 1 0.000002318 -0.000001268 0.000004640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614201 RMS 0.000162018 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008288043 at pt 34 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.20447 # 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 0.055489 -1.329582 1.808578 2 6 0 0.224856 0.006057 1.853672 3 6 0 1.497388 -1.545108 -0.144608 4 6 0 0.713444 -2.128934 0.781964 5 1 0 -0.566240 -1.857252 2.530072 6 1 0 0.542999 -3.204010 0.798259 7 6 0 1.075562 0.722135 0.886806 8 6 0 1.725694 -0.089591 -0.176046 9 1 0 1.991188 -2.129142 -0.922300 10 1 0 -0.254991 0.616772 2.619044 11 16 0 -1.929876 0.226555 -0.769405 12 8 0 -1.475380 -0.681444 -1.742339 13 8 0 -2.059147 1.618319 -0.611435 14 6 0 1.237829 2.051918 0.988127 15 1 0 0.763216 2.652834 1.750192 16 1 0 1.848471 2.634735 0.313537 17 6 0 2.485660 0.452548 -1.142192 18 1 0 2.685625 1.510883 -1.225501 19 1 0 2.957225 -0.127563 -1.921872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437306 2.831709 0.000000 4 C 1.458013 2.438331 1.346833 0.000000 5 H 1.088824 2.134308 3.392626 2.183411 0.000000 6 H 2.184466 3.394060 2.133498 1.088626 2.458321 7 C 2.469768 1.473533 2.526291 2.875885 3.471178 8 C 2.875047 2.526147 1.473650 2.470092 3.962407 9 H 3.441499 3.922375 1.090751 2.130058 4.305024 10 H 2.131091 1.090422 3.922031 3.442619 2.495113 11 S 3.606831 3.401768 3.908362 3.865515 4.133800 12 O 3.920798 4.036676 3.483678 3.641193 4.523556 13 O 4.360994 3.727306 4.782692 4.865257 4.917055 14 C 3.674998 2.441481 3.780087 4.218649 4.573168 15 H 4.045235 2.702956 4.663904 4.879062 4.766188 16 H 4.600624 3.452259 4.219507 4.919375 5.560738 17 C 4.217672 3.779655 2.441820 3.675210 5.304224 18 H 4.918485 4.219147 3.452437 4.600835 6.001941 19 H 4.876594 4.662448 2.701707 4.043608 5.935186 6 7 8 9 10 6 H 0.000000 7 C 3.963090 0.000000 8 C 3.470972 1.487019 0.000000 9 H 2.492572 3.498717 2.187956 0.000000 10 H 4.307020 2.186806 3.497797 5.012632 0.000000 11 S 4.510150 3.467174 3.716882 4.576836 3.799881 12 O 4.109968 3.922977 3.612539 3.845177 4.711303 13 O 5.658027 3.588073 4.175110 5.526782 3.833284 14 C 5.305056 1.343472 2.485834 4.658169 2.635914 15 H 5.937786 2.137894 3.486782 5.614038 2.436636 16 H 6.002513 2.141042 2.770688 4.923635 3.716461 17 C 4.572713 2.485535 1.343465 2.637798 4.656718 18 H 5.560277 2.770608 2.141107 3.718059 4.922112 19 H 4.763625 3.485873 2.136824 2.436943 5.611798 11 12 13 14 15 11 S 0.000000 12 O 1.406281 0.000000 13 O 1.406654 2.628429 0.000000 14 C 4.056504 4.721040 3.690076 0.000000 15 H 4.414515 5.322264 3.822725 1.080324 0.000000 16 H 4.609555 5.125588 4.142239 1.080570 1.800579 17 C 4.437003 4.163647 4.721863 2.941653 4.021686 18 H 4.812523 4.731531 4.785549 2.699812 3.722158 19 H 5.033619 4.470682 5.470770 4.021759 5.101797 16 17 18 19 16 H 0.000000 17 C 2.699462 0.000000 18 H 2.081468 1.080278 0.000000 19 H 3.722455 1.080186 1.800890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1951321 0.7732294 0.7101753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6200182937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000532 -0.000097 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126431805081E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252471 -0.000040629 0.000203541 2 6 0.000266594 -0.000028951 0.000206685 3 6 0.000037087 -0.000019235 0.000063394 4 6 0.000124024 -0.000011187 0.000121519 5 1 0.000031869 -0.000002173 0.000017706 6 1 0.000008102 -0.000000070 0.000009811 7 6 0.000140202 -0.000021298 0.000124085 8 6 0.000080555 -0.000020965 0.000079971 9 1 -0.000007679 0.000002706 0.000004977 10 1 0.000034303 -0.000006211 0.000017893 11 16 -0.000550274 0.000074307 -0.000527817 12 8 -0.000399188 0.000121071 -0.000376368 13 8 -0.000197921 0.000005241 -0.000100420 14 6 0.000089454 -0.000016794 0.000063962 15 1 0.000012737 -0.000001687 0.000006300 16 1 -0.000006001 -0.000005589 0.000004530 17 6 0.000072654 -0.000024071 0.000068253 18 1 0.000009253 -0.000003563 0.000007432 19 1 0.000001757 -0.000000902 0.000004547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550274 RMS 0.000150127 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010194087 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.50959 # 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 0.068012 -1.331241 1.819251 2 6 0 0.238242 0.004254 1.864560 3 6 0 1.499235 -1.545777 -0.141910 4 6 0 0.719409 -2.129908 0.787926 5 1 0 -0.549537 -1.859310 2.544020 6 1 0 0.547785 -3.204814 0.803667 7 6 0 1.082772 0.720973 0.892785 8 6 0 1.729682 -0.090585 -0.172155 9 1 0 1.988347 -2.129353 -0.922905 10 1 0 -0.236935 0.614461 2.633229 11 16 0 -1.940056 0.227803 -0.779198 12 8 0 -1.490247 -0.677269 -1.756945 13 8 0 -2.066783 1.619032 -0.615190 14 6 0 1.242193 2.051302 0.991435 15 1 0 0.770031 2.652078 1.755118 16 1 0 1.847843 2.634738 0.312890 17 6 0 2.489296 0.451323 -1.138715 18 1 0 2.691358 1.509355 -1.220822 19 1 0 2.958618 -0.128671 -1.919828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437330 2.831717 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 1.088813 2.134276 3.392637 2.183418 0.000000 6 H 2.184461 3.394028 2.133490 1.088635 2.458317 7 C 2.469749 1.473521 2.526299 2.875856 3.471148 8 C 2.875078 2.526182 1.473636 2.470070 3.962428 9 H 3.441525 3.922386 1.090755 2.130058 4.305038 10 H 2.131035 1.090411 3.922028 3.442571 2.495039 11 S 3.635229 3.432843 3.921791 3.884254 4.163335 12 O 3.955379 4.070312 3.507085 3.670028 4.558558 13 O 4.380406 3.750974 4.791293 4.877104 4.937762 14 C 3.674993 2.441448 3.780147 4.218677 4.573150 15 H 4.045216 2.702915 4.663950 4.879079 4.766156 16 H 4.600642 3.452237 4.219606 4.919438 5.560741 17 C 4.217785 3.779785 2.441771 3.675214 5.304344 18 H 4.918635 4.219323 3.452396 4.600857 6.002111 19 H 4.876729 4.662586 2.701663 4.043629 5.935335 6 7 8 9 10 6 H 0.000000 7 C 3.963074 0.000000 8 C 3.470955 1.487016 0.000000 9 H 2.492567 3.498737 2.187946 0.000000 10 H 4.306964 2.186805 3.497835 5.012633 0.000000 11 S 4.525226 3.489446 3.733209 4.583578 3.833377 12 O 4.135069 3.949250 3.636440 3.860672 4.744784 13 O 5.667328 3.605578 4.187149 5.530747 3.861311 14 C 5.305112 1.343474 2.485814 4.658253 2.635872 15 H 5.937831 2.137894 3.486762 5.614106 2.436584 16 H 6.002615 2.141053 2.770671 4.923769 3.716422 17 C 4.572708 2.485560 1.343471 2.637691 4.656878 18 H 5.560293 2.770637 2.141105 3.717954 4.922341 19 H 4.763633 3.485897 2.136842 2.436804 5.611963 11 12 13 14 15 11 S 0.000000 12 O 1.406225 0.000000 13 O 1.406583 2.628496 0.000000 14 C 4.072714 4.739717 3.703703 0.000000 15 H 4.432205 5.341160 3.838366 1.080315 0.000000 16 H 4.618893 5.137747 4.149372 1.080570 1.800555 17 C 4.449536 4.182427 4.732386 2.941553 4.021624 18 H 4.825702 4.749165 4.797783 2.699604 3.722032 19 H 5.042332 4.485520 5.478247 4.021672 5.101735 16 17 18 19 16 H 0.000000 17 C 2.699244 0.000000 18 H 2.080931 1.080279 0.000000 19 H 3.722268 1.080182 1.800880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1935125 0.7659313 0.7047221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2056941830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000523 -0.000093 0.000478 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127221807305E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.77D-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 0.000239787 -0.000038550 0.000191966 2 6 0.000255601 -0.000025835 0.000197356 3 6 0.000022092 -0.000016505 0.000055085 4 6 0.000107949 -0.000006355 0.000111371 5 1 0.000031313 -0.000001782 0.000015886 6 1 0.000006372 0.000000620 0.000008961 7 6 0.000129801 -0.000018878 0.000118411 8 6 0.000070697 -0.000019045 0.000074250 9 1 -0.000009796 0.000003840 0.000005320 10 1 0.000034214 -0.000006622 0.000015990 11 16 -0.000488353 0.000060528 -0.000489720 12 8 -0.000373486 0.000115811 -0.000353305 13 8 -0.000189977 0.000002278 -0.000098398 14 6 0.000080918 -0.000015238 0.000059091 15 1 0.000012183 -0.000001606 0.000005602 16 1 -0.000007203 -0.000006104 0.000005011 17 6 0.000067563 -0.000022069 0.000065242 18 1 0.000009074 -0.000003937 0.000007406 19 1 0.000001252 -0.000000550 0.000004473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489720 RMS 0.000138873 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012507789 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.81471 # 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 0.080699 -1.332866 1.830129 2 6 