Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7924. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_ IRC_of_afterfreeze_TSopt_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.06572 -0.27945 -0.28921 O -1.8175 -1.38228 -1.15826 O -1.76744 1.13231 -0.44943 C 1.93657 1.17331 -0.49828 C 0.76313 0.99868 0.35213 C 0.48956 -0.33495 0.88056 C 1.42735 -1.40209 0.5413 C 2.51532 -1.17155 -0.23106 C 2.77896 0.14837 -0.76666 H 2.11115 2.17143 -0.90101 H 1.21393 -2.39393 0.93872 H 3.21906 -1.96711 -0.47639 H 3.66219 0.27819 -1.38828 C -0.12858 2.02231 0.52409 H -0.05662 2.95003 -0.03059 H -0.88634 2.0426 1.29971 C -0.67847 -0.61984 1.54626 H -1.24487 0.13051 2.08534 H -0.91041 -1.62621 1.87135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.065721 -0.279449 -0.289206 2 8 0 -1.817498 -1.382279 -1.158261 3 8 0 -1.767443 1.132310 -0.449428 4 6 0 1.936566 1.173314 -0.498281 5 6 0 0.763133 0.998677 0.352129 6 6 0 0.489555 -0.334954 0.880559 7 6 0 1.427351 -1.402093 0.541302 8 6 0 2.515317 -1.171550 -0.231061 9 6 0 2.778959 0.148373 -0.766662 10 1 0 2.111152 2.171432 -0.901012 11 1 0 1.213929 -2.393933 0.938717 12 1 0 3.219055 -1.967108 -0.476388 13 1 0 3.662186 0.278187 -1.388280 14 6 0 -0.128580 2.022314 0.524087 15 1 0 -0.056623 2.950026 -0.030593 16 1 0 -0.886336 2.042603 1.299711 17 6 0 -0.678472 -0.619843 1.546255 18 1 0 -1.244868 0.130513 2.085344 19 1 0 -0.910408 -1.626206 1.871346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425870 0.000000 3 O 1.451793 2.613065 0.000000 4 C 4.262926 4.589077 3.704558 0.000000 5 C 3.169753 3.822288 2.657850 1.459671 0.000000 6 C 2.810848 3.252102 3.002627 2.503979 1.460361 7 C 3.761865 3.663052 4.196600 2.823607 2.498133 8 C 4.667455 4.435921 4.868007 2.429968 2.849587 9 C 4.886913 4.860418 4.662461 1.353572 2.457288 10 H 4.881331 5.303709 4.040693 1.090372 2.182400 11 H 4.090836 3.822344 4.821817 3.913109 3.472334 12 H 5.550864 5.116038 5.871310 3.392272 3.938766 13 H 5.858997 5.730357 5.576006 2.138017 3.457259 14 C 3.116420 4.156199 2.103737 2.455782 1.368413 15 H 3.812199 4.810528 2.531091 2.710764 2.150869 16 H 3.050825 4.317234 2.159738 3.457921 2.169894 17 C 2.325778 3.032012 2.870305 3.772792 2.474625 18 H 2.545654 3.624558 2.775203 4.228957 2.791023 19 H 2.795798 3.171881 3.705390 4.643028 3.463924 6 7 8 9 10 6 C 0.000000 7 C 1.460597 0.000000 8 C 2.457499 1.354018 0.000000 9 C 2.861523 2.437531 1.448645 0.000000 10 H 3.476427 3.913813 3.433324 2.134662 0.000000 11 H 2.183459 1.089603 2.134528 3.438162 5.003216 12 H 3.457658 2.136618 1.090112 2.180184 4.305260 13 H 3.948311 3.397222 2.180872 1.087819 2.495499 14 C 2.462900 3.761354 4.214405 3.692082 2.658861 15 H 3.452478 4.633593 4.862350 4.053589 2.462334 16 H 2.778766 4.218325 4.923950 4.614368 3.720848 17 C 1.374263 2.460962 3.696420 4.230079 4.643526 18 H 2.162496 3.445824 4.604356 4.932083 4.934222 19 H 2.146832 2.698956 4.045049 4.870282 5.589083 11 12 13 14 15 11 H 0.000000 12 H 2.491030 0.000000 13 H 4.306867 2.463587 0.000000 14 C 4.634381 5.303122 4.590102 0.000000 15 H 5.577792 5.925117 4.776147 1.083281 0.000000 16 H 4.921817 6.007208 5.570234 1.084527 1.811505 17 C 2.664147 4.593139 5.315944 2.885862 3.951849 18 H 3.705842 5.557796 6.013905 2.694909 3.720050 19 H 2.443769 4.762408 5.929628 3.967122 5.028739 16 17 18 19 16 H 0.000000 17 C 2.681904 0.000000 18 H 2.098059 1.083723 0.000000 19 H 3.713153 1.082703 1.801033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575590 0.8106851 0.6887565 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.903646956951 -0.528082078109 -0.546520135987 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 O2 Shell 2 SP 6 bf 10 - 13 -3.434573467067 -2.612128749239 -2.188796080402 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 O3 Shell 3 SP 6 bf 14 - 17 -3.339983225486 2.139755797528 -0.849295836451 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 C4 Shell 4 SP 6 bf 18 - 21 3.659579378258 2.217242127881 -0.941614627220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 1.442112372967 1.887226025212 0.665427373447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 0.925124876985 -0.632971327115 1.664015353848 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 C7 Shell 7 SP 6 bf 30 - 33 2.697302485500 -2.649571782836 1.022912535183 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 34 - 37 4.753260267392 -2.213908650982 -0.436642009991 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 C9 Shell 9 SP 6 bf 38 - 41 5.251471444518 0.280384335515 -1.448781216490 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 H10 Shell 10 S 6 bf 42 - 42 3.989499104894 4.103411796184 -1.702665922444 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 H11 Shell 11 S 6 bf 43 - 43 2.293993354768 -4.523877750477 1.773918046284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 6.083132356696 -3.717295393808 -0.900242852993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 6.920528587688 0.525697243729 -2.623468995762 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 C14 Shell 14 SP 6 bf 46 - 49 -0.242980986166 3.821619614700 0.990380899806 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 -0.107001962822 5.574741224892 -0.057812391583 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 -1.674932301717 3.859960268211 2.456097841899 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 -1.282126268831 -1.171333515386 2.921998481605 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 -2.352459591593 0.246633826781 3.940729052856 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 -1.720421789188 -3.073083975655 3.536331439871 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 341.0561223796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824868915E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98978 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74637 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56406 -0.54221 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43957 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37831 -0.34188 -0.31063 Alpha virt. eigenvalues -- -0.03550 -0.00811 0.02268 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09320 0.10420 0.14091 0.14310 0.15864 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22496 0.22675 0.23312 0.28460 0.29404 Alpha virt. eigenvalues -- 0.30008 0.30522 0.33600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98978 1 1 S 1S 0.62513 -0.05903 0.05838 0.03920 -0.00584 2 1PX 0.12194 0.02340 0.01404 -0.03445 -0.01739 3 1PY 0.01074 0.16702 0.42137 0.08136 -0.00054 4 1PZ -0.18348 0.09967 0.09825 -0.05429 -0.04740 5 1D 0 -0.02562 -0.00849 -0.03369 -0.01124 -0.00119 6 1D+1 -0.01120 0.00764 0.00700 -0.00485 -0.00459 7 1D-1 0.04957 -0.02974 -0.05376 -0.00611 0.00755 8 1D+2 -0.08192 0.00797 -0.02459 -0.01970 -0.00527 9 1D-2 0.00390 0.01387 0.03386 0.00481 0.00161 10 2 O 1S 0.47505 -0.28162 -0.47914 -0.02369 0.05896 11 1PX -0.02952 0.02661 0.03268 -0.00839 -0.00905 12 1PY 0.22487 -0.07525 -0.09064 0.00982 0.01409 13 1PZ 0.14898 -0.05973 -0.10118 -0.01353 -0.00150 14 3 O 1S 0.39513 0.16881 0.59374 0.15443 0.03064 15 1PX -0.02489 0.01490 -0.04290 -0.05869 0.02194 16 1PY -0.23579 -0.03162 -0.17859 -0.06505 0.01463 17 1PZ 0.00755 0.03340 0.04036 -0.03081 0.00262 18 4 C 1S 0.02352 0.30734 -0.15126 0.14495 0.38237 19 1PX -0.01036 -0.03232 -0.00477 0.13177 -0.03110 20 1PY -0.00766 -0.09036 0.05322 -0.10980 0.01352 21 1PZ 0.00673 0.04646 -0.01381 -0.05435 0.01747 22 5 C 1S 0.06814 0.38386 -0.10949 -0.27885 0.29221 23 1PX -0.02352 0.01065 -0.04865 0.16611 0.03753 24 1PY -0.01770 -0.05943 0.03619 -0.04587 0.19153 25 1PZ 0.00483 -0.00585 0.01386 -0.08307 -0.08852 26 6 C 1S 0.09724 0.38054 -0.12654 -0.27210 -0.30986 27 1PX -0.03425 0.03690 -0.04710 0.15041 0.04026 28 1PY 0.00676 0.03567 0.01154 -0.08262 0.18565 29 1PZ -0.00916 -0.04392 0.02566 -0.06014 -0.06060 30 7 C 1S 0.03679 0.30311 -0.16210 0.14992 -0.36711 31 1PX -0.01453 0.00731 -0.01905 0.15426 0.03996 32 1PY 0.01570 0.10462 -0.04548 -0.00658 -0.01963 33 1PZ 0.00064 -0.03301 0.02460 -0.09603 -0.01959 34 8 C 1S 0.01744 0.28031 -0.16915 0.37490 -0.15809 35 1PX -0.00948 -0.07614 0.03866 -0.01531 0.08774 36 1PY 0.00541 0.07253 -0.03897 0.06651 0.07884 37 1PZ 0.00375 0.03008 -0.01483 -0.00706 -0.07867 38 9 C 1S 0.01504 0.27706 -0.16382 0.36629 0.17663 39 1PX -0.00850 -0.09264 0.04624 -0.03905 -0.04923 40 1PY -0.00031 -0.00291 0.00633 -0.04766 0.13502 41 1PZ 0.00493 0.06168 -0.03265 0.03946 -0.00473 42 10 H 1S 0.00663 0.09600 -0.04534 0.03484 0.17744 43 11 H 1S 0.01327 0.09192 -0.05026 0.03750 -0.16770 44 12 H 1S 0.00366 0.08048 -0.05194 0.14333 -0.06416 45 13 H 1S 0.00299 0.07876 -0.04969 0.13848 0.07082 46 14 C 1S 0.04403 0.20563 -0.00357 -0.33835 0.31406 47 1PX -0.00053 0.05323 -0.03956 -0.04405 0.08913 48 1PY -0.02945 -0.08544 0.00444 0.08568 -0.03177 49 1PZ -0.00115 -0.00992 0.00109 -0.01458 -0.04004 50 15 H 1S 0.01077 0.06882 -0.00173 -0.11753 0.14627 51 16 H 1S 0.02620 0.08189 0.01767 -0.15040 0.09585 52 17 C 1S 0.09888 0.18265 -0.02656 -0.30881 -0.30679 53 1PX -0.00116 0.08347 -0.03493 -0.07200 -0.09599 54 1PY 0.01568 0.03640 0.01520 -0.05431 0.02759 55 1PZ -0.04587 -0.04856 0.01267 0.04144 0.04128 56 18 H 1S 0.04546 0.07305 0.00807 -0.13950 -0.09540 57 19 H 1S 0.03503 0.05695 -0.01688 -0.10558 -0.14016 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74637 -0.71336 1 1 S 1S -0.04020 0.03300 -0.00720 -0.41624 -0.31026 2 1PX -0.01676 0.03053 0.00519 0.01561 0.02092 3 1PY 0.00278 -0.03429 0.01490 -0.00274 -0.00061 4 1PZ -0.05382 0.07898 -0.02605 -0.08777 -0.00341 5 1D 0 -0.00180 0.00709 -0.00204 -0.00192 0.00133 6 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 7 1D-1 0.00821 0.00405 0.00036 0.01272 -0.00115 8 1D+2 -0.00411 0.01051 0.00028 -0.00767 -0.00643 9 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 10 2 O 1S 0.06565 -0.01850 -0.00103 0.40023 0.31380 11 1PX -0.00670 0.00849 0.00029 0.03158 0.03583 12 1PY 0.00566 -0.00713 0.00752 -0.14194 -0.15223 13 1PZ -0.01141 0.02218 -0.01056 -0.13644 -0.11187 14 3 O 1S 0.05730 -0.05202 -0.03124 0.41795 0.29743 15 1PX 0.03513 0.04905 -0.00424 0.07432 0.01836 16 1PY 0.03707 0.03391 -0.03225 0.25295 0.15728 17 1PZ 0.00890 0.05780 -0.01114 -0.02197 -0.04158 18 4 C 1S -0.30081 -0.17148 -0.28635 -0.07340 0.10649 19 1PX -0.13941 0.14434 -0.05283 0.15117 -0.18564 20 1PY 0.06903 -0.04316 -0.17305 -0.07628 0.08893 21 1PZ 0.07017 -0.08809 0.08584 -0.08121 0.10126 22 5 C 1S 0.10900 -0.19982 0.21721 -0.14622 0.16038 23 1PX -0.13700 -0.17438 -0.10176 -0.08230 0.11984 24 1PY 0.14118 0.14461 -0.25722 -0.06302 0.03440 25 1PZ 0.04164 0.06547 0.14593 0.06731 -0.08908 26 6 C 1S -0.13611 -0.18346 0.20374 0.16164 -0.13084 27 1PX 0.14829 -0.22225 0.01416 0.04669 -0.09423 28 1PY 0.01976 -0.00018 0.30590 -0.10023 0.13131 29 1PZ -0.08524 0.12749 -0.08086 0.02874 0.05407 30 7 C 1S 0.28027 -0.19859 -0.29881 0.04922 -0.12700 31 1PX 0.16261 0.12123 0.01987 -0.15541 0.18482 32 1PY -0.05315 -0.07516 0.18808 0.06577 -0.06207 33 1PZ -0.08800 -0.06446 -0.06068 0.09170 -0.09866 34 8 C 1S 0.30181 0.27577 0.10335 -0.14682 0.19176 35 1PX -0.08475 0.16806 0.14123 -0.00152 0.04878 36 1PY -0.14292 0.05051 0.14544 0.10884 -0.12682 37 1PZ 0.09581 -0.12545 -0.13062 -0.02693 0.00520 38 9 C 1S -0.26376 0.30212 0.10921 0.16773 -0.18828 39 1PX 0.03367 0.11951 0.06536 0.05370 -0.07114 40 1PY -0.20567 -0.15410 -0.22694 0.06331 -0.09161 41 1PZ 0.03406 -0.03764 0.02124 -0.05291 0.07410 42 10 H 1S -0.12567 -0.06558 -0.24988 -0.04239 0.05753 43 11 H 1S 0.11608 -0.07446 -0.25267 0.02479 -0.06666 44 12 H 1S 0.15048 0.18175 0.05565 -0.11084 0.16349 45 13 H 1S -0.12732 0.19349 0.05827 0.12455 -0.15388 46 14 C 1S 0.36724 0.27456 -0.14999 0.12105 -0.20907 47 1PX 0.01732 -0.09128 0.02551 -0.14432 0.10417 48 1PY -0.00278 0.05762 -0.17509 0.07449 -0.11820 49 1PZ -0.00293 0.04998 0.04928 0.02351 -0.07146 50 15 H 1S 0.16772 0.13584 -0.17388 0.08580 -0.13450 51 16 H 1S 0.15459 0.19285 -0.06932 0.12495 -0.16420 52 17 C 1S -0.33204 0.31782 -0.16511 -0.09023 0.23973 53 1PX -0.02957 -0.09552 0.07828 0.16669 -0.10611 54 1PY 0.00329 0.02343 0.14299 -0.01687 0.00507 55 1PZ 0.01044 0.05888 -0.08029 -0.02334 0.13814 56 18 H 1S -0.13518 0.20954 -0.07443 -0.10494 0.18000 57 19 H 1S -0.14844 0.15589 -0.17934 -0.06037 0.15025 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56406 -0.54221 1 1 S 1S -0.03067 -0.00729 0.01920 0.00640 0.07334 2 1PX 0.00187 0.06361 0.04063 0.39739 -0.22136 3 1PY 0.03493 0.00450 -0.02745 -0.18203 -0.30995 4 1PZ -0.08730 0.08965 -0.00901 0.21513 -0.00475 5 1D 0 -0.00266 -0.00280 0.00170 -0.01166 0.01550 6 1D+1 -0.00336 0.00289 -0.00068 -0.01495 0.01177 7 1D-1 -0.01245 0.01549 0.00855 0.01634 0.06068 8 1D+2 -0.00075 0.00396 0.00906 0.03257 -0.01042 9 1D-2 0.00187 0.00698 -0.00372 0.00075 -0.02733 10 2 O 1S -0.00686 0.05607 -0.05046 -0.08511 -0.25807 11 1PX 0.00312 0.04402 0.01646 0.29502 -0.30320 12 1PY 0.02292 -0.05154 0.05077 -0.00598 0.20716 13 1PZ -0.04018 0.00133 0.03758 0.26838 0.35895 14 3 O 1S -0.01548 -0.02772 0.00320 0.09495 0.27030 15 1PX -0.02272 0.07680 0.03990 0.45788 -0.05660 16 1PY -0.06261 -0.00526 0.04520 0.12507 0.48174 17 1PZ -0.09590 0.13682 0.01584 0.15940 -0.00976 18 4 C 1S 0.00561 0.08367 0.17286 -0.01072 0.01857 19 1PX -0.00715 0.23850 0.00789 -0.08603 -0.04007 20 1PY 0.27426 0.02778 0.20115 -0.05531 0.01587 21 1PZ -0.07675 -0.16290 -0.07567 -0.05893 0.05470 22 5 C 1S 0.09189 -0.02707 -0.21231 0.01077 0.06870 23 1PX -0.11632 -0.17200 0.10951 -0.11245 0.09377 24 1PY 0.15451 -0.16596 -0.13997 -0.01963 -0.13606 25 1PZ 0.02307 0.17006 -0.05914 -0.21458 0.02849 26 6 C 1S 0.10238 -0.02694 0.20188 -0.05855 0.02357 27 1PX -0.15145 -0.08166 -0.15999 -0.10881 0.12615 28 1PY -0.05262 0.27303 -0.03026 -0.07581 0.08687 29 1PZ 0.09880 -0.01198 0.06006 -0.20848 -0.02690 30 7 C 1S 0.00616 0.07844 -0.18116 0.00646 -0.00809 31 1PX -0.11186 0.19908 0.05155 -0.07892 -0.04897 32 1PY -0.22481 -0.20056 0.18757 -0.05273 -0.05387 33 1PZ 0.12764 -0.07267 -0.10216 -0.08097 0.08923 34 8 C 1S 0.03731 -0.02563 0.18478 -0.01417 -0.02102 35 1PX 0.25913 -0.12204 0.10268 -0.04023 0.13831 36 1PY -0.22793 -0.24827 -0.12707 0.01215 -0.11636 37 1PZ -0.11131 0.14840 -0.04238 -0.07631 -0.02695 38 9 C 1S 0.03853 -0.03064 -0.19098 0.01689 -0.01875 39 1PX 0.30362 -0.01592 -0.14057 -0.04022 0.10127 40 1PY -0.00777 0.30614 -0.03164 -0.03922 0.03053 41 1PZ -0.20118 -0.07348 0.09193 -0.05551 -0.04719 42 10 H 1S 0.18352 0.11603 0.24057 -0.03682 -0.00001 43 11 H 1S 0.17602 0.10696 -0.24349 0.02839 0.06240 44 12 H 1S 0.25532 0.03186 0.20999 -0.02009 0.12029 45 13 H 1S 0.25324 0.02632 -0.21275 0.00520 0.07153 46 14 C 1S -0.06480 -0.05330 0.01715 -0.04883 -0.03250 47 1PX 0.22163 -0.17280 -0.20501 -0.07232 -0.13512 48 1PY -0.15031 -0.20792 0.29086 -0.13064 -0.00031 49 1PZ -0.09518 0.21570 -0.00981 -0.19732 0.06748 50 15 H 1S -0.07236 -0.22053 0.18067 -0.03618 -0.04295 51 16 H 1S -0.19355 0.16452 0.10405 -0.08763 0.09216 52 17 C 1S -0.06815 -0.05980 -0.02743 -0.04070 -0.01662 53 1PX 0.25318 -0.06624 0.26023 -0.09829 -0.07593 54 1PY -0.02649 0.32447 0.11946 -0.11937 -0.06348 55 1PZ -0.14575 -0.02024 -0.21393 -0.22752 0.09503 56 18 H 1S -0.18854 0.14151 -0.11883 -0.11868 0.02517 57 19 H 1S -0.07798 -0.21226 -0.17337 0.02491 0.06901 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49623 1 1 S 1S 0.07586 -0.00176 0.08349 0.05267 -0.02529 2 1PX -0.04413 -0.00826 -0.24959 -0.12780 0.11594 3 1PY 0.07969 -0.05563 -0.06323 -0.05541 -0.05334 4 1PZ 0.34074 -0.00678 0.24315 0.13840 -0.02361 5 1D 0 -0.04882 0.00616 -0.04657 -0.01239 0.00821 6 1D+1 0.01742 -0.00052 0.03384 0.02077 -0.01472 7 1D-1 0.01002 0.00271 0.02941 0.00888 0.02583 8 1D+2 -0.04060 0.00255 -0.05456 -0.01551 0.00854 9 1D-2 0.00601 -0.00171 -0.00102 -0.00293 -0.00699 10 2 O 1S 0.20939 -0.04104 0.06814 0.02741 -0.06065 11 1PX 0.03616 -0.02991 -0.24978 -0.14085 0.10615 12 1PY -0.37224 0.03636 -0.27063 -0.13998 0.12737 13 1PZ 0.02232 0.05647 0.17391 0.10530 0.08052 14 3 O 1S -0.08610 0.05105 0.05626 0.05436 0.03575 15 1PX -0.12500 0.02951 -0.23441 -0.11517 0.12705 16 1PY -0.12781 0.06881 0.09118 0.10323 0.05866 17 1PZ 0.40003 -0.05119 0.28518 0.05737 0.02359 18 4 C 1S 0.01938 -0.06578 0.01679 -0.06880 0.04247 19 1PX -0.14691 0.06121 0.08296 -0.07942 -0.08192 20 1PY 0.17267 0.40614 -0.01161 -0.10168 0.18477 21 1PZ 0.06723 -0.17334 -0.05842 0.00142 0.14735 22 5 C 1S 0.02339 -0.04405 -0.02538 -0.01000 -0.05465 23 1PX 0.17780 -0.17317 -0.15856 0.01782 0.13891 24 1PY -0.12376 0.06567 0.24154 -0.02065 0.22695 25 1PZ -0.05097 0.06955 0.03744 -0.13023 0.01368 26 6 C 1S 0.03941 0.04615 -0.03064 0.01776 -0.04988 27 1PX 0.21386 0.15709 -0.19041 -0.15511 0.01937 28 1PY -0.03496 -0.03208 -0.13903 0.07413 -0.14792 29 1PZ -0.14811 -0.08081 0.08455 0.01850 0.20632 30 7 C 1S 0.02385 0.05962 -0.02714 0.05501 0.06996 31 1PX -0.18466 0.11716 0.03914 0.06119 -0.08363 32 1PY 0.06929 0.40574 0.02027 -0.12805 -0.03321 33 1PZ 0.09989 -0.17750 -0.07182 -0.05223 0.21988 34 8 C 1S -0.02188 0.03198 0.05393 -0.04951 0.00716 35 1PX 0.17846 -0.24006 -0.09792 -0.13000 0.09972 36 1PY -0.04150 0.11272 0.13235 0.02559 0.33996 37 1PZ -0.10172 0.12755 0.00210 0.02957 -0.01306 38 9 C 1S -0.03622 -0.03054 0.01381 0.05908 0.02612 39 1PX 0.20487 0.23895 -0.18037 0.03987 0.03034 40 1PY -0.11156 -0.06668 -0.04186 0.00127 -0.28764 41 1PZ -0.09242 -0.14939 0.11768 -0.08949 0.20263 42 10 H 1S 0.09238 0.29309 0.02053 -0.10797 0.09918 43 11 H 1S 0.02116 -0.29562 -0.05228 0.08176 0.12641 44 12 H 1S 0.11412 -0.17807 -0.09170 -0.11141 -0.13534 45 13 H 1S 0.13045 0.17867 -0.15477 0.09520 -0.07940 46 14 C 1S -0.02745 -0.02138 0.01514 -0.03236 -0.04339 47 1PX -0.13807 0.11010 0.10600 0.15919 -0.01870 48 1PY 0.10689 -0.08635 -0.26401 0.25769 -0.12945 49 1PZ 0.09362 -0.08797 0.07893 -0.37959 0.16355 50 15 H 1S 0.01255 -0.01775 -0.18760 0.29803 -0.17268 51 16 H 1S 0.12403 -0.11248 -0.01219 -0.27500 0.09314 52 17 C 1S -0.06364 0.02054 -0.01741 0.02975 -0.02588 53 1PX -0.20517 -0.13044 0.18665 0.00441 0.06045 54 1PY 0.00295 0.02090 -0.13421 0.43058 0.38962 55 1PZ 0.02539 0.09351 -0.20412 -0.08189 0.05948 56 18 H 1S 0.07370 0.09690 -0.20732 0.17907 0.18913 57 19 H 1S 0.00461 0.02803 0.00569 -0.28431 -0.27228 21 22 23 24 25 O O O O O Eigenvalues -- -0.47867 -0.45412 -0.43957 -0.43349 -0.42442 1 1 S 1S 0.00178 0.01384 -0.02026 0.01517 0.00919 2 1PX 0.15965 -0.01827 0.05196 -0.01912 -0.00138 3 1PY -0.07417 -0.01716 -0.04457 -0.01176 0.07675 4 1PZ 0.14037 0.02939 0.01619 0.00641 0.02167 5 1D 0 -0.05224 -0.00904 -0.03623 -0.01712 0.06998 6 1D+1 -0.02175 0.00630 -0.03868 0.01340 -0.02839 7 1D-1 -0.01106 -0.00261 -0.07588 -0.03882 0.12124 8 1D+2 -0.03278 -0.00840 -0.02052 -0.00531 0.03995 9 1D-2 -0.02975 0.03551 -0.12959 0.04152 -0.10615 10 2 O 1S -0.00496 0.00496 -0.01087 0.01009 0.00142 11 1PX 0.26784 -0.10651 0.47292 -0.13694 0.32045 12 1PY -0.14324 -0.07516 -0.11328 -0.15169 0.45469 13 1PZ 0.29529 0.04343 0.29284 0.03678 -0.28819 14 3 O 1S 0.04370 0.00161 0.04426 -0.00843 -0.00580 15 1PX 0.01569 0.13939 -0.46506 0.11676 -0.32760 16 1PY -0.02689 -0.04892 0.08790 -0.08758 0.26583 17 1PZ 0.03742 -0.00739 -0.34533 -0.12918 0.51036 18 4 C 1S -0.03336 -0.00312 -0.00503 -0.01066 -0.01873 19 1PX 0.22431 0.26406 0.03535 0.10762 0.08861 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0.00009 -0.00057 -0.00023 44 12 H 1S -0.10507 0.05574 -0.00007 -0.00014 0.00029 45 13 H 1S -0.29176 -0.18610 -0.00008 -0.00006 0.00037 46 14 C 1S 0.04876 -0.16127 0.00775 -0.00194 0.00290 47 1PX 0.04154 0.07936 -0.01337 0.00479 -0.00949 48 1PY 0.06225 -0.05348 -0.00260 0.00313 0.00070 49 1PZ -0.06626 -0.05643 -0.01227 0.00350 -0.00693 50 15 H 1S -0.10264 0.10536 -0.00095 -0.00007 -0.00051 51 16 H 1S 0.03142 0.20977 -0.00228 -0.00071 0.00207 52 17 C 1S -0.03403 0.49638 0.00251 -0.01531 -0.02164 53 1PX 0.01153 -0.06923 0.00425 0.02666 0.01338 54 1PY 0.09827 -0.07362 0.00279 -0.00331 -0.00390 55 1PZ -0.02209 0.15954 -0.00078 0.02031 0.03084 56 18 H 1S -0.02276 -0.38531 -0.00162 0.00434 0.00679 57 19 H 1S 0.09211 -0.44196 0.00070 0.00304 0.00267 56 57 V V Eigenvalues -- 0.30522 0.33600 1 1 S 1S -0.02453 0.01348 2 1PX -0.00694 0.00006 3 1PY 0.00354 -0.20608 4 1PZ 0.01746 -0.06898 5 1D 0 0.12202 0.35664 6 1D+1 0.32292 -0.12085 7 1D-1 0.34384 0.72243 8 1D+2 0.34723 0.14937 9 1D-2 0.77320 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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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101761 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852582 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848823 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529537 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826661 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826406 Mulliken charges: 1 1 S 1.191556 2 O -0.621926 3 O -0.645490 4 C -0.079368 5 C -0.141676 6 C 0.191494 7 C -0.242978 8 C -0.058332 9 C -0.208988 10 H 0.143531 11 H 0.161789 12 H 0.142556 13 H 0.153602 14 C -0.101761 15 H 0.147418 16 H 0.151177 17 C -0.529537 18 H 0.173339 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191556 2 O -0.621926 3 O -0.645490 4 C 0.064163 5 C -0.141676 6 C 0.191494 7 C -0.081189 8 C 0.084224 9 C -0.055385 14 C 0.196835 17 C -0.182605 APT charges: 1 1 S 1.191556 2 O -0.621926 3 O -0.645490 4 C -0.079368 5 C -0.141676 6 C 0.191494 7 C -0.242978 8 C -0.058332 9 C -0.208988 10 H 0.143531 11 H 0.161789 12 H 0.142556 13 H 0.153602 14 C -0.101761 15 H 0.147418 16 H 0.151177 17 C -0.529537 18 H 0.173339 19 H 0.173594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.191556 2 O -0.621926 3 O -0.645490 4 C 0.064163 5 C -0.141676 6 C 0.191494 7 C -0.081189 8 C 0.084224 9 C -0.055385 14 C 0.196835 17 C -0.182605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4357 Y= 1.3966 Z= 2.4959 Tot= 2.8931 N-N= 3.410561223796D+02 E-N=-6.106924762945D+02 KE=-3.438835912764D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910247 2 O -1.097432 -1.073425 3 O -1.081538 -0.901366 4 O -1.015905 -1.014819 5 O -0.989779 -1.004422 6 O -0.902943 -0.910541 7 O -0.846325 -0.860944 8 O -0.773038 -0.778208 9 O -0.746369 -0.663279 10 O -0.713357 -0.678474 11 O -0.633009 -0.623534 12 O -0.610612 -0.581182 13 O -0.591281 -0.608816 14 O -0.564062 -0.456991 15 O -0.542214 -0.411892 16 O -0.534579 -0.438570 17 O -0.527154 -0.524020 18 O -0.517159 -0.439317 19 O -0.510286 -0.510922 20 O -0.496230 -0.483941 21 O -0.478674 -0.444179 22 O -0.454120 -0.442703 23 O -0.439573 -0.332684 24 O -0.433494 -0.429617 25 O -0.424417 -0.287681 26 O -0.399870 -0.381552 27 O -0.378309 -0.372117 28 O -0.341881 -0.293120 29 O -0.310630 -0.335618 30 V -0.035495 -0.293181 31 V -0.008113 -0.172486 32 V 0.022684 -0.138796 33 V 0.031840 -0.272263 34 V 0.045110 -0.197302 35 V 0.093202 -0.224351 36 V 0.104203 -0.046576 37 V 0.140909 -0.216704 38 V 0.143098 -0.210929 39 V 0.158637 -0.229729 40 V 0.169269 -0.198190 41 V 0.181681 -0.213825 42 V 0.187313 -0.207660 43 V 0.193698 -0.211948 44 V 0.206806 -0.223446 45 V 0.208172 -0.236772 46 V 0.212834 -0.253225 47 V 0.214346 -0.248356 48 V 0.214707 -0.242331 49 V 0.223186 -0.221087 50 V 0.224963 -0.220849 51 V 0.226746 -0.233524 52 V 0.233118 -0.242226 53 V 0.284600 -0.064571 54 V 0.294036 -0.120916 55 V 0.300078 -0.096006 56 V 0.305224 -0.103165 57 V 0.336005 -0.038828 Total kinetic energy from orbitals=-3.438835912764D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.462 -5.280 124.281 -19.039 1.577 50.882 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010745 0.000028079 -0.000023623 2 8 -0.000001075 -0.000000792 -0.000002323 3 8 -0.000014335 -0.000024439 -0.000012164 4 6 0.000008162 -0.000004427 -0.000009699 5 6 -0.000028010 0.000026538 -0.000001185 6 6 -0.000009456 -0.000008770 0.000014110 7 6 0.000004714 -0.000001482 -0.000003616 8 6 -0.000004769 -0.000006250 0.000004455 9 6 -0.000002561 0.000009989 -0.000000927 10 1 -0.000000105 0.000000068 -0.000000019 11 1 0.000000260 -0.000000005 0.000000072 12 1 0.000000339 -0.000000262 -0.000000065 13 1 0.000000343 0.000000111 0.000000163 14 6 0.000046333 -0.000007755 0.000023026 15 1 -0.000009345 -0.000008102 -0.000004467 16 1 -0.000005196 0.000001802 -0.000001430 17 6 0.000025205 -0.000003726 0.000011585 18 1 -0.000002363 0.000002998 0.000000604 19 1 0.000002604 -0.000003573 0.000005503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046333 RMS 0.000012192 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 0.2656 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 16 0 -2.028828 -0.270871 -0.276054 2 8 0 -1.777801 -1.375610 -1.139250 3 8 0 -1.741774 1.136455 -0.437133 4 6 0 1.980793 1.182899 -0.479046 5 6 0 0.806373 1.011924 0.374458 6 6 0 0.531177 -0.325817 0.903867 7 6 0 1.469555 -1.393829 0.560393 8 6 0 2.556361 -1.163517 -0.211373 9 6 0 2.820705 0.157855 -0.747751 10 1 0 2.155349 2.180935 -0.882161 11 1 0 1.255432 -2.385647 0.957701 12 1 0 3.260364 -1.958458 -0.457715 13 1 0 3.703628 0.285567 -1.370362 14 6 0 -0.070137 2.040523 0.555751 15 1 0 0.008152 2.972966 0.010453 16 1 0 -0.847362 2.051824 1.312021 17 6 0 -0.625423 -0.610125 1.579994 18 1 0 -1.204955 0.142026 2.102318 19 1 0 -0.860772 -1.615693 1.904359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424278 0.000000 3 O 1.445307 2.608589 0.000000 4 C 4.269861 4.594439 3.723094 0.000000 5 C 3.179165 3.830089 2.677170 1.461837 0.000000 6 C 2.819372 3.256957 3.017089 2.507999 1.464772 7 C 3.768204 3.665301 4.208329 2.825124 2.502405 8 C 4.671718 4.437442 4.880041 2.430760 2.852753 9 C 4.891244 4.863233 4.676575 1.352172 2.458927 10 H 4.887336 5.308933 4.059133 1.090434 2.182983 11 H 4.096436 3.823333 4.830529 3.914705 3.476394 12 H 5.554863 5.117354 5.882202 3.392032 3.941796 13 H 5.862438 5.732275 5.589931 2.137243 3.459202 14 C 3.141800 4.178409 2.144185 2.452068 1.363507 15 H 3.841074 4.839582 2.575917 2.708369 2.148334 16 H 3.051680 4.315292 2.167351 3.458528 2.166853 17 C 2.351501 3.050939 2.892332 3.774513 2.476772 18 H 2.550667 3.624794 2.779546 4.230349 2.790638 19 H 2.815512 3.187811 3.719284 4.646206 3.467613 6 7 8 9 10 6 C 0.000000 7 C 1.462593 0.000000 8 C 2.459038 1.352706 0.000000 9 C 2.864213 2.438149 1.450380 0.000000 10 H 3.480177 3.915382 3.434548 2.133920 0.000000 11 H 2.184112 1.089681 2.133718 3.439193 5.004859 12 H 3.459463 2.135966 1.090063 2.180872 4.305321 13 H 3.950993 3.396950 2.181586 1.087891 2.495582 14 C 2.466237 3.763701 4.213411 3.687888 2.653317 15 H 3.457413 4.637567 4.863441 4.050948 2.456528 16 H 2.778513 4.219665 4.923867 4.613512 3.721206 17 C 1.369563 2.458192 3.693099 4.228946 4.645957 18 H 2.160860 3.448099 4.604899 4.932451 4.935170 19 H 2.145295 2.699239 4.044450 4.871594 5.592500 11 12 13 14 15 11 H 0.000000 12 H 2.491114 0.000000 13 H 4.306846 2.462733 0.000000 14 C 4.637852 5.301999 4.585965 0.000000 15 H 5.582805 5.925792 4.773396 1.083018 0.000000 16 H 4.923254 6.007307 5.570130 1.084505 1.809554 17 C 2.660327 4.590164 5.314841 2.895402 3.962753 18 H 3.708474 5.559216 6.014507 2.698883 3.723136 19 H 2.442807 4.762420 5.930626 3.976401 5.039613 16 17 18 19 16 H 0.000000 17 C 2.684593 0.000000 18 H 2.097563 1.083702 0.000000 19 H 3.715067 1.082483 1.802006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487825 0.8073028 0.6866337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6904077699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.078776 0.017734 0.037933 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553856720143E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001147564 -0.000539115 -0.001551818 2 8 -0.000205634 -0.000367264 -0.000123157 3 8 -0.001666042 -0.000107238 -0.000844360 4 6 0.000123965 0.000085725 0.000037261 5 6 0.000432655 0.000016700 0.000169570 6 6 0.000340475 0.000111140 0.000094775 7 6 -0.000056464 -0.000033102 0.000010781 8 6 0.000044146 -0.000020736 -0.000105878 9 6 0.000063531 -0.000134771 -0.000079804 10 1 0.000019955 -0.000000644 -0.000010346 11 1 -0.000001835 -0.000007926 -0.000010352 12 1 -0.000004234 -0.000005269 -0.000012878 13 1 -0.000004002 -0.000016159 -0.000018178 14 6 0.000919382 0.000829661 0.000989300 15 1 0.000198595 0.000083315 0.000208571 16 1 0.000141791 0.000061651 -0.000110607 17 6 0.000640224 0.000085273 0.001219882 18 1 0.000069678 -0.000050082 -0.000003121 19 1 0.000091376 0.000008839 0.000140359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666042 RMS 0.000472264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002791 at pt 24 Maximum DWI gradient std dev = 0.070906175 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 0.26553 # 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 16 0 -2.033957 -0.272047 -0.283355 2 8 0 -1.779743 -1.378963 -1.140442 3 8 0 -1.757769 1.132612 -0.444507 4 6 0 1.983758 1.183220 -0.479258 5 6 0 0.808929 1.015408 0.377039 6 6 0 0.532199 -0.325534 0.907095 7 6 0 1.470234 -1.394608 0.559683 8 6 0 2.556022 -1.164750 -0.212026 9 6 0 2.821117 0.157616 -0.748911 10 1 0 2.158498 2.181052 -0.882916 11 1 0 1.255218 -2.386485 0.956526 12 1 0 3.259720 -1.959499 -0.459651 13 1 0 3.703352 0.283397 -1.373003 14 6 0 -0.054373 2.048917 0.567368 15 1 0 0.032754 2.986766 0.033211 16 1 0 -0.847414 2.053349 1.306455 17 6 0 -0.614030 -0.608974 1.594040 18 1 0 -1.204398 0.144439 2.101543 19 1 0 -0.850733 -1.613529 1.919856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422845 0.000000 3 O 1.440595 2.606303 0.000000 4 C 4.277641 4.600640 3.742031 0.000000 5 C 3.189931 3.838878 2.697520 1.463430 0.000000 6 C 2.829344 3.263004 3.032651 2.511043 1.468219 7 C 3.774945 3.667836 4.220811 2.826359 2.505765 8 C 4.676527 4.439222 4.892925 2.431432 2.855244 9 C 4.896232 4.866444 4.691426 1.351202 2.460176 10 H 4.894266 5.315051 4.077816 1.090477 2.183471 11 H 4.102052 3.824051 4.839942 3.915999 3.479635 12 H 5.558919 5.118269 5.893774 3.391924 3.944173 13 H 5.866221 5.734269 5.604205 2.136695 3.460660 14 C 3.166916 4.200462 2.182903 2.449252 1.360020 15 H 3.871869 4.870544 2.621465 2.705886 2.146373 16 H 3.056607 4.317095 2.177699 3.458530 2.164396 17 C 2.377882 3.070694 2.914950 3.776113 2.478815 18 H 2.559173 3.627981 2.786589 4.231305 2.790339 19 H 2.837910 3.206791 3.735535 4.648860 3.470746 6 7 8 9 10 6 C 0.000000 7 C 1.464077 0.000000 8 C 2.460198 1.351778 0.000000 9 C 2.866170 2.438586 1.451610 0.000000 10 H 3.483097 3.916649 3.435478 2.133380 0.000000 11 H 2.184655 1.089742 2.133129 3.439913 5.006182 12 H 3.460810 2.135510 1.090016 2.181335 4.305346 13 H 3.952955 3.396732 2.182054 1.087957 2.495566 14 C 2.469312 3.765946 4.212988 3.684840 2.649072 15 H 3.461857 4.641116 4.864371 4.048552 2.450970 16 H 2.778832 4.221086 4.923954 4.612640 3.720909 17 C 1.366043 2.455864 3.690527 4.228157 4.648276 18 H 2.159480 3.449587 4.605142 4.932548 4.935976 19 H 2.144089 2.699053 4.043798 4.872551 5.595521 11 12 13 14 15 11 H 0.000000 12 H 2.491164 0.000000 13 H 4.306777 2.462032 0.000000 14 C 4.641042 5.301450 4.582858 0.000000 15 H 5.587375 5.926361 4.770632 1.082809 0.000000 16 H 4.925002 6.007548 5.569712 1.084059 1.807516 17 C 2.657077 4.587755 5.314080 2.903732 3.972891 18 H 3.710304 5.560092 6.014797 2.702460 3.726576 19 H 2.441413 4.762098 5.931352 3.984586 5.050020 16 17 18 19 16 H 0.000000 17 C 2.687962 0.000000 18 H 2.098462 1.083387 0.000000 19 H 3.717832 1.082273 1.802371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396322 0.8036841 0.6843377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2985761810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000389 0.000180 0.000272 Rot= 1.000000 -0.000030 -0.000033 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585720748523E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001779833 -0.000644071 -0.002460811 2 8 -0.000332435 -0.000595683 -0.000203321 3 8 -0.002660051 -0.000389102 -0.001236835 4 6 0.000305194 0.000086831 0.000047376 5 6 0.000533698 0.000215387 0.000317784 6 6 0.000349851 0.000139279 0.000274778 7 6 0.000002402 -0.000062349 -0.000032547 8 6 0.000011565 -0.000095345 -0.000142013 9 6 0.000083191 -0.000132239 -0.000140206 10 1 0.000035601 0.000000132 -0.000008246 11 1 -0.000003411 -0.000009048 -0.000014290 12 1 -0.000008809 -0.000010975 -0.000022877 13 1 -0.000005840 -0.000024969 -0.000029241 14 6 0.001672494 0.001156133 0.001455903 15 1 0.000289759 0.000117471 0.000298746 16 1 0.000111652 0.000058994 -0.000097190 17 6 0.001203694 0.000187607 0.001795157 18 1 0.000064215 -0.000023334 0.000004650 19 1 0.000127065 0.000025279 0.000193184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660051 RMS 0.000737088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001782 at pt 14 Maximum DWI gradient std dev = 0.039276405 at pt 12 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 0.53104 # 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 16 0 -2.039283 -0.273477 -0.290799 2 8 0 -1.781760 -1.382648 -1.141745 3 8 0 -1.773959 1.129240 -0.451633 4 6 0 1.986997 1.183582 -0.479098 5 6 0 0.811986 1.018729 0.379814 6 6 0 0.533638 -0.324943 0.910244 7 6 0 1.470883 -1.395209 0.559033 8 6 0 2.555692 -1.165988 -0.212904 9 6 0 2.821650 0.157176 -0.750124 10 1 0 2.162116 2.181193 -0.883231 11 1 0 1.254836 -2.387157 0.955284 12 1 0 3.258767 -1.960778 -0.461963 13 1 0 3.703005 0.281072 -1.375939 14 6 0 -0.039088 2.057031 0.578849 15 1 0 0.057997 3.000427 0.056670 16 1 0 -0.846285 2.055592 1.301938 17 6 0 -0.602853 -0.607309 1.607877 18 1 0 -1.202776 0.147115 2.101856 19 1 0 -0.840060 -1.610763 1.936060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421509 0.000000 3 O 1.436620 2.604975 0.000000 4 C 4.285954 4.607403 3.761449 0.000000 5 C 3.201445 3.848282 2.718571 1.464771 0.000000 6 C 2.839907 3.269628 3.048665 2.513597 1.471152 7 C 3.781767 3.670489 4.233591 2.827411 2.508658 8 C 4.681499 4.441078 4.906214 2.432026 2.857414 9 C 4.901541 4.869888 4.706764 1.350411 2.461256 10 H 4.901849 5.321837 4.097020 1.090513 2.183908 11 H 4.107503 3.824589 4.849542 3.917101 3.482433 12 H 5.562878 5.118911 5.905646 3.391857 3.946238 13 H 5.870172 5.736328 5.618795 2.136242 3.461906 14 C 3.191917 4.222409 2.220916 2.446873 1.357208 15 H 3.903558 4.902270 2.667541 2.703519 2.144772 16 H 3.063432 4.320671 2.189456 3.458320 2.162235 17 C 2.404110 3.090532 2.937460 3.777575 2.480707 18 H 2.569327 3.632677 2.794839 4.232048 2.790055 19 H 2.861008 3.226719 3.752447 4.651193 3.473526 6 7 8 9 10 6 C 0.000000 7 C 1.465349 0.000000 8 C 2.461203 1.351014 0.000000 9 C 2.867797 2.438927 1.452620 0.000000 10 H 3.485572 3.917727 3.436257 2.132920 0.000000 11 H 2.185150 1.089794 2.132637 3.440487 5.007306 12 H 3.461970 2.135142 1.089971 2.181705 4.305350 13 H 3.954589 3.396528 2.182421 1.088017 2.495508 14 C 2.472173 3.768072 4.212791 3.682315 2.645448 15 H 3.465964 4.644377 4.865199 4.046328 2.445787 16 H 2.779310 4.222465 4.924101 4.611799 3.720378 17 C 1.363097 2.453822 3.688328 4.227508 4.650421 18 H 2.158219 3.450727 4.605261 4.932534 4.936670 19 H 2.143053 2.698726 4.043142 4.873326 5.598249 11 12 13 14 15 11 H 0.000000 12 H 2.491210 0.000000 13 H 4.306689 2.461421 0.000000 14 C 4.644001 5.301125 4.580228 0.000000 15 H 5.591600 5.926843 4.767949 1.082633 0.000000 16 H 4.926753 6.007831 5.569200 1.083709 1.805860 17 C 2.654193 4.585654 5.313453 2.911260 3.982301 18 H 3.711740 5.560732 6.014955 2.705826 3.730110 19 H 2.439938 4.761660 5.931931 3.992028 5.059811 16 17 18 19 16 H 0.000000 17 C 2.691450 0.000000 18 H 2.099819 1.083088 0.000000 19 H 3.720795 1.082077 1.802550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305035 0.7999616 0.6819504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8988952051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000425 0.000194 0.000308 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628398311369E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002194225 -0.000765556 -0.003015216 2 8 -0.000413105 -0.000773504 -0.000268093 3 8 -0.003225994 -0.000469532 -0.001410343 4 6 0.000442441 0.000089271 0.000092041 5 6 0.000631747 0.000321690 0.000416869 6 6 0.000401340 0.000182666 0.000375967 7 6 0.000035243 -0.000057408 -0.000049805 8 6 -0.000007848 -0.000141336 -0.000187708 9 6 0.000108838 -0.000149413 -0.000179475 10 1 0.000048934 0.000000889 -0.000002386 11 1 -0.000005789 -0.000007840 -0.000016969 12 1 -0.000014597 -0.000016784 -0.000032521 13 1 -0.000007159 -0.000031131 -0.000037851 14 6 0.002033881 0.001286191 0.001707975 15 1 0.000333235 0.000126364 0.000347192 16 1 0.000110143 0.000064886 -0.000081520 17 6 0.001498382 0.000303636 0.002092191 18 1 0.000070961 -0.000003255 0.000019188 19 1 0.000153572 0.000040168 0.000230463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225994 RMS 0.000889376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 14 Maximum DWI gradient std dev = 0.022441281 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 0.79657 # 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 16 0 -2.044820 -0.275117 -0.298430 2 8 0 -1.783866 -1.386644 -1.143170 3 8 0 -1.790329 1.126279 -0.458461 4 6 0 1.990548 1.183978 -0.478565 5 6 0 0.815533 1.021918 0.382787 6 6 0 0.535517 -0.324042 0.913405 7 6 0 1.471535 -1.395633 0.558453 8 6 0 2.555346 -1.167259 -0.214035 9 6 0 2.822319 0.156551 -0.751392 10 1 0 2.166268 2.181383 -0.883020 11 1 0 1.254314 -2.387648 0.954015 12 1 0 3.257452 -1.962329 -0.464743 13 1 0 3.702636 0.278602 -1.379122 14 6 0 -0.024326 2.064748 0.590194 15 1 0 0.083136 3.013540 0.080291 16 1 0 -0.843946 2.058389 1.298671 17 6 0 -0.591827 -0.605073 1.621530 18 1 0 -1.200109 0.150215 2.103170 19 1 0 -0.828823 -1.607314 1.952948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420273 0.000000 3 O 1.433278 2.604544 0.000000 4 C 4.294834 4.614758 3.781371 0.000000 5 C 3.213717 3.858314 2.740275 1.465896 0.000000 6 C 2.851154 3.276913 3.065128 2.515714 1.473626 7 C 3.788741 3.673314 4.246636 2.828281 2.511126 8 C 4.686637 4.442992 4.919853 2.432548 2.859309 9 C 4.907194 4.873590 4.722575 1.349772 2.462197 10 H 4.910133 5.329358 4.116814 1.090541 2.184288 11 H 4.112869 3.825014 4.859282 3.918014 3.484820 12 H 5.566725 5.119234 5.917739 3.391825 3.948038 13 H 5.874329 5.738503 5.633723 2.135873 3.462976 14 C 3.216677 4.244129 2.258134 2.444938 1.354944 15 H 3.935339 4.933981 2.713278 2.701451 2.143471 16 H 3.072146 4.326001 2.202722 3.457964 2.160320 17 C 2.430290 3.110527 2.959789 3.778857 2.482387 18 H 2.581110 3.638878 2.804107 4.232530 2.789695 19 H 2.884805 3.247576 3.769870 4.653216 3.475942 6 7 8 9 10 6 C 0.000000 7 C 1.466434 0.000000 8 C 2.462081 1.350385 0.000000 9 C 2.869143 2.439178 1.453444 0.000000 10 H 3.487642 3.918615 3.436907 2.132528 0.000000 11 H 2.185586 1.089838 2.132223 3.440930 5.008234 12 H 3.462976 2.134847 1.089927 2.182008 4.305344 13 H 3.955945 3.396332 2.182709 1.088071 2.495420 14 C 2.474713 3.769993 4.212762 3.680280 2.642474 15 H 3.469608 4.647268 4.865957 4.044405 2.441289 16 H 2.779807 4.223700 4.924253 4.610992 3.719716 17 C 1.360634 2.452056 3.686468 4.226964 4.652332 18 H 2.157049 3.451591 4.605282 4.932392 4.937152 19 H 2.142163 2.698346 4.042532 4.873963 5.600671 11 12 13 14 15 11 H 0.000000 12 H 2.491252 0.000000 13 H 4.306588 2.460904 0.000000 14 C 4.646624 5.300972 4.578075 0.000000 15 H 5.595345 5.927277 4.765559 1.082477 0.000000 16 H 4.928359 6.008100 5.568628 1.083400 1.804506 17 C 2.651676 4.583844 5.312928 2.917816 3.990658 18 H 3.712882 5.561193 6.014960 2.708689 3.733281 19 H 2.438492 4.761188 5.932410 3.998544 5.068610 16 17 18 19 16 H 0.000000 17 C 2.694779 0.000000 18 H 2.101238 1.082795 0.000000 19 H 3.723666 1.081893 1.802590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214444 0.7961307 0.6794799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4932066551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676530844623E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.65D-08 Max=9.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002424184 -0.000855117 -0.003298467 2 8 -0.000460965 -0.000884998 -0.000314092 3 8 -0.003501924 -0.000480611 -0.001439103 4 6 0.000545982 0.000090775 0.000147773 5 6 0.000711508 0.000375621 0.000483879 6 6 0.000452494 0.000226027 0.000436374 7 6 0.000055734 -0.000037962 -0.000053608 8 6 -0.000025549 -0.000170713 -0.000232407 9 6 0.000132672 -0.000166873 -0.000202149 10 1 0.000060072 0.000001953 0.000005768 11 1 -0.000008035 -0.000005409 -0.000017961 12 1 -0.000020854 -0.000021713 -0.000041123 13 1 -0.000007624 -0.000034875 -0.000043222 14 6 0.002163922 0.001290247 0.001795818 15 1 0.000345214 0.000122564 0.000362814 16 1 0.000109995 0.000068365 -0.000058419 17 6 0.001625630 0.000415306 0.002186374 18 1 0.000078598 0.000013815 0.000033761 19 1 0.000167313 0.000053597 0.000247991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501924 RMS 0.000960121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 33 Maximum DWI gradient std dev = 0.015799397 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 1.06212 # 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 16 0 -2.050549 -0.276949 -0.306213 2 8 0 -1.786063 -1.390889 -1.144723 3 8 0 -1.806903 1.123612 -0.464978 4 6 0 1.994454 1.184417 -0.477657 5 6 0 0.819568 1.025023 0.385973 6 6 0 0.537818 -0.322839 0.916627 7 6 0 1.472195 -1.395887 0.557942 8 6 0 2.554949 -1.168580 -0.215434 9 6 0 2.823131 0.155763 -0.752707 10 1 0 2.171029 2.181657 -0.882205 11 1 0 1.253661 -2.387955 0.952753 12 1 0 3.255731 -1.964160 -0.468036 13 1 0 3.702286 0.275993 -1.382499 14 6 0 -0.010033 2.072055 0.601371 15 1 0 0.107808 3.025938 0.103701 16 1 0 -0.840513 2.061578 1.296620 17 6 0 -0.580958 -0.602255 1.634926 18 1 0 -1.196507 0.153821 2.105335 19 1 0 -0.817251 -1.603184 1.970228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419124 0.000000 3 O 1.430434 2.604842 0.000000 4 C 4.304304 4.622715 3.801864 0.000000 5 C 3.226735 3.868975 2.762641 1.466840 0.000000 6 C 2.863055 3.284862 3.082007 2.517466 1.475706 7 C 3.795854 3.676321 4.259897 2.828991 2.513225 8 C 4.691893 4.444928 4.933778 2.433004 2.860967 9 C 4.913182 4.877549 4.738854 1.349254 2.463021 10 H 4.919169 5.337657 4.137327 1.090562 2.184611 11 H 4.118148 3.825371 4.869097 3.918761 3.486845 12 H 5.570411 5.119203 5.929975 3.391821 3.949612 13 H 5.878711 5.740819 5.649023 2.135571 3.463899 14 C 3.241178 4.265572 2.294642 2.443393 1.353112 15 H 3.966811 4.965246 2.758325 2.699743 2.142415 16 H 3.082526 4.332868 2.217412 3.457529 2.158609 17 C 2.456327 3.130602 2.981805 3.779941 2.483826 18 H 2.594324 3.646448 2.814177 4.232755 2.789222 19 H 2.908970 3.269034 3.787487 4.654949 3.478004 6 7 8 9 10 6 C 0.000000 7 C 1.467360 0.000000 8 C 2.462855 1.349865 0.000000 9 C 2.870260 2.439354 1.454122 0.000000 10 H 3.489366 3.919338 3.437451 2.132194 0.000000 11 H 2.185964 1.089877 2.131874 3.441269 5.008990 12 H 3.463853 2.134612 1.089886 2.182259 4.305335 13 H 3.957074 3.396144 2.182937 1.088120 2.495315 14 C 2.476902 3.771672 4.212840 3.678658 2.640084 15 H 3.472760 4.649776 4.866654 4.042811 2.437560 16 H 2.780222 4.224728 4.924367 4.610224 3.719017 17 C 1.358561 2.450547 3.684897 4.226489 4.653982 18 H 2.155949 3.452244 4.605230 4.932130 4.937390 19 H 2.141395 2.697978 4.041996 4.874491 5.602786 11 12 13 14 15 11 H 0.000000 12 H 2.491291 0.000000 13 H 4.306481 2.460475 0.000000 14 C 4.648879 5.300932 4.576340 0.000000 15 H 5.598580 5.927679 4.763534 1.082337 0.000000 16 H 4.929721 6.008310 5.568035 1.083134 1.803430 17 C 2.649511 4.582294 5.312471 2.923376 3.997854 18 H 3.713811 5.561521 6.014822 2.710951 3.735885 19 H 2.437170 4.760738 5.932815 4.004092 5.076261 16 17 18 19 16 H 0.000000 17 C 2.697745 0.000000 18 H 2.102448 1.082515 0.000000 19 H 3.726227 1.081721 1.802542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125209 0.7922018 0.6769330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0839654338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726525945277E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.79D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.61D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002519028 -0.000913377 -0.003382897 2 8 -0.000484611 -0.000937971 -0.000345995 3 8 -0.003583410 -0.000464262 -0.001380955 4 6 0.000623029 0.000092387 0.000203825 5 6 0.000771972 0.000397425 0.000525957 6 6 0.000496439 0.000264121 0.000470621 7 6 0.000067711 -0.000013744 -0.000049608 8 6 -0.000043830 -0.000188775 -0.000272507 9 6 0.000153442 -0.000180082 -0.000211570 10 1 0.000069338 0.000003280 0.000014868 11 1 -0.000009864 -0.000002557 -0.000017659 12 1 -0.000027058 -0.000025579 -0.000048495 13 1 -0.000007226 -0.000036756 -0.000045616 14 6 0.002150770 0.001222224 0.001776429 15 1 0.000335290 0.000111243 0.000355060 16 1 0.000110519 0.000069126 -0.000034611 17 6 0.001641613 0.000510670 0.002147752 18 1 0.000084732 0.000028154 0.000045625 19 1 0.000170171 0.000064475 0.000249775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583410 RMS 0.000975839 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= -0.0002731960 Current lowest Hessian eigenvalue = 0.0000129974 