0 0.251956 0.002464 1.875736 3 6 0 1.500468 -1.546332 -0.139484 4 6 0 0.724968 -2.130783 0.793751 5 1 0 -0.532405 -1.861359 2.558341 6 1 0 0.551907 -3.205477 0.808786 7 6 0 1.089967 0.719853 0.898841 8 6 0 1.733450 -0.091528 -0.168304 9 1 0 1.984449 -2.129397 -0.924058 10 1 0 -0.218139 0.612114 2.647950 11 16 0 -1.949732 0.228949 -0.788878 12 8 0 -1.505140 -0.673071 -1.771753 13 8 0 -2.074644 1.619592 -0.619134 14 6 0 1.246400 2.050741 0.994727 15 1 0 0.776847 2.651367 1.760121 16 1 0 1.846771 2.634817 0.312052 17 6 0 2.492912 0.450102 -1.135147 18 1 0 2.697409 1.507777 -1.215841 19 1 0 2.959844 -0.129765 -1.917780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437353 2.831724 0.000000 4 C 1.458024 2.438272 1.346815 0.000000 5 H 1.088804 2.134246 3.392650 2.183427 0.000000 6 H 2.184457 3.394000 2.133483 1.088644 2.458319 7 C 2.469731 1.473510 2.526307 2.875829 3.471121 8 C 2.875107 2.526214 1.473623 2.470050 3.962448 9 H 3.441551 3.922398 1.090760 2.130061 4.305055 10 H 2.130981 1.090403 3.922026 3.442526 2.494967 11 S 3.663484 3.463942 3.934109 3.902188 4.193099 12 O 3.990460 4.104621 3.529953 3.698665 4.594339 13 O 4.400159 3.775255 4.799434 4.888700 4.959018 14 C 3.674990 2.441421 3.780201 4.218699 4.573134 15 H 4.045198 2.702881 4.663990 4.879089 4.766129 16 H 4.600660 3.452220 4.219694 4.919493 5.560745 17 C 4.217891 3.779904 2.441728 3.675219 5.304455 18 H 4.918776 4.219485 3.452361 4.600880 6.002268 19 H 4.876859 4.662714 2.701625 4.043655 5.935477 6 7 8 9 10 6 H 0.000000 7 C 3.963059 0.000000 8 C 3.470941 1.487014 0.000000 9 H 2.492563 3.498755 2.187938 0.000000 10 H 4.306913 2.186808 3.497871 5.012636 0.000000 11 S 4.539385 3.511289 3.748819 4.588883 3.867431 12 O 4.159773 3.975789 3.660288 3.875139 4.779315 13 O 5.676180 3.623333 4.199138 5.533907 3.890432 14 C 5.305160 1.343476 2.485795 4.658326 2.635843 15 H 5.937866 2.137894 3.486744 5.614162 2.436552 16 H 6.002704 2.141065 2.770657 4.923886 3.716396 17 C 4.572705 2.485584 1.343477 2.637595 4.657023 18 H 5.560311 2.770664 2.141104 3.717860 4.922552 19 H 4.763647 3.485922 2.136860 2.436680 5.612117 11 12 13 14 15 11 S 0.000000 12 O 1.406181 0.000000 13 O 1.406522 2.628530 0.000000 14 C 4.088451 4.758523 3.717496 0.000000 15 H 4.449689 5.360363 3.854402 1.080306 0.000000 16 H 4.627492 5.149726 4.156355 1.080571 1.800532 17 C 4.461602 4.201334 4.743053 2.941462 4.021570 18 H 4.838762 4.767238 4.810515 2.699417 3.721923 19 H 5.050449 4.500288 5.485691 4.021591 5.101679 16 17 18 19 16 H 0.000000 17 C 2.699048 0.000000 18 H 2.080448 1.080281 0.000000 19 H 3.722096 1.080179 1.800870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919337 0.7587933 0.6993735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7973902951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000514 -0.000088 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127958106749E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227342 -0.000036769 0.000180148 2 6 0.000244386 -0.000022932 0.000187597 3 6 0.000009107 -0.000014101 0.000047989 4 6 0.000093411 -0.000001868 0.000102202 5 1 0.000030736 -0.000001414 0.000013986 6 1 0.000004837 0.000001316 0.000008250 7 6 0.000119694 -0.000016646 0.000112777 8 6 0.000061713 -0.000017410 0.000068855 9 1 -0.000011658 0.000004980 0.000005896 10 1 0.000034036 -0.000007080 0.000013919 11 16 -0.000428923 0.000047573 -0.000453614 12 8 -0.000350336 0.000111387 -0.000330696 13 8 -0.000182527 -0.000000024 -0.000095979 14 6 0.000072663 -0.000013958 0.000054290 15 1 0.000011616 -0.000001543 0.000004887 16 1 -0.000008345 -0.000006664 0.000005559 17 6 0.000062640 -0.000020256 0.000062195 18 1 0.000008808 -0.000004382 0.000007322 19 1 0.000000800 -0.000000212 0.000004417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453614 RMS 0.000128270 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015269280 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.11984 # 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 0.093538 -1.334460 1.841192 2 6 0 0.265980 0.000682 1.887173 3 6 0 1.501100 -1.546776 -0.137315 4 6 0 0.730128 -2.131560 0.799445 5 1 0 -0.514863 -1.863403 2.573000 6 1 0 0.555380 -3.206002 0.813633 7 6 0 1.097132 0.718774 0.904964 8 6 0 1.736998 -0.092422 -0.164493 9 1 0 1.979524 -2.129274 -0.925717 10 1 0 -0.198629 0.609729 2.663165 11 16 0 -1.958850 0.229999 -0.798423 12 8 0 -1.520097 -0.668848 -1.786767 13 8 0 -2.082752 1.620006 -0.623264 14 6 0 1.250428 2.050231 0.997994 15 1 0 0.783628 2.650699 1.765182 16 1 0 1.845235 2.634966 0.311025 17 6 0 2.496501 0.448880 -1.131493 18 1 0 2.703760 1.506140 -1.210579 19 1 0 2.960906 -0.130852 -1.915726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437376 2.831732 0.000000 4 C 1.458030 2.438245 1.346808 0.000000 5 H 1.088796 2.134219 3.392664 2.183439 0.000000 6 H 2.184456 3.393975 2.133476 1.088653 2.458326 7 C 2.469715 1.473501 2.526313 2.875801 3.471097 8 C 2.875134 2.526242 1.473613 2.470031 3.962465 9 H 3.441578 3.922409 1.090766 2.130066 4.305075 10 H 2.130931 1.090396 3.922026 3.442485 2.494898 11 S 3.691530 3.494979 3.945282 3.919279 4.223023 12 O 4.026033 4.139587 3.552335 3.727135 4.630877 13 O 4.420255 3.800138 4.807147 4.900066 4.980815 14 C 3.674984 2.441399 3.780241 4.218709 4.573120 15 H 4.045181 2.702856 4.664018 4.879089 4.766106 16 H 4.600674 3.452209 4.219764 4.919532 5.560749 17 C 4.217984 3.780007 2.441691 3.675224 5.304549 18 H 4.918900 4.219626 3.452330 4.600900 6.002402 19 H 4.876977 4.662829 2.701596 4.043682 5.935602 6 7 8 9 10 6 H 0.000000 7 C 3.963043 0.000000 8 C 3.470928 1.487012 0.000000 9 H 2.492562 3.498769 2.187932 0.000000 10 H 4.306867 2.186815 3.497902 5.012640 0.000000 11 S 4.552601 3.532627 3.763657 4.592729 3.901943 12 O 4.184117 4.002599 3.684116 3.888650 4.814865 13 O 5.684608 3.641341 4.211101 5.536305 3.920611 14 C 5.305193 1.343477 2.485777 4.658380 2.635832 15 H 5.937886 2.137895 3.486728 5.614200 2.436547 16 H 6.002771 2.141078 2.770646 4.923977 3.716387 17 C 4.572705 2.485606 1.343481 2.637515 4.657149 18 H 5.560329 2.770690 2.141103 3.717782 4.922734 19 H 4.763666 3.485945 2.136877 2.436580 5.612252 11 12 13 14 15 11 S 0.000000 12 O 1.406148 0.000000 13 O 1.406468 2.628531 0.000000 14 C 4.103635 4.777456 3.731442 0.000000 15 H 4.466883 5.379859 3.870806 1.080297 0.000000 16 H 4.635278 5.161529 4.163187 1.080573 1.800509 17 C 4.473142 4.220398 4.753883 2.941384 4.021526 18 H 4.851633 4.785764 4.823755 2.699259 3.721838 19 H 5.057922 4.515026 5.493128 4.021520 5.101632 16 17 18 19 16 H 0.000000 17 C 2.698885 0.000000 18 H 2.080046 1.080283 0.000000 19 H 3.721947 1.080177 1.800861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1904054 0.7518188 0.6941317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3953410325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000504 -0.000084 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128643658193E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215210 -0.000035267 0.000168214 2 6 0.000233086 -0.000020230 0.000177547 3 6 -0.000002059 -0.000011987 0.000041959 4 6 0.000080299 0.000002291 0.000093913 5 1 0.000030143 -0.000001067 0.000012024 6 1 0.000003476 0.000002017 0.000007662 7 6 0.000109932 -0.000014597 0.000107238 8 6 0.000053539 -0.000016034 0.000063773 9 1 -0.000013286 0.000006120 0.000006667 10 1 0.000033789 -0.000007579 0.000011708 11 16 -0.000372500 0.000035534 -0.000419785 12 8 -0.000329283 0.000107733 -0.000308292 13 8 -0.000175444 -0.000001848 -0.000093242 14 6 0.000064721 -0.000012944 0.000049587 15 1 0.000011040 -0.000001493 0.000004162 16 1 -0.000009433 -0.000007266 0.000006165 17 6 0.000057904 -0.000018609 0.000059132 18 1 0.000008469 -0.000004887 0.000007194 19 1 0.000000397 0.000000113 0.000004374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419785 RMS 0.000118344 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018521304 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.42496 # 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 0.106517 -1.336028 1.852418 2 6 0 0.280297 -0.001095 1.898847 3 6 0 1.501145 -1.547111 -0.135388 4 6 0 0.734891 -2.132242 0.805012 5 1 0 -0.496931 -1.865451 2.587961 6 1 0 0.558213 -3.206391 0.818221 7 6 0 1.104254 0.717733 0.911142 8 6 0 1.740324 -0.093269 -0.160723 9 1 0 1.973603 -2.128984 -0.927846 10 1 0 -0.178433 0.607300 2.678830 11 16 0 -1.967364 0.230959 -0.807816 12 8 0 -1.535143 -0.664597 -1.801977 13 8 0 -2.091125 1.620283 -0.627574 