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 67 Maximum DWI gradient std dev = 0.012404333 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.32768 # 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 16 0 -2.056457 -0.278963 -0.314103 2 8 0 -1.788353 -1.395319 -1.146416 3 8 0 -1.823700 1.121138 -0.471180 4 6 0 1.998756 1.184911 -0.476369 5 6 0 0.824095 1.028083 0.389382 6 6 0 0.540528 -0.321343 0.919952 7 6 0 1.472865 -1.395981 0.557500 8 6 0 2.554467 -1.169963 -0.217112 9 6 0 2.824094 0.154834 -0.754058 10 1 0 2.176467 2.182044 -0.880725 11 1 0 1.252885 -2.388079 0.951522 12 1 0 3.253565 -1.966278 -0.471886 13 1 0 3.701998 0.273250 -1.386010 14 6 0 0.003838 2.078959 0.612340 15 1 0 0.131730 3.037520 0.126564 16 1 0 -0.836087 2.065038 1.295728 17 6 0 -0.570258 -0.598863 1.648002 18 1 0 -1.192071 0.157987 2.108213 19 1 0 -0.805564 -1.598394 1.987619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418053 0.000000 3 O 1.427982 2.605715 0.000000 4 C 4.314396 4.631280 3.822992 0.000000 5 C 3.240499 3.880262 2.785685 1.467634 0.000000 6 C 2.875590 3.293477 3.099286 2.518917 1.477452 7 C 3.803095 3.679521 4.273337 2.829567 2.515005 8 C 4.697223 4.446851 4.947933 2.433405 2.862417 9 C 4.919504 4.881761 4.755602 1.348834 2.463740 10 H 4.929022 5.346767 4.158676 1.090577 2.184882 11 H 4.123339 3.825709 4.878940 3.919369 3.488556 12 H 5.573890 5.118781 5.942285 3.391837 3.950987 13 H 5.883343 5.743299 5.664730 2.135323 3.464696 14 C 3.265411 4.286698 2.330522 2.442193 1.351618 15 H 3.997675 4.995724 2.802414 2.698420 2.141560 16 H 3.094382 4.341077 2.233448 3.457063 2.157068 17 C 2.482132 3.150693 3.003407 3.780825 2.485014 18 H 2.608774 3.655260 2.824869 4.232732 2.788615 19 H 2.933182 3.290789 3.805016 4.656419 3.479731 6 7 8 9 10 6 C 0.000000 7 C 1.468152 0.000000 8 C 2.463539 1.349434 0.000000 9 C 2.871190 2.439474 1.454681 0.000000 10 H 3.490800 3.919924 3.437909 2.131911 0.000000 11 H 2.186286 1.089910 2.131579 3.441527 5.009606 12 H 3.464620 2.134424 1.089846 2.182472 4.305329 13 H 3.958016 3.395967 2.183120 1.088164 2.495206 14 C 2.478732 3.773096 4.212979 3.677383 2.638217 15 H 3.475420 4.651911 4.867307 4.041558 2.434629 16 H 2.780484 4.225504 4.924406 4.609493 3.718349 17 C 1.356805 2.449274 3.683574 4.226060 4.655363 18 H 2.154907 3.452740 4.605121 4.931754 4.937369 19 H 2.140732 2.697675 4.041560 4.874938 5.604607 11 12 13 14 15 11 H 0.000000 12 H 2.491330 0.000000 13 H 4.306376 2.460122 0.000000 14 C 4.650762 5.300963 4.574973 0.000000 15 H 5.601309 5.928067 4.761920 1.082208 0.000000 16 H 4.930774 6.008428 5.567444 1.082907 1.802591 17 C 2.647684 4.580979 5.312060 2.927954 4.003854 18 H 3.714593 5.561752 6.014549 2.712558 3.737793 19 H 2.436045 4.760360 5.933173 4.008672 5.082691 16 17 18 19 16 H 0.000000 17 C 2.700210 0.000000 18 H 2.103260 1.082251 0.000000 19 H 3.728321 1.081559 1.802444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037824 0.7881839 0.6743135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6729775758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776048107957E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-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 16 -0.002518626 -0.000944780 -0.003324014 2 8 -0.000490150 -0.000942921 -0.000368217 3 8 -0.003536950 -0.000441602 -0.001275460 4 6 0.000678686 0.000094203 0.000254093 5 6 0.000812972 0.000400173 0.000548664 6 6 0.000529653 0.000293878 0.000487557 7 6 0.000073746 0.000009806 -0.000041678 8 6 -0.000062897 -0.000198809 -0.000305655 9 6 0.000170516 -0.000187276 -0.000210395 10 1 0.000076843 0.000004697 0.000023889 11 1 -0.000011223 0.000000233 -0.000016513 12 1 -0.000032863 -0.000028305 -0.000054506 13 1 -0.000006091 -0.000037226 -0.000045528 14 6 0.002054769 0.001117857 0.001688594 15 1 0.000311931 0.000097156 0.000331537 16 1 0.000109920 0.000067471 -0.000012959 17 6 0.001586656 0.000583545 0.002026649 18 1 0.000088433 0.000039734 0.000053962 19 1 0.000164674 0.000072166 0.000239979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536950 RMS 0.000955451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 33 Maximum DWI gradient std dev = 0.010520019 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.59324 # 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 16 0 -2.062533 -0.281159 -0.322047 2 8 0 -1.790732 -1.399869 -1.148272 3 8 0 -1.840737 1.118770 -0.477071 4 6 0 2.003489 1.185471 -0.474697 5 6 0 0.829114 1.031132 0.393021 6 6 0 0.543637 -0.319564 0.923414 7 6 0 1.473545 -1.395927 0.557125 8 6 0 2.553872 -1.171417 -0.219078 9 6 0 2.825218 0.153783 -0.755428 10 1 0 2.182647 2.182568 -0.878529 11 1 0 1.251992 -2.388028 0.950337 12 1 0 3.250915 -1.968684 -0.476329 13 1 0 3.701815 0.270380 -1.389594 14 6 0 0.017333 2.085484 0.623055 15 1 0 0.154714 3.048253 0.148594 16 1 0 -0.830763 2.068688 1.295902 17 6 0 -0.559746 -0.594921 1.660700 18 1 0 -1.186896 0.162735 2.111682 19 1 0 -0.793963 -1.592989 2.004856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417052 0.000000 3 O 1.425842 2.607020 0.000000 4 C 4.325140 4.640452 3.844805 0.000000 5 C 3.255004 3.892164 2.809421 1.468302 0.000000 6 C 2.888732 3.302759 3.116954 2.520122 1.478917 7 C 3.810446 3.682919 4.286925 2.830038 2.516512 8 C 4.702591 4.448727 4.962268 2.433760 2.863682 9 C 4.926165 4.886220 4.772820 1.348492 2.464367 10 H 4.939755 5.356712 4.180963 1.090587 2.185107 11 H 4.128431 3.826067 4.888773 3.919868 3.489997 12 H 5.577121 5.117935 5.954603 3.391868 3.952187 13 H 5.888257 5.745959 5.680876 2.135122 3.465382 14 C 3.289386 4.307480 2.365848 2.441290 1.350394 15 H 4.027737 5.025177 2.845379 2.697482 2.140872 16 H 3.107539 4.350450 2.250739 3.456599 2.155669 17 C 2.507608 3.170739 3.024523 3.781520 2.485959 18 H 2.624275 3.665194 2.836045 4.232481 2.787867 19 H 2.957134 3.312560 3.822216 4.657656 3.481150 6 7 8 9 10 6 C 0.000000 7 C 1.468826 0.000000 8 C 2.464140 1.349075 0.000000 9 C 2.871964 2.439552 1.455147 0.000000 10 H 3.491994 3.920402 3.438299 2.131671 0.000000 11 H 2.186557 1.089938 2.131329 3.441725 5.010111 12 H 3.465289 2.134273 1.089808 2.182654 4.305329 13 H 3.958804 3.395804 2.183268 1.088203 2.495100 14 C 2.480216 3.774271 4.213149 3.676398 2.636809 15 H 3.477614 4.653702 4.867931 4.040644 2.432468 16 H 2.780553 4.226012 4.924348 4.608797 3.717763 17 C 1.355311 2.448216 3.682463 4.225661 4.656485 18 H 2.153912 3.453117 4.604970 4.931273 4.937095 19 H 2.140164 2.697471 4.041238 4.875331 5.606153 11 12 13 14 15 11 H 0.000000 12 H 2.491368 0.000000 13 H 4.306279 2.459831 0.000000 14 C 4.652291 5.301035 4.573923 0.000000 15 H 5.603566 5.928460 4.760728 1.082085 0.000000 16 H 4.931491 6.008433 5.566873 1.082715 1.801951 17 C 2.646176 4.579875 5.311680 2.931603 4.008694 18 H 3.715278 5.561916 6.014151 2.713511 3.738962 19 H 2.435166 4.760091 5.933503 4.012324 5.087909 16 17 18 19 16 H 0.000000 17 C 2.702099 0.000000 18 H 2.103564 1.082009 0.000000 19 H 3.729859 1.081407 1.802325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952664 0.7840859 0.6716234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2615906090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823640189822E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-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 16 -0.002454212 -0.000955525 -0.003164986 2 8 -0.000482101 -0.000911357 -0.000384300 3 8 -0.003408821 -0.000420985 -0.001148774 4 6 0.000716527 0.000095839 0.000295790 5 6 0.000835633 0.000391736 0.000556018 6 6 0.000550893 0.000314368 0.000491852 7 6 0.000075470 0.000030090 -0.000032603 8 6 -0.000081748 -0.000202854 -0.000330471 9 6 0.000183849 -0.000188440 -0.000200861 10 1 0.000082634 0.000005982 0.000032116 11 1 -0.000012180 0.000002708 -0.000014958 12 1 -0.000038007 -0.000029888 -0.000059034 13 1 -0.000004433 -0.000036646 -0.000043541 14 6 0.001914933 0.001000734 0.001559552 15 1 0.000281834 0.000083177 0.000298851 16 1 0.000107734 0.000064235 0.000004865 17 6 0.001488954 0.000631802 0.001859063 18 1 0.000089591 0.000048502 0.000058927 19 1 0.000153449 0.000076524 0.000222494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408821 RMS 0.000912342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000227 at pt 33 Maximum DWI gradient std dev = 0.009146217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.85880 # 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 16 0 -2.068772 -0.283539 -0.329982 2 8 0 -1.793191 -1.404472 -1.150315 3 8 0 -1.858023 1.116435 -0.482662 4 6 0 2.008679 1.186107 -0.472639 5 6 0 0.834623 1.034199 0.396888 6 6 0 0.547131 -0.317515 0.927030 7 6 0 1.474230 -1.395737 0.556813 8 6 0 2.553141 -1.172947 -0.221332 9 6 0 2.826512 0.152625 -0.756794 10 1 0 2.189621 2.183247 -0.875582 11 1 0 1.250981 -2.387810 0.949204 12 1 0 3.247756 -1.971374 -0.481385 13 1 0 3.701780 0.267392 -1.393189 14 6 0 0.030495 2.091671 0.633461 15 1 0 0.176667 3.058156 0.169568 16 1 0 -0.824639 2.072485 1.297017 17 6 0 -0.549442 -0.590467 1.672972 18 1 0 -1.181069 0.168061 2.115638 19 1 0 -0.782621 -1.587034 2.021703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416115 0.000000 3 O 1.423957 2.608627 0.000000 4 C 4.336568 4.650222 3.867343 0.000000 5 C 3.270241 3.904659 2.833852 1.468864 0.000000 6 C 2.902444 3.312694 3.134997 2.521126 1.480146 7 C 3.817886 3.686516 4.300631 2.830428 2.517789 8 C 4.707964 4.450529 4.976739 2.434076 2.864785 9 C 4.933175 4.890917 4.790506 1.348214 2.464909 10 H 4.951426 5.367494 4.204271 1.090592 2.185294 11 H 4.133404 3.826475 4.898559 3.920284 3.491211 12 H 5.580070 5.116638 5.966871 3.391913 3.953232 13 H 5.893488 5.748810 5.697486 2.134957 3.465971 14 C 3.313121 4.327899 2.400691 2.440638 1.349383 15 H 4.056904 5.053462 2.887153 2.696899 2.140323 16 H 3.121833 4.360821 2.269178 3.456160 2.154396 17 C 2.532665 3.190684 3.045103 3.782043 2.486678 18 H 2.640647 3.676139 2.847603 4.232031 2.786990 19 H 2.980555 3.334108 3.838890 4.658691 3.482293 6 7 8 9 10 6 C 0.000000 7 C 1.469401 0.000000 8 C 2.464666 1.348775 0.000000 9 C 2.872608 2.439601 1.455538 0.000000 10 H 3.492992 3.920799 3.438637 2.131471 0.000000 11 H 2.186783 1.089963 2.131119 3.441880 5.010534 12 H 3.465871 2.134152 1.089772 2.182812 4.305336 13 H 3.959463 3.395656 2.183390 1.088238 2.495004 14 C 2.481385 3.775217 4.213329 3.675653 2.635796 15 H 3.479388 4.655190 4.868538 4.040042 2.431005 16 H 2.780421 4.226259 4.924186 4.608135 3.717286 17 C 1.354033 2.447350 3.681534 4.225283 4.657368 18 H 2.152962 3.453406 4.604786 4.930701 4.936590 19 H 2.139679 2.697383 4.041037 4.875685 5.607450 11 12 13 14 15 11 H 0.000000 12 H 2.491408 0.000000 13 H 4.306195 2.459592 0.000000 14 C 4.653497 5.301131 4.573143 0.000000 15 H 5.605402 5.928870 4.759936 1.081969 0.000000 16 H 4.931877 6.008320 5.566331 1.082557 1.801472 17 C 2.644959 4.578960 5.311323 2.934412 4.012469 18 H 3.715899 5.562032 6.013646 2.713856 3.739423 19 H 2.434550 4.759948 5.933821 4.015127 5.091996 16 17 18 19 16 H 0.000000 17 C 2.703403 0.000000 18 H 2.103334 1.081789 0.000000 19 H 3.730819 1.081264 1.802204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5870013 0.7799170 0.6688633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8508044158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000501 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868455786514E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002349151 -0.000951141 -0.002940001 2 8 -0.000464090 -0.000854047 -0.000396437 3 8 -0.003231414 -0.000405058 -0.001017248 4 6 0.000739259 0.000096746 0.000328002 5 6 0.000841703 0.000376817 0.000550987 6 6 0.000560001 0.000325950 0.000485745 7 6 0.000073791 0.000046206 -0.000024438 8 6 -0.000098949 -0.000202120 -0.000346267 9 6 0.000193787 -0.000184448 -0.000184897 10 1 0.000086764 0.000006936 0.000039121 11 1 -0.000012852 0.000004757 -0.000013354 12 1 -0.000042287 -0.000030383 -0.000061967 13 1 -0.000002444 -0.000035317 -0.000040200 14 6 0.001756468 0.000885481 0.001408716 15 1 0.000249824 0.000070747 0.000262172 16 1 0.000104012 0.000060271 0.000018182 17 6 0.001368234 0.000656283 0.001670180 18 1 0.000088496 0.000054545 0.000061074 19 1 0.000138849 0.000077774 0.000200627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231414 RMS 0.000855973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008080515 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.12436 # 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 16 0 -2.075168 -0.286112 -0.337842 2 8 0 -1.795720 -1.409064 -1.152574 3 8 0 -1.875563 1.114068 -0.487966 4 6 0 2.014350 1.186824 -0.470192 5 6 0 0.840609 1.037306 0.400975 6 6 0 0.550985 -0.315208 0.930803 7 6 0 1.474912 -1.395424 0.556552 8 6 0 2.552260 -1.174552 -0.223866 9 6 0 2.827991 0.151377 -0.758129 10 1 0 2.197427 2.184088 -0.871865 11 1 0 1.249842 -2.387438 0.948111 12 1 0 3.244076 -1.974336 -0.487053 13 1 0 3.701932 0.264295 -1.396729 14 6 0 0.043371 2.097571 0.643505 15 1 0 0.197582 3.067291 0.189326 16 1 0 -0.817813 2.076421 1.298915 17 6 0 -0.539368 -0.585553 1.684777 18 1 0 -1.174675 0.173929 2.119994 19 1 0 -0.771673 -1.580607 2.037964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415239 0.000000 3 O 1.422281 2.610417 0.000000 4 C 4.348702 4.660570 3.890634 0.000000 5 C 3.286190 3.917713 2.858969 1.469338 0.000000 6 C 2.916673 3.323252 3.153390 2.521968 1.481179 7 C 3.825387 3.690302 4.314424 2.830759 2.518872 8 C 4.713322 4.452238 4.991307 2.434361 2.865744 9 C 4.940547 4.895842 4.808657 1.347987 2.465376 10 H 4.964084 5.379104 4.228660 1.090594 2.185448 11 H 4.138228 3.826949 4.908260 3.920638 3.492234 12 H 5.582716 5.114880 5.979042 3.391967 3.954141 13 H 5.899074 5.751863 5.714580 2.134822 3.466476 14 C 3.336644 4.347947 2.435120 2.440193 1.348545 15 H 4.085169 5.080521 2.927752 2.696621 2.139887 16 H 3.137113 4.372037 2.288646 3.455759 2.153235 17 C 2.557212 3.210475 3.065117 3.782418 2.487198 18 H 2.657721 3.687990 2.859468 4.231418 2.786004 19 H 3.003211 3.355240 3.854890 4.659554 3.483196 6 7 8 9 10 6 C 0.000000 7 C 1.469888 0.000000 8 C 2.465123 1.348523 0.000000 9 C 2.873143 2.439632 1.455869 0.000000 10 H 3.493832 3.921136 3.438934 2.131305 0.000000 11 H 2.186970 1.089985 2.130942 3.442005 5.010896 12 H 3.466376 2.134055 1.089740 2.182949 4.305351 13 H 3.960012 3.395525 2.183492 1.088271 2.494919 14 C 2.482280 3.775962 4.213507 3.675100 2.635107 15 H 3.480801 4.656420 4.869133 4.039712 2.430134 16 H 2.780108 4.226275 4.923929 4.607506 3.716927 17 C 1.352935 2.446652 3.680760 4.224922 4.658044 18 H 2.152054 3.453626 4.604577 4.930055 4.935892 19 H 2.139268 2.697410 4.040951 4.876012 5.608528 11 12 13 14 15 11 H 0.000000 12 H 2.491449 0.000000 13 H 4.306125 2.459393 0.000000 14 C 4.654424 5.301236 4.572584 0.000000 15 H 5.606877 5.929302 4.759498 1.081857 0.000000 16 H 4.931967 6.008099 5.565824 1.082427 1.801121 17 C 2.643999 4.578210 5.310984 2.936493 4.015313 18 H 3.716476 5.562113 6.013054 2.713679 3.739266 19 H 2.434189 4.759934 5.934132 4.017190 5.095083 16 17 18 19 16 H 0.000000 17 C 2.704169 0.000000 18 H 2.102617 1.081594 0.000000 19 H 3.731244 1.081129 1.802093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790096 0.7756865 0.6660333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4413879208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910067518487E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.72D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002220406 -0.000935982 -0.002676173 2 8 -0.000439127 -0.000780590 -0.000405732 3 8 -0.003027427 -0.000393644 -0.000890330 4 6 0.000749179 0.000096433 0.000350761 5 6 0.000833295 0.000358307 0.000535831 6 6 0.000557473 0.000329604 0.000470497 7 6 0.000069224 0.000058170 -0.000018680 8 6 -0.000113147 -0.000197479 -0.000352894 9 6 0.000200948 -0.000176445 -0.000164156 10 1 0.000089314 0.000007427 0.000044687 11 1 -0.000013393 0.000006365 -0.000011978 12 1 -0.000045551 -0.000029888 -0.000063245 13 1 -0.000000275 -0.000033479 -0.000035965 14 6 0.001595254 0.000780166 0.001250004 15 1 0.000219000 0.000060347 0.000225261 16 1 0.000099104 0.000056241 0.000027026 17 6 0.001238122 0.000659941 0.001477054 18 1 0.000085618 0.000058074 0.000061056 19 1 0.000122795 0.000076432 0.000176975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027427 RMS 0.000792997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007231528 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.38992 # 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 16 0 -2.081717 -0.288884 -0.345557 2 8 0 -1.798305 -1.413585 -1.155078 3 8 0 -1.893355 1.111619 -0.492996 4 6 0 2.020514 1.187623 -0.467359 5 6 0 0.847051 1.040469 0.405262 6 6 0 0.555166 -0.312659 0.934713 7 6 0 1.475576 -1.394997 0.556324 8 6 0 2.551224 -1.176227 -0.226660 9 6 0 2.829671 0.150056 -0.759402 10 1 0 2.206090 2.185089 -0.867378 11 1 0 1.248554 -2.386923 0.947031 12 1 0 3.239883 -1.977551 -0.493298 13 1 0 3.702317 0.261104 -1.400147 14 6 0 0.056008 2.103246 0.653133 15 1 0 0.217523 3.075744 0.207772 16 1 0 -0.810376 2.080516 1.301425 17 6 0 -0.529542 -0.580239 1.696081 18 1 0 -1.167797 0.180291 2.124677 19 1 0 -0.761219 -1.573797 2.053483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414425 0.000000 3 O 1.420785 2.612287 0.000000 4 C 4.361561 4.671469 3.914691 0.000000 5 C 3.302816 3.931279 2.884746 1.469740 0.000000 6 C 2.931350 3.334381 3.172094 2.522676 1.482050 7 C 3.832911 3.694258 4.328267 2.831044 2.519793 8 C 4.718650 4.453841 5.005942 2.434620 2.866578 9 C 4.948299 4.900989 4.827271 1.347802 2.465777 10 H 4.977764 5.391512 4.254168 1.090592 2.185578 11 H 4.142856 3.827480 4.917832 3.920944 3.493098 12 H 5.585056 5.112666 5.991086 3.392029 3.954934 13 H 5.905057 5.755126 5.732176 2.134711 3.466908 14 C 3.359991 4.367631 2.469201 2.439908 1.347844 15 H 4.112591 5.106368 2.967266 2.696587 2.139545 16 H 3.153240 4.383966 2.309016 3.455401 2.152178 17 C 2.581167 3.230067 3.084547 3.782671 2.487553 18 H 2.675338 3.700645 2.871589 4.230685 2.784944 19 H 3.024915 3.375808 3.870110 4.660271 3.483899 6 7 8 9 10 6 C 0.000000 7 C 1.470302 0.000000 8 C 2.465519 1.348311 0.000000 9 C 2.873587 2.439650 1.456150 0.000000 10 H 3.494542 3.921427 3.439198 2.131167 0.000000 11 H 2.187124 1.090004 2.130794 3.442107 5.011212 12 H 3.466812 2.133976 1.089710 2.183070 4.305373 13 H 3.960471 3.395412 2.183576 1.088300 2.494846 14 C 2.482950 3.776539 4.213678 3.674699 2.634674 15 H 3.481913 4.657436 4.869718 4.039603 2.429735 16 H 2.779653 4.226103 4.923594 4.606911 3.716680 17 C 1.351988 2.446094 3.680116 4.224575 4.658545 18 H 2.151189 3.453793 4.604351 4.929358 4.935051 19 H 2.138922 2.697537 4.040965 4.876318 5.609418 11 12 13 14 15 11 H 0.000000 12 H 2.491490 0.000000 13 H 4.306070 2.459226 0.000000 14 C 4.655122 5.301346 4.572200 0.000000 15 H 5.608053 5.929751 4.759348 1.081752 0.000000 16 H 4.931815 6.007790 5.565353 1.082322 1.800870 17 C 2.643257 4.577601 5.310660 2.937976 4.017385 18 H 3.717014 5.562169 6.012398 2.713097 3.738621 19 H 2.434050 4.760035 5.934440 4.018642 5.097334 16 17 18 19 16 H 0.000000 17 C 2.704485 0.000000 18 H 2.101511 1.081421 0.000000 19 H 3.731221 1.081003 1.801998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5713097 0.7714042 0.6631336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0339605548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000504 0.000235 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948329503740E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002079810 -0.000913244 -0.002394929 2 8 -0.000409807 -0.000698910 -0.000412377 3 8 -0.002812679 -0.000385538 -0.000772758 4 6 0.000748323 0.000094601 0.000364542 5 6 0.000812792 0.000338000 0.000512469 6 6 0.000544376 0.000326638 0.000447140 7 6 0.000062025 0.000066416 -0.000016282 8 6 -0.000123328 -0.000189628 -0.000350745 9 6 0.000206106 -0.000165602 -0.000140006 10 1 0.000090401 0.000007390 0.000048748 11 1 -0.000013931 0.000007560 -0.000011032 12 1 -0.000047715 -0.000028547 -0.000062900 13 1 0.000001986 -0.000031324 -0.000031189 14 6 0.001440777 0.000688197 0.001093251 15 1 0.000191068 0.000051903 0.000190582 16 1 0.000093440 0.000052524 0.000031939 17 6 0.001107794 0.000646951 0.001290648 18 1 0.000081482 0.000059453 0.000059479 19 1 0.000106701 0.000073159 0.000153420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812679 RMS 0.000728028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006563298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.65549 # 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 16 0 -2.088415 -0.291866 -0.353062 2 8 0 -1.800933 -1.417981 -1.157852 3 8 0 -1.911396 1.109044 -0.497764 4 6 0 2.027177 1.188502 -0.464150 5 6 0 0.853918 1.043699 0.409716 6 6 0 0.559630 -0.309885 0.938728 7 6 0 1.476199 -1.394468 0.556099 8 6 0 2.550040 -1.177964 -0.229682 9 6 0 2.831570 0.148674 -0.760574 10 1 0 2.215617 2.186239 -0.862139 11 1 0 1.247086 -2.386281 0.945916 12 1 0 3.235206 -1.980990 -0.500058 13 1 0 3.702980 0.257830 -1.403370 14 6 0 0.068455 2.108756 0.662304 15 1 0 0.236605 3.083616 0.224874 16 1 0 -0.802414 2.084805 1.304372 17 6 0 -0.519983 -0.574585 1.706862 18 1 0 -1.160508 0.187084 2.129627 19 1 0 -0.751325 -1.566686 2.068150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413672 0.000000 3 O 1.419444 2.614148 0.000000 4 C 4.375148 4.682884 3.939517 0.000000 5 C 3.320074 3.945298 2.911143 1.470083 0.000000 6 C 2.946386 3.346010 3.191056 2.523276 1.482785 7 C 3.840414 3.698348 4.342119 2.831293 2.520579 8 C 4.723945 4.455342 5.020625 2.434856 2.867306 9 C 4.956450 4.906356 4.846350 1.347649 2.466121 10 H 4.992480 5.404676 4.280812 1.090589 2.185689 11 H 4.147227 3.828037 4.927222 3.921212 3.493831 12 H 5.587100 5.110027 6.002985 3.392095 3.955625 13 H 5.911477 5.758618 5.750296 2.134620 3.467279 14 C 3.383199 4.386964 2.502996 2.439744 1.347256 15 H 4.139276 5.131069 3.005836 2.696731 2.139276 16 H 3.170087 4.396487 2.330160 3.455084 2.151219 17 C 2.604457 3.249421 3.103388 3.782828 2.487777 18 H 2.693353 3.714014 2.883926 4.229875 2.783845 19 H 3.045529 3.395715 3.884483 4.660866 3.484439 6 7 8 9 10 6 C 0.000000 7 C 1.470654 0.000000 8 C 2.465861 1.348132 0.000000 9 C 2.873954 2.439661 1.456390 0.000000 10 H 3.495147 3.921683 3.439433 2.131052 0.000000 11 H 2.187251 1.090020 2.130669 3.442193 5.011492 12 H 3.467190 2.133912 1.089682 2.183177 4.305399 13 H 3.960854 3.395314 2.183648 1.088327 2.494782 14 C 2.483443 3.776983 4.213837 3.674412 2.634432 15 H 3.482784 4.658276 4.870284 4.039658 2.429686 16 H 2.779101 4.225793 4.923203 4.606348 3.716526 17 C 1.351170 2.445650 3.679580 4.224245 4.658908 18 H 2.150371 3.453914 4.604113 4.928633 4.934116 19 H 2.138631 2.697743 4.041057 4.876604 5.610150 11 12 13 14 15 11 H 0.000000 12 H 2.491530 0.000000 13 H 4.306028 2.459085 0.000000 14 C 4.655638 5.301454 4.571947 0.000000 15 H 5.608988 5.930209 4.759412 1.081653 0.000000 16 H 4.931486 6.007415 5.564914 1.082237 1.800694 17 C 2.642690 4.577107 5.310355 2.938993 4.018849 18 H 3.717511 5.562202 6.011704 2.712233 3.737634 19 H 2.434089 4.760228 5.934739 4.019616 5.098919 16 17 18 19 16 H 0.000000 17 C 2.704463 0.000000 18 H 2.100148 1.081270 0.000000 19 H 3.730865 1.080885 1.801921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639185 0.7670803 0.6601642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6290641172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000503 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983278581606E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 16 -0.001935356 -0.000885065 -0.002112665 2 8 -0.000378297 -0.000615306 -0.000416109 3 8 -0.002597968 -0.000379273 -0.000666259 4 6 0.000738523 0.000091213 0.000370085 5 6 0.000782723 0.000316966 0.000482626 6 6 0.000522307 0.000318425 0.000416910 7 6 0.000052407 0.000071486 -0.000017630 8 6 -0.000128943 -0.000179206 -0.000340744 9 6 0.000210054 -0.000152997 -0.000113588 10 1 0.000090171 0.000006832 0.000051341 11 1 -0.000014564 0.000008402 -0.000010629 12 1 -0.000048751 -0.000026537 -0.000061066 13 1 0.000004300 -0.000029006 -0.000026124 14 6 0.001298067 0.000609982 0.000945117 15 1 0.000166724 0.000045098 0.000159522 16 1 0.000087425 0.000049261 0.000033746 17 6 0.000983144 0.000621939 0.001117412 18 1 0.000076542 0.000059140 0.000056850 19 1 0.000091492 0.000068646 0.000131204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597968 RMS 0.000664168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006065513 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.92105 # 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 16 0 -2.095253 -0.295061 -0.360298 2 8 0 -1.803591 -1.422207 -1.160915 3 8 0 -1.929679 1.106310 -0.502274 4 6 0 2.034334 1.189455 -0.460582 5 6 0 0.861174 1.047003 0.414297 6 6 0 0.564324 -0.306906 0.942795 7 6 0 1.476754 -1.393846 0.555838 8 6 0 2.548724 -1.179749 -0.232890 9 6 0 2.833715 0.147248 -0.761602 10 1 0 2.225999 2.187520 -0.856187 11 1 0 1.245393 -2.385528 0.944701 12 1 0 3.230094 -1.984620 -0.507243 13 1 0 3.703976 0.254491 -1.406316 14 6 0 0.080761 2.114160 0.670985 15 1 0 0.254969 3.091010 0.240649 16 1 0 -0.793998 2.089328 1.307594 17 6 0 -0.510702 -0.568647 1.717102 18 1 0 -1.152874 0.194250 2.134790 19 1 0 -0.742024 -1.559350 2.081894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412980 0.000000 3 O 1.418243 2.615933 0.000000 4 C 4.389457 4.694775 3.965104 0.000000 5 C 3.337903 3.959705 2.938109 1.470378 0.000000 6 C 2.961679 3.358052 3.210211 2.523785 1.483408 7 C 3.847840 3.702528 4.355935 2.831510 2.521253 8 C 4.729210 4.456755 5.035347 2.435070 2.867943 9 C 4.965019 4.911950 4.865900 1.347523 2.466418 10 H 5.008227 5.418541 4.308588 1.090584 2.185786 11 H 4.151264 3.828565 4.936370 3.921448 3.494456 12 H 5.588876 5.107013 6.014743 3.392163 3.956230 13 H 5.918380 5.762364 5.768965 2.134544 3.467598 14 C 3.406308 4.405966 2.536567 2.439666 1.346758 15 H 4.165352 5.154724 3.043626 2.696994 2.139066 16 H 3.187544 4.409500 2.351960 3.454806 2.150353 17 C 2.627022 3.268502 3.121635 3.782914 2.487904 18 H 2.711636 3.728007 2.896444 4.229029 2.782745 19 H 3.064956 3.414900 3.897972 4.661360 3.484852 6 7 8 9 10 6 C 0.000000 7 C 1.470953 0.000000 8 C 2.466157 1.347979 0.000000 9 C 2.874258 2.439665 1.456598 0.000000 10 H 3.495663 3.921909 3.439644 2.130957 0.000000 11 H 2.187356 1.090035 2.130562 3.442266 5.011742 12 H 3.467516 2.133860 1.089657 2.183272 4.305429 13 H 3.961175 3.395229 2.183708 1.088353 2.494726 14 C 2.483803 3.777323 4.213985 3.674208 2.634328 15 H 3.483467 4.658974 4.870825 4.039824 2.429877 16 H 2.778499 4.225394 4.922778 4.605817 3.716447 17 C 1.350460 2.445295 3.679130 4.223933 4.659164 18 H 2.149600 3.453996 4.603869 4.927900 4.933139 19 H 2.138389 2.698002 4.041206 4.876870 5.610750 11 12 13 14 15 11 H 0.000000 12 H 2.491568 0.000000 13 H 4.305998 2.458966 0.000000 14 C 4.656016 5.301558 4.571787 0.000000 15 H 5.609733 5.930660 4.759620 1.081560 0.000000 16 H 4.931039 6.006996 5.564505 1.082170 1.800576 17 C 2.642258 4.576707 5.310067 2.939668 4.019858 18 H 3.717964 5.562214 6.010995 2.711206 3.736444 19 H 2.434257 4.760485 5.935027 4.020238 5.100002 16 17 18 19 16 H 0.000000 17 C 2.704216 0.000000 18 H 2.098658 1.081139 0.000000 19 H 3.730293 1.080775 1.801862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568521 0.7627246 0.6571259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2272100961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506398286E-01 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001792199 -0.000852870 -0.001841406 2 8 -0.000346377 -0.000534316 -0.000416451 3 8 -0.002390367 -0.000373613 -0.000570802 4 6 0.000721454 0.000086436 0.000368323 5 6 0.000745582 0.000295909 0.000447992 6 6 0.000493222 0.000306277 0.000381360 7 6 0.000040674 0.000073937 -0.000022575 8 6 -0.000129897 -0.000166856 -0.000324219 9 6 0.000213462 -0.000139542 -0.000085880 10 1 0.000088787 0.000005820 0.000052575 11 1 -0.000015353 0.000008955 -0.000010802 12 1 -0.000048706 -0.000024056 -0.000057993 13 1 0.000006647 -0.000026644 -0.000020960 14 6 0.001169197 0.000544156 0.000809698 15 1 0.000145994 0.000039563 0.000132650 16 1 0.000081381 0.000046430 0.000033330 17 6 0.000867583 0.000589304 0.000960574 18 1 0.000071226 0.000057597 0.000053553 19 1 0.000077690 0.000063512 0.000111033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390367 RMS 0.000603390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005736765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.18661 # 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 16 0 -2.102224 -0.298474 -0.367216 2 8 0 -1.806267 -1.426232 -1.164276 3 8 0 -1.948199 1.103393 -0.506522 4 6 0 2.041975 1.190471 -0.456682 5 6 0 0.868775 1.050379 0.418955 6 6 0 0.569189 -0.303742 0.946853 7 6 0 1.477209 -1.393143 0.555497 8 6 0 2.547301 -1.181567 -0.236232 9 6 0 2.836136 0.145791 -0.762440 10 1 0 2.237208 2.188906 -0.849582 11 1 0 1.243418 -2.384683 0.943305 12 1 0 3.224614 -1.988401 -0.514744 13 1 0 3.705367 0.251103 -1.408899 14 6 0 0.092971 2.119511 0.679160 15 1 0 0.272764 3.098022 0.255155 16 1 0 -0.785191 2.094119 1.310953 17 6 0 -0.501710 -0.562473 1.726793 18 1 0 -1.144954 0.201735 2.140120 19 1 0 -0.733332 -1.551849 2.094682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412351 0.000000 3 O 1.417166 2.617592 0.000000 4 C 4.404469 4.707100 3.991435 0.000000 5 C 3.356234 3.974428 2.965579 1.470633 0.000000 6 C 2.977121 3.370407 3.229484 2.524219 1.483938 7 C 3.855131 3.706741 4.369667 2.831701 2.521832 8 C 4.734458 4.458103 5.050110 2.435266 2.868502 9 C 4.974029 4.917787 4.885934 1.347419 2.466674 10 H 5.024978 5.433042 4.337472 1.090577 2.185872 11 H 4.154883 3.828982 4.945209 3.921656 3.494990 12 H 5.590422 5.103694 6.026379 3.392232 3.956761 13 H 5.925812 5.766403 5.788220 2.134480 3.467873 14 C 3.429349 4.424665 2.569964 2.439645 1.346336 15 H 4.190954 5.177454 3.080807 2.697326 2.138902 16 H 3.205515 4.422921 2.374309 3.454560 2.149572 17 C 2.648813 3.287283 3.139289 3.782949 2.487963 18 H 2.730075 3.742545 2.909107 4.228179 2.781674 19 H 3.083140 3.433332 3.910558 4.661770 3.485168 6 7 8 9 10 6 C 0.000000 7 C 1.471208 0.000000 8 C 2.466413 1.347848 0.000000 9 C 2.874510 2.439664 1.456778 0.000000 10 H 3.496106 3.922107 3.439833 2.130875 0.000000 11 H 2.187444 1.090048 2.130470 3.442327 5.011964 12 H 3.467798 2.133816 1.089635 2.183356 4.305460 13 H 3.961443 3.395156 2.183761 1.088376 2.494676 14 C 2.484069 3.777585 4.214118 3.674062 2.634316 15 H 3.484008 4.659555 4.871331 4.040055 2.430221 16 H 2.777887 4.224946 4.922338 4.605318 3.716422 17 C 1.349842 2.445009 3.678751 4.223640 4.659342 18 H 2.148879 3.454042 4.603620 4.927176 4.932158 19 H 2.138187 2.698290 4.041388 4.877112 5.611243 11 12 13 14 15 11 H 0.000000 12 H 2.491602 0.000000 13 H 4.305975 2.458865 0.000000 14 C 4.656293 5.301654 4.571689 0.000000 15 H 5.610327 5.931093 4.759915 1.081475 0.000000 16 H 4.930527 6.006553 5.564119 1.082117 1.800499 17 C 2.641927 4.576379 5.309799 2.940105 4.020540 18 H 3.718366 5.562205 6.010290 2.710115 3.735169 19 H 2.434507 4.760779 5.935298 4.020617 5.100723 16 17 18 19 16 H 0.000000 17 C 2.703843 0.000000 18 H 2.097156 1.081026 0.000000 19 H 3.729612 1.080674 1.801820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501268 0.7583468 0.6540198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8289124746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000504 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104389805092E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001653561 -0.000817581 -0.001589263 2 8 -0.000315388 -0.000458979 -0.000412999 3 8 -0.002194158 -0.000367632 -0.000485519 4 6 0.000698646 0.000080607 0.000360422 5 6 0.000703717 0.000275268 0.000410208 6 6 0.000459179 0.000291401 0.000342266 7 6 0.000027351 0.000074280 -0.000030512 8 6 -0.000126565 -0.000153225 -0.000302796 9 6 0.000216751 -0.000125993 -0.000057808 10 1 0.000086438 0.000004460 0.000052636 11 1 -0.000016297 0.000009294 -0.000011501 12 1 -0.000047680 -0.000021304 -0.000053981 13 1 0.000009021 -0.000024329 -0.000015830 14 6 0.001054340 0.000488633 0.000688997 15 1 0.000128549 0.000034973 0.000109979 16 1 0.000075512 0.000043918 0.000031478 17 6 0.000762787 0.000552726 0.000821153 18 1 0.000065856 0.000055240 0.000049873 19 1 0.000065500 0.000058245 0.000093197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194158 RMS 0.000546831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005568551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45217 # 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 16 0 -2.109314 -0.302102 -0.373779 2 8 0 -1.808953 -1.430033 -1.167934 3 8 0 -1.966948 1.100278 -0.510497 4 6 0 2.050081 1.191539 -0.452482 5 6 0 0.876678 1.053826 0.423633 6 6 0 0.574167 -0.300413 0.950836 7 6 0 1.477529 -1.392370 0.555024 8 6 0 2.545803 -1.183402 -0.239653 9 6 0 2.838864 0.144317 -0.763040 10 1 0 2.249201 2.190369 -0.842397 11 1 0 1.241101 -2.383765 0.941635 12 1 0 3.218843 -1.992294 -0.522440 13 1 0 3.707218 0.247684 -1.411026 14 6 0 0.105123 2.124847 0.686824 15 1 0 0.290128 3.104735 0.268479 16 1 0 -0.776042 2.099204 1.314338 17 6 0 -0.493011 -0.556100 1.735930 18 1 0 -1.136794 0.209499 2.145574 19 1 0 -0.725246 -1.544226 2.106508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411781 0.000000 3 O 1.416202 2.619095 0.000000 4 C 4.420150 4.719815 4.018484 0.000000 5 C 3.374989 3.989393 2.993487 1.470857 0.000000 6 C 2.992603 3.382970 3.248798 2.524588 1.484392 7 C 3.862227 3.710925 4.383268 2.831867 2.522332 8 C 4.739704 4.459421 5.064926 2.435443 2.868993 9 C 4.983500 4.923892 4.906472 1.347330 2.466896 10 H 5.042684 5.448110 4.367421 1.090570 2.185951 11 H 4.157994 3.829192 4.953667 3.921838 3.495449 12 H 5.591789 5.100150 6.037928 3.392299 3.957227 13 H 5.933818 5.770786 5.808100 2.134425 3.468112 14 C 3.452346 4.443083 2.603229 2.439661 1.345976 15 H 4.216202 5.199379 3.117538 2.697692 2.138771 16 H 3.223914 4.436676 2.397110 3.454342 2.148872 17 C 2.669797 3.305735 3.156344 3.782950 2.487977 18 H 2.748576 3.757552 2.921876 4.227348 2.780654 19 H 3.100054 3.451004 3.922236 4.662111 3.485412 6 7 8 9 10 6 C 0.000000 7 C 1.471427 0.000000 8 C 2.466634 1.347735 0.000000 9 C 2.874719 2.439658 1.456934 0.000000 10 H 3.496487 3.922280 3.440001 2.130805 0.000000 11 H 2.187519 1.090060 2.130390 3.442378 5.012159 12 H 3.468042 2.133779 1.089614 2.183433 4.305491 13 H 3.961668 3.395091 2.183806 1.088398 2.494630 14 C 2.484269 3.777788 4.214237 3.673955 2.634365 15 H 3.484440 4.660041 4.871795 4.040317 2.430654 16 H 2.777293 4.224479 4.921894 4.604848 3.716438 17 C 1.349303 2.444773 3.678427 4.223367 4.659462 18 H 2.148208 3.454058 4.603369 4.926474 4.931205 19 H 2.138018 2.698588 4.041587 4.877331 5.611646 11 12 13 14 15 11 H 0.000000 12 H 2.491632 0.000000 13 H 4.305958 2.458780 0.000000 14 C 4.656496 5.301738 4.571630 0.000000 15 H 5.610804 5.931495 4.760251 1.081397 0.000000 16 H 4.929987 6.006098 5.563754 1.082074 1.800453 17 C 2.641667 4.576107 5.309551 2.940385 4.020999 18 H 3.718719 5.562173 6.009602 2.709035 3.733897 19 H 2.434804 4.761089 5.935547 4.020835 5.101193 16 17 18 19 16 H 0.000000 17 C 2.703421 0.000000 18 H 2.095729 1.080929 0.000000 19 H 3.728900 1.080580 1.801791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437592 0.7539561 0.6508478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4347015815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107002253292E-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001521377 -0.000779905 -0.001361010 2 8 -0.000286272 -0.000390913 -0.000405571 3 8 -0.002011547 -0.000360815 -0.000409296 4 6 0.000671529 0.000074128 0.000347707 5 6 0.000659177 0.000255316 0.000370902 6 6 0.000422252 0.000274782 0.000301467 7 6 0.000013073 0.000073022 -0.000040541 8 6 -0.000119591 -0.000138924 -0.000278172 9 6 0.000220077 -0.000112958 -0.000030233 10 1 0.000083317 0.000002886 0.000051728 11 1 -0.000017345 0.000009504 -0.000012618 12 1 -0.000045833 -0.000018464 -0.000049383 13 1 0.000011368 -0.000022133 -0.000010873 14 6 0.000952554 0.000441312 0.000583401 15 1 0.000113901 0.000031071 0.000091184 16 1 0.000069944 0.000041606 0.000028811 17 6 0.000669173 0.000514921 0.000698756 18 1 0.000060653 0.000052395 0.000046004 19 1 0.000054946 0.000053171 0.000077735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011547 RMS 0.000495021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005550726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.71773 # 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 16 0 -2.116509 -0.305941 -0.379964 2 8 0 -1.811643 -1.433599 -1.171878 3 8 0 -1.985918 1.096957 -0.514181 4 6 0 2.058629 1.192646 -0.448020 5 6 0 0.884835 1.057336 0.428278 6 6 0 0.579199 -0.296941 0.954676 7 6 0 1.477680 -1.391536 0.554370 8 6 0 2.544267 -1.185237 -0.243098 9 6 0 2.841933 0.142838 -0.763354 10 1 0 2.261925 2.191879 -0.834711 11 1 0 1.238378 -2.382792 0.939601 12 1 0 3.212866 -1.996259 -0.530213 13 1 0 3.709595 0.244251 -1.412609 14 6 0 0.117247 2.130198 0.693981 15 1 0 0.307181 3.111220 0.280720 16 1 0 -0.766592 2.104590 1.317665 17 6 0 -0.484609 -0.549558 1.744511 18 1 0 -1.128436 0.217509 2.151110 19 1 0 -0.717755 -1.536512 2.117386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411270 0.000000 3 O 1.415341 2.620430 0.000000 4 C 4.436460 4.732879 4.046220 0.000000 5 C 3.394090 4.004529 3.021758 1.471054 0.000000 6 C 3.008020 3.395637 3.268075 2.524903 1.484781 7 C 3.869069 3.715017 4.396693 2.832010 2.522765 8 C 4.744969 4.460748 5.079811 2.435604 2.869425 9 C 4.993450 4.930295 4.927532 1.347256 2.467089 10 H 5.061283 5.463674 4.398382 1.090563 2.186025 11 H 4.160509 3.829091 4.961675 3.921997 3.495844 12 H 5.593031 5.096471 6.049430 3.392364 3.957636 13 H 5.942437 5.775570 5.828649 2.134379 3.468320 14 C 3.475313 4.461244 2.636389 2.439700 1.345667 15 H 4.241199 5.220617 3.153954 2.698066 2.138667 16 H 3.242665 4.450700 2.420276 3.454151 2.148246 17 C 2.689952 3.323834 3.172795 3.782926 2.487963 18 H 2.767060 3.772954 2.934702 4.226553 2.779698 19 H 3.115698 3.467916 3.933006 4.662394 3.485603 6 7 8 9 10 6 C 0.000000 7 C 1.471616 0.000000 8 C 2.466826 1.347636 0.000000 9 C 2.874891 2.439649 1.457070 0.000000 10 H 3.496812 3.922429 3.440151 2.130745 0.000000 11 H 2.187583 1.090072 2.130319 3.442419 5.012330 12 H 3.468254 2.133748 1.089594 2.183502 4.305521 13 H 3.961857 3.395033 2.183845 1.088418 2.494589 14 C 2.484424 3.777946 4.214339 3.673872 2.634454 15 H 3.484791 4.660447 4.872216 4.040588 2.431131 16 H 2.776736 4.224011 4.921456 4.604407 3.716485 17 C 1.348830 2.444574 3.678148 4.223113 4.659541 18 H 2.147587 3.454048 4.603117 4.925800 4.930296 19 H 2.137878 2.698883 4.041790 4.877525 5.611976 11 12 13 14 15 11 H 0.000000 12 H 2.491659 0.000000 13 H 4.305944 2.458708 0.000000 14 C 4.656645 5.301807 4.571595 0.000000 15 H 5.611187 5.931860 4.760598 1.081326 0.000000 16 H 4.929446 6.005639 5.563408 1.082039 1.800430 17 C 2.641460 4.575876 5.309321 2.940568 4.021308 18 H 3.719023 5.562119 6.008940 2.708012 3.732683 19 H 2.435123 4.761400 5.935774 4.020954 5.101495 16 17 18 19 16 H 0.000000 17 C 2.703001 0.000000 18 H 2.094430 1.080846 0.000000 19 H 3.728211 1.080495 1.801773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377650 0.7495612 0.6476123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0451214741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109368625534E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001396790 -0.000740345 -0.001158658 2 8 -0.000259565 -0.000330800 -0.000394342 3 8 -0.001843253 -0.000352931 -0.000341073 4 6 0.000641390 0.000067408 0.000331607 5 6 0.000613684 0.000236222 0.000331534 6 6 0.000384256 0.000257267 0.000260671 7 6 -0.000001381 0.000070629 -0.000051610 8 6 -0.000109853 -0.000124491 -0.000251988 9 6 0.000223312 -0.000100884 -0.000003987 10 1 0.000079626 0.000001224 0.000050103 11 1 -0.000018413 0.000009664 -0.000014013 12 1 -0.000043347 -0.000015678 -0.000044512 13 1 0.000013623 -0.000020108 -0.000006196 14 6 0.000862384 0.000400333 0.000492161 15 1 0.000101544 0.000027674 0.000075764 16 1 0.000064716 0.000039396 0.000025751 17 6 0.000586402 0.000477658 0.000592214 18 1 0.000055750 0.000049290 0.000042079 19 1 0.000045914 0.000048471 0.000064498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843253 RMS 0.000448066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005662592 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.98330 # 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 16 0 -2.123795 -0.309979 -0.385760 2 8 0 -1.814336 -1.436926 -1.176090 3 8 0 -2.005098 1.093431 -0.517549 4 6 0 2.067593 1.193779 -0.443331 5 6 0 0.893205 1.060902 0.432837 6 6 0 0.584233 -0.293344 0.958312 7 6 0 1.477636 -1.390652 0.553492 8 6 0 2.542729 -1.187059 -0.246519 9 6 0 2.845373 0.141364 -0.763340 10 1 0 2.275323 2.193408 -0.826605 11 1 0 1.235196 -2.381781 0.937116 12 1 0 3.206766 -2.000261 -0.537953 13 1 0 3.712559 0.240817 -1.413566 14 6 0 0.129363 2.135580 0.700641 15 1 0 0.324020 3.117530 0.291979 16 1 0 -0.756883 2.110274 1.320863 17 6 0 -0.476505 -0.542871 1.752538 18 1 0 -1.119915 0.225742 2.156685 19 1 0 -0.710844 -1.528725 2.127341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410814 0.000000 3 O 1.414573 2.621597 0.000000 4 C 4.453351 4.746252 4.074603 0.000000 5 C 3.413459 4.019772 3.050320 1.471229 0.000000 6 C 3.023280 3.408311 3.287240 2.525172 1.485116 7 C 3.875610 3.718961 4.409902 2.832135 2.523140 8 C 4.750275 4.462124 5.094784 2.435749 2.869805 9 C 5.003890 4.937028 4.949133 1.347192 2.467256 10 H 5.080702 5.479668 4.430290 1.090554 2.186095 11 H 4.162354 3.828581 4.969170 3.922135 3.496186 12 H 5.594202 5.092743 6.060930 3.392426 3.957994 13 H 5.951706 5.780812 5.849907 2.134340 3.468502 14 C 3.498249 4.479160 2.669454 2.439753 1.345401 15 H 4.266023 5.241265 3.190158 2.698434 2.138582 16 H 3.261692 4.464931 2.443721 3.453985 2.147687 17 C 2.709266 3.341555 3.188632 3.782886 2.487931 18 H 2.785462 3.788677 2.947535 4.225800 2.778812 19 H 3.130088 3.484075 3.942872 4.662627 3.485754 6 7 8 9 10 6 C 0.000000 7 C 1.471778 0.000000 8 C 2.466991 1.347550 0.000000 9 C 2.875032 2.439636 1.457190 0.000000 10 H 3.497091 3.922557 3.440285 2.130691 0.000000 11 H 2.187640 1.090083 2.130257 3.442452 5.012477 12 H 3.468436 2.133721 1.089576 2.183565 4.305550 13 H 3.962014 3.394981 2.183880 1.088438 2.494551 14 C 2.484547 3.778069 4.214424 3.673806 2.634571 15 H 3.485079 4.660786 4.872590 4.040852 2.431627 16 H 2.776223 4.223555 4.921029 4.603994 3.716557 17 C 1.348416 2.444404 3.677904 4.222878 4.659587 18 H 2.147015 3.454017 4.602864 4.925158 4.929439 19 H 2.137761 2.699168 4.041990 4.877695 5.612242 11 12 13 14 15 11 H 0.000000 12 H 2.491681 0.000000 13 H 4.305933 2.458649 0.000000 14 C 4.656751 5.301858 4.571574 0.000000 15 H 5.611494 5.932183 4.760941 1.081260 0.000000 16 H 4.928914 6.005181 5.563082 1.082011 1.800422 17 C 2.641292 4.575677 5.309110 2.940690 4.021518 18 H 3.719284 5.562044 6.008305 2.707072 3.731557 19 H 2.435449 4.761702 5.935975 4.021013 5.101685 16 17 18 19 16 H 0.000000 17 C 2.702616 0.000000 18 H 2.093287 1.080776 0.000000 19 H 3.727578 1.080417 1.801765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321590 0.7451700 0.6443167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6607185646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111513092633E-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001280425 -0.000699429 -0.000982207 2 8 -0.000235511 -0.000278507 -0.000379719 3 8 -0.001688967 -0.000343971 -0.000279998 4 6 0.000609413 0.000060788 0.000313511 5 6 0.000568588 0.000218106 0.000293349 6 6 0.000346694 0.000239498 0.000221330 7 6 -0.000015230 0.000067531 -0.000062712 8 6 -0.000098307 -0.000110378 -0.000225647 9 6 0.000226153 -0.000090051 0.000020203 10 1 0.000075557 -0.000000418 0.000048004 11 1 -0.000019389 0.000009850 -0.000015526 12 1 -0.000040423 -0.000013046 -0.000039646 13 1 0.000015694 -0.000018285 -0.000001893 14 6 0.000782188 0.000364245 0.000413833 15 1 0.000091019 0.000024655 0.000063170 16 1 0.000059818 0.000037219 0.000022540 17 6 0.000513673 0.000441909 0.000499967 18 1 0.000051206 0.000046066 0.000038183 19 1 0.000038249 0.000044220 0.000053259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688967 RMS 0.000405798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005883369 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 4.24886 # 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 16 0 -2.131156 -0.314203 -0.391165 2 8 0 -1.817030 -1.440018 -1.180543 3 8 0 -2.024475 1.089702 -0.520575 4 6 0 2.076946 1.194926 -0.438448 5 6 0 0.901746 1.064513 0.437265 6 6 0 0.589227 -0.289643 0.961691 7 6 0 1.477374 -1.389726 0.552351 8 6 0 2.541224 -1.188853 -0.249871 9 6 0 2.849211 0.139903 -0.762963 10 1 0 2.289336 2.194932 -0.818144 11 1 0 1.231515 -2.380743 0.934113 12 1 0 3.200619 -2.004267 -0.545571 13 1 0 3.716161 0.237397 -1.413831 14 6 0 0.141479 2.141000 0.706811 15 1 0 0.340714 3.123705 0.302348 16 1 0 -0.746958 2.116239 1.323874 17 6 0 -0.468697 -0.536056 1.760013 18 1 0 -1.111263 0.234177 2.162257 19 1 0 -0.704494 -1.520878 2.136404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410408 0.000000 3 O 1.413887 2.622608 0.000000 4 C 4.470775 4.759904 4.103593 0.000000 5 C 3.433023 4.035061 3.079101 1.471386 0.000000 6 C 3.038307 3.420907 3.306229 2.525400 1.485406 7 C 3.881812 3.722708 4.422860 2.832242 2.523466 8 C 4.755640 4.463588 5.109864 2.435882 2.870140 9 C 5.014828 4.944120 4.971286 1.347137 2.467402 10 H 5.100865 5.496038 4.463077 1.090546 2.186163 11 H 4.163472 3.827579 4.976100 3.922255 3.496483 12 H 5.595354 5.089045 6.072469 3.392485 3.958307 13 H 5.961646 5.786566 5.871902 2.134306 3.468661 14 C 3.521143 4.496838 2.702418 2.439817 1.345171 15 H 4.290725 5.261406 3.226220 2.698790 2.138511 16 H 3.280917 4.479299 2.467351 3.453842 2.147190 17 C 2.727738 3.358871 3.203844 3.782834 2.487890 18 H 2.803724 3.804648 2.960315 4.225090 2.777996 19 H 3.143253 3.499487 3.951837 4.662817 3.485875 6 7 8 9 10 6 C 0.000000 7 C 1.471919 0.000000 8 C 2.467135 1.347474 0.000000 9 C 2.875147 2.439621 1.457296 0.000000 10 H 3.497327 3.922666 3.440404 2.130645 0.000000 11 H 2.187691 1.090093 2.130201 3.442479 5.012603 12 H 3.468594 2.133698 1.089560 2.183624 4.305578 13 H 3.962145 3.394932 2.183911 1.088456 2.494517 14 C 2.484647 3.778161 4.214492 3.673750 2.634709 15 H 3.485317 4.661068 4.872920 4.041103 2.432129 16 H 2.775758 4.223113 4.920614 4.603609 3.716654 17 C 1.348051 2.444257 3.677690 4.222658 4.659607 18 H 2.146489 3.453969 4.602612 4.924546 4.928634 19 H 2.137663 2.699439 4.042182 4.877842 5.612452 11 12 13 14 15 11 H 0.000000 12 H 2.491701 0.000000 13 H 4.305922 2.458600 0.000000 14 C 4.656823 5.301891 4.571562 0.000000 15 H 5.611737 5.932463 4.761269 1.081200 0.000000 16 H 4.928398 6.004728 5.562778 1.081988 1.800426 17 C 2.641155 4.575505 5.308912 2.940779 4.021665 18 H 3.719510 5.561951 6.007698 2.706226 3.730532 19 H 2.435775 4.761991 5.936151 4.021040 5.101801 16 17 18 19 16 H 0.000000 17 C 2.702279 0.000000 18 H 2.092310 1.080718 0.000000 19 H 3.727013 1.080345 1.801763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269536 0.7407897 0.6409647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2820253716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000516 0.000266 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113458259996E-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001172565 -0.000657662 -0.000830232 2 8 -0.000214113 -0.000233453 -0.000362335 3 8 -0.001547752 -0.000334049 -0.000225401 4 6 0.000576623 0.000054512 0.000294643 5 6 0.000524889 0.000201010 0.000257297 6 6 0.000310709 0.000221957 0.000184547 7 6 -0.000027775 0.000064072 -0.000073023 8 6 -0.000085871 -0.000096919 -0.000200231 9 6 0.000228197 -0.000080572 0.000041772 10 1 0.000071286 -0.000001972 0.000045654 11 1 -0.000020175 0.000010118 -0.000017017 12 1 -0.000037251 -0.000010629 -0.000034986 13 1 0.000017496 -0.000016674 0.000001977 14 6 0.000710364 0.000331964 0.000346662 15 1 0.000081931 0.000021926 0.000052865 16 1 0.000055215 0.000035042 0.000019305 17 6 0.000449985 0.000408110 0.000420368 18 1 0.000047037 0.000042804 0.000034381 19 1 0.000031771 0.000040417 0.000043755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547752 RMS 0.000367885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 91 Maximum DWI gradient std dev = 0.006204016 at pt 95 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 4.51442 # 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 16 0 -2.138579 -0.318596 -0.396187 2 8 0 -1.819730 -1.442880 -1.185206 3 8 0 -2.044030 1.085779 -0.523231 4 6 0 2.086664 1.196080 -0.433394 5 6 0 0.910423 1.068160 0.441526 6 6 0 0.594146 -0.285854 0.964775 7 6 0 1.476885 -1.388763 0.550924 8 6 0 2.539782 -1.190611 -0.253123 9 6 0 2.853463 0.138462 -0.762198 10 1 0 2.303915 2.196433 -0.809382 11 1 0 1.227309 -2.379685 0.930542 12 1 0 3.194492 -2.008252 -0.552996 13 1 0 3.720436 0.233998 -1.413354 14 6 0 0.153591 2.146459 0.712498 15 1 0 0.357308 3.129770 0.311906 16 1 0 -0.736866 2.122458 1.326638 17 6 0 -0.461184 -0.529132 1.766939 18 1 0 -1.102512 0.242792 2.167784 19 1 0 -0.698684 -1.512984 2.144607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410046 0.000000 3 O 1.413276 2.623479 0.000000 4 C 4.488687 4.773809 4.133143 0.000000 5 C 3.452719 4.050348 3.108031 1.471527 0.000000 6 C 3.053043 3.433355 3.324983 2.525593 1.485656 7 C 3.887654 3.726224 4.435539 2.832336 2.523750 8 C 4.761086 4.465173 5.125060 2.436002 2.870434 9 C 5.026265 4.951597 4.993991 1.347089 2.467528 10 H 5.121704 5.512739 4.496672 1.090537 2.186228 11 H 4.163832 3.826021 4.982424 3.922360 3.496739 12 H 5.596532 5.085446 6.084080 3.392541 3.958580 13 H 5.972273 5.792876 5.894652 2.134277 3.468801 14 C 3.543970 4.514270 2.735253 2.439889 1.344972 15 H 4.315330 5.281095 3.262173 2.699130 2.138451 16 H 3.300253 4.493728 2.491063 3.453724 2.146748 17 C 2.745377 3.375758 3.218418 3.782770 2.487844 18 H 2.821797 3.820790 2.972985 4.224420 2.777247 19 H 3.155232 3.514159 3.959909 4.662969 3.485974 6 7 8 9 10 6 C 0.000000 7 C 1.472042 0.000000 8 C 2.467258 1.347407 0.000000 9 C 2.875238 2.439605 1.457390 0.000000 10 H 3.497527 3.922759 3.440512 2.130604 0.000000 11 H 2.187737 1.090103 2.130152 3.442500 5.012711 12 H 3.468730 2.133678 1.089544 2.183678 4.305606 13 H 3.962252 3.394888 2.183939 1.088473 2.494487 14 C 2.484729 3.778227 4.214542 3.673702 2.634864 15 H 3.485516 4.661300 4.873207 4.041338 2.432629 16 H 2.775339 4.222688 4.920213 4.603253 3.716773 17 C 1.347728 2.444129 3.677499 4.222451 4.659604 18 H 2.146006 3.453910 4.602362 4.923963 4.927877 19 H 2.137582 2.699695 4.042363 4.877964 5.612613 11 12 13 14 15 11 H 0.000000 12 H 2.491718 0.000000 13 H 4.305911 2.458560 0.000000 14 C 4.656864 5.301903 4.571557 0.000000 15 H 5.611925 5.932701 4.761581 1.081145 0.000000 16 H 4.927896 6.004279 5.562498 1.081969 1.800437 17 C 2.641043 4.575353 5.308726 2.940847 4.021768 18 H 3.719706 5.561842 6.007117 2.705475 3.729611 19 H 2.436098 4.762266 5.936300 4.021048 5.101870 16 17 18 19 16 H 0.000000 17 C 2.701999 0.000000 18 H 2.091499 1.080669 0.000000 19 H 3.726522 1.080279 1.801767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221589 0.7364264 0.6375607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9095430609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115224703944E-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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001073226 -0.000615544 -0.000700474 2 8 -0.000195239 -0.000194811 -0.000342920 3 8 -0.001418345 -0.000323326 -0.000176750 4 6 0.000543853 0.000048714 0.000275961 5 6 0.000483250 0.000184940 0.000223995 6 6 0.000277080 0.000204978 0.000151059 7 6 -0.000038474 0.000060517 -0.000081962 8 6 -0.000073337 -0.000084333 -0.000176489 9 6 0.000229099 -0.000072418 0.000060404 10 1 0.000066950 -0.000003402 0.000043241 11 1 -0.000020691 0.000010499 -0.000018375 12 1 -0.000034002 -0.000008448 -0.000030675 13 1 0.000018951 -0.000015278 0.000005371 14 6 0.000645480 0.000302699 0.000288868 15 1 0.000073961 0.000019432 0.000044375 16 1 0.000050857 0.000032850 0.000016087 17 6 0.000394295 0.000376356 0.000351836 18 1 0.000043225 0.000039552 0.000030715 19 1 0.000026313 0.000037025 0.000035732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418345 RMS 0.000333911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006617026 at pt 95 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 4.77998 # 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 16 0 -2.146052 -0.323139 -0.400838 2 8 0 -1.822440 -1.445523 -1.190050 3 8 0 -2.063738 1.081672 -0.525490 4 6 0 2.096726 1.197233 -0.428184 5 6 0 0.919206 1.071832 0.445593 6 6 0 0.598963 -0.281993 0.967535 7 6 0 1.476164 -1.387766 0.549193 8 6 0 2.538429 -1.192324 -0.256253 9 6 0 2.858140 0.137043 -0.761029 10 1 0 2.319016 2.197898 -0.800349 11 1 0 1.222573 -2.378609 0.926377 12 1 0 3.188438 -2.012196 -0.560182 13 1 0 3.725407 0.230626 -1.412105 14 6 0 0.165688 2.151948 0.717699 15 1 0 0.373822 3.135740 0.320710 16 1 0 -0.726667 2.128898 1.329087 17 6 0 -0.453961 -0.522117 1.773320 18 1 0 -1.093691 0.251564 2.173223 19 1 0 -0.693394 -1.505052 2.151981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409725 0.000000 3 O 1.412730 2.624228 0.000000 4 C 4.507045 4.787949 4.163207 0.000000 5 C 3.472492 4.065590 3.137046 1.471655 0.000000 6 C 3.067450 3.445600 3.343454 2.525755 1.485874 7 C 3.893127 3.729488 4.447918 2.832417 2.523997 8 C 4.766629 4.466907 5.140378 2.436113 2.870692 9 C 5.038199 4.959476 5.017239 1.347048 2.467637 10 H 5.143158 5.529741 4.531010 1.090527 2.186291 11 H 4.163424 3.823874 4.988116 3.922452 3.496960 12 H 5.597776 5.082002 6.095784 3.392594 3.958817 13 H 5.983590 5.799774 5.918156 2.134252 3.468925 14 C 3.566696 4.531440 2.767915 2.439967 1.344798 15 H 4.339843 5.300370 3.298022 2.699453 2.138400 16 H 3.319606 4.508132 2.514736 3.453629 2.146357 17 C 2.762196 3.392192 3.232344 3.782697 2.487794 18 H 2.839637 3.837027 2.985485 4.223786 2.776562 19 H 3.166074 3.528095 3.967094 4.663086 3.486053 6 7 8 9 10 6 C 0.000000 7 C 1.472149 0.000000 8 C 2.467364 1.347348 0.000000 9 C 2.875309 2.439587 1.457474 0.000000 10 H 3.497693 3.922837 3.440609 2.130569 0.000000 11 H 2.187780 1.090113 2.130108 3.442517 5.012803 12 H 3.468847 2.133661 1.089530 2.183728 4.305632 13 H 3.962337 3.394846 2.183964 1.088490 2.494462 14 C 2.484797 3.778269 4.214574 3.673660 2.635035 15 H 3.485681 4.661487 4.873453 4.041556 2.433126 16 H 2.774962 4.222277 4.919824 4.602925 3.716914 17 C 1.347442 2.444016 3.677328 4.222254 4.659578 18 H 2.145564 3.453843 4.602115 4.923405 4.927161 19 H 2.137515 2.699938 4.042532 4.878063 5.612727 11 12 13 14 15 11 H 0.000000 12 H 2.491734 0.000000 13 H 4.305901 2.458528 0.000000 14 C 4.656877 5.301895 4.571559 0.000000 15 H 5.612063 5.932898 4.761875 1.081095 0.000000 16 H 4.927406 6.003836 5.562242 1.081954 1.800453 17 C 2.640955 4.575220 5.308547 2.940905 4.021843 18 H 3.719881 5.561721 6.006557 2.704818 3.728789 19 H 2.436419 4.762525 5.936421 4.021048 5.101906 16 17 18 19 16 H 0.000000 17 C 2.701776 0.000000 18 H 2.090850 1.080630 0.000000 19 H 3.726104 1.080219 1.801774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177822 0.7320854 0.6341097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5437259913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116830781950E-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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000982226 -0.000573550 -0.000590299 2 8 -0.000178669 -0.000161674 -0.000322205 3 8 -0.001299388 -0.000311964 -0.000133572 4 6 0.000511716 0.000043453 0.000258135 5 6 0.000444053 0.000169850 0.000193756 6 6 0.000246272 0.000188745 0.000121229 7 6 -0.000047028 0.000057040 -0.000089199 8 6 -0.000061281 -0.000072717 -0.000154860 9 6 0.000228624 -0.000065484 0.000076007 10 1 0.000062655 -0.000004708 0.000040901 11 1 -0.000020890 0.000011003 -0.000019532 12 1 -0.000030807 -0.000006497 -0.000026783 13 1 0.000020014 -0.000014079 0.000008291 14 6 0.000586309 0.000275880 0.000238789 15 1 0.000066864 0.000017134 0.000037314 16 1 0.000046705 0.000030644 0.000012898 17 6 0.000345615 0.000346584 0.000292934 18 1 0.000039737 0.000036349 0.000027228 19 1 0.000021724 0.000033991 0.000028968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299388 RMS 0.000303433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007136058 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.04554 # 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 16 0 -2.153570 -0.327811 -0.405135 2 8 0 -1.825164 -1.447951 -1.195043 3 8 0 -2.083572 1.077391 -0.527327 4 6 0 2.107117 1.198381 -0.422824 5 6 0 0.928069 1.075521 0.449449 6 6 0 0.603664 -0.278075 0.969954 7 6 0 1.475218 -1.386738 0.547154 8 6 0 2.537183 -1.193987 -0.259248 9 6 0 2.863247 0.135650 -0.759446 10 1 0 2.334609 2.199321 -0.791057 11 1 0 1.217318 -2.377515 0.921607 12 1 0 3.182497 -2.016083 -0.567103 13 1 0 3.731082 0.227285 -1.410069 14 6 0 0.177745 2.157455 0.722405 15 1 0 0.390259 3.141619 0.328800 16 1 0 -0.716430 2.135518 1.331146 17 6 0 -0.447024 -0.515029 1.779164 18 1 0 -1.084830 0.260469 2.178536 19 1 0 -0.688599 -1.497094 2.158559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409439 0.000000 3 O 1.412241 2.624876 0.000000 4 C 4.525818 4.802315 4.193737 0.000000 5 C 3.492299 4.080755 3.166082 1.471770 0.000000 6 C 3.081507 3.457605 3.361603 2.525890 1.486064 7 C 3.898241 3.732495 4.459980 2.832488 2.524210 8 C 4.772285 4.468812 5.155812 2.436214 2.870918 9 C 5.050623 4.967770 5.041009 1.347013 2.467732 10 H 5.165180 5.547027 4.566027 1.090518 2.186352 11 H 4.162261 3.821125 4.993161 3.922533 3.497149 12 H 5.599117 5.078755 6.107589 3.392645 3.959020 13 H 5.995595 5.807282 5.942400 2.134232 3.469034 14 C 3.589279 4.548319 2.800343 2.440051 1.344645 15 H 4.364250 5.319244 3.333741 2.699762 2.138354 16 H 3.338867 4.522408 2.538234 3.453557 2.146011 17 C 2.778221 3.408155 3.245611 3.782612 2.487744 18 H 2.857207 3.853288 2.997756 4.223183 2.775935 19 H 3.175829 3.541305 3.973400 4.663169 3.486118 6 7 8 9 10 6 C 0.000000 7 C 1.472243 0.000000 8 C 2.467454 1.347296 0.000000 9 C 2.875362 2.439568 1.457550 0.000000 10 H 3.497830 3.922904 3.440697 2.130538 0.000000 11 H 2.187820 1.090122 2.130070 3.442531 5.012881 12 H 3.468948 2.133646 1.089517 2.183775 4.305659 13 H 3.962403 3.394807 2.183987 1.088506 2.494442 14 C 2.484852 3.778286 4.214588 3.673622 2.635220 15 H 3.485818 4.661634 4.873660 4.041757 2.433619 16 H 2.774624 4.221877 4.919447 4.602623 3.717077 17 C 1.347187 2.443918 3.677172 4.222063 4.659529 18 H 2.145160 3.453772 4.601870 4.922868 4.926479 19 H 2.137460 2.700168 4.042689 4.878137 5.612798 11 12 13 14 15 11 H 0.000000 12 H 2.491750 0.000000 13 H 4.305892 2.458503 0.000000 14 C 4.656860 5.301866 4.571565 0.000000 15 H 5.612155 5.933054 4.762154 1.081049 0.000000 16 H 4.926923 6.003397 5.562013 1.081941 1.800472 17 C 2.640888 4.575101 5.308371 2.940959 4.021899 18 H 3.720042 5.561591 6.006013 2.704250 3.728061 19 H 2.436742 4.762769 5.936511 4.021046 5.101922 16 17 18 19 16 H 0.000000 17 C 2.701610 0.000000 18 H 2.090358 1.080597 0.000000 19 H 3.725755 1.080163 1.801784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5138288 0.7277705 0.6306167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1849726475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000527 0.000279 0.000232 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118292642506E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000899191 -0.000532128 -0.000497022 2 8 -0.000164173 -0.000133171 -0.000300847 3 8 -0.001189601 -0.000300070 -0.000095409 4 6 0.000480625 0.000038721 0.000241560 5 6 0.000407454 0.000155684 0.000166627 6 6 0.000218463 0.000173351 0.000095128 7 6 -0.000053339 0.000053731 -0.000094656 8 6 -0.000050072 -0.000062098 -0.000135501 9 6 0.000226679 -0.000059602 0.000088694 10 1 0.000058464 -0.000005904 0.000038725 11 1 -0.000020762 0.000011620 -0.000020460 12 1 -0.000027757 -0.000004755 -0.000023335 13 1 0.000020678 -0.000013058 0.000010765 14 6 0.000531856 0.000251099 0.000194999 15 1 0.000060445 0.000015007 0.000031361 16 1 0.000042735 0.000028429 0.000009744 17 6 0.000303072 0.000318668 0.000242429 18 1 0.000036548 0.000033213 0.000023933 19 1 0.000017875 0.000031265 0.000023265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189601 RMS 0.000276021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007778874 at pt 143 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.31110 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.161129 -0.332595 -0.409094 2 8 0 -1.827913 -1.450172 -1.200161 3 8 0 -2.103497 1.072951 -0.528719 4 6 0 2.117824 1.199519 -0.417310 5 6 0 0.936991 1.079217 0.453081 6 6 0 0.608240 -0.274111 0.972025 7 6 0 1.474059 -1.385678 0.544806 8 6 0 2.536060 -1.195597 -0.262104 9 6 0 2.868784 0.134283 -0.757446 10 1 0 2.350672 2.200697 -0.781498 11 1 0 1.211566 -2.376397 0.916234 12 1 0 3.176700 -2.019901 -0.573751 13 1 0 3.737462 0.223977 -1.407240 14 6 0 0.189732 2.162963 0.726597 15 1 0 0.406604 3.147406 0.336195 16 1 0 -0.706234 2.142272 1.332726 17 6 0 -0.440363 -0.507884 1.784479 18 1 0 -1.075953 0.269478 2.183688 19 1 0 -0.684273 -1.489123 2.164372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409184 0.000000 3 O 1.411804 2.625439 0.000000 4 C 4.544984 4.816904 4.224687 0.000000 5 C 3.512109 4.095817 3.195080 1.471876 0.000000 6 C 3.095209 3.469345 3.379397 2.526001 1.486229 7 C 3.903012 3.735249 4.471713 2.832551 2.524394 8 C 4.778071 4.470908 5.171352 2.436307 2.871113 9 C 5.063532 4.976491 5.065273 1.346983 2.467813 10 H 5.187736 5.564593 4.601666 1.090508 2.186412 11 H 4.160372 3.817781 4.997553 3.922604 3.497310 12 H 5.600583 5.075739 6.119496 3.392692 3.959194 13 H 6.008281 5.815415 5.967357 2.134215 3.469131 14 C 3.611668 4.564869 2.832462 2.440141 1.344512 15 H 4.388521 5.337713 3.369280 2.700056 2.138312 16 H 3.357920 4.536445 2.561400 3.453507 2.145705 17 C 2.793480 3.423635 3.258211 3.782515 2.487693 18 H 2.874477 3.869506 3.009745 4.222604 2.775360 19 H 3.184555 3.553802 3.978839 4.663221 3.486171 6 7 8 9 10 6 C 0.000000 7 C 1.472325 0.000000 8 C 2.467530 1.347250 0.000000 9 C 2.875399 2.439550 1.457618 0.000000 10 H 3.497940 3.922961 3.440778 2.130513 0.000000 11 H 2.187858 1.090131 2.130037 3.442542 5.012948 12 H 3.469034 2.133634 1.089505 2.183819 4.305686 13 H 3.962452 3.394770 2.184008 1.088521 2.494426 14 C 2.484897 3.778280 4.214583 3.673588 2.635420 15 H 3.485931 4.661741 4.873830 4.041941 2.434111 16 H 2.774320 4.221484 4.919078 4.602347 3.717261 17 C 1.346959 2.443834 3.677030 4.221874 4.659456 18 H 2.144790 3.453699 4.601629 4.922347 4.925820 19 H 2.137413 2.700387 4.042832 4.878185 5.612826 11 12 13 14 15 11 H 0.000000 12 H 2.491766 0.000000 13 H 4.305883 2.458484 0.000000 14 C 4.656812 5.301814 4.571577 0.000000 15 H 5.612202 5.933169 4.762417 1.081006 0.000000 16 H 4.926439 6.002959 5.561807 1.081931 1.800493 17 C 2.640844 4.574996 5.308193 2.941014 4.021943 18 H 3.720194 5.561455 6.005481 2.703768 3.727422 19 H 2.437070 4.762999 5.936570 4.021047 5.101926 16 17 18 19 16 H 0.000000 17 C 2.701500 0.000000 18 H 2.090021 1.080572 0.000000 19 H 3.725473 1.080111 1.801795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5103024 0.7234842 0.6270867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8336249634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000530 0.000281 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119624377922E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 16 -0.000823634 -0.000491665 -0.000418098 2 8 -0.000151521 -0.000108510 -0.000279402 3 8 -0.001087858 -0.000287735 -0.000061804 4 6 0.000450811 0.000034485 0.000226417 5 6 0.000373431 0.000142362 0.000142450 6 6 0.000193624 0.000158807 0.000072602 7 6 -0.000057492 0.000050617 -0.000098439 8 6 -0.000039891 -0.000052426 -0.000118384 9 6 0.000223338 -0.000054602 0.000098748 10 1 0.000054414 -0.000007018 0.000036761 11 1 -0.000020322 0.000012328 -0.000021148 12 1 -0.000024906 -0.000003193 -0.000020317 13 1 0.000020953 -0.000012190 0.000012839 14 6 0.000481352 0.000228052 0.000156326 15 1 0.000054569 0.000013034 0.000026280 16 1 0.000038931 0.000026221 0.000006614 17 6 0.000265910 0.000292466 0.000199227 18 1 0.000033626 0.000030167 0.000020861 19 1 0.000014664 0.000028799 0.000018468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087858 RMS 0.000251283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008561202 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57667 # 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 16 0 -2.168730 -0.337470 -0.412734 2 8 0 -1.830695 -1.452189 -1.205380 3 8 0 -2.123477 1.068363 -0.529642 4 6 0 2.128841 1.200648 -0.411631 5 6 0 0.945954 1.082911 0.456482 6 6 0 0.612688 -0.270113 0.973748 7 6 0 1.472704 -1.384588 0.542154 8 6 0 2.535073 -1.197150 -0.264822 9 6 0 2.874749 0.132944 -0.755027 10 1 0 2.367193 2.202027 -0.771651 11 1 0 1.205348 -2.375253 0.910268 12 1 0 3.171069 -2.023640 -0.580131 13 1 0 3.744542 0.220705 -1.403616 14 6 0 0.201609 2.168453 0.730244 15 1 0 0.422828 3.153092 0.342897 16 1 0 -0.696165 2.149114 1.333723 17 6 0 -0.433967 -0.500704 1.789279 18 1 0 -1.067083 0.278564 2.188651 19 1 0 -0.680387 -1.481153 2.169453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408954 0.000000 3 O 1.411411 2.625933 0.000000 4 C 4.564528 4.831719 4.256011 0.000000 5 C 3.531894 4.110754 3.223982 1.471973 0.000000 6 C 3.108562 3.480808 3.396807 2.526090 1.486373 7 C 3.907469 3.737766 4.483105 2.832608 2.524551 8 C 4.784004 4.473212 5.186981 2.436393 2.871282 9 C 5.076922 4.985647 5.089997 1.346956 2.467883 10 H 5.210803 5.582444 4.637875 1.090498 2.186470 11 H 4.157799 3.813865 5.001290 3.922668 3.497442 12 H 5.602199 5.072981 6.131496 3.392737 3.959339 13 H 6.021644 5.824186 5.992996 2.134201 3.469216 14 C 3.633807 4.581042 2.864181 2.440235 1.344394 15 H 4.412615 5.355758 3.404569 2.700339 2.138273 16 H 3.376635 4.550119 2.584061 3.453477 2.145435 17 C 2.808009 3.438627 3.270139 3.782405 2.487642 18 H 2.891423 3.885621 3.021401 4.222041 2.774833 19 H 3.192314 3.565606 3.983423 4.663241 3.486213 6 7 8 9 10 6 C 0.000000 7 C 1.472398 0.000000 8 C 2.467593 1.347209 0.000000 9 C 2.875420 2.439531 1.457680 0.000000 10 H 3.498025 3.923009 3.440852 2.130491 0.000000 11 H 2.187896 1.090139 2.130008 3.442552 5.013006 12 H 3.469107 2.133624 1.089493 2.183861 4.305712 13 H 3.962482 3.394736 2.184028 1.088535 2.494416 14 C 2.484932 3.778249 4.214558 3.673555 2.635635 15 H 3.486023 4.661811 4.873962 4.042109 2.434604 16 H 2.774047 4.221093 4.918712 4.602091 3.717467 17 C 1.346755 2.443761 3.676897 4.221683 4.659357 18 H 2.144450 3.453628 4.601390 4.921838 4.925175 19 H 2.137375 2.700598 4.042962 4.878206 5.612811 11 12 13 14 15 11 H 0.000000 12 H 2.491782 0.000000 13 H 4.305875 2.458471 0.000000 14 C 4.656733 5.301737 4.571593 0.000000 15 H 5.612205 5.933242 4.762666 1.080967 0.000000 16 H 4.925947 6.002517 5.561624 1.081923 1.800514 17 C 2.640823 4.574901 5.308007 2.941073 4.021982 18 H 3.720342 5.561315 6.004953 2.703370 3.726869 19 H 2.437407 4.763215 5.936593 4.021053 5.101923 16 17 18 19 16 H 0.000000 17 C 2.701447 0.000000 18 H 2.089842 1.080552 0.000000 19 H 3.725256 1.080063 1.801807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5072066 0.7192281 0.6235247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4899774206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000532 