14 6 0 1.254251 2.049769 1.001224 15 1 0 0.790339 2.650071 1.770281 16 1 0 1.843211 2.635183 0.309807 17 6 0 2.500057 0.447651 -1.127761 18 1 0 2.710391 1.504440 -1.205051 19 1 0 2.961807 -0.131936 -1.913664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831740 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 1.088789 2.134194 3.392680 2.183454 0.000000 6 H 2.184457 3.393952 2.133472 1.088662 2.458338 7 C 2.469699 1.473492 2.526315 2.875769 3.471074 8 C 2.875155 2.526263 1.473603 2.470010 3.962474 9 H 3.441607 3.922422 1.090771 2.130073 4.305100 10 H 2.130886 1.090390 3.922026 3.442447 2.494833 11 S 3.719311 3.525883 3.955281 3.935494 4.253047 12 O 4.062077 4.175183 3.574268 3.755453 4.668136 13 O 4.440694 3.825612 4.814461 4.911223 5.003145 14 C 3.674975 2.441384 3.780263 4.218702 4.573108 15 H 4.045163 2.702842 4.664028 4.879072 4.766089 16 H 4.600681 3.452203 4.219809 4.919547 5.560751 17 C 4.218058 3.780088 2.441660 3.675224 5.304617 18 H 4.918997 4.219736 3.452306 4.600914 6.002500 19 H 4.877078 4.662924 2.701577 4.043708 5.935703 6 7 8 9 10 6 H 0.000000 7 C 3.963022 0.000000 8 C 3.470915 1.487012 0.000000 9 H 2.492566 3.498777 2.187929 0.000000 10 H 4.306825 2.186825 3.497926 5.012646 0.000000 11 S 4.564856 3.553393 3.777672 4.595102 3.936827 12 O 4.208122 4.029673 3.707939 3.901260 4.851393 13 O 5.692635 3.659602 4.223057 5.537976 3.951814 14 C 5.305202 1.343478 2.485759 4.658407 2.635842 15 H 5.937882 2.137895 3.486713 5.614212 2.436575 16 H 6.002806 2.141092 2.770637 4.924030 3.716399 17 C 4.572705 2.485626 1.343484 2.637456 4.657245 18 H 5.560344 2.770714 2.141103 3.717724 4.922874 19 H 4.763689 3.485968 2.136894 2.436511 5.612359 11 12 13 14 15 11 S 0.000000 12 O 1.406126 0.000000 13 O 1.406423 2.628501 0.000000 14 C 4.118191 4.796502 3.745528 0.000000 15 H 4.483706 5.399622 3.887545 1.080290 0.000000 16 H 4.642182 5.173147 4.169857 1.080575 1.800486 17 C 4.484102 4.239634 4.764893 2.941325 4.021497 18 H 4.864251 4.804747 4.837505 2.699144 3.721784 19 H 5.064713 4.529764 5.500584 4.021462 5.101597 16 17 18 19 16 H 0.000000 17 C 2.698766 0.000000 18 H 2.079753 1.080285 0.000000 19 H 3.721831 1.080175 1.800852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889375 0.7450109 0.6889989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9998285564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129281363969E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203471 -0.000034033 0.000156270 2 6 0.000221833 -0.000017728 0.000167347 3 6 -0.000011596 -0.000010133 0.000036850 4 6 0.000068510 0.000006148 0.000086450 5 1 0.000029549 -0.000000744 0.000010025 6 1 0.000002280 0.000002718 0.000007186 7 6 0.000100550 -0.000012702 0.000101842 8 6 0.000046128 -0.000014892 0.000058980 9 1 -0.000014699 0.000007254 0.000007601 10 1 0.000033490 -0.000008115 0.000009386 11 16 -0.000319579 0.000024548 -0.000388480 12 8 -0.000309922 0.000104753 -0.000285938 13 8 -0.000168619 -0.000003385 -0.000090250 14 6 0.000057129 -0.000012189 0.000045012 15 1 0.000010464 -0.000001456 0.000003434 16 1 -0.000010465 -0.000007912 0.000006829 17 6 0.000053366 -0.000017114 0.000056087 18 1 0.000008072 -0.000005441 0.000007028 19 1 0.000000038 0.000000423 0.000004341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388480 RMS 0.000109117 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022309928 at pt 50 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.73008 # 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 0.119625 -1.337574 1.863786 2 6 0 0.294890 -0.002872 1.910732 3 6 0 1.500615 -1.547338 -0.133688 4 6 0 0.739263 -2.132831 0.810453 5 1 0 -0.478622 -1.867509 2.603189 6 1 0 0.560419 -3.206645 0.822565 7 6 0 1.111318 0.716727 0.917363 8 6 0 1.743427 -0.094072 -0.156996 9 1 0 1.966714 -2.128527 -0.930410 10 1 0 -0.157573 0.604821 2.694904 11 16 0 -1.975237 0.231838 -0.817048 12 8 0 -1.550290 -0.660320 -1.817363 13 8 0 -2.099776 1.620430 -0.632057 14 6 0 1.257844 2.049351 1.004407 15 1 0 0.796945 2.649481 1.775400 16 1 0 1.840675 2.635460 0.308398 17 6 0 2.503573 0.446413 -1.123955 18 1 0 2.717281 1.502669 -1.199275 19 1 0 2.962549 -0.133022 -1.911593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 1.088783 2.134172 3.392696 2.183471 0.000000 6 H 2.184459 3.393932 2.133468 1.088672 2.458356 7 C 2.469681 1.473486 2.526311 2.875732 3.471051 8 C 2.875168 2.526277 1.473595 2.469988 3.962475 9 H 3.441638 3.922435 1.090777 2.130084 4.305128 10 H 2.130844 1.090385 3.922029 3.442414 2.494774 11 S 3.746781 3.556592 3.964088 3.950814 4.283122 12 O 4.098555 4.211369 3.595773 3.783618 4.706066 13 O 4.461476 3.851664 4.821404 4.922190 5.026000 14 C 3.674961 2.441377 3.780260 4.218672 4.573096 15 H 4.045143 2.702841 4.664017 4.879032 4.766078 16 H 4.600679 3.452206 4.219820 4.919530 5.560750 17 C 4.218105 3.780141 2.441638 3.675218 5.304652 18 H 4.919059 4.219808 3.452288 4.600916 6.002552 19 H 4.877156 4.662994 2.701571 4.043732 5.935770 6 7 8 9 10 6 H 0.000000 7 C 3.962994 0.000000 8 C 3.470901 1.487012 0.000000 9 H 2.492574 3.498776 2.187929 0.000000 10 H 4.306789 2.186838 3.497941 5.012653 0.000000 11 S 4.576138 3.573530 3.790824 4.595993 3.972005 12 O 4.231794 4.056987 3.731759 3.913008 4.888844 13 O 5.700282 3.678112 4.235022 5.538956 3.984003 14 C 5.305182 1.343478 2.485742 4.658399 2.635878 15 H 5.937848 2.137895 3.486698 5.614189 2.436642 16 H 6.002800 2.141107 2.770631 4.924033 3.716437 17 C 4.572703 2.485643 1.343486 2.637422 4.657304 18 H 5.560353 2.770736 2.141102 3.717691 4.922962 19 H 4.763718 3.485989 2.136911 2.436482 5.612432 11 12 13 14 15 11 S 0.000000 12 O 1.406114 0.000000 13 O 1.406385 2.628442 0.000000 14 C 4.132053 4.815633 3.759734 0.000000 15 H 4.500086 5.419616 3.904585 1.080284 0.000000 16 H 4.648141 5.184561 4.176350 1.080576 1.800462 17 C 4.494438 4.259047 4.776097 2.941288 4.021486 18 H 4.876560 4.824181 4.851767 2.699080 3.721768 19 H 5.070787 4.544518 5.508080 4.021422 5.101576 16 17 18 19 16 H 0.000000 17 C 2.698703 0.000000 18 H 2.079599 1.080288 0.000000 19 H 3.721755 1.080175 1.800844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875400 0.7383726 0.6839766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6111767830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129874089962E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.03D-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 0.000192194 -0.000033049 0.000144430 2 6 0.000210764 -0.000015416 0.000157124 3 6 -0.000019676 -0.000008517 0.000032548 4 6 0.000057957 0.000009717 0.000079743 5 1 0.000028961 -0.000000443 0.000008003 6 1 0.000001234 0.000003418 0.000006810 7 6 0.000091588 -0.000010942 0.000096640 8 6 0.000039438 -0.000013957 0.000054466 9 1 -0.000015917 0.000008378 0.000008669 10 1 0.000033152 -0.000008684 0.000006978 11 16 -0.000270608 0.000014792 -0.000359879 12 8 -0.000291889 0.000102316 -0.000263558 13 8 -0.000161950 -0.000004829 -0.000087059 14 6 0.000049925 -0.000011687 0.000040596 15 1 0.000009894 -0.000001429 0.000002713 16 1 -0.000011449 -0.000008600 0.000007546 17 6 0.000049035 -0.000015752 0.000053082 18 1 0.000007625 -0.000006038 0.000006834 19 1 -0.000000279 0.000000720 0.000004315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359879 RMS 0.000100605 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026681782 at pt 67 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.03520 # 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 0.132855 -1.339106 1.875275 2 6 0 0.309748 -0.004656 1.922806 3 6 0 1.499520 -1.547458 -0.132204 4 6 0 0.743251 -2.133331 0.815771 5 1 0 -0.459951 -1.869586 2.618652 6 1 0 0.562010 -3.206766 0.826677 7 6 0 1.118312 0.715752 0.923616 8 6 0 1.746305 -0.094835 -0.153315 9 1 0 1.958882 -2.127901 -0.933379 10 1 0 -0.136071 0.602285 2.711348 11 16 0 -1.982445 0.232646 -0.826112 12 8 0 -1.565540 -0.656022 -1.832893 13 8 0 -2.108714 1.620456 -0.636706 14 6 0 1.261183 2.048972 1.007534 15 1 0 0.803412 2.648922 1.780520 16 1 0 1.837601 2.635794 0.306797 17 6 0 2.507042 0.445159 -1.120083 18 1 0 2.724413 1.500821 -1.193268 19 1 0 2.963133 -0.134115 -1.909514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458055 2.438177 1.346792 0.000000 5 H 1.088778 2.134152 3.392713 2.183491 0.000000 6 H 2.184464 3.393913 2.133467 1.088682 2.458379 7 C 2.469660 1.473480 2.526301 2.875687 3.471028 8 C 2.875171 2.526283 1.473588 2.469962 3.962462 9 H 3.441672 3.922449 1.090783 2.130098 4.305160 