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120838271399E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 16 -0.000754964 -0.000452498 -0.000351267 2 8 -0.000140520 -0.000087002 -0.000258277 3 8 -0.000993261 -0.000275015 -0.000032297 4 6 0.000422369 0.000030704 0.000212750 5 6 0.000341878 0.000129825 0.000120942 6 6 0.000171591 0.000145098 0.000053362 7 6 -0.000059693 0.000047677 -0.000100754 8 6 -0.000030760 -0.000043628 -0.000103354 9 6 0.000218766 -0.000050322 0.000106535 10 1 0.000050512 -0.000008085 0.000035028 11 1 -0.000019609 0.000013102 -0.000021627 12 1 -0.000022272 -0.000001784 -0.000017695 13 1 0.000020884 -0.000011455 0.000014577 14 6 0.000434208 0.000206504 0.000121822 15 1 0.000049134 0.000011205 0.000021884 16 1 0.000035302 0.000024034 0.000003515 17 6 0.000233490 0.000267851 0.000162381 18 1 0.000030947 0.000027234 0.000018029 19 1 0.000011998 0.000026557 0.000014443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993261 RMS 0.000228880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009508997 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.84223 # 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 16 0 -2.176376 -0.342418 -0.416070 2 8 0 -1.833523 -1.454002 -1.210680 3 8 0 -2.143472 1.063641 -0.530073 4 6 0 2.140164 1.201766 -0.405771 5 6 0 0.954940 1.086593 0.459645 6 6 0 0.617010 -0.266094 0.975124 7 6 0 1.471173 -1.383468 0.539202 8 6 0 2.534234 -1.198644 -0.267405 9 6 0 2.881142 0.131635 -0.752185 10 1 0 2.384167 2.203313 -0.761481 11 1 0 1.198698 -2.374076 0.903719 12 1 0 3.165623 -2.027291 -0.586253 13 1 0 3.752320 0.217472 -1.399192 14 6 0 0.213330 2.173902 0.733308 15 1 0 0.438889 3.158664 0.348890 16 1 0 -0.686317 2.155993 1.334023 17 6 0 -0.427821 -0.493505 1.793578 18 1 0 -1.058235 0.287698 2.193401 19 1 0 -0.676906 -1.473198 2.173838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408748 0.000000 3 O 1.411057 2.626370 0.000000 4 C 4.584444 4.846769 4.287665 0.000000 5 C 3.551632 4.125546 3.252726 1.472062 0.000000 6 C 3.121579 3.491988 3.413807 2.526159 1.486498 7 C 3.911643 3.740064 4.494147 2.832659 2.524683 8 C 4.790101 4.475743 5.202678 2.436474 2.871425 9 C 5.090794 4.995250 5.115146 1.346934 2.467941 10 H 5.234368 5.600593 4.674604 1.090488 2.186528 11 H 4.154588 3.809407 5.004374 3.922724 3.497549 12 H 5.603990 5.070505 6.143574 3.392779 3.959456 13 H 6.035681 5.833610 6.019281 2.134190 3.469292 14 C 3.655631 4.596780 2.895398 2.440335 1.344290 15 H 4.436480 5.373341 3.439518 2.700611 2.138236 16 H 3.394873 4.563294 2.606029 3.453466 2.145198 17 C 2.821847 3.453132 3.281390 3.782278 2.487592 18 H 2.908028 3.901584 3.032678 4.221489 2.774350 19 H 3.199172 3.576744 3.987167 4.663229 3.486246 6 7 8 9 10 6 C 0.000000 7 C 1.472463 0.000000 8 C 2.467645 1.347172 0.000000 9 C 2.875426 2.439514 1.457738 0.000000 10 H 3.498087 3.923051 3.440922 2.130474 0.000000 11 H 2.187932 1.090147 2.129983 3.442561 5.013055 12 H 3.469169 2.133616 1.089482 2.183901 4.305739 13 H 3.962497 3.394703 2.184047 1.088548 2.494411 14 C 2.484958 3.778191 4.214509 3.673521 2.635866 15 H 3.486096 4.661844 4.874056 4.042261 2.435103 16 H 2.773802 4.220697 4.918344 4.601853 3.717694 17 C 1.346572 2.443700 3.676770 4.221486 4.659231 18 H 2.144139 3.453560 4.601153 4.921334 4.924535 19 H 2.137343 2.700802 4.043077 4.878197 5.612754 11 12 13 14 15 11 H 0.000000 12 H 2.491800 0.000000 13 H 4.305869 2.458464 0.000000 14 C 4.656618 5.301631 4.571610 0.000000 15 H 5.612162 5.933271 4.762902 1.080930 0.000000 16 H 4.925440 6.002063 5.561459 1.081918 1.800535 17 C 2.640825 4.574815 5.307810 2.941141 4.022021 18 H 3.720493 5.561171 6.004423 2.703057 3.726399 19 H 2.437760 4.763418 5.936578 4.021068 5.101920 16 17 18 19 16 H 0.000000 17 C 2.701453 0.000000 18 H 2.089827 1.080537 0.000000 19 H 3.725104 1.080018 1.801819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045457 0.7150029 0.6199355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1542977750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121945092107E-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 16 -0.000692580 -0.000414863 -0.000294535 2 8 -0.000130994 -0.000068105 -0.000237799 3 8 -0.000905117 -0.000261958 -0.000006439 4 6 0.000395293 0.000027337 0.000200485 5 6 0.000312618 0.000118033 0.000101775 6 6 0.000152108 0.000132156 0.000037026 7 6 -0.000060223 0.000044875 -0.000101881 8 6 -0.000022601 -0.000035596 -0.000090175 9 6 0.000213223 -0.000046653 0.000112471 10 1 0.000046757 -0.000009129 0.000033536 11 1 -0.000018662 0.000013924 -0.000021931 12 1 -0.000019855 -0.000000504 -0.000015427 13 1 0.000020516 -0.000010834 0.000016048 14 6 0.000390011 0.000186279 0.000090748 15 1 0.000044060 0.000009506 0.000018034 16 1 0.000031873 0.000021884 0.000000451 17 6 0.000205273 0.000244717 0.000131082 18 1 0.000028497 0.000024427 0.000015450 19 1 0.000009802 0.000024503 0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905117 RMS 0.000208529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010648155 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.10779 # 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 16 0 -2.184074 -0.347422 -0.419116 2 8 0 -1.836410 -1.455606 -1.216048 3 8 0 -2.163441 1.058801 -0.529985 4 6 0 2.151792 1.202873 -0.399709 5 6 0 0.963931 1.090252 0.462561 6 6 0 0.621210 -0.262066 0.976158 7 6 0 1.469487 -1.382318 0.535955 8 6 0 2.533554 -1.200076 -0.269857 9 6 0 2.887963 0.130358 -0.748912 10 1 0 2.401592 2.204558 -0.750947 11 1 0 1.191651 -2.372865 0.896593 12 1 0 3.160380 -2.030846 -0.592132 13 1 0 3.760797 0.214284 -1.393956 14 6 0 0.224844 2.179285 0.735737 15 1 0 0.454733 3.164105 0.354139 16 1 0 -0.676793 2.162855 1.333500 17 6 0 -0.421908 -0.486309 1.797393 18 1 0 -1.049420 0.296851 2.197924 19 1 0 -0.673795 -1.465274 2.177563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408560 0.000000 3 O 1.410738 2.626762 0.000000 4 C 4.604729 4.862066 4.319602 0.000000 5 C 3.571302 4.140173 3.281248 1.472144 0.000000 6 C 3.134277 3.502884 3.430369 2.526210 1.486608 7 C 3.915569 3.742170 4.504825 2.832705 2.524792 8 C 4.796385 4.478522 5.218424 2.436548 2.871542 9 C 5.105154 5.005317 5.140682 1.346914 2.467988 10 H 5.258427 5.619056 4.711805 1.090478 2.186584 11 H 4.150787 3.804441 5.006805 3.922776 3.497630 12 H 5.605982 5.068341 6.155716 3.392818 3.959547 13 H 6.050399 5.843708 6.046177 2.134182 3.469357 14 C 3.677067 4.612014 2.925994 2.440440 1.344198 15 H 4.460051 5.390414 3.474020 2.700875 2.138202 16 H 3.412484 4.575824 2.627095 3.453472 2.144991 17 C 2.835037 3.467157 3.291958 3.782132 2.487543 18 H 2.924283 3.917354 3.043534 4.220939 2.773905 19 H 3.205196 3.587250 3.990089 4.663183 3.486271 6 7 8 9 10 6 C 0.000000 7 C 1.472520 0.000000 8 C 2.467686 1.347139 0.000000 9 C 2.875419 2.439497 1.457791 0.000000 10 H 3.498126 3.923088 3.440987 2.130462 0.000000 11 H 2.187968 1.090154 2.129963 3.442570 5.013097 12 H 3.469221 2.133609 1.089472 2.183940 4.305767 13 H 3.962494 3.394672 2.184065 1.088561 2.494412 14 C 2.484976 3.778103 4.214432 3.673484 2.636115 15 H 3.486154 4.661839 4.874110 4.042394 2.435612 16 H 2.773580 4.220289 4.917965 4.601626 3.717944 17 C 1.346405 2.443652 3.676648 4.221279 4.659073 18 H 2.143853 3.453496 4.600916 4.920828 4.923888 19 H 2.137316 2.701003 4.043177 4.878157 5.612650 11 12 13 14 15 11 H 0.000000 12 H 2.491821 0.000000 13 H 4.305864 2.458461 0.000000 14 C 4.656464 5.301491 4.571629 0.000000 15 H 5.612071 5.933251 4.763123 1.080896 0.000000 16 H 4.924908 6.001589 5.561308 1.081915 1.800556 17 C 2.640854 4.574736 5.307595 2.941223 4.022065 18 H 3.720651 5.561024 6.003883 2.702832 3.726012 19 H 2.438134 4.763609 5.936520 4.021097 5.101921 16 17 18 19 16 H 0.000000 17 C 2.701524 0.000000 18 H 2.089988 1.080525 0.000000 19 H 3.725019 1.079976 1.801830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5023259 0.7108086 0.6163238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8268530599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000534 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122954399246E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 16 -0.000635891 -0.000378938 -0.000246207 2 8 -0.000122789 -0.000051368 -0.000218192 3 8 -0.000822928 -0.000248626 0.000016188 4 6 0.000369546 0.000024362 0.000189560 5 6 0.000285481 0.000106973 0.000084613 6 6 0.000134912 0.000119933 0.000023205 7 6 -0.000059355 0.000042169 -0.000102093 8 6 -0.000015310 -0.000028240 -0.000078611 9 6 0.000206977 -0.000043507 0.000116949 10 1 0.000043134 -0.000010176 0.000032265 11 1 -0.000017531 0.000014786 -0.000022106 12 1 -0.000017631 0.000000667 -0.000013461 13 1 0.000019891 -0.000010317 0.000017321 14 6 0.000348459 0.000167224 0.000062515 15 1 0.000039306 0.000007938 0.000014627 16 1 0.000028674 0.000019781 -0.000002583 17 6 0.000180779 0.000222974 0.000104597 18 1 0.000026264 0.000021757 0.000013127 19 1 0.000008012 0.000022611 0.000008284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822928 RMS 0.000190005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 63 Maximum DWI gradient std dev = 0.012010785 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.37335 # 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 16 0 -2.191831 -0.352462 -0.421881 2 8 0 -1.839374 -1.456996 -1.221470 3 8 0 -2.183335 1.053861 -0.529349 4 6 0 2.163726 1.203969 -0.393420 5 6 0 0.972907 1.093875 0.465219 6 6 0 0.625290 -0.258044 0.976850 7 6 0 1.467665 -1.381142 0.532413 8 6 0 2.533048 -1.201443 -0.272181 9 6 0 2.895219 0.129117 -0.745195 10 1 0 2.419469 2.205765 -0.740000 11 1 0 1.184242 -2.371619 0.888889 12 1 0 3.155361 -2.034294 -0.597780 13 1 0 3.769982 0.211149 -1.387885 14 6 0 0.236089 2.184574 0.737470 15 1 0 0.470297 3.169393 0.358597 16 1 0 -0.667702 2.169645 1.332011 17 6 0 -0.416209 -0.479137 1.800742 18 1 0 -1.040641 0.305990 2.202211 19 1 0 -0.671012 -1.457399 2.180665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408390 0.000000 3 O 1.410449 2.627116 0.000000 4 C 4.625383 4.877623 4.351775 0.000000 5 C 3.590878 4.154610 3.309476 1.472220 0.000000 6 C 3.146670 3.513497 3.446463 2.526243 1.486704 7 C 3.919281 3.744110 4.515127 2.832748 2.524878 8 C 4.802881 4.481577 5.234196 2.436618 2.871635 9 C 5.120012 5.015871 5.166570 1.346898 2.468024 10 H 5.282974 5.637852 4.749428 1.090467 2.186641 11 H 4.146442 3.799001 5.008581 3.922822 3.497686 12 H 5.608205 5.066522 6.167906 3.392853 3.959611 13 H 6.065808 5.854509 6.073650 2.134177 3.469413 14 C 3.698032 4.626664 2.955834 2.440550 1.344115 15 H 4.483251 5.406909 3.507947 2.701134 2.138168 16 H 3.429305 4.587549 2.647033 3.453494 2.144809 17 C 2.847619 3.480714 3.301839 3.781964 2.487495 18 H 2.940180 3.932898 3.053929 4.220383 2.773496 19 H 3.210455 3.597164 3.992208 4.663103 3.486290 6 7 8 9 10 6 C 0.000000 7 C 1.472572 0.000000 8 C 2.467716 1.347110 0.000000 9 C 2.875397 2.439482 1.457841 0.000000 10 H 3.498144 3.923120 3.441050 2.130453 0.000000 11 H 2.188005 1.090160 2.129947 3.442580 5.013134 12 H 3.469263 2.133604 1.089463 2.183977 4.305795 13 H 3.962474 3.394643 2.184083 1.088573 2.494420 14 C 2.484987 3.777983 4.214324 3.673441 2.636384 15 H 3.486199 4.661794 4.874119 4.042509 2.436138 16 H 2.773380 4.219861 4.917567 4.601406 3.718220 17 C 1.346254 2.443615 3.676528 4.221057 4.658878 18 H 2.143588 3.453438 4.600677 4.920313 4.923222 19 H 2.137293 2.701201 4.043262 4.878083 5.612498 11 12 13 14 15 11 H 0.000000 12 H 2.491844 0.000000 13 H 4.305862 2.458463 0.000000 14 C 4.656266 5.301311 4.571645 0.000000 15 H 5.611929 5.933177 4.763332 1.080864 0.000000 16 H 4.924340 6.001084 5.561167 1.081914 1.800576 17 C 2.640910 4.574663 5.307356 2.941325 4.022119 18 H 3.720821 5.560874 6.003322 2.702699 3.725711 19 H 2.438534 4.763790 5.936415 4.021145 5.101933 16 17 18 19 16 H 0.000000 17 C 2.701666 0.000000 18 H 2.090345 1.080517 0.000000 19 H 3.725006 1.079936 1.801840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005565 0.7066453 0.6126944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5079437008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123874825676E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 16 -0.000584353 -0.000344877 -0.000204883 2 8 -0.000115780 -0.000036424 -0.000199591 3 8 -0.000746347 -0.000235067 0.000035971 4 6 0.000345059 0.000021761 0.000179868 5 6 0.000260280 0.000096665 0.000069146 6 6 0.000119731 0.000108375 0.000011538 7 6 -0.000057354 0.000039522 -0.000101667 8 6 -0.000008749 -0.000021467 -0.000068402 9 6 0.000200310 -0.000040832 0.000120339 10 1 0.000039629 -0.000011241 0.000031211 11 1 -0.000016250 0.000015680 -0.000022198 12 1 -0.000015585 0.000001737 -0.000011762 13 1 0.000019046 -0.000009895 0.000018462 14 6 0.000309358 0.000149194 0.000036666 15 1 0.000034836 0.000006496 0.000011585 16 1 0.000025764 0.000017731 -0.000005586 17 6 0.000159597 0.000202555 0.000082278 18 1 0.000024235 0.000019228 0.000011049 19 1 0.000006575 0.000020858 0.000005979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746347 RMS 0.000173135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013631017 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.63890 # 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 16 0 -2.199652 -0.357520 -0.424372 2 8 0 -1.842432 -1.458158 -1.226937 3 8 0 -2.203105 1.048840 -0.528135 4 6 0 2.175964 1.205054 -0.386879 5 6 0 0.981845 1.097448 0.467603 6 6 0 0.629255 -0.254043 0.977200 7 6 0 1.465729 -1.379943 0.528573 8 6 0 2.532736 -1.202742 -0.274379 9 6 0 2.902918 0.127918 -0.741014 10 1 0 2.437796 2.206938 -0.728590 11 1 0 1.176504 -2.370341 0.880600 12 1 0 3.150594 -2.037625 -0.603210 13 1 0 3.779889 0.208080 -1.380945 14 6 0 0.246995 2.189735 0.738432 15 1 0 0.485502 3.174502 0.362197 16 1 0 -0.659160 2.176302 1.329404 17 6 0 -0.410702 -0.472014 1.803642 18 1 0 -1.031900 0.315081 2.206257 19 1 0 -0.668512 -1.449594 2.183181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408233 0.000000 3 O 1.410187 2.627442 0.000000 4 C 4.646403 4.893455 4.384131 0.000000 5 C 3.610329 4.168828 3.337328 1.472291 0.000000 6 C 3.158770 3.523826 3.462052 2.526259 1.486787 7 C 3.922814 3.745913 4.525037 2.832789 2.524941 8 C 4.809615 4.484941 5.249971 2.436683 2.871702 9 C 5.135381 5.026939 5.192773 1.346883 2.468049 10 H 5.308006 5.656999 4.787414 1.090456 2.186697 11 H 4.141597 3.793121 5.009699 3.922865 3.497715 12 H 5.610693 5.065089 6.180129 3.392885 3.959646 13 H 6.081928 5.866052 6.101670 2.134173 3.469460 14 C 3.718428 4.640636 2.984765 2.440665 1.344040 15 H 4.505987 5.422745 3.541149 2.701389 2.138135 16 H 3.445156 4.598294 2.665593 3.453532 2.144650 17 C 2.859633 3.493815 3.311026 3.781770 2.487447 18 H 2.955715 3.948185 3.063825 4.219811 2.773118 19 H 3.215019 3.606531 3.993543 4.662984 3.486303 6 7 8 9 10 6 C 0.000000 7 C 1.472619 0.000000 8 C 2.467735 1.347084 0.000000 9 C 2.875360 2.439469 1.457889 0.000000 10 H 3.498138 3.923148 3.441110 2.130450 0.000000 11 H 2.188042 1.090165 2.129936 3.442591 5.013166 12 H 3.469296 2.133600 1.089454 2.184013 4.305824 13 H 3.962435 3.394615 2.184101 1.088584 2.494436 14 C 2.484992 3.777825 4.214179 3.673388 2.636676 15 H 3.486232 4.661705 4.874080 4.042604 2.436689 16 H 2.773200 4.219404 4.917139 4.601186 3.718524 17 C 1.346116 2.443590 3.676406 4.220814 4.658640 18 H 2.143344 3.453388 4.600432 4.919780 4.922525 19 H 2.137273 2.701401 4.043332 4.877969 5.612290 11 12 13 14 15 11 H 0.000000 12 H 2.491871 0.000000 13 H 4.305862 2.458470 0.000000 14 C 4.656017 5.301082 4.571658 0.000000 15 H 5.611729 5.933043 4.763526 1.080834 0.000000 16 H 4.923723 6.000534 5.561029 1.081918 1.800595 17 C 2.640999 4.574594 5.307087 2.941453 4.022191 18 H 3.721009 5.560719 6.002731 2.702668 3.725500 19 H 2.438971 4.763962 5.936257 4.021216 5.101960 16 17 18 19 16 H 0.000000 17 C 2.701890 0.000000 18 H 2.090921 1.080511 0.000000 19 H 3.725070 1.079898 1.801850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4992504 0.7025133 0.6090525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1979393435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000533 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124714324526E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 16 -0.000537478 -0.000312797 -0.000169393 2 8 -0.000109863 -0.000022978 -0.000182091 3 8 -0.000675138 -0.000221341 0.000053259 4 6 0.000321767 0.000019539 0.000171359 5 6 0.000236877 0.000087174 0.000055105 6 6 0.000106314 0.000097439 0.000001674 7 6 -0.000054436 0.000036899 -0.000100844 8 6 -0.000002806 -0.000015198 -0.000059331 9 6 0.000193454 -0.000038604 0.000122935 10 1 0.000036222 -0.000012334 0.000030359 11 1 -0.000014852 0.000016612 -0.000022244 12 1 -0.000013685 0.000002718 -0.000010285 13 1 0.000018008 -0.000009568 0.000019536 14 6 0.000272601 0.000132057 0.000012848 15 1 0.000030625 0.000005175 0.000008842 16 1 0.000023195 0.000015735 -0.000008579 17 6 0.000141355 0.000183403 0.000063549 18 1 0.000022404 0.000016848 0.000009207 19 1 0.000005437 0.000019222 0.000004095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675138 RMS 0.000157789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015559394 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.90446 # 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 16 0 -2.207543 -0.362575 -0.426589 2 8 0 -1.845605 -1.459079 -1.232439 3 8 0 -2.222692 1.043763 -0.526307 4 6 0 2.188504 1.206127 -0.380059 5 6 0 0.990715 1.100952 0.469691 6 6 0 0.633108 -0.250084 0.977205 7 6 0 1.463702 -1.378729 0.524430 8 6 0 2.532638 -1.203968 -0.276449 9 6 0 2.911075 0.126768 -0.736342 10 1 0 2.456568 2.208080 -0.716663 11 1 0 1.168472 -2.369035 0.871711 12 1 0 3.146111 -2.040826 -0.608427 13 1 0 3.790540 0.205092 -1.373085 14 6 0 0.257483 2.194733 0.738536 15 1 0 0.500256 3.179399 0.364858 16 1 0 -0.651295 2.182761 1.325511 17 6 0 -0.405364 -0.464969 1.806112 18 1 0 -1.023194 0.324085 2.210063 19 1 0 -0.666249 -1.441888 2.185151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408089 0.000000 3 O 1.409950 2.627743 0.000000 4 C 4.667785 4.909574 4.416605 0.000000 5 C 3.629612 4.182789 3.364709 1.472357 0.000000 6 C 3.170582 3.533867 3.477094 2.526257 1.486860 7 C 3.926200 3.747607 4.534536 2.832829 2.524982 8 C 4.816617 4.488654 5.265728 2.436744 2.871743 9 C 5.151276 5.038554 5.219249 1.346871 2.468063 10 H 5.333511 5.676511 4.825696 1.090445 2.186754 11 H 4.136295 3.786836 5.010153 3.922904 3.497718 12 H 5.613484 5.064095 6.192373 3.392914 3.959652 13 H 6.098778 5.878383 6.130201 2.134172 3.469497 14 C 3.738140 4.653822 3.012611 2.440787 1.343973 15 H 4.528149 5.437821 3.573452 2.701645 2.138102 16 H 3.459841 4.607872 2.682505 3.453584 2.144513 17 C 2.871113 3.506471 3.319508 3.781542 2.487401 18 H 2.970878 3.963187 3.073183 4.219211 2.772769 19 H 3.218958 3.615397 3.994118 4.662821 3.486311 6 7 8 9 10 6 C 0.000000 7 C 1.472662 0.000000 8 C 2.467743 1.347061 0.000000 9 C 2.875307 2.439458 1.457935 0.000000 10 H 3.498108 3.923174 3.441169 2.130451 0.000000 11 H 2.188081 1.090170 2.129930 3.442605 5.013193 12 H 3.469318 2.133598 1.089445 2.184048 4.305854 13 H 3.962376 3.394588 2.184120 1.088593 2.494461 14 C 2.484992 3.777623 4.213988 3.673322 2.636998 15 H 3.486254 4.661569 4.873988 4.042678 2.437274 16 H 2.773038 4.218905 4.916670 4.600959 3.718861 17 C 1.345989 2.443578 3.676280 4.220544 4.658351 18 H 2.143116 3.453345 4.600178 4.919219 4.921779 19 H 2.137255 2.701606 4.043384 4.877811 5.612020 11 12 13 14 15 11 H 0.000000 12 H 2.491905 0.000000 13 H 4.305866 2.458482 0.000000 14 C 4.655707 5.300796 4.571664 0.000000 15 H 5.611464 5.932839 4.763708 1.080806 0.000000 16 H 4.923041 5.999925 5.560890 1.081925 1.800614 17 C 2.641124 4.574528 5.306778 2.941614 4.022285 18 H 3.721221 5.560558 6.002096 2.702749 3.725386 19 H 2.439452 4.764126 5.936038 4.021316 5.102008 16 17 18 19 16 H 0.000000 17 C 2.702208 0.000000 18 H 2.091750 1.080507 0.000000 19 H 3.725222 1.079862 1.801857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984245 0.6984137 0.6054044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8973159406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000532 0.000274 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125480371309E-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 16 -0.000494876 -0.000282771 -0.000138765 2 8 -0.000104925 -0.000010821 -0.000165754 3 8 -0.000609131 -0.000207508 0.000068368 4 6 0.000299582 0.000017698 0.000163955 5 6 0.000215127 0.000078592 0.000042282 6 6 0.000094460 0.000087110 -0.000006673 7 6 -0.000050774 0.000034289 -0.000099826 8 6 0.000002614 -0.000009373 -0.000051199 9 6 0.000186641 -0.000036807 0.000125011 10 1 0.000032900 -0.000013461 0.000029706 11 1 -0.000013362 0.000017584 -0.000022285 12 1 -0.000011912 0.000003606 -0.000009004 13 1 0.000016790 -0.000009326 0.000020600 14 6 0.000238134 0.000115654 -0.000009235 15 1 0.000026663 0.000003973 0.000006351 16 1 0.000021042 0.000013785 -0.000011581 17 6 0.000125716 0.000165477 0.000047897 18 1 0.000020758 0.000014618 0.000007581 19 1 0.000004553 0.000017682 0.000002570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609131 RMS 0.000143873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017857003 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 7.17000 # 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 16 0 -2.215505 -0.367601 -0.428531 2 8 0 -1.848915 -1.459738 -1.237966 3 8 0 -2.242031 1.038658 -0.523828 4 6 0 2.201337 1.207188 -0.372933 5 6 0 0.999483 1.104368 0.471457 6 6 0 0.636849 -0.246189 0.976858 7 6 0 1.461606 -1.377508 0.519977 8 6 0 2.532782 -1.205116 -0.278385 9 6 0 2.919701 0.125675 -0.731149 10 1 0 2.475768 2.209194 -0.704165 11 1 0 1.160181 -2.367710 0.862201 12 1 0 3.141955 -2.043878 -0.613432 13 1 0 3.801962 0.202204 -1.364248 14 6 0 0.267464 2.199524 0.737685 15 1 0 0.514452 3.184047 0.366481 16 1 0 -0.644239 2.188949 1.320156 17 6 0 -0.400174 -0.458036 1.808167 18 1 0 -1.014522 0.332956 2.213630 19 1 0 -0.664170 -1.434311 2.186610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407955 0.000000 3 O 1.409734 2.628026 0.000000 4 C 4.689515 4.925984 4.449123 0.000000 5 C 3.648674 4.196444 3.391508 1.472420 0.000000 6 C 3.182103 3.543610 3.491538 2.526236 1.486923 7 C 3.929469 3.749224 4.543602 2.832868 2.524999 8 C 4.823920 4.492760 5.281439 2.436802 2.871756 9 C 5.167711 5.050753 5.245950 1.346861 2.468063 10 H 5.359467 5.696393 4.864186 1.090432 2.186812 11 H 4.130579 3.780182 5.009937 3.922941 3.497690 12 H 5.616624 5.063600 6.204624 3.392938 3.959624 13 H 6.116383 5.891554 6.159205 