10 H 2.130808 1.090381 3.922033 3.442385 2.494722 11 S 3.773909 3.587061 3.971695 3.965230 4.313208 12 O 4.135415 4.248088 3.616849 3.811611 4.744609 13 O 4.482599 3.878279 4.827998 4.932982 5.049373 14 C 3.674939 2.441381 3.780228 4.218612 4.573085 15 H 4.045120 2.702855 4.663978 4.878966 4.766075 16 H 4.600664 3.452216 4.219789 4.919473 5.560744 17 C 4.218120 3.780160 2.441625 3.675202 5.304643 18 H 4.919076 4.219832 3.452278 4.600903 6.002545 19 H 4.877203 4.663034 2.701580 4.043752 5.935795 6 7 8 9 10 6 H 0.000000 7 C 3.962955 0.000000 8 C 3.470886 1.487012 0.000000 9 H 2.492589 3.498764 2.187931 0.000000 10 H 4.306759 2.186856 3.497944 5.012662 0.000000 11 S 4.586449 3.592998 3.803087 4.595404 4.007412 12 O 4.255123 4.084503 3.755559 3.923914 4.927153 13 O 5.707568 3.696863 4.247006 5.539272 4.017146 14 C 5.305123 1.343477 2.485724 4.658347 2.635945 15 H 5.937775 2.137895 3.486684 5.614124 2.436758 16 H 6.002742 2.141122 2.770627 4.923975 3.716504 17 C 4.572700 2.485658 1.343487 2.637419 4.657317 18 H 5.560354 2.770756 2.141102 3.717687 4.922983 19 H 4.763750 3.486010 2.136925 2.436502 5.612461 11 12 13 14 15 11 S 0.000000 12 O 1.406111 0.000000 13 O 1.406355 2.628356 0.000000 14 C 4.145168 4.834809 3.774037 0.000000 15 H 4.515962 5.439792 3.921887 1.080278 0.000000 16 H 4.653101 5.195738 4.182644 1.080578 1.800439 17 C 4.504117 4.278624 4.787502 2.941281 4.021495 18 H 4.888515 4.844046 4.866538 2.699081 3.721800 19 H 5.076122 4.559291 5.515632 4.021402 5.101573 16 17 18 19 16 H 0.000000 17 C 2.698706 0.000000 18 H 2.079614 1.080290 0.000000 19 H 3.721727 1.080176 1.800836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862228 0.7319060 0.6790662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2297367519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130424650867E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181444 -0.000032297 0.000132790 2 6 0.000199976 -0.000013283 0.000146982 3 6 -0.000026460 -0.000007114 0.000028949 4 6 0.000048563 0.000013020 0.000073739 5 1 0.000028392 -0.000000163 0.000005974 6 1 0.000000325 0.000004115 0.000006522 7 6 0.000083086 -0.000009302 0.000091675 8 6 0.000033421 -0.000013209 0.000050224 9 1 -0.000016962 0.000009487 0.000009850 10 1 0.000032793 -0.000009284 0.000004505 11 16 -0.000225966 0.000006442 -0.000334019 12 8 -0.000274853 0.000100260 -0.000241194 13 8 -0.000155346 -0.000006333 -0.000083732 14 6 0.000043137 -0.000011426 0.000036366 15 1 0.000009337 -0.000001413 0.000002006 16 1 -0.000012384 -0.000009331 0.000008317 17 6 0.000044922 -0.000014508 0.000050138 18 1 0.000007136 -0.000006665 0.000006617 19 1 -0.000000561 0.000001005 0.000004293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334019 RMS 0.000092805 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031766961 at pt 287 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.34032 # 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 0.146201 -1.340630 1.886865 2 6 0 0.324859 -0.006453 1.935045 3 6 0 1.497875 -1.547474 -0.130924 4 6 0 0.746859 -2.133745 0.820969 5 1 0 -0.440926 -1.871694 2.634317 6 1 0 0.562999 -3.206757 0.830568 7 6 0 1.125226 0.714804 0.929891 8 6 0 1.748957 -0.095561 -0.149682 9 1 0 1.950132 -2.127103 -0.936724 10 1 0 -0.113944 0.599683 2.728124 11 16 0 -1.988975 0.233398 -0.835014 12 8 0 -1.580879 -0.651711 -1.848521 13 8 0 -2.117942 1.620372 -0.641511 14 6 0 1.264244 2.048627 1.010595 15 1 0 0.809707 2.648389 1.785627 16 1 0 1.833964 2.636177 0.305004 17 6 0 2.510457 0.443887 -1.116153 18 1 0 2.731765 1.498889 -1.187046 19 1 0 2.963560 -0.135218 -1.907429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 1.088775 2.134135 3.392731 2.183514 0.000000 6 H 2.184471 3.393895 2.133467 1.088693 2.458408 7 C 2.469635 1.473476 2.526281 2.875632 3.471004 8 C 2.875161 2.526278 1.473582 2.469931 3.962434 9 H 3.441710 3.922464 1.090789 2.130116 4.305198 10 H 2.130776 1.090378 3.922040 3.442362 2.494679 11 S 3.800680 3.617261 3.978111 3.978748 4.343285 12 O 4.172592 4.285273 3.637479 3.839397 4.783690 13 O 4.504061 3.905442 4.834260 4.943615 5.073259 14 C 3.674907 2.441395 3.780158 4.218517 4.573073 15 H 4.045091 2.702886 4.663905 4.878865 4.766079 16 H 4.600633 3.452235 4.219706 4.919367 5.560731 17 C 4.218095 3.780139 2.441622 3.675174 5.304583 18 H 4.919039 4.219799 3.452276 4.600870 6.002467 19 H 4.877213 4.663038 2.701605 4.043764 5.935767 6 7 8 9 10 6 H 0.000000 7 C 3.962904 0.000000 8 C 3.470868 1.487014 0.000000 9 H 2.492612 3.498737 2.187937 0.000000 10 H 4.306734 2.186877 3.497932 5.012672 0.000000 11 S 4.595803 3.611771 3.814450 4.593351 4.043001 12 O 4.278083 4.112170 3.779307 3.933979 4.966243 13 O 5.714511 3.715844 4.259017 5.538948 4.051204 14 C 5.305019 1.343475 2.485706 4.658242 2.636047 15 H 5.937654 2.137893 3.486670 5.614008 2.436930 16 H 6.002620 2.141137 2.770624 4.923842 3.716606 17 C 4.572693 2.485670 1.343485 2.637452 4.657275 18 H 5.560344 2.770773 2.141100 3.717718 4.922925 19 H 4.763788 3.486029 2.136939 2.436578 5.612438 11 12 13 14 15 11 S 0.000000 12 O 1.406115 0.000000 13 O 1.406332 2.628245 0.000000 14 C 4.157495 4.853978 3.788409 0.000000 15 H 4.531286 5.460091 3.939409 1.080274 0.000000 16 H 4.657021 5.206633 4.188713 1.080580 1.800415 17 C 4.513118 4.298340 4.799112 2.941308 4.021530 18 H 4.900080 4.864312 4.881806 2.699159 3.721887 19 H 5.080704 4.574075 5.523251 4.021407 5.101589 16 17 18 19 16 H 0.000000 17 C 2.698789 0.000000 18 H 2.079828 1.080292 0.000000 19 H 3.721757 1.080177 1.800829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849955 0.7256125 0.6742681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8558660856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000457 -0.000072 0.000488 Rot= 1.000000 0.000006 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130935776025E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171268 -0.000031773 0.000121422 2 6 0.000189557 -0.000011314 0.000137002 3 6 -0.000032094 -0.000005903 0.000025963 4 6 0.000040250 0.000016078 0.000068396 5 1 0.000027850 0.000000098 0.000003947 6 1 -0.000000455 0.000004808 0.000006314 7 6 0.000075049 -0.000007764 0.000086974 8 6 0.000028026 -0.000012625 0.000046233 9 1 -0.000017852 0.000010584 0.000011125 10 1 0.000032419 -0.000009908 0.000001983 11 16 -0.000185940 -0.000000325 -0.000310809 12 8 -0.000258513 0.000098383 -0.000218973 13 8 -0.000148737 -0.000008023 -0.000080330 14 6 0.000036811 -0.000011400 0.000032358 15 1 0.000008801 -0.000001404 0.000001319 16 1 -0.000013272 -0.000010107 0.000009141 17 6 0.000041026 -0.000013367 0.000047273 18 1 0.000006617 -0.000007316 0.000006385 19 1 -0.000000809 0.000001277 0.000004276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310809 RMS 0.000085698 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037600387 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.64544 # 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 0.159661 -1.342155 1.898540 2 6 0 0.340215 -0.008273 1.947428 3 6 0 1.495689 -1.547386 -0.129839 4 6 0 0.750100 -2.134077 0.826048 5 1 0 -0.421548 -1.873845 2.650156 6 1 0 0.563403 -3.206622 0.834250 7 6 0 1.132048 0.713878 0.936180 8 6 0 1.751382 -0.096252 -0.146100 9 1 0 1.940488 -2.126132 -0.940419 10 1 0 -0.091205 0.597005 2.745195 11 16 0 -1.994831 0.234111 -0.843762 12 8 0 -1.596280 -0.647400 -1.864196 13 8 0 -2.127457 1.620187 -0.646463 14 6 0 1.267007 2.048310 1.013584 15 1 0 0.815802 2.647875 1.790708 16 1 0 1.829743 2.636602 0.303022 17 6 0 2.513812 0.442593 -1.112170 18 1 0 2.739319 1.496868 -1.180627 19 1 0 2.963829 -0.136332 -1.905340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437502 2.831789 0.000000 4 C 1.458081 2.438144 1.346785 0.000000 5 H 1.088772 2.134120 3.392749 2.183540 0.000000 6 H 2.184481 3.393879 2.133469 1.088703 2.458441 7 C 2.469605 1.473474 2.526251 2.875563 3.470978 8 C 2.875136 2.526261 1.473578 2.469892 3.962387 9 H 3.441752 3.922481 1.090794 2.130139 4.305240 10 H 2.130751 1.090375 3.922049 3.442344 2.494646 11 S 3.827097 3.647182 3.983359 3.991394 4.373347 12 O 4.210012 4.322843 3.657628 3.866926 4.823229 13 O 4.525862 3.933136 4.840208 4.954102 5.097654 14 C 3.674863 2.441421 3.780045 4.218379 4.573061 15 H 4.045057 2.702936 4.663792 4.878724 4.766092 16 H 4.600582 3.452264 4.219564 4.919204 5.560708 17 C 4.218024 3.780072 2.441631 3.675132 5.304462 18 H 4.918938 4.219700 3.452282 4.600815 6.002306 19 H 4.877179 4.663000 2.701650 4.043768 5.935678 6 7 8 9 10 6 H 0.000000 7 C 3.962835 0.000000 8 C 3.470847 1.487016 0.000000 9 H 2.492644 3.498693 2.187947 0.000000 10 H 4.306715 2.186903 3.497903 5.012684 0.000000 11 S 4.604229 3.629841 3.824916 4.589861 4.078737 12 O 4.300635 4.139922 3.802954 3.943189 5.006024 13 O 5.721130 3.735041 4.271057 5.538005 4.086143 14 C 5.304859 1.343471 2.485686 4.658075 2.636191 15 H 5.937478 2.137890 3.486656 5.613832 2.437165 16 H 6.002423 2.141152 2.770622 4.923621 3.716746 17 C 4.572681 2.485680 1.343482 2.637526 4.657169 18 H 5.560319 2.770787 2.141097 3.717789 4.922773 19 H 4.763830 3.486046 2.136951 2.436719 5.612352 11 12 13 14 15 11 S 0.000000 12 O 1.406126 0.000000 13 O 1.406316 2.628112 0.000000 14 C 4.169010 4.873077 3.802819 0.000000 15 H 4.546026 5.480447 3.957110 1.080271 0.000000 16 H 4.659875 5.217196 4.194526 1.080582 1.800392 17 C 4.521434 4.318157 4.810924 2.941374 4.021593 18 H 4.911233 4.884932 4.897556 2.699324 3.722037 19 H 5.084534 4.588842 5.530943 4.021441 5.101627 16 17 18 19 16 H 0.000000 17 C 2.698962 0.000000 18 H 2.080274 1.080294 0.000000 19 H 3.721852 1.080180 1.800821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838673 0.7194918 0.6695814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4898977245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Bad DA\PM6_Optimised_B_DA_afteropt_IRC.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131410067711E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=7.61D-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 0.000161674 -0.000031455 0.000110379 2 6 0.000179555 -0.000009495 0.000127230 3 6 -0.000036692 -0.000004882 0.000023530 4 6 0.000032952 0.000018918 0.000063658 5 1 0.000027338 0.000000345 0.000001929 6 1 -0.000001121 0.000005495 0.000006174 7 6 0.000067497 -0.000006328 0.000082555 8 6 0.000023218 -0.000012183 0.000042486 9 1 -0.000018609 0.000011668 0.000012481 10 1 0.000032035 -0.000010542 -0.000000547 11 16 -0.000150691 -0.000005373 -0.000290032 12 8 -0.000242610 0.000096453 -0.000197111 13 8 -0.000142069 -0.000009946 -0.000076899 14 6 0.000030964 -0.000011589 0.000028597 15 1 0.000008297 -0.000001405 0.000000665 16 1 -0.000014115 -0.000010923 0.000010013 17 6 0.000037334 -0.000012311 0.000044488 18 1 0.000006070 -0.000007987 0.000006138 19 1 -0.000001028 0.000001541 0.000004266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290032 RMS 0.000079240 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044170871 at pt 382 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.95056 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.95056 2 -0.02263 -14.64544 3 -0.02258 -14.34032 4 -0.02252 -14.03520 5 -0.02246 -13.73008 6 -0.02240 -13.42496 7 -0.02233 -13.11984 8 -0.02226 -12.81471 9 -0.02218 -12.50959 10 -0.02209 -12.20447 11 -0.02200 -11.89934 12 -0.02191 -11.59422 13 -0.02180 -11.28909 14 -0.02169 -10.98397 15 -0.02157 -10.67885 16 -0.02144 -10.37373 17 -0.02131 -10.06861 18 -0.02116 -9.76348 19 -0.02100 -9.45836 20 -0.02083 -9.15323 21 -0.02064 -8.84810 22 -0.02044 -8.54297 23 -0.02022 -8.23784 24 -0.01998 -7.93271 25 -0.01972 -7.62758 26 -0.01944 -7.32245 27 -0.01913 -7.01733 28 -0.01880 -6.71221 29 -0.01843 -6.40710 30 -0.01803 -6.10199 31 -0.01759 -5.79689 32 -0.01712 -5.49179 33 -0.01660 -5.18668 34 -0.01602 -4.88158 35 -0.01540 -4.57647 36 -0.01471 -4.27135 37 -0.01396 -3.96622 38 -0.01314 -3.66109 39 -0.01224 -3.35595 40 -0.01126 -3.05082 41 -0.01020 -2.74568 42 -0.00906 -2.44055 43 -0.00784 -2.13543 44 -0.00654 -1.83032 45 -0.00518 -1.52522 46 -0.00380 -1.22014 47 -0.00246 -0.91508 48 -0.00126 -0.61004 49 -0.00036 -0.30503 50 0.00000 0.00000 51 -0.00046 0.30510 52 -0.00199 0.61016 53 -0.00470 0.91526 54 -0.00847 1.22036 55 -0.01299 1.52546 56 -0.01785 1.83052 57 -0.02262 2.13548 58 -0.02692 2.44020 59 -0.03054 2.74453 60 -0.03346 3.04865 61 -0.03574 3.35282 62 -0.03745 3.65667 63 -0.03871 3.96004 64 -0.03964 4.26362 65 -0.04035 4.56770 66 -0.04090 4.87210 67 -0.04131 5.17673 68 -0.04161 5.48153 69 -0.04179 5.78622 70 -0.04188 6.08728 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159661 -1.342155 1.898540 2 6 0 0.340215 -0.008273 1.947428 3 6 0 1.495689 -1.547386 -0.129839 4 6 0 0.750100 -2.134077 0.826048 5 1 0 -0.421548 -1.873845 2.650156 6 1 0 0.563403 -3.206622 0.834250 7 6 0 1.132048 0.713878 0.936180 8 6 0 1.751382 -0.096252 -0.146100 9 1 0 1.940488 -2.126132 -0.940419 10 1 0 -0.091205 0.597005 2.745195 11 16 0 -1.994831 0.234111 -0.843762 12 8 0 -1.596280 -0.647400 -1.864196 13 8 0 -2.127457 1.620187 -0.646463 14 6 0 1.267007 2.048310 1.013584 15 1 0 0.815802 2.647875 1.790708 16 1 0 1.829743 2.636602 0.303022 17 6 0 2.513812 0.442593 -1.112170 18 1 0 2.739319 1.496868 -1.180627 19 1 0 2.963829 -0.136332 -1.905340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437502 2.831789 0.000000 4 C 1.458081 2.438144 1.346785 0.000000 5 H 1.088772 2.134120 3.392749 2.183540 0.000000 6 H 2.184481 3.393879 2.133469 1.088703 2.458441 7 C 2.469605 1.473474 2.526251 2.875563 3.470978 8 C 2.875136 2.526261 1.473578 2.469892 3.962387 9 H 3.441752 3.922481 1.090794 2.130139 4.305240 10 H 2.130751 1.090375 3.922049 3.442344 2.494646 11 S 3.827097 3.647182 3.983359 3.991394 4.373347 12 O 4.210012 4.322843 3.657628 3.866926 4.823229 13 O 4.525862 3.933136 4.840208 4.954102 5.097654 14 C 3.674863 2.441421 3.780045 4.218379 4.573061 15 H 4.045057 2.702936 4.663792 4.878724 4.766092 16 H 4.600582 3.452264 4.219564 4.919204 5.560708 17 C 4.218024 3.780072 2.441631 3.675132 5.304462 18 H 4.918938 4.219700 3.452282 4.600815 6.002306 19 H 4.877179 4.663000 2.701650 4.043768 5.935678 6 7 8 9 10 6 H 0.000000 7 C 3.962835 0.000000 8 C 3.470847 1.487016 0.000000 9 H 2.492644 3.498693 2.187947 0.000000 10 H 4.306715 2.186903 3.497903 5.012684 0.000000 11 S 4.604229 3.629841 3.824916 4.589861 4.078737 12 O 4.300635 4.139922 3.802954 3.943189 5.006024 13 O 5.721130 3.735041 4.271057 5.538005 4.086143 14 C 5.304859 1.343471 2.485686 4.658075 2.636191 15 H 5.937478 2.137890 3.486656 5.613832 2.437165 16 H 6.002423 2.141152 2.770622 4.923621 3.716746 17 C 4.572681 2.485680 1.343482 2.637526 4.657169 18 H 5.560319 2.770787 2.141097 3.717789 4.922773 19 H 4.763830 3.486046 2.136951 2.436719 5.612352 11 12 13 14 15 11 S 0.000000 12 O 1.406126 0.000000 13 O 1.406316 2.628112 0.000000 14 C 4.169010 4.873077 3.802819 0.000000 15 H 4.546026 5.480447 3.957110 1.080271 0.000000 16 H 4.659875 5.217196 4.194526 1.080582 1.800392 17 C 4.521434 4.318157 4.810924 2.941374 4.021593 18 H 4.911233 4.884932 4.897556 2.699324 3.722037 19 H 5.084534 4.588842 5.530943 4.021441 5.101627 16 17 18 19 16 H 0.000000 17 C 2.698962 0.000000 18 H 2.080274 1.080294 0.000000 19 H 3.721852 1.080180 1.800821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838673 0.7194918 0.6695814 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42681 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21133 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 1 1 C 1S 0.00315 -0.00306 0.33849 0.37254 -0.16794 2 1PX 0.00002 -0.00056 0.06430 0.03432 0.01696 3 1PY 0.00135 0.00049 0.07224 -0.00723 -0.13583 4 1PZ -0.00158 0.00154 -0.08006 -0.05438 -0.05632 5 2 C 1S 0.00440 -0.00017 0.35448 0.14072 -0.37599 6 1PX -0.00049 -0.00068 0.04819 -0.04988 -0.01429 7 1PY -0.00004 0.00194 -0.06259 -0.18047 -0.03404 8 1PZ -0.00254 0.00016 -0.08868 0.03092 0.01609 9 3 C 1S 0.00338 -0.00534 0.34744 0.12958 0.38235 10 1PX -0.00137 0.00172 -0.04706 -0.09401 0.01373 11 1PY 0.00139 -0.00058 0.06676 -0.11810 0.03232 12 1PZ 0.00047 -0.00060 0.08564 0.10951 -0.01147 13 4 C 1S 0.00286 -0.00513 0.33346 0.36339 0.18080 14 1PX -0.00033 0.00024 0.02642 -0.01511 0.08288 15 1PY 0.00170 -0.00158 0.12206 0.05667 0.00689 16 1PZ -0.00054 0.00110 -0.00943 0.03605 -0.12036 17 5 H 1S 0.00081 -0.00092 0.10029 0.14480 -0.06808 18 6 H 1S 0.00072 -0.00175 0.09797 0.14018 0.07228 19 7 C 1S 0.00569 0.00053 0.39208 -0.30158 -0.30359 20 1PX -0.00222 -0.00114 -0.00394 -0.07906 0.08658 21 1PY -0.00084 0.00194 -0.06724 -0.14241 -0.11088 22 1PZ -0.00151 0.00051 -0.01135 0.08618 -0.14899 23 8 C 1S 0.00469 -0.00338 0.38869 -0.30510 0.30415 24 1PX -0.00237 0.00076 -0.04049 -0.06630 0.08196 25 1PY 0.00024 0.00158 -0.01823 -0.15879 -0.11528 26 1PZ 0.00030 0.00033 0.05295 0.05943 -0.14580 27 9 H 1S 0.00098 -0.00191 0.10788 0.02865 0.17485 28 10 H 1S 0.00155 0.00079 0.11115 0.03335 -0.17454 29 11 S 1S 0.63514 0.00095 -0.00405 0.00173 -0.00085 30 1PX 