2.134173 3.469524 14 C 3.757036 4.666096 3.039175 2.440916 1.343911 15 H 4.549606 5.452018 3.604655 2.701905 2.138070 16 H 3.473144 4.616075 2.697477 3.453652 2.144395 17 C 2.882087 3.518691 3.327270 3.781274 2.487356 18 H 2.985658 3.977873 3.081958 4.218571 2.772446 19 H 3.222339 3.623808 3.993957 4.662608 3.486314 6 7 8 9 10 6 C 0.000000 7 C 1.472701 0.000000 8 C 2.467739 1.347040 0.000000 9 C 2.875236 2.439450 1.457980 0.000000 10 H 3.498052 3.923197 3.441228 2.130459 0.000000 11 H 2.188121 1.090173 2.129929 3.442623 5.013215 12 H 3.469332 2.133597 1.089436 2.184082 4.305886 13 H 3.962294 3.394563 2.184139 1.088603 2.494496 14 C 2.484987 3.777371 4.213744 3.673239 2.637354 15 H 3.486268 4.661379 4.873834 4.042728 2.437905 16 H 2.772894 4.218351 4.916144 4.600719 3.719238 17 C 1.345872 2.443582 3.676147 4.220239 4.658001 18 H 2.142904 3.453311 4.599909 4.918617 4.920967 19 H 2.137237 2.701818 4.043419 4.877603 5.611677 11 12 13 14 15 11 H 0.000000 12 H 2.491945 0.000000 13 H 4.305873 2.458499 0.000000 14 C 4.655328 5.300441 4.571661 0.000000 15 H 5.611125 5.932554 4.763878 1.080779 0.000000 16 H 4.922276 5.999238 5.560745 1.081936 1.800634 17 C 2.641291 4.574463 5.306419 2.941818 4.022409 18 H 3.721463 5.560388 6.001401 2.702956 3.725378 19 H 2.439989 4.764283 5.935748 4.021453 5.102084 16 17 18 19 16 H 0.000000 17 C 2.702638 0.000000 18 H 2.092872 1.080505 0.000000 19 H 3.725474 1.079827 1.801863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980995 0.6943493 0.6017574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6066930914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000529 0.000268 0.000081 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126180119789E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 16 -0.000456194 -0.000254867 -0.000112239 2 8 -0.000100896 0.000000257 -0.000150586 3 8 -0.000548188 -0.000193666 0.000081595 4 6 0.000278446 0.000016267 0.000157658 5 6 0.000194927 0.000071056 0.000030498 6 6 0.000083974 0.000077377 -0.000013748 7 6 -0.000046490 0.000031668 -0.000098802 8 6 0.000007578 -0.000003936 -0.000043825 9 6 0.000180032 -0.000035433 0.000126756 10 1 0.000029646 -0.000014621 0.000029238 11 1 -0.000011793 0.000018596 -0.000022340 12 1 -0.000010241 0.000004400 -0.000007886 13 1 0.000015387 -0.000009180 0.000021701 14 6 0.000205950 0.000099817 -0.000029824 15 1 0.000022944 0.000002888 0.000004073 16 1 0.000019378 0.000011866 -0.000014626 17 6 0.000112371 0.000148744 0.000034853 18 1 0.000019287 0.000012541 0.000006151 19 1 0.000003883 0.000016223 0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548188 RMS 0.000131321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020603758 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 7.43553 # 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 16 0 -2.223535 -0.372572 -0.430190 2 8 0 -1.852384 -1.460113 -1.243506 3 8 0 -2.261043 1.033561 -0.520659 4 6 0 2.214447 1.208236 -0.365477 5 6 0 1.008107 1.107672 0.472871 6 6 0 0.640477 -0.242387 0.976152 7 6 0 1.459468 -1.376290 0.515206 8 6 0 2.533197 -1.206178 -0.280179 9 6 0 2.928810 0.124652 -0.725398 10 1 0 2.495369 2.210284 -0.691047 11 1 0 1.151673 -2.366379 0.852052 12 1 0 3.138174 -2.046763 -0.618218 13 1 0 3.814177 0.199441 -1.354368 14 6 0 0.276836 2.204059 0.735772 15 1 0 0.527968 3.188405 0.366956 16 1 0 -0.638132 2.194787 1.313154 17 6 0 -0.395111 -0.451256 1.809822 18 1 0 -1.005881 0.341643 2.216959 19 1 0 -0.662226 -1.426906 2.187595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407829 0.000000 3 O 1.409539 2.628293 0.000000 4 C 4.711563 4.942685 4.481585 0.000000 5 C 3.667445 4.209736 3.417593 1.472479 0.000000 6 C 3.193323 3.553040 3.505325 2.526194 1.486977 7 C 3.932650 3.750794 4.552208 2.832908 2.524992 8 C 4.831553 4.497311 5.297075 2.436857 2.871739 9 C 5.184693 5.063569 5.272818 1.346852 2.468050 10 H 5.385837 5.716641 4.902771 1.090419 2.186871 11 H 4.124493 3.773200 5.009047 3.922975 3.497630 12 H 5.620160 5.063676 6.216869 3.392958 3.959560 13 H 6.134760 5.905618 6.188629 2.134177 3.469541 14 C 3.774964 4.677316 3.064232 2.441055 1.343853 15 H 4.570204 5.465197 3.634528 2.702173 2.138037 16 H 3.484836 4.622685 2.710195 3.453736 2.144295 17 C 2.892573 3.530474 3.334295 3.780957 2.487311 18 H 3.000031 3.992207 3.090103 4.217875 2.772146 19 H 3.225229 3.631808 3.993088 4.662337 3.486312 6 7 8 9 10 6 C 0.000000 7 C 1.472737 0.000000 8 C 2.467722 1.347022 0.000000 9 C 2.875145 2.439444 1.458025 0.000000 10 H 3.497967 3.923219 3.441287 2.130472 0.000000 11 H 2.188164 1.090174 2.129935 3.442644 5.013234 12 H 3.469335 2.133597 1.089427 2.184116 4.305921 13 H 3.962185 3.394538 2.184160 1.088611 2.494543 14 C 2.484978 3.777058 4.213436 3.673134 2.637752 15 H 3.486274 4.661127 4.873611 4.042754 2.438597 16 H 2.772765 4.217729 4.915547 4.600459 3.719662 17 C 1.345762 2.443601 3.676004 4.219889 4.657576 18 H 2.142705 3.453289 4.599622 4.917961 4.920068 19 H 2.137221 2.702042 4.043433 4.877335 5.611250 11 12 13 14 15 11 H 0.000000 12 H 2.491995 0.000000 13 H 4.305886 2.458522 0.000000 14 C 4.654864 5.300003 4.571648 0.000000 15 H 5.610699 5.932177 4.764036 1.080753 0.000000 16 H 4.921407 5.998452 5.560588 1.081953 1.800654 17 C 2.641507 4.574399 5.305998 2.942074 4.022570 18 H 3.721745 5.560207 6.000630 2.703308 3.725487 19 H 2.440596 4.764435 5.935376 4.021633 5.102193 16 17 18 19 16 H 0.000000 17 C 2.703198 0.000000 18 H 2.094337 1.080504 0.000000 19 H 3.725840 1.079794 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982992 0.6903246 0.5981213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3268646813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000525 0.000260 0.000056 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126820514412E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 16 -0.000421174 -0.000229101 -0.000089177 2 8 -0.000097691 0.000010392 -0.000136605 3 8 -0.000492172 -0.000179918 0.000093227 4 6 0.000258286 0.000015261 0.000152441 5 6 0.000176152 0.000064737 0.000019616 6 6 0.000074682 0.000068261 -0.000019768 7 6 -0.000041643 0.000029033 -0.000097901 8 6 0.000012114 0.000001127 -0.000037064 9 6 0.000173775 -0.000034447 0.000128336 10 1 0.000026441 -0.000015804 0.000028944 11 1 -0.000010162 0.000019643 -0.000022431 12 1 -0.000008659 0.000005090 -0.000006914 13 1 0.000013794 -0.000009121 0.000022884 14 6 0.000176094 0.000084349 -0.000049116 15 1 0.000019470 0.000001915 0.000001977 16 1 0.000018286 0.000009957 -0.000017744 17 6 0.000101047 0.000133174 0.000024005 18 1 0.000017975 0.000010624 0.000004897 19 1 0.000003386 0.000014829 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492172 RMS 0.000120088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023893084 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 7.70106 # 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 16 0 -2.231625 -0.377454 -0.431558 2 8 0 -1.856031 -1.460180 -1.249046 3 8 0 -2.279638 1.028510 -0.516764 4 6 0 2.227805 1.209269 -0.357671 5 6 0 1.016537 1.110835 0.473896 6 6 0 0.643987 -0.238708 0.975077 7 6 0 1.457317 -1.375088 0.510112 8 6 0 2.533918 -1.207147 -0.281818 9 6 0 2.938407 0.123711 -0.719055 10 1 0 2.515321 2.211354 -0.677269 11 1 0 1.142998 -2.365054 0.841247 12 1 0 3.134829 -2.049458 -0.622772 13 1 0 3.827205 0.196830 -1.343379 14 6 0 0.285494 2.208286 0.732687 15 1 0 0.540667 3.192422 0.366167 16 1 0 -0.633115 2.200185 1.304320 17 6 0 -0.390158 -0.444677 1.811089 18 1 0 -0.997275 0.350084 2.220051 19 1 0 -0.660362 -1.419719 2.188140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407712 0.000000 3 O 1.409362 2.628547 0.000000 4 C 4.733885 4.959660 4.513871 0.000000 5 C 3.685838 4.222593 3.442812 1.472536 0.000000 6 C 3.204219 3.562136 3.518383 2.526130 1.487024 7 C 3.935773 3.752354 4.560328 2.832949 2.524958 8 C 4.839547 4.502356 5.312597 2.436909 2.871688 9 C 5.202216 5.077031 5.299772 1.346845 2.468022 10 H 5.412559 5.737230 4.941307 1.090405 2.186933 11 H 4.118090 3.765939 5.007485 3.923008 3.497533 12 H 5.624143 5.064401 6.229091 3.392973 3.959456 13 H 6.153913 5.920622 6.218402 2.134182 3.469546 14 C 3.791755 4.687328 3.087540 2.441206 1.343799 15 H 4.589770 5.477206 3.662814 2.702456 2.138004 16 H 3.494672 4.627470 2.720333 3.453838 2.144211 17 C 2.902583 3.541816 3.340556 3.780580 2.487267 18 H 3.013961 4.006140 3.097559 4.217107 2.771865 19 H 3.227693 3.639438 3.991539 4.661999 3.486306 6 7 8 9 10 6 C 0.000000 7 C 1.472772 0.000000 8 C 2.467690 1.347006 0.000000 9 C 2.875029 2.439442 1.458072 0.000000 10 H 3.497848 3.923240 3.441348 2.130493 0.000000 11 H 2.188211 1.090174 2.129948 3.442672 5.013249 12 H 3.469326 2.133599 1.089417 2.184151 4.305958 13 H 3.962046 3.394514 2.184183 1.088618 2.494604 14 C 2.484965 3.776675 4.213053 3.673004 2.638203 15 H 3.486273 4.660806 4.873309 4.042753 2.439366 16 H 2.772651 4.217020 4.914860 4.600170 3.720144 17 C 1.345659 2.443639 3.675845 4.219484 4.657063 18 H 2.142517 3.453278 4.599309 4.917233 4.919056 19 H 2.137203 2.702283 4.043427 4.876997 5.610724 11 12 13 14 15 11 H 0.000000 12 H 2.492056 0.000000 13 H 4.305904 2.458550 0.000000 14 C 4.654302 5.299468 4.571622 0.000000 15 H 5.610173 5.931692 4.764184 1.080729 0.000000 16 H 4.920409 5.997546 5.560414 1.081976 1.800675 17 C 2.641781 4.574334 5.305502 2.942392 4.022776 18 H 3.722075 5.560011 5.999761 2.703824 3.725727 19 H 2.441287 4.764585 5.934907 4.021866 5.102343 16 17 18 19 16 H 0.000000 17 C 2.703912 0.000000 18 H 2.096199 1.080503 0.000000 19 H 3.726337 1.079761 1.801869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990489 0.6863471 0.5945079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0588168306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127408360303E-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 16 -0.000389614 -0.000205506 -0.000069027 2 8 -0.000095226 0.000019671 -0.000123834 3 8 -0.000440929 -0.000166316 0.000103522 4 6 0.000239025 0.000014682 0.000148292 5 6 0.000158671 0.000059803 0.000009553 6 6 0.000066493 0.000059763 -0.000024925 7 6 -0.000036339 0.000026411 -0.000097226 8 6 0.000016282 0.000005841 -0.000030771 9 6 0.000167952 -0.000033811 0.000129850 10 1 0.000023294 -0.000016980 0.000028817 11 1 -0.000008481 0.000020703 -0.000022564 12 1 -0.000007153 0.000005668 -0.000006065 13 1 0.000012001 -0.000009141 0.000024175 14 6 0.000148649 0.000069034 -0.000067284 15 1 0.000016247 0.000001041 0.000000031 16 1 0.000017836 0.000008034 -0.000020971 17 6 0.000091458 0.000118745 0.000014980 18 1 0.000016800 0.000008871 0.000003790 19 1 0.000003035 0.000013486 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440929 RMS 0.000110139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027817588 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 7.96657 # 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 16 0 -2.239759 -0.382213 -0.432623 2 8 0 -1.859877 -1.459913 -1.254569 3 8 0 -2.297711 1.023552 -0.512110 4 6 0 2.241367 1.210286 -0.349502 5 6 0 1.024713 1.113828 0.474497 6 6 0 0.647374 -0.235190 0.973624 7 6 0 1.455185 -1.373917 0.504697 8 6 0 2.534978 -1.208015 -0.283285 9 6 0 2.948491 0.122867 -0.712089 10 1 0 2.535551 2.212407 -0.662804 11 1 0 1.134218 -2.363752 0.829781 12 1 0 3.131984 -2.051936 -0.627073 13 1 0 3.841049 0.194404 -1.331220 14 6 0 0.293324 2.212144 0.728322 15 1 0 0.552406 3.196046 0.363994 16 1 0 -0.629325 2.205051 1.293485 17 6 0 -0.385302 -0.438354 1.811979 18 1 0 -0.988717 0.358212 2.222902 19 1 0 -0.658529 -1.412808 2.188280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407601 0.000000 3 O 1.409202 2.628791 0.000000 4 C 4.756411 4.976877 4.545826 0.000000 5 C 3.703752 4.234934 3.466994 1.472591 0.000000 6 C 3.214760 3.570867 3.530631 2.526040 1.487065 7 C 3.938865 3.753937 4.567930 2.832992 2.524894 8 C 4.847923 4.507948 5.327957 2.436960 2.871599 9 C 5.220262 5.091156 5.326711 1.346838 2.467976 10 H 5.439542 5.758116 4.979609 1.090389 2.186998 11 H 4.111432 3.758462 5.005260 3.923039 3.497396 12 H 5.628623 5.065857 6.241268 3.392983 3.959306 13 H 6.173830 5.936597 6.248423 2.134191 3.469539 14 C 3.807228 4.695969 3.108839 2.441372 1.343747 15 H 4.608115 5.487878 3.689235 2.702759 2.137971 16 H 3.502411 4.630205 2.727568 3.453959 2.144144 17 C 2.912112 3.552698 3.346022 3.780132 2.487221 18 H 3.027399 4.019614 3.104260 4.216246 2.771602 19 H 3.229790 3.646733 3.989344 4.661583 3.486294 6 7 8 9 10 6 C 0.000000 7 C 1.472804 0.000000 8 C 2.467642 1.346993 0.000000 9 C 2.874886 2.439444 1.458119 0.000000 10 H 3.497690 3.923259 3.441412 2.130522 0.000000 11 H 2.188261 1.090171 2.129970 3.442705 5.013260 12 H 3.469306 2.133604 1.089408 2.184185 4.305999 13 H 3.961870 3.394490 2.184209 1.088624 2.494682 14 C 2.484948 3.776210 4.212582 3.672843 2.638715 15 H 3.486266 4.660405 4.872916 4.042723 2.440231 16 H 2.772552 4.216204 4.914064 4.599845 3.720693 17 C 1.345561 2.443698 3.675668 4.219011 4.656443 18 H 2.142338 3.453282 4.598963 4.916417 4.917906 19 H 2.137184 2.702546 4.043397 4.876579 5.610081 11 12 13 14 15 11 H 0.000000 12 H 2.492132 0.000000 13 H 4.305928 2.458584 0.000000 14 C 4.653624 5.298817 4.571580 0.000000 15 H 5.609529 5.931083 4.764324 1.080705 0.000000 16 H 4.919254 5.996492 5.560217 1.082007 1.800698 17 C 2.642122 4.574267 5.304915 2.942785 4.023036 18 H 3.722462 5.559797 5.998771 2.704525 3.726111 19 H 2.442080 4.764733 5.934325 4.022160 5.102540 16 17 18 19 16 H 0.000000 17 C 2.704805 0.000000 18 H 2.098521 1.080502 0.000000 19 H 3.726984 1.079730 1.801870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003731 0.6824272 0.5909322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8037262684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127950351589E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 16 -0.000361344 -0.000184060 -0.000051365 2 8 -0.000093438 0.000028187 -0.000112262 3 8 -0.000394267 -0.000152976 0.000112741 4 6 0.000220608 0.000014531 0.000145179 5 6 0.000142358 0.000056445 0.000000244 6 6 0.000059260 0.000051924 -0.000029367 7 6 -0.000030596 0.000023801 -0.000096846 8 6 0.000020078 0.000010192 -0.000024837 9 6 0.000162647 -0.000033446 0.000131392 10 1 0.000020198 -0.000018113 0.000028828 11 1 -0.000006767 0.000021743 -0.000022736 12 1 -0.000005715 0.000006117 -0.000005318 13 1 0.000010007 -0.000009223 0.000025593 14 6 0.000123715 0.000053654 -0.000084474 15 1 0.000013275 0.000000255 -0.000001793 16 1 0.000018087 0.000006067 -0.000024322 17 6 0.000083361 0.000105424 0.000007431 18 1 0.000015743 0.000007294 0.000002817 19 1 0.000002791 0.000012184 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394267 RMS 0.000101452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032470757 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 8.23206 # 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 16 0 -2.247913 -0.386809 -0.433374 2 8 0 -1.863933 -1.459288 -1.260052 3 8 0 -2.315141 1.018737 -0.506674 4 6 0 2.255071 1.211287 -0.340971 5 6 0 1.032574 1.116619 0.474638 6 6 0 0.650627 -0.231870 0.971788 7 6 0 1.453111 -1.372793 0.498968 8 6 0 2.536411 -1.208771 -0.284561 9 6 0 2.959041 0.122135 -0.704478 10 1 0 2.555958 2.213447 -0.647648 11 1 0 1.125407 -2.362492 0.817665 12 1 0 3.129708 -2.054170 -0.631094 13 1 0 3.855688 0.192195 -1.317851 14 6 0 0.300217 2.215572 0.722584 15 1 0 0.563038 3.199224 0.360330 16 1 0 -0.626879 2.209285 1.280506 17 6 0 -0.380536 -0.432345 1.812497 18 1 0 -0.980230 0.365954 2.225499 19 1 0 -0.656682 -1.406233 2.188045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407497 0.000000 3 O 1.409060 2.629025 0.000000 4 C 4.779049 4.994284 4.577266 0.000000 5 C 3.721072 4.246670 3.489950 1.472644 0.000000 6 C 3.224906 3.579201 3.541983 2.525921 1.487099 7 C 3.941955 3.755585 4.574981 2.833038 2.524800 8 C 4.856698 4.514130 5.343096 2.437009 2.871470 9 C 5.238787 5.105942 5.353505 1.346834 2.467911 10 H 5.466664 5.779227 5.017450 1.090371 2.187066 11 H 4.104597 3.750846 5.002395 3.923069 3.497213 12 H 5.633648 5.068129 6.253368 3.392988 3.959105 13 H 6.194473 5.953555 6.278560 2.134202 3.469517 14 C 3.821203 4.703083 3.127873 2.441555 1.343697 15 H 4.625045 5.497050 3.713507 2.703089 2.137937 16 H 3.507825 4.630677 2.731601 3.454102 2.144091 17 C 2.921148 3.563094 3.350655 3.779600 2.487174 18 H 3.040276 4.032556 3.110126 4.215273 2.771352 19 H 3.231576 3.653716 3.986536 4.661076 3.486277 6 7 8 9 10 6 C 0.000000 7 C 1.472835 0.000000 8 C 2.467575 1.346981 0.000000 9 C 2.874710 2.439450 1.458169 0.000000 10 H 3.497489 3.923279 3.441480 2.130560 0.000000 11 H 2.188315 1.090166 2.130001 3.442747 5.013266 12 H 3.469272 2.133610 1.089397 2.184220 4.306044 13 H 3.961653 3.394466 2.184236 1.088628 2.494780 14 C 2.484927 3.775650 4.212009 3.672646 2.639301 15 H 3.486252 4.659913 4.872422 4.042662 2.441210 16 H 2.772466 4.215263 4.913139 4.599475 3.721323 17 C 1.345467 2.443781 3.675468 4.218458 4.655698 18 H 2.142167 3.453303 4.598578 4.915492 4.916587 19 H 2.137163 2.702837 4.043341 4.876069 5.609304 11 12 13 14 15 11 H 0.000000 12 H 2.492225 0.000000 13 H 4.305960 2.458625 0.000000 14 C 4.652811 5.298033 4.571521 0.000000 15 H 5.608752 5.930334 4.764458 1.080682 0.000000 16 H 4.917914 5.995265 5.559993 1.082046 1.800724 17 C 2.642542 4.574196 5.304218 2.943263 4.023358 18 H 3.722919 5.559560 5.997635 2.705436 3.726654 19 H 2.442993 4.764884 5.933613 4.022524 5.102792 16 17 18 19 16 H 0.000000 17 C 2.705902 0.000000 18 H 2.101365 1.080502 0.000000 19 H 3.727798 1.079699 1.801869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022923 0.6785785 0.5874118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5629177844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128453055204E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 16 -0.000336222 -0.000164709 -0.000035814 2 8 -0.000092256 0.000036003 -0.000101884 3 8 -0.000351960 -0.000140010 0.000121122 4 6 0.000202994 0.000014776 0.000143037 5 6 0.000127052 0.000054770 -0.000008377 6 6 0.000052898 0.000044783 -0.000033249 7 6 -0.000024467 0.000021231 -0.000096795 8 6 0.000023531 0.000014135 -0.000019141 9 6 0.000157894 -0.000033221 0.000133005 10 1 0.000017180 -0.000019148 0.000028947 11 1 -0.000005043 0.000022703 -0.000022930 12 1 -0.000004343 0.000006427 -0.000004654 13 1 0.000007816 -0.000009339 0.000027136 14 6 0.000101381 0.000038033 -0.000100792 15 1 0.000010579 -0.000000463 -0.000003509 16 1 0.000019059 0.000004034 -0.000027787 17 6 0.000076495 0.000093174 0.000001051 18 1 0.000014777 0.000005903 0.000001954 19 1 0.000002636 0.000010918 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351960 RMS 0.000094002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037897400 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 8.49754 # 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 16 0 -2.256057 -0.391201 -0.433803 2 8 0 -1.868209 -1.458287 -1.265471 3 8 0 -2.331801 1.014116 -0.500446 4 6 0 2.268837 1.212269 -0.332092 5 6 0 1.040053 1.119177 0.474291 6 6 0 0.653736 -0.228788 0.969568 7 6 0 1.451135 -1.371732 0.492947 8 6 0 2.538246 -1.209405 -0.285624 9 6 0 2.970022 0.121533 -0.696216 10 1 0 2.576411 2.214478 -0.631825 11 1 0 1.116656 -2.361294 0.804935 12 1 0 3.128071 -2.056131 -0.634800 13 1 0 3.871077 0.190238 -1.303257 14 6 0 0.306080 2.218511 0.715404 15 1 0 0.572432 3.201902 0.355093 16 1 0 -0.625865 2.212793 1.265289 17 6 0 -0.375864 -0.426711 1.812650 18 1 0 -0.971850 0.373235 2.227824 19 1 0 -0.654782 -1.400058 2.187464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407399 0.000000 3 O 1.408934 2.629251 0.000000 4 C 4.801680 5.011808 4.607979 0.000000 5 C 3.737676 4.257709 3.511488 1.472695 0.000000 6 C 3.234614 3.587099 3.552349 2.525770 1.487127 7 C 3.945071 3.757336 4.581452 2.833088 2.524671 8 C 4.865877 4.520939 5.357942 2.437057 2.871297 9 C 5.257724 5.121363 5.379996 1.346830 2.467825 10 H 5.493771 5.800462 5.054569 1.090351 2.187138 11 H 4.097674 3.743183 4.998926 3.923098 3.496979 12 H 5.639258 5.071289 6.265354 3.392986 3.958848 13 H 6.215770 5.971471 6.308643 2.134216 3.469481 14 C 3.833513 4.708529 3.144403 2.441760 1.343648 15 H 4.640377 5.504573 3.735361 2.703452 2.137902 16 H 3.510730 4.628715 2.732190 3.454270 2.144052 17 C 2.929666 3.572964 3.354412 3.778970 2.487125 18 H 3.052509 4.044879 3.115069 4.214167 2.771112 19 H 3.233097 3.660404 3.983150 4.660468 3.486254 6 7 8 9 10 6 C 0.000000 7 C 1.472866 0.000000 8 C 2.467487 1.346972 0.000000 9 C 2.874498 2.439460 1.458222 0.000000 10 H 3.497239 3.923297 3.441553 2.130609 0.000000 11 H 2.188373 1.090158 2.130043 3.442796 5.013267 12 H 3.469223 2.133619 1.089387 2.184255 4.306094 13 H 3.961388 3.394440 2.184266 1.088632 2.494900 14 C 2.484902 3.774982 4.211322 3.672408 2.639971 15 H 3.486234 4.659319 4.871814 4.042569 2.442323 16 H 2.772391 4.214174 4.912064 4.599052 3.722045 17 C 1.345376 2.443891 3.675241 4.217811 4.654810 18 H 2.142002 3.453341 4.598146 4.914440 4.915071 19 H 2.137139 2.703160 4.043258 4.875454 5.608375 11 12 13 14 15 11 H 0.000000 12 H 2.492338 0.000000 13 H 4.305999 2.458673 0.000000 14 C 4.651845 5.297099 4.571443 0.000000 15 H 5.607824 5.929426 4.764588 1.080660 0.000000 16 H 4.916358 5.993838 5.559735 1.082094 1.800753 17 C 2.643050 4.574120 5.303395 2.943840 4.023750 18 H 3.723455 5.559298 5.996329 2.706578 3.727370 19 H 2.444044 4.765038 5.932754 4.022966 5.103104 16 17 18 19 16 H 0.000000 17 C 2.707228 0.000000 18 H 2.104793 1.080501 0.000000 19 H 3.728798 1.079669 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5048194 0.6748170 0.5839667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3377712455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128922847438E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 16 -0.000314099 -0.000147336 -0.000022055 2 8 -0.000091622 0.000043163 -0.000092685 3 8 -0.000313747 -0.000127551 0.000128877 4 6 0.000186196 0.000015360 0.000141742 5 6 0.000112613 0.000054813 -0.000016334 6 6 0.000047292 0.000038362 -0.000036700 7 6 -0.000018001 0.000018713 -0.000097042 8 6 0.000026660 0.000017628 -0.000013599 9 6 0.000153688 -0.000032977 0.000134703 10 1 0.000014269 -0.000020016 0.000029124 11 1 -0.000003342 0.000023512 -0.000023117 12 1 -0.000003036 0.000006585 -0.000004047 13 1 0.000005468 -0.000009459 0.000028773 14 6 0.000081740 0.000022068 -0.000116294 15 1 0.000008161 -0.000001137 -0.000005133 16 1 0.000020708 0.000001928 -0.000031321 17 6 0.000070636 0.000081954 -0.000004450 18 1 0.000013873 0.000004706 0.000001192 19 1 0.000002542 0.000009686 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314099 