0.05463 -0.09994 0.00615 -0.00123 -0.00240 31 1PY 0.10323 0.42716 0.00027 0.00010 0.00266 32 1PZ -0.16982 0.22915 0.00889 0.00239 -0.00213 33 1D 0 -0.01438 -0.05051 -0.00026 -0.00029 -0.00056 34 1D+1 -0.02645 0.02181 0.00068 0.00012 -0.00007 35 1D-1 0.07705 -0.03633 -0.00137 -0.00014 -0.00022 36 1D+2 -0.08027 -0.03726 0.00106 -0.00038 -0.00050 37 1D-2 -0.03504 0.00920 0.00053 -0.00018 -0.00018 38 12 O 1S 0.45052 -0.58430 -0.01101 -0.00253 -0.00299 39 1PX -0.06820 0.05419 0.00350 0.00005 0.00058 40 1PY 0.18489 -0.09789 -0.00324 -0.00079 -0.00036 41 1PZ 0.16962 -0.14059 -0.00127 0.00036 -0.00076 42 13 O 1S 0.44890 0.58552 -0.00263 0.00347 0.00585 43 1PX 0.03363 0.01087 0.00172 -0.00076 -0.00118 44 1PY -0.24933 -0.17998 0.00140 -0.00127 -0.00101 45 1PZ -0.06375 -0.00830 0.00209 0.00003 -0.00148 46 14 C 1S 0.00250 0.00183 0.18886 -0.33444 -0.30809 47 1PX -0.00093 -0.00080 -0.00878 -0.01056 0.03938 48 1PY -0.00155 -0.00038 -0.10682 0.10193 0.09674 49 1PZ -0.00063 -0.00007 -0.00975 0.03632 -0.03754 50 15 H 1S 0.00092 0.00101 0.06277 -0.11326 -0.13942 51 16 H 1S 0.00093 0.00062 0.06758 -0.14923 -0.09126 52 17 C 1S 0.00171 -0.00138 0.18628 -0.33610 0.30354 53 1PX -0.00117 0.00062 -0.06113 0.06362 -0.04862 54 1PY -0.00026 0.00069 -0.03844 0.00861 -0.08677 55 1PZ 0.00067 -0.00040 0.07836 -0.08864 0.04896 56 18 H 1S 0.00070 -0.00026 0.06698 -0.14960 0.08921 57 19 H 1S 0.00052 -0.00062 0.06169 -0.11424 0.13771 6 7 8 9 10 O O O O O Eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 1 1 C 1S 0.28535 0.28636 -0.09317 0.00486 -0.23617 2 1PX -0.04997 -0.02675 -0.03988 0.00278 0.09434 3 1PY 0.16313 -0.22719 0.19932 -0.00082 -0.00995 4 1PZ 0.11247 -0.01571 0.10743 0.00403 -0.14304 5 2 C 1S 0.27971 -0.21404 0.27385 -0.00029 0.14190 6 1PX -0.07156 -0.06744 -0.10109 0.00442 0.10615 7 1PY -0.16712 -0.12493 0.08346 -0.00399 0.24577 8 1PZ 0.06658 0.07109 0.16897 0.00322 -0.10026 9 3 C 1S -0.28347 -0.21024 0.27503 0.00058 -0.14568 10 1PX 0.08500 -0.05730 0.06850 0.00309 -0.12244 11 1PY 0.15160 -0.13594 -0.14482 0.00394 -0.22553 12 1PZ -0.08699 0.05186 -0.13578 0.00046 0.12517 13 4 C 1S -0.29238 0.28340 -0.08729 -0.00242 0.24231 14 1PX -0.10550 -0.12717 0.12703 0.00118 0.02143 15 1PY 0.04130 -0.08944 -0.02347 0.00157 -0.14873 16 1PZ 0.16649 0.16618 -0.19304 0.00366 -0.06922 17 5 H 1S 0.14131 0.19550 -0.04441 0.00304 -0.19625 18 6 H 1S -0.14272 0.19176 -0.04038 -0.00220 0.19740 19 7 C 1S -0.14580 -0.16491 -0.22667 0.00249 0.19488 20 1PX -0.02228 0.06890 -0.14126 0.00662 -0.10974 21 1PY -0.18820 0.24376 0.14105 -0.00161 -0.07633 22 1PZ -0.00487 -0.04764 0.23948 -0.00039 0.14734 23 8 C 1S 0.14645 -0.16436 -0.22530 0.00610 -0.19660 24 1PX 0.10945 0.12876 0.11590 0.00108 0.02308 25 1PY 0.08558 0.16485 -0.19662 -0.00121 0.19772 26 1PZ -0.13539 -0.14539 -0.21258 0.00416 0.01797 27 9 H 1S -0.11517 -0.08606 0.24814 -0.00042 -0.08026 28 10 H 1S 0.11527 -0.08855 0.25080 -0.00146 0.07767 29 11 S 1S 0.00115 -0.00199 -0.00397 -0.51942 -0.00595 30 1PX -0.00019 -0.00381 -0.00221 0.01883 0.00141 31 1PY -0.00072 0.00031 0.00011 0.03413 0.00043 32 1PZ 0.00129 -0.00259 -0.00028 -0.05552 0.00089 33 1D 0 0.00014 0.00003 0.00015 -0.00169 0.00003 34 1D+1 0.00004 -0.00012 -0.00012 -0.00506 0.00005 35 1D-1 -0.00001 0.00023 0.00040 0.01220 0.00027 36 1D+2 0.00004 -0.00047 -0.00031 -0.01410 -0.00010 37 1D-2 -0.00005 -0.00007 -0.00011 -0.00575 0.00004 38 12 O 1S -0.00009 0.00263 0.00606 0.52066 0.00694 39 1PX -0.00049 -0.00196 0.00026 0.08709 0.00118 40 1PY 0.00029 -0.00016 -0.00198 -0.17906 -0.00281 41 1PZ 0.00011 -0.00126 -0.00203 -0.22681 -0.00279 42 13 O 1S -0.00085 0.00321 0.00403 0.52098 0.00520 43 1PX -0.00061 -0.00114 -0.00073 -0.02490 0.00037 44 1PY -0.00044 0.00085 0.00201 0.29946 0.00317 45 1PZ 0.00010 -0.00078 0.00108 0.03025 0.00135 46 14 C 1S -0.34681 0.29774 0.17199 0.00037 -0.25617 47 1PX 0.01105 0.03908 -0.05177 0.00243 -0.05459 48 1PY 0.03653 0.09497 0.14542 -0.00097 -0.21358 49 1PZ -0.00812 -0.03692 0.10676 0.00009 0.03746 50 15 H 1S -0.15371 0.14321 0.18623 -0.00063 -0.16542 51 16 H 1S -0.13665 0.20017 0.07754 0.00031 -0.21106 52 17 C 1S 0.35246 0.29315 0.17339 -0.00589 0.25790 53 1PX -0.01932 0.04730 0.09767 -0.00191 0.11605 54 1PY -0.02551 0.08474 -0.04905 -0.00207 0.14198 55 1PZ 0.02210 -0.04793 -0.15215 0.00461 -0.13106 56 18 H 1S 0.13993 0.19790 0.07835 -0.00443 0.21314 57 19 H 1S 0.15600 0.14093 0.18664 -0.00464 0.16599 11 12 13 14 15 O O O O O Eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 1 1 C 1S -0.02833 -0.03320 -0.18333 -0.00261 -0.00139 2 1PX 0.19859 -0.07780 0.09329 -0.03297 -0.02012 3 1PY 0.22182 0.26221 0.07031 0.00163 0.00166 4 1PZ -0.24538 0.18112 -0.12081 -0.01371 -0.01120 5 2 C 1S -0.00812 0.07259 0.17212 -0.00306 -0.00338 6 1PX 0.08800 -0.15326 -0.07749 -0.03535 -0.01931 7 1PY -0.21406 -0.18185 0.14049 0.00726 0.00311 8 1PZ -0.18451 0.18896 0.15283 -0.01981 -0.01318 9 3 C 1S -0.01093 0.06929 -0.17602 -0.00236 0.00008 10 1PX -0.13986 -0.07757 -0.09515 -0.02447 -0.01077 11 1PY 0.09674 -0.28778 0.10238 0.00178 0.00073 12 1PZ 0.22933 0.04151 0.16913 -0.02371 -0.00979 13 4 C 1S -0.03048 -0.02513 0.18720 -0.00187 -0.00196 14 1PX 0.08274 0.17055 -0.02950 -0.02722 -0.01457 15 1PY 0.36680 -0.07659 -0.16202 -0.00565 0.00133 16 1PZ -0.03377 -0.27108 0.00427 -0.01759 -0.01029 17 5 H 1S -0.26779 0.00671 -0.20881 0.00413 0.00137 18 6 H 1S -0.26201 0.01476 0.20772 0.00648 0.00017 19 7 C 1S -0.10136 -0.02624 -0.21247 -0.00499 -0.00015 20 1PX -0.01951 0.17762 -0.02079 -0.03884 -0.01228 21 1PY -0.15824 -0.00085 -0.16713 0.00167 0.00206 22 1PZ -0.00861 -0.25741 0.00326 -0.03008 -0.01059 23 8 C 1S -0.10067 -0.02314 0.21363 -0.00175 0.00009 24 1PX -0.08787 -0.03923 0.09696 -0.03440 -0.00923 25 1PY -0.06502 0.28411 0.07645 0.00746 0.00276 26 1PZ 0.11263 0.12282 -0.11505 -0.02138 -0.00565 27 9 H 1S -0.18358 0.08512 -0.24331 0.00414 0.00202 28 10 H 1S -0.18925 0.09220 0.24391 0.00175 -0.00109 29 11 S 1S -0.00106 -0.00013 0.00029 -0.00062 0.12059 30 1PX 0.00564 -0.00412 -0.00181 0.57621 -0.15325 31 1PY -0.00175 0.00090 -0.00102 0.02519 -0.27958 32 1PZ 0.00274 -0.00311 0.00079 0.20489 0.45521 33 1D 0 -0.00025 0.00011 0.00016 -0.02098 -0.04081 34 1D+1 -0.00006 0.00013 0.00007 -0.03168 0.00420 35 1D-1 -0.00008 -0.00034 0.00039 0.00666 0.09508 36 1D+2 0.00023 -0.00008 -0.00009 0.00874 -0.04442 37 1D-2 -0.00002 -0.00010 -0.00005 0.02164 -0.03709 38 12 O 1S -0.00004 -0.00039 0.00021 0.00135 0.08744 39 1PX 0.00380 -0.00325 -0.00216 0.52077 -0.09408 40 1PY -0.00091 0.00076 -0.00060 0.02139 -0.46462 41 1PZ 0.00240 -0.00176 0.00038 0.18449 0.31142 42 13 O 1S 0.00308 -0.00075 0.00043 0.00086 0.08622 43 1PX 0.00305 -0.00331 -0.00127 0.52110 -0.19032 44 1PY 0.00309 -0.00077 0.00040 0.02315 -0.05651 45 1PZ 0.00182 -0.00348 0.00169 0.18615 0.53307 46 14 C 1S 0.09142 -0.03309 0.03469 -0.00217 -0.00023 47 1PX 0.06077 0.19297 -0.00103 -0.02172 -0.00659 48 1PY 0.26815 -0.00251 0.35405 0.00967 0.00079 49 1PZ -0.03602 -0.28173 0.07743 -0.01826 -0.00593 50 15 H 1S 0.10507 -0.19639 0.19373 0.00067 -0.00062 51 16 H 1S 0.18493 0.17798 0.11058 0.00368 0.00048 52 17 C 1S 0.08944 -0.03357 -0.03481 -0.00088 0.00004 53 1PX 0.14372 -0.04624 -0.20968 -0.01755 -0.00466 54 1PY 0.16203 0.30868 -0.08687 0.00665 0.00261 55 1PZ -0.16684 0.14018 0.28346 -0.01257 -0.00232 56 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37 38 39 40 V V V V V Eigenvalues -- 0.11306 0.13991 0.14255 0.15367 0.16714 1 1 C 1S 0.00089 -0.07833 -0.01979 0.18145 0.14755 2 1PX -0.00366 -0.11936 0.02626 0.16093 0.10477 3 1PY 0.00016 0.16072 0.14558 -0.17294 -0.30436 4 1PZ -0.00283 0.21512 -0.01345 -0.28215 -0.22436 5 2 C 1S -0.00094 -0.09497 0.16646 0.10925 -0.14624 6 1PX 0.00442 -0.13889 0.21282 0.10713 -0.15199 7 1PY -0.00149 -0.00329 0.25576 0.05778 -0.28228 8 1PZ 0.00247 0.21045 -0.24479 -0.14076 0.15400 9 3 C 1S 0.00108 0.04654 0.17509 -0.12298 0.16358 10 1PX -0.00184 -0.05037 0.08340 -0.01993 0.13275 11 1PY -0.00005 0.10818 0.41238 -0.21016 0.32968 12 1PZ -0.00193 0.10446 -0.02469 -0.02355 -0.11155 13 4 C 1S 0.00078 0.08626 0.00002 -0.18345 -0.15683 14 1PX -0.00012 -0.13532 0.03764 0.13223 0.19525 15 1PY -0.00060 0.12991 0.10872 -0.22894 -0.10254 16 1PZ -0.00046 0.23348 -0.02323 -0.25494 -0.31904 17 5 H 1S -0.00064 -0.10387 0.15980 0.07143 -0.07466 18 6 H 1S -0.00096 0.05097 0.17044 -0.07796 0.08306 19 7 C 1S 0.00023 -0.08333 -0.18847 -0.37464 0.19404 20 1PX 0.00189 -0.28246 0.16200 -0.06370 -0.15238 21 1PY -0.00051 0.12807 0.30763 0.28636 -0.13443 22 1PZ 0.00039 0.43746 -0.19033 0.14496 0.20021 23 8 C 1S 0.00033 0.13267 -0.12144 0.38383 -0.20363 24 1PX -0.00223 -0.16973 0.08716 -0.18763 0.05137 25 1PY -0.00035 0.30793 0.43616 0.00159 0.30620 26 1PZ -0.00231 0.31890 -0.01028 0.27868 -0.00492 27 9 H 1S -0.00124 0.19017 0.03504 -0.03140 -0.12638 28 10 H 1S 0.00024 -0.20096 -0.02445 0.03511 0.13202 29 11 S 1S -0.00004 0.00004 -0.00005 0.00001 -0.00004 30 1PX -0.15378 0.00013 -0.00008 0.00010 -0.00009 31 1PY 0.65594 0.00090 0.00074 0.00018 -0.00037 32 1PZ 0.35131 0.00118 0.00002 -0.00002 -0.00034 33 1D 0 0.18835 0.00037 0.00019 0.00009 -0.00016 34 1D+1 -0.08473 -0.00024 -0.00002 0.00002 0.00008 35 1D-1 0.13586 0.00028 0.00009 -0.00004 -0.00012 36 1D+2 0.14099 0.00020 0.00015 0.00007 -0.00007 37 1D-2 -0.04014 -0.00009 -0.00008 -0.00008 0.00003 38 12 O 1S 0.19682 0.00035 0.00013 0.00003 -0.00009 39 1PX -0.12008 -0.00041 -0.00016 0.00000 0.00017 40 1PY 0.09097 0.00032 -0.00004 -0.00002 -0.00006 41 1PZ 0.32939 0.00041 0.00028 0.00005 -0.00013 42 13 O 1S -0.19702 -0.00027 -0.00020 -0.00005 0.00010 43 1PX 0.01698 -0.00014 -0.00012 -0.00012 0.00003 44 1PY 0.34998 0.00054 0.00033 0.00009 -0.00019 45 1PZ -0.09199 -0.00036 0.00001 -0.00004 0.00005 46 14 C 1S -0.00123 -0.00981 -0.05518 0.06271 -0.03856 47 1PX 0.00107 -0.04263 0.04936 -0.02249 -0.02620 48 1PY -0.00017 0.05067 0.14151 -0.02033 0.01641 49 1PZ 0.00037 0.07420 -0.03588 0.03124 0.04044 50 15 H 1S 0.00068 -0.15578 0.03048 -0.11343 -0.03517 51 16 H 1S 0.00048 0.11022 -0.12473 -0.00425 0.09777 52 17 C 1S -0.00010 0.02381 -0.05402 -0.05815 0.03638 53 1PX 0.00152 -0.05635 0.05802 0.00016 -0.00983 54 1PY -0.00029 0.02571 0.12155 0.03352 0.04774 55 1PZ 0.00046 0.08822 -0.05806 0.00472 0.02812 56 18 H 1S 0.00011 -0.07086 -0.14628 0.01455 -0.11005 57 19 H 1S -0.00033 0.13946 0.07950 0.10885 0.03997 41 42 43 44 45 V V V V V Eigenvalues -- 0.18830 0.19675 0.19810 0.21133 0.21482 1 1 C 1S 0.20917 0.37189 -0.06498 -0.32809 -0.07386 2 1PX 0.11253 0.00636 0.13313 0.07100 -0.03222 3 1PY 0.37891 0.07756 0.19572 -0.03445 -0.02957 4 1PZ -0.07416 0.01851 -0.15299 -0.12195 0.04134 5 2 C 1S -0.31008 -0.15165 -0.22598 0.13869 -0.18054 6 1PX -0.05241 0.03032 0.06745 -0.05016 0.12006 7 1PY 0.30910 0.22366 0.01212 -0.21579 -0.26428 8 1PZ 0.14635 0.00251 -0.10356 0.02828 -0.24599 9 3 C 1S -0.26136 0.26095 -0.09311 -0.10276 -0.07059 10 1PX 0.16595 -0.13228 -0.06220 0.08487 -0.15018 11 1PY -0.02356 -0.12857 0.05960 0.08186 0.04721 12 1PZ -0.25329 0.16397 0.11068 -0.10545 0.23608 13 4 C 1S 0.14135 -0.30724 -0.20334 0.25795 -0.06702 14 1PX 0.18672 -0.10244 0.02801 0.01464 -0.05905 15 1PY 0.22090 -0.18834 0.17568 -0.08619 -0.02801 16 1PZ -0.21992 0.10112 0.00177 -0.04097 0.07972 17 5 H 1S 0.13184 -0.26890 0.30181 0.33247 -0.00637 18 6 H 1S 0.14762 0.05459 0.33168 -0.27059 0.01008 19 7 C 1S 0.20131 0.24380 -0.13491 0.23572 0.11343 20 1PX -0.04440 0.06779 -0.00943 0.04025 0.00533 21 1PY 0.07504 0.26065 -0.17376 0.29916 0.17451 22 1PZ 0.08193 -0.04227 -0.01880 0.00572 0.03127 23 8 C 1S 0.16123 -0.18271 -0.25604 -0.17356 0.15913 24 1PX 0.04718 -0.08716 -0.16635 -0.13214 0.11429 25 1PY -0.06647 -0.11879 -0.12124 -0.12152 0.07745 26 1PZ -0.08135 0.09636 0.20541 0.16195 -0.14670 27 9 H 1S -0.06477 -0.10888 0.20723 0.01386 0.29182 28 10 H 1S -0.05284 0.01646 0.26732 -0.03015 0.46239 29 11 S 1S 0.00006 0.00025 -0.00104 0.00005 -0.00036 30 1PX 0.00025 0.00052 -0.00227 -0.00002 -0.00062 31 1PY -0.00015 -0.00062 0.00137 0.00023 0.00015 32 1PZ 0.00007 0.00035 -0.00124 -0.00016 -0.00077 33 1D 0 0.00005 -0.00018 0.00029 0.00008 0.00020 34 1D+1 -0.00004 -0.00018 0.00068 -0.00007 0.00036 35 1D-1 -0.00007 -0.00015 0.00044 0.00000 0.00000 36 1D+2 -0.00016 -0.00018 0.00056 0.00000 -0.00003 37 1D-2 0.00000 0.00013 -0.00046 0.00010 -0.00015 38 12 O 1S -0.00004 -0.00008 0.00019 0.00000 -0.00007 39 1PX -0.00004 0.00005 -0.00012 -0.00002 0.00006 40 1PY 0.00002 0.00001 0.00026 -0.00013 0.00004 41 1PZ -0.00009 -0.00025 0.00048 0.00010 0.00007 42 13 O 1S 0.00003 0.00012 -0.00025 -0.00002 0.00000 43 1PX -0.00012 -0.00013 0.00041 0.00015 0.00011 44 1PY -0.00002 -0.00015 0.00023 0.00009 -0.00005 45 1PZ -0.00008 -0.00010 0.00003 0.00022 0.00001 46 14 C 1S -0.13198 -0.18176 0.07403 -0.12143 -0.08667 47 1PX -0.03800 0.05216 -0.02417 0.03347 -0.11135 48 1PY 0.15980 0.32779 -0.21951 0.36121 0.18094 49 1PZ 0.08815 -0.01066 -0.01052 0.02302 0.19867 50 15 H 1S -0.07926 -0.00306 0.04694 -0.08846 -0.22962 51 16 H 1S 0.11053 -0.07116 0.05595 -0.10301 0.16072 52 17 C 1S -0.10638 0.14285 0.16235 0.09315 -0.10523 53 1PX 0.08327 -0.12195 -0.21029 -0.15527 0.14875 54 1PY -0.03697 -0.09467 -0.15298 -0.14889 -0.06394 55 1PZ -0.13014 0.15229 0.26759 0.18676 -0.22981 56 18 H 1S 0.10934 0.01942 0.07077 0.11959 0.09850 57 19 H 1S -0.08161 0.00144 0.06126 0.03339 -0.18201 46 47 48 49 50 V V V V V Eigenvalues -- 0.21774 0.21930 0.22186 0.22397 0.22759 1 1 C 1S 0.04904 0.08972 -0.17376 -0.12489 -0.08492 2 1PX -0.01941 -0.09664 0.17377 -0.13949 0.01943 3 1PY 0.10762 -0.27304 0.02018 -0.15036 0.10388 4 1PZ 0.05734 0.07997 -0.25922 0.17049 -0.00527 5 2 C 1S -0.26505 0.17208 0.08214 0.05309 -0.15278 6 1PX 0.04385 -0.04476 -0.14658 0.06305 0.02730 7 1PY -0.07878 -0.04353 -0.02360 -0.19985 -0.10232 8 1PZ -0.09006 0.05950 0.21586 -0.14102 -0.06631 9 3 C 1S -0.17148 -0.32452 0.08917 0.06807 0.21924 10 1PX -0.00275 -0.03899 -0.13756 0.14423 0.05892 11 1PY -0.00677 0.15222 -0.14224 -0.23150 -0.08936 12 1PZ 0.00379 0.09969 0.16786 -0.27511 -0.11246 13 4 C 1S 0.13756 -0.06707 -0.30225 -0.04590 0.02086 14 1PX 0.01693 0.15974 -0.06545 0.03789 -0.07668 15 1PY -0.03624 0.21361 0.03261 0.41350 -0.02226 16 1PZ -0.03454 -0.18503 0.10536 0.04926 0.10947 17 5 H 1S -0.03294 -0.26240 0.34446 -0.13852 0.10459 18 6 H 1S -0.12645 0.25028 0.21900 0.37902 -0.04134 19 7 C 1S 0.09113 0.03603 0.11905 -0.01191 -0.06820 20 1PX -0.08047 -0.00473 -0.04608 0.01278 -0.13277 21 1PY 0.00533 0.10176 -0.02755 0.08169 0.06600 22 1PZ 0.12251 0.02825 0.06355 -0.00028 0.20688 23 8 C 1S 0.09921 0.01686 0.11837 0.04413 0.10393 24 1PX 0.01170 -0.03452 0.06444 -0.06531 -0.04071 25 1PY -0.11757 -0.04782 -0.02549 -0.08041 0.20530 26 1PZ -0.04655 0.03796 -0.09969 0.07657 0.11065 27 9 H 1S 0.12392 0.37990 0.03694 -0.37747 -0.26965 28 10 H 1S 0.29578 -0.15099 -0.22231 0.17156 0.18312 29 11 S 1S -0.00017 0.00009 0.00011 0.00004 -0.00021 30 1PX -0.00018 -0.00015 0.00004 0.00006 0.00001 31 1PY -0.00005 0.00048 0.00103 0.00031 -0.00061 32 1PZ -0.00043 0.00073 0.00000 -0.00023 -0.00075 33 1D 0 0.00010 0.00033 0.00059 0.00020 -0.00040 34 1D+1 0.00031 -0.00025 -0.00015 0.00004 0.00033 35 1D-1 -0.00004 0.00051 -0.00004 -0.00021 -0.00054 36 1D+2 -0.00008 0.00004 0.00022 0.00020 -0.00023 37 1D-2 -0.00005 0.00004 -0.00001 0.00009 -0.00026 38 12 O 1S -0.00006 0.00007 0.00014 0.00006 -0.00010 39 1PX 0.00007 -0.00052 -0.00005 0.00019 0.00046 40 1PY -0.00002 0.00031 0.00003 -0.00011 -0.00014 41 1PZ 0.00004 -0.00005 0.00023 0.00014 -0.00007 42 13 O 1S 0.00003 -0.00015 -0.00017 0.00000 0.00011 43 1PX 0.00008 0.00012 0.00038 0.00024 -0.00028 44 1PY -0.00006 0.00026 0.00035 0.00009 -0.00037 45 1PZ -0.00010 -0.00014 0.00033 0.00023 -0.00010 46 14 C 1S 0.03972 -0.01837 0.13712 0.16026 -0.13440 47 1PX 0.20397 0.16373 0.06383 -0.01993 0.19516 48 1PY 0.10204 0.09542 0.16180 0.17451 -0.10030 49 1PZ -0.27965 -0.22071 -0.06271 0.06189 -0.30419 50 15 H 1S 0.18686 0.19384 -0.09966 -0.24872 0.40618 51 16 H 1S -0.32959 -0.26959 -0.21592 -0.14206 -0.14820 52 17 C 1S 0.03683 -0.00368 0.16846 0.04987 0.01079 53 1PX 0.00443 0.00097 0.16154 -0.02895 0.08142 54 1PY 0.41375 -0.19347 0.13971 0.04347 -0.27915 55 1PZ 0.09538 -0.04904 -0.19965 0.05138 -0.18697 56 18 H 1S -0.38380 0.20138 -0.25750 -0.05092 0.22107 57 19 H 1S 0.25427 -0.15127 -0.23789 0.04292 -0.28689 51 52 53 54 55 V V V V V Eigenvalues -- 0.22830 0.23975 0.30626 0.31412 0.31741 1 1 C 1S -0.14396 0.03652 -0.00009 0.00015 0.00001 2 1PX 0.03733 0.04469 -0.00002 0.00013 -0.00002 3 1PY -0.08274 0.07974 0.00004 -0.00027 -0.00020 4 1PZ -0.07914 -0.04647 -0.00004 0.00037 0.00013 5 2 C 1S 0.09402 -0.09494 -0.00008 0.00022 0.00011 6 1PX -0.05232 -0.02982 0.00005 0.00051 0.00030 7 1PY -0.12317 0.04485 -0.00007 0.00014 0.00000 8 1PZ 0.05241 0.05251 0.00011 0.00070 0.00072 9 3 C 1S 0.04502 0.09973 0.00012 0.00008 0.00004 10 1PX -0.07112 -0.03687 0.00023 0.00020 0.00005 11 1PY -0.13772 0.03489 -0.00018 0.00001 -0.00015 12 1PZ 0.06931 0.06311 0.00005 -0.00001 -0.00008 13 4 C 1S -0.18763 -0.04072 -0.00004 0.00012 0.00002 14 1PX -0.03055 -0.04126 -0.00004 0.00012 0.00007 15 1PY 0.12570 -0.09298 -0.00003 -0.00021 -0.00013 16 1PZ 0.07747 0.03758 0.00008 0.00002 0.00004 17 5 H 1S 0.11729 0.04658 0.00011 -0.00039 -0.00017 18 6 H 1S 0.21804 -0.04819 -0.00001 -0.00024 -0.00009 19 7 C 1S 0.14043 -0.00196 -0.00007 0.00015 0.00008 20 1PX 0.00376 -0.04763 0.00028 -0.00003 0.00103 21 1PY 0.14786 -0.19449 -0.00001 0.00008 0.00028 22 1PZ 0.02386 0.03084 0.00024 -0.00027 0.00064 23 8 C 1S 0.12933 0.00761 0.00001 0.00002 0.00014 24 1PX 0.10283 0.10920 0.00023 -0.00026 0.00054 25 1PY -0.03564 0.12792 0.00003 0.00009 -0.00004 26 1PZ -0.15605 -0.12863 0.00007 -0.00019 -0.00005 27 9 H 1S -0.04102 -0.01521 -0.00029 -0.00016 -0.00008 28 10 H 1S -0.06700 0.01565 0.00004 -0.00056 -0.00043 29 11 S 1S -0.00011 0.00006 0.12705 -0.00056 -0.08482 30 1PX -0.00021 -0.00001 0.00017 -0.03402 -0.01380 31 1PY -0.00019 0.00047 0.00372 -0.00169 -0.02807 32 1PZ -0.00011 0.00023 -0.00696 -0.01202 0.04655 33 1D 0 -0.00012 0.00042 -0.34626 0.51012 -0.32642 34 1D+1 -0.00010 -0.00009 0.14871 0.64212 0.57631 35 1D-1 -0.00001 0.00014 0.74602 -0.17294 0.08529 36 1D+2 -0.00041 0.00027 -0.25501 -0.26138 0.70332 37 1D-2 -0.00024 0.00035 -0.30826 -0.46967 0.01190 38 12 O 1S -0.00006 0.00011 -0.07645 0.00032 0.05624 39 1PX -0.00006 -0.00009 0.08234 0.05595 -0.03611 40 1PY 0.00009 -0.00007 -0.04872 -0.00108 0.09941 41 1PZ -0.00017 0.00025 -0.21812 0.02401 0.10054 42 13 O 1S -0.00004 -0.00001 -0.07657 0.00046 0.05620 43 1PX -0.00024 0.00037 0.01725 0.05498 0.01979 44 1PY -0.00013 0.00024 0.22719 0.00055 -0.14155 45 1PZ -0.00012 0.00017 -0.06956 0.02462 -0.02921 46 14 C 1S -0.36544 0.39078 0.00017 0.00000 -0.00016 47 1PX 0.02343 0.05782 0.00012 0.00001 -0.00026 48 1PY -0.04203 0.13963 0.00015 0.00009 0.00033 49 1PZ -0.03888 -0.06112 0.00008 0.00007 -0.00019 50 15 H 1S 0.30943 -0.25627 -0.00027 -0.00011 0.00003 51 16 H 1S 0.21744 -0.40983 -0.00023 0.00000 -0.00003 52 17 C 1S -0.39134 -0.40763 0.00001 -0.00006 -0.00017 53 1PX -0.05723 -0.06890 0.00006 0.00000 -0.00002 54 1PY 0.14160 -0.12829 0.00003 -0.00003 0.00013 55 1PZ 0.11887 0.06963 -0.00009 0.00005 -0.00022 56 18 H 1S 0.13641 0.41818 -0.00005 0.00008 -0.00001 57 19 H 1S 0.44080 0.26951 -0.00009 0.00005 0.00003 56 57 V V Eigenvalues -- 0.32912 0.35496 1 1 C 1S -0.00003 -0.00002 2 1PX -0.00012 0.00004 3 1PY 0.00003 0.00004 4 1PZ -0.00017 0.00010 5 2 C 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.80411 32 1PZ 0.00000 0.84961 33 1D 0 0.00000 0.00000 0.06408 34 1D+1 0.00000 0.00000 0.00000 0.03170 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.19575 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.15367 37 1D-2 0.00000 0.09132 38 12 O 1S 0.00000 0.00000 1.86932 39 1PX 0.00000 0.00000 0.00000 1.57810 40 1PY 0.00000 0.00000 0.00000 0.00000 1.51618 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.60570 42 13 O 1S 0.00000 1.86934 43 1PX 0.00000 0.00000 1.58081 44 1PY 0.00000 0.00000 0.00000 1.49225 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62971 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12503 47 1PX 0.00000 1.06647 48 1PY 0.00000 0.00000 1.03746 49 1PZ 0.00000 0.00000 0.00000 1.11468 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84190 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84110 52 17 C 1S 0.00000 1.12463 53 1PX 0.00000 0.00000 1.03798 54 1PY 0.00000 0.00000 0.00000 1.13508 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.05498 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84159 57 19 H 1S 0.00000 0.84181 Gross orbital populations: 1 1 1 C 1S 1.10770 2 1PX 1.01531 3 1PY 0.99682 4 1PZ 1.02280 5 2 C 1S 1.11439 6 1PX 1.01506 7 1PY 1.00917 8 1PZ 1.03886 9 3 C 1S 1.11467 10 1PX 1.00327 11 1PY 1.00154 12 1PZ 1.03276 13 4 C 1S 1.10673 14 1PX 0.99987 15 1PY 1.06252 16 1PZ 0.98319 17 5 H 1S 0.85395 18 6 H 1S 0.85091 19 7 C 1S 1.08915 20 1PX 0.96266 21 1PY 0.95435 22 1PZ 0.95422 23 8 C 1S 1.08958 24 1PX 0.96085 25 1PY 0.94799 26 1PZ 0.95458 27 9 H 1S 0.84628 28 10 H 1S 0.84736 29 11 S 1S 1.90175 30 1PX 0.76736 31 1PY 0.80411 32 1PZ 0.84961 33 1D 0 0.06408 34 1D+1 0.03170 35 1D-1 0.19575 36 1D+2 0.15367 37 1D-2 0.09132 38 12 O 1S 1.86932 39 1PX 1.57810 40 1PY 1.51618 41 1PZ 1.60570 42 13 O 1S 1.86934 43 1PX 1.58081 44 1PY 1.49225 45 1PZ 1.62971 46 14 C 1S 1.12503 47 1PX 1.06647 48 1PY 1.03746 49 1PZ 1.11468 50 15 H 1S 0.84190 51 16 H 1S 0.84110 52 17 C 1S 1.12463 53 1PX 1.03798 54 1PY 1.13508 55 1PZ 1.05498 56 18 H 1S 0.84159 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142633 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177485 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152239 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152307 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853949 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850906 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.960377 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.953002 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847355 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.859347 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.569305 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572104 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.343641 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841097 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.352669 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841590 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841813 Mulliken charges: 1 1 C -0.142633 2 C -0.177485 3 C -0.152239 4 C -0.152307 5 H 0.146051 6 H 0.149094 7 C 0.039623 8 C 0.046998 9 H 0.153721 10 H 0.152645 11 S 1.140653 12 O -0.569305 13 O -0.572104 14 C -0.343641 15 H 0.158096 16 H 0.158903 17 C -0.352669 18 H 0.158410 19 H 0.158187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003418 2 C -0.024840 3 C 0.001482 4 C -0.003213 7 C 0.039623 8 C 0.046998 11 S 1.140653 12 O -0.569305 13 O -0.572104 14 C -0.026642 17 C -0.036072 APT charges: 1 1 C -0.142633 2 C -0.177485 3 C -0.152239 4 C -0.152307 5 H 0.146051 6 H 0.149094 7 C 0.039623 8 C 0.046998 9 H 0.153721 10 H 0.152645 11 S 1.140653 12 O -0.569305 13 O -0.572104 14 C -0.343641 15 H 0.158096 16 H 0.158903 17 C -0.352669 18 H 0.158410 19 H 0.158187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003418 2 C -0.024840 3 C 0.001482 4 C -0.003213 7 C 0.039623 8 C 0.046998 11 S 1.140653 12 O -0.569305 13 O -0.572104 14 C -0.026642 17 C -0.036072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3206 Y= -0.2604 Z= 1.5561 Tot= 1.6100 N-N= 3.274898977245D+02 E-N=-5.836260597877D+02 KE=-3.417614873538D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187909 -0.899728 2 O -1.119794 -0.876585 3 O -1.090160 -1.103833 4 O -1.012928 -1.021802 5 O -0.990339 -1.004534 6 O -0.903081 -0.909774 7 O -0.836451 -0.853251 8 O -0.767371 -0.773860 9 O -0.736358 -0.586299 10 O -0.719727 -0.733583 11 O -0.629022 -0.625484 12 O -0.605389 -0.577245 13 O -0.592133 -0.610783 14 O -0.560517 -0.382189 15 O -0.545372 -0.373201 16 O -0.540824 -0.361596 17 O -0.528258 -0.527286 18 O -0.524065 -0.498784 19 O -0.505719 -0.526073 20 O -0.493148 -0.492348 21 O -0.486860 -0.489544 22 O -0.448551 -0.444447 23 O -0.440728 -0.269322 24 O -0.440076 -0.265799 25 O -0.426805 -0.441141 26 O -0.400824 -0.421733 27 O -0.398450 -0.417477 28 O -0.352166 -0.240920 29 O -0.318910 -0.359453 30 V -0.028478 -0.310496 31 V -0.013745 -0.117878 32 V 0.015630 -0.079551 33 V 0.037318 -0.272104 34 V 0.038721 -0.272738 35 V 0.093914 -0.238466 36 V 0.113060 -0.000284 37 V 0.139910 -0.218286 38 V 0.142551 -0.214774 39 V 0.153671 -0.229816 40 V 0.167138 -0.199273 41 V 0.188301 -0.202731 42 V 0.196754 -0.214874 43 V 0.198096 -0.225308 44 V 0.211335 -0.207802 45 V 0.214818 -0.224046 46 V 0.217743 -0.238288 47 V 0.219298 -0.232122 48 V 0.221857 -0.222351 49 V 0.223975 -0.214896 50 V 0.227593 -0.220444 51 V 0.228300 -0.244629 52 V 0.239752 -0.242807 53 V 0.306256 -0.042659 54 V 0.314115 -0.115683 55 V 0.317409 -0.086632 56 V 0.329122 -0.092977 57 V 0.354962 -0.039780 Total kinetic energy from orbitals=-3.417614873538D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.975 4.625 123.798 -33.583 14.503 67.072 This type of calculation cannot be archived. EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:15:42 2017.