RMS 0.000087758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044261027 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 8.76300 # 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 16 0 -2.264156 -0.395353 -0.433906 2 8 0 -1.872704 -1.456899 -1.270801 3 8 0 -2.347564 1.009740 -0.493433 4 6 0 2.282569 1.213232 -0.322898 5 6 0 1.047088 1.121474 0.473435 6 6 0 0.656689 -0.225980 0.966970 7 6 0 1.449300 -1.370750 0.486669 8 6 0 2.540505 -1.209910 -0.286452 9 6 0 2.981378 0.121073 -0.687316 10 1 0 2.596752 2.215505 -0.615391 11 1 0 1.108063 -2.360173 0.791655 12 1 0 3.127135 -2.057796 -0.638151 13 1 0 3.887134 0.188565 -1.287460 14 6 0 0.310843 2.220910 0.706754 15 1 0 0.580483 3.204038 0.348240 16 1 0 -0.626327 2.215493 1.247808 17 6 0 -0.371296 -0.421508 1.812436 18 1 0 -0.963628 0.379986 2.229847 19 1 0 -0.652805 -1.394343 2.186560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407305 0.000000 3 O 1.408824 2.629468 0.000000 4 C 4.824166 5.029355 4.637739 0.000000 5 C 3.753448 4.267968 3.531427 1.472745 0.000000 6 C 3.243837 3.594525 3.561645 2.525584 1.487151 7 C 3.948243 3.759234 4.587321 2.833143 2.524506 8 C 4.875450 4.528395 5.372420 2.437104 2.871075 9 C 5.276982 5.137369 5.406010 1.346828 2.467716 10 H 5.520683 5.821696 5.090678 1.090327 2.187214 11 H 4.090768 3.735586 4.994910 3.923126 3.496691 12 H 5.645481 5.075403 6.277184 3.392978 3.958532 13 H 6.237619 5.990289 6.338475 2.134234 3.469429 14 C 3.844029 4.712205 3.158244 2.441987 1.343598 15 H 4.653960 5.510331 3.754573 2.703855 2.137865 16 H 3.511006 4.624209 2.729179 3.454463 2.144026 17 C 2.937628 3.582264 3.357252 3.778230 2.487072 18 H 3.064001 4.056489 3.118994 4.212908 2.770878 19 H 3.234390 3.666799 3.979219 4.659748 3.486226 6 7 8 9 10 6 C 0.000000 7 C 1.472895 0.000000 8 C 2.467376 1.346964 0.000000 9 C 2.874245 2.439475 1.458279 0.000000 10 H 3.496935 3.923315 3.441632 2.130670 0.000000 11 H 2.188437 1.090146 2.130096 3.442855 5.013263 12 H 3.469159 2.133631 1.089375 2.184292 4.306149 13 H 3.961070 3.394412 2.184299 1.088634 2.495045 14 C 2.484873 3.774195 4.210508 3.672126 2.640735 15 H 3.486209 4.658615 4.871083 4.042443 2.443588 16 H 2.772326 4.212921 4.910821 4.598569 3.722868 17 C 1.345287 2.444032 3.674982 4.217058 4.653761 18 H 2.141840 3.453400 4.597660 4.913242 4.913330 19 H 2.137112 2.703523 4.043146 4.874724 5.607277 11 12 13 14 15 11 H 0.000000 12 H 2.492475 0.000000 13 H 4.306045 2.458727 0.000000 14 C 4.650709 5.295998 4.571344 0.000000 15 H 5.606729 5.928347 4.764718 1.080638 0.000000 16 H 4.914561 5.992188 5.559438 1.082153 1.800787 17 C 2.643657 4.574039 5.302431 2.944524 4.024219 18 H 3.724080 5.559005 5.994830 2.707967 3.728269 19 H 2.445250 4.765198 5.931734 4.023493 5.103482 16 17 18 19 16 H 0.000000 17 C 2.708804 0.000000 18 H 2.108852 1.080501 0.000000 19 H 3.729997 1.079641 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5079560 0.6711603 0.5806176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1295754377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129365802136E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.17D-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 16 -0.000294827 -0.000131768 -0.000009828 2 8 -0.000091471 0.000049735 -0.000084615 3 8 -0.000279329 -0.000115787 0.000136177 4 6 0.000170243 0.000016182 0.000141111 5 6 0.000098944 0.000056404 -0.000023657 6 6 0.000042398 0.000032674 -0.000039837 7 6 -0.000011294 0.000016297 -0.000097523 8 6 0.000029520 0.000020605 -0.000008144 9 6 0.000150023 -0.000032528 0.000136501 10 1 0.000011512 -0.000020644 0.000029294 11 1 -0.000001699 0.000024088 -0.000023262 12 1 -0.000001800 0.000006590 -0.000003475 13 1 0.000003024 -0.000009536 0.000030446 14 6 0.000064794 0.000005825 -0.000130976 15 1 0.000006027 -0.000001792 -0.000006683 16 1 0.000022926 -0.000000239 -0.000034823 17 6 0.000065520 0.000071688 -0.000009339 18 1 0.000012996 0.000003710 0.000000505 19 1 0.000002494 0.000008496 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294827 RMS 0.000082673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051050262 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 9.02846 # 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 16 0 -2.272174 -0.399231 -0.433685 2 8 0 -1.877411 -1.455120 -1.276017 3 8 0 -2.362317 1.005652 -0.485663 4 6 0 2.296160 1.214177 -0.313437 5 6 0 1.053626 1.123489 0.472062 6 6 0 0.659475 -0.223474 0.964008 7 6 0 1.447651 -1.369858 0.480181 8 6 0 2.543202 -1.210278 -0.287021 9 6 0 2.993036 0.120769 -0.677811 10 1 0 2.616811 2.216532 -0.598437 11 1 0 1.099735 -2.359147 0.777917 12 1 0 3.126953 -2.059142 -0.641103 13 1 0 3.903751 0.187200 -1.270522 14 6 0 0.314474 2.222730 0.696651 15 1 0 0.587129 3.205600 0.339777 16 1 0 -0.628247 2.217322 1.228115 17 6 0 -0.366855 -0.416784 1.811853 18 1 0 -0.955628 0.386150 2.231524 19 1 0 -0.650743 -1.389139 2.185349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407218 0.000000 3 O 1.408731 2.629675 0.000000 4 C 4.846362 5.046821 4.666322 0.000000 5 C 3.768289 4.277380 3.549618 1.472794 0.000000 6 C 3.252538 3.601451 3.569807 2.525360 1.487171 7 C 3.951502 3.761322 4.592577 2.833202 2.524303 8 C 4.885402 4.536505 5.386457 2.437152 2.870803 9 C 5.296454 5.153885 5.431366 1.346828 2.467582 10 H 5.547210 5.842788 5.125492 1.090301 2.187294 11 H 4.083996 3.728178 4.990422 3.923154 3.496345 12 H 5.652336 5.080514 6.288816 3.392964 3.958152 13 H 6.259892 6.009915 6.367848 2.134255 3.469359 14 C 3.852673 4.714060 3.169283 2.442241 1.343547 15 H 4.665691 5.514260 3.770989 2.704300 2.137827 16 H 3.508622 4.617133 2.722532 3.454684 2.144011 17 C 2.944995 3.590942 3.359133 3.777372 2.487016 18 H 3.074647 4.067284 3.121804 4.211483 2.770646 19 H 3.235475 3.672890 3.974771 4.658908 3.486191 6 7 8 9 10 6 C 0.000000 7 C 1.472924 0.000000 8 C 2.467241 1.346958 0.000000 9 C 2.873948 2.439493 1.458339 0.000000 10 H 3.496574 3.923334 3.441718 2.130743 0.000000 11 H 2.188506 1.090131 2.130162 3.442922 5.013253 12 H 3.469078 2.133646 1.089362 2.184330 4.306211 13 H 3.960695 3.394380 2.184333 1.088633 2.495216 14 C 2.484839 3.773280 4.209559 3.671795 2.641600 15 H 3.486180 4.657792 4.870223 4.042283 2.445017 16 H 2.772268 4.211487 4.909396 4.598018 3.723801 17 C 1.345200 2.444204 3.674689 4.216189 4.652538 18 H 2.141681 3.453479 4.597115 4.911884 4.911344 19 H 2.137082 2.703928 4.043005 4.873872 5.606000 11 12 13 14 15 11 H 0.000000 12 H 2.492635 0.000000 13 H 4.306099 2.458788 0.000000 14 C 4.649392 5.294720 4.571222 0.000000 15 H 5.605457 5.927086 4.764849 1.080617 0.000000 16 H 4.912502 5.990296 5.559100 1.082222 1.800826 17 C 2.644369 4.573951 5.301312 2.945321 4.024768 18 H 3.724802 5.558679 5.993119 2.709617 3.729358 19 H 2.446621 4.765367 5.930540 4.024110 5.103928 16 17 18 19 16 H 0.000000 17 C 2.710644 0.000000 18 H 2.113576 1.080500 0.000000 19 H 3.731402 1.079614 1.801870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5116909 0.6676250 0.5773837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9393573014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129787540473E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 16 -0.000278226 -0.000117780 0.000001137 2 8 -0.000091736 0.000055709 -0.000077646 3 8 -0.000248410 -0.000104850 0.000143113 4 6 0.000155223 0.000017117 0.000140887 5 6 0.000086003 0.000059222 -0.000030374 6 6 0.000038138 0.000027710 -0.000042771 7 6 -0.000004420 0.000014007 -0.000098106 8 6 0.000032171 0.000023013 -0.000002711 9 6 0.000146828 -0.000031687 0.000138345 10 1 0.000008969 -0.000020967 0.000029394 11 1 -0.000000160 0.000024356 -0.000023326 12 1 -0.000000643 0.000006450 -0.000002918 13 1 0.000000575 -0.000009529 0.000032080 14 6 0.000050477 -0.000010477 -0.000144770 15 1 0.000004184 -0.000002443 -0.000008146 16 1 0.000025517 -0.000002421 -0.000038154 17 6 0.000060925 0.000062297 -0.000013855 18 1 0.000012116 0.000002915 -0.000000114 19 1 0.000002469 0.000007359 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278226 RMS 0.000078669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058057828 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 9.29391 # 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 16 0 -2.280077 -0.402815 -0.433151 2 8 0 -1.882318 -1.452961 -1.281096 3 8 0 -2.375977 1.001881 -0.477180 4 6 0 2.309506 1.215105 -0.303773 5 6 0 1.059632 1.125210 0.470177 6 6 0 0.662086 -0.221292 0.960700 7 6 0 1.446230 -1.369067 0.473542 8 6 0 2.546342 -1.210504 -0.287310 9 6 0 3.004911 0.120630 -0.667753 10 1 0 2.636415 2.217564 -0.581081 11 1 0 1.091780 -2.358227 0.763835 12 1 0 3.127564 -2.060159 -0.643610 13 1 0 3.920797 0.186161 -1.252541 14 6 0 0.316987 2.223951 0.685166 15 1 0 0.592364 3.206575 0.329769 16 1 0 -0.631547 2.218245 1.206347 17 6 0 -0.362570 -0.412572 1.810891 18 1 0 -0.947925 0.391685 2.232802 19 1 0 -0.648603 -1.384481 2.183835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407135 0.000000 3 O 1.408654 2.629872 0.000000 4 C 4.868128 5.064102 4.693536 0.000000 5 C 3.782131 4.285906 3.565965 1.472842 0.000000 6 C 3.260689 3.607860 3.576797 2.525098 1.487187 7 C 3.954883 3.763646 4.597231 2.833268 2.524062 8 C 4.895707 4.545265 5.399993 2.437200 2.870480 9 C 5.316026 5.170821 5.455903 1.346828 2.467424 10 H 5.573164 5.863593 5.158755 1.090272 2.187378 11 H 4.077478 3.721090 4.985557 3.923180 3.495941 12 H 5.659829 5.086650 6.300219 3.392943 3.957707 13 H 6.282446 6.030231 6.396558 2.134279 3.469271 14 C 3.859439 4.714108 3.177508 2.442520 1.343493 15 H 4.675538 5.516358 3.784560 2.704793 2.137787 16 H 3.503649 4.607554 2.712350 3.454931 2.144005 17 C 2.951720 3.598949 3.360023 3.776391 2.486955 18 H 3.084342 4.077167 3.123408 4.209880 2.770414 19 H 3.236354 3.678654 3.969829 4.657945 3.486150 6 7 8 9 10 6 C 0.000000 7 C 1.472953 0.000000 8 C 2.467082 1.346954 0.000000 9 C 2.873604 2.439516 1.458404 0.000000 10 H 3.496153 3.923352 3.441812 2.130829 0.000000 11 H 2.188580 1.090111 2.130240 3.442999 5.013238 12 H 3.468981 2.133664 1.089349 2.184369 4.306280 13 H 3.960259 3.394345 2.184370 1.088631 2.495415 14 C 2.484799 3.772234 4.208470 3.671415 2.642569 15 H 3.486145 4.656850 4.869230 4.042090 2.446617 16 H 2.772214 4.209866 4.907781 4.597399 3.724846 17 C 1.345114 2.444410 3.674359 4.215200 4.651135 18 H 2.141523 3.453581 4.596507 4.910357 4.909100 19 H 2.137048 2.704379 4.042833 4.872892 5.604536 11 12 13 14 15 11 H 0.000000 12 H 2.492822 0.000000 13 H 4.306160 2.458855 0.000000 14 C 4.647886 5.293259 4.571077 0.000000 15 H 5.604002 5.925638 4.764984 1.080596 0.000000 16 H 4.910170 5.988155 5.558717 1.082303 1.800873 17 C 2.645191 4.573856 5.300031 2.946236 4.025400 18 H 3.725624 5.558318 5.991186 2.711527 3.730634 19 H 2.448166 4.765546 5.929166 4.024817 5.104444 16 17 18 19 16 H 0.000000 17 C 2.712752 0.000000 18 H 2.118969 1.080499 0.000000 19 H 3.733016 1.079587 1.801876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159994 0.6642242 0.5742806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7676883553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000439 0.000132 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130193059647E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 16 -0.000264060 -0.000105116 0.000011000 2 8 -0.000092376 0.000061152 -0.000071657 3 8 -0.000220698 -0.000094958 0.000149703 4 6 0.000141239 0.000018023 0.000140773 5 6 0.000073821 0.000062769 -0.000036520 6 6 0.000034473 0.000023420 -0.000045590 7 6 0.000002513 0.000011880 -0.000098630 8 6 0.000034693 0.000024823 0.000002714 9 6 0.000144010 -0.000030317 0.000140164 10 1 0.000006699 -0.000020944 0.000029370 11 1 0.000001245 0.000024270 -0.000023268 12 1 0.000000430 0.000006188 -0.000002345 13 1 -0.000001772 -0.000009401 0.000033595 14 6 0.000038643 -0.000026428 -0.000157506 15 1 0.000002618 -0.000003103 -0.000009514 16 1 0.000028247 -0.000004548 -0.000041144 17 6 0.000056621 0.000053690 -0.000018206 18 1 0.000011206 0.000002316 -0.000000679 19 1 0.000002447 0.000006284 -0.000002259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264060 RMS 0.000075631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064751942 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 9.55937 # 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 16 0 -2.287839 -0.406094 -0.432318 2 8 0 -1.887412 -1.450438 -1.286024 3 8 0 -2.388501 0.998444 -0.468048 4 6 0 2.322511 1.216018 -0.293978 5 6 0 1.065091 1.126635 0.467801 6 6 0 0.664519 -0.219441 0.957071 7 6 0 1.445076 -1.368379 0.466817 8 6 0 2.549923 -1.210589 -0.287299 9 6 0 3.016919 0.120659 -0.657211 10 1 0 2.655408 2.218605 -0.563460 11 1 0 1.084297 -2.357418 0.749538 12 1 0 3.128992 -2.060842 -0.645628 13 1 0 3.938133 0.185457 -1.233644 14 6 0 0.318441 2.224574 0.672413 15 1 0 0.596239 3.206968 0.318330 16 1 0 -0.636090 2.218261 1.182716 17 6 0 -0.358477 -0.408888 1.809534 18 1 0 -0.940595 0.396574 2.233620 19 1 0 -0.646411 -1.380386 2.182013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407058 0.000000 3 O 1.408593 2.630057 0.000000 4 C 4.889347 5.081102 4.719244 0.000000 5 C 3.794946 4.293540 3.580439 1.472889 0.000000 6 C 3.268281 3.613750 3.582616 2.524798 1.487200 7 C 3.958420 3.766253 4.601318 2.833339 2.523784 8 C 4.906341 4.554659 5.412995 2.437249 2.870108 9 C 5.335588 5.188084 5.479493 1.346830 2.467240 10 H 5.598387 5.883978 5.190271 1.090239 2.187466 11 H 4.071333 3.714456 4.980426 3.923205 3.495478 12 H 5.667958 5.093821 6.311378 3.392917 3.957199 13 H 6.305139 6.051105 6.424436 2.134306 3.469165 14 C 3.864394 4.712429 3.183015 2.442824 1.343436 15 H 4.683545 5.516694 3.795345 2.705331 2.137744 16 H 3.496262 4.595633 2.698874 3.455204 2.144007 17 C 2.957761 3.606239 3.359905 3.775285 2.486890 18 H 3.092987 4.086051 3.123730 4.208099 2.770176 19 H 3.237013 3.684057 3.964408 4.656859 3.486103 6 7 8 9 10 6 C 0.000000 7 C 1.472982 0.000000 8 C 2.466897 1.346950 0.000000 9 C 2.873215 2.439542 1.458473 0.000000 10 H 3.495672 3.923369 3.441913 2.130928 0.000000 11 H 2.188659 1.090087 2.130330 3.443085 5.013216 12 H 3.468866 2.133686 1.089335 2.184409 4.306356 13 H 3.959763 3.394305 2.184408 1.088627 2.495641 14 C 2.484755 3.771058 4.207244 3.670986 2.643640 15 H 3.486106 4.655789 4.868108 4.041865 2.448385 16 H 2.772163 4.208057 4.905979 4.596709 3.726002 17 C 1.345029 2.444650 3.673993 4.214089 4.649551 18 H 2.141364 3.453704 4.595837 4.908660 4.906596 19 H 2.137010 2.704876 4.042633 4.871787 5.602889 11 12 13 14 15 11 H 0.000000 12 H 2.493035 0.000000 13 H 4.306228 2.458928 0.000000 14 C 4.646195 5.291618 4.570910 0.000000 15 H 5.602368 5.924008 4.765124 1.080576 0.000000 16 H 4.907566 5.985767 5.558291 1.082395 1.800928 17 C 2.646121 4.573753 5.298588 2.947267 4.026113 18 H 3.726548 5.557922 5.989029 2.713691 3.732091 19 H 2.449882 4.765736 5.927614 4.025613 5.105028 16 17 18 19 16 H 0.000000 17 C 2.715121 0.000000 18 H 2.125009 1.080500 0.000000 19 H 3.734830 1.079562 1.801887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5208457 0.6609657 0.5713175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6145526557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130586560912E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 16 -0.000252077 -0.000093533 0.000019913 2 8 -0.000093328 0.000066068 -0.000066538 3 8 -0.000195947 -0.000086242 0.000155865 4 6 0.000128384 0.000018761 0.000140458 5 6 0.000062529 0.000066450 -0.000042130 6 6 0.000031373 0.000019726 -0.000048361 7 6 0.000009420 0.000009954 -0.000098911 8 6 0.000037158 0.000026048 0.000008145 9 6 0.000141471 -0.000028339 0.000141892 10 1 0.000004727 -0.000020570 0.000029160 11 1 0.000002489 0.000023816 -0.000023068 12 1 0.000001409 0.000005832 -0.000001746 13 1 -0.000003933 -0.000009134 0.000034899 14 6 0.000029079 -0.000041497 -0.000168951 15 1 0.000001324 -0.000003757 -0.000010766 16 1 0.000030850 -0.000006535 -0.000043619 17 6 0.000052405 0.000045779 -0.000022565 18 1 0.000010248 0.000001881 -0.000001212 19 1 0.000002418 0.000005293 -0.000002465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252077 RMS 0.000073406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070656189 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 9.82484 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 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 16 0 -2.019572 -0.269411 -0.262411 2 8 0 -1.774153 -1.370332 -1.137326 3 8 0 -1.710069 1.146782 -0.421777 4 6 0 1.975381 1.182346 -0.477569 5 6 0 0.802936 1.004046 0.369746 6 6 0 0.530975 -0.325475 0.897198 7 6 0 1.468189 -1.391740 0.562157 8 6 0 2.557315 -1.160967 -0.210803 9 6 0 2.820255 0.157508 -0.745627 10 1 0 2.149997 2.180546 -0.879917 11 1 0 1.255469 -2.383603 0.959679 12 1 0 3.260788 -1.957141 -0.455114 13 1 0 3.703786 0.289424 -1.366252 14 6 0 -0.103981 2.022722 0.532369 15 1 0 -0.038356 2.945703 -0.031693 16 1 0 -0.842268 2.051999 1.327348 17 6 0 -0.648479 -0.610944 1.552462 18 1 0 -1.201739 0.137617 2.108317 19 1 0 -0.877002 -1.618102 1.878279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427492 0.000000 3 O 1.458352 2.617628 0.000000 4 C 4.256000 4.583715 3.686044 0.000000 5 C 3.160359 3.814489 2.638575 1.457519 0.000000 6 C 2.802343 3.247249 2.988229 2.499963 1.455951 7 C 3.755532 3.660804 4.184919 2.822090 2.493868 8 C 4.663200 4.434399 4.856005 2.429182 2.846431 9 C 4.882590 4.857603 4.648374 1.354976 2.455660 10 H 4.875337 5.298485 4.022272 1.090311 2.181830 11 H 4.085242 3.821355 4.813154 3.911514 3.468281 12 H 5.546870 5.114723 5.860450 3.392514 3.935742 13 H 5.855561 5.728439 5.562098 2.138797 3.455331 14 C 3.091122 4.134026 2.063295 2.459666 1.373552 15 H 3.783571 4.781587 2.486546 2.713553 2.153823 16 H 3.049971 4.319187 2.152193 3.457335 2.172993 17 C 2.300067 3.013100 2.848542 3.771148 2.472573 18 H 2.540644 3.624329 2.770954 4.227571 2.791424 19 H 2.776147 3.155970 3.691726 4.639894 3.460278 6 7 8 9 10 6 C 0.000000 7 C 1.458611 0.000000 8 C 2.455966 1.355330 0.000000 9 C 2.858837 2.436914 1.446910 0.000000 10 H 3.472680 3.912246 3.432102 2.135407 0.000000 11 H 2.182816 1.089525 2.135339 3.437131 5.001574 12 H 3.455859 2.137271 1.090163 2.179497 4.305202 13 H 3.945635 3.397495 2.180159 1.087752 2.495421 14 C 2.459735 3.759143 4.215528 3.696412 2.664560 15 H 3.447837 4.629876 4.861514 4.056524 2.468570 16 H 2.779066 4.216997 4.924045 4.615235 3.720509 17 C 1.379122 2.463865 3.699831 4.231294 4.641159 18 H 2.164154 3.443553 4.603816 4.931716 4.933278 19 H 2.148443 2.698767 4.045711 4.869023 5.585705 11 12 13 14 15 11 H 0.000000 12 H 2.490947 0.000000 13 H 4.306888 2.464442 0.000000 14 C 4.631025 5.304348 4.594364 0.000000 15 H 5.572997 5.924653 4.779173 1.083682 0.000000 16 H 4.920390 6.007116 5.570346 1.085318 1.814380 17 C 2.668094 4.596192 5.317121 2.876328 3.941007 18 H 3.703213 5.556378 6.013306 2.691153 3.717318 19 H 2.444841 4.762455 5.928681 3.957857 5.017932 16 17 18 19 16 H 0.000000 17 C 2.679458 0.000000 18 H 2.098569 1.084165 0.000000 19 H 3.711384 1.082934 1.800256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663681 0.8140500 0.6908614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4218524174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.018711 -0.009095 -0.006754 Rot= 0.999991 0.002501 -0.001693 -0.003141 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557463701352E-02 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=4.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.82D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.75D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.35D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.47D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001185606 -0.000195279 0.001908004 2 8 0.000258863 0.000299681 0.000121916 3 8 0.002385304 0.001243934 0.001117077 4 6 -0.000398665 0.000038768 0.000187650 5 6 0.000129427 -0.000743204 -0.000285529 6 6 0.000339925 0.000137345 -0.000546506 7 6 -0.000195096 0.000170108 0.000185403 8 6 0.000142131 0.000228467 -0.000056613 9 6 0.000022985 -0.000179186 0.000124759 10 1 -0.000023106 -0.000003681 0.000007087 11 1 -0.000001664 0.000008184 0.000005077 12 1 -0.000001221 0.000005297 0.000007560 13 1 -0.000002948 0.000014506 0.000013934 14 6 -0.002348215 -0.000872323 -0.001250391 15 1 -0.000165946 -0.000128151 -0.000123038 16 1 0.000181795 0.000065336 0.000005320 17 6 -0.001565725 0.000008379 -0.001398508 18 1 0.000094260 -0.000086011 0.000043645 19 1 -0.000037712 -0.000012168 -0.000066846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385304 RMS 0.000696019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001462 at pt 61 Maximum DWI gradient std dev = 0.059168350 at pt 45 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 0.26554 # 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 16 0 -2.015478 -0.269194 -0.256042 2 8 0 -1.772420 -1.368407 -1.136594 3 8 0 -1.694390 1.153377 -0.413932 4 6 0 1.972863 1.182142 -0.476348 5 6 0 0.802071 0.999635 0.367562 6 6 0 0.531794 -0.324916 0.893684 7 6 0 1.467452 -1.390465 0.563202 8 6 0 2.557967 -1.159608 -0.210844 9 6 0 2.820205 0.156902 -0.744639 10 1 0 2.147694 2.180247 -0.878623 11 1 0 1.255278 -2.382469 0.960405 12 1 0 3.260639 -1.956811 -0.454339 13 1 0 3.703640 0.291108 -1.364789 14 6 0 -0.121969 2.013546 0.520663 15 1 0 -0.059379 2.932850 -0.050476 16 1 0 -0.837253 2.053975 1.336709 17 6 0 -0.660132 -0.610775 1.539127 18 1 0 -1.198022 0.135369 2.113516 19 1 0 -0.883079 -1.618540 1.867802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429237 0.000000 3 O 1.466879 2.624447 0.000000 4 C 4.249915 4.579123 3.667897 0.000000 5 C 3.152363 3.807638 2.620436 1.454732 0.000000 6 C 2.795276 3.243501 2.975081 2.494973 1.450617 7 C 3.749562 3.658765 4.174107 2.820357 2.488691 8 C 4.659537 4.433155 4.844965 2.428298 2.842543 9 C 4.878946 4.855142 4.635073 1.356866 2.453579 10 H 4.870254 5.294034 4.004000 1.090232 2.181175 11 H 4.079648 3.820037 4.805368 3.909686 3.463450 12 H 5.542994 5.113059 5.850403 3.392916 3.932003 13 H 5.852484 5.726543 5.548547 2.139827 3.452847 14 C 3.065869 4.111946 2.021353 2.464464 1.380329 15 H 3.757881 4.755520 2.443744 2.715944 2.157354 16 H 3.053225 4.324865 2.147208 3.456012 2.176755 17 C 2.275142 2.995108 2.827784 3.769530 2.470632 18 H 2.539037 3.626911 2.769605 4.225830 2.792075 19 H 2.759307 3.143229 3.680769 4.636298 3.456196 6 7 8 9 10 6 C 0.000000 7 C 1.456046 0.000000 8 C 2.453991 1.357080 0.000000 9 C 2.855359 2.436131 1.444612 0.000000 10 H 3.468148 3.910445 3.430581 2.136387 0.000000 11 H 2.182065 1.089431 2.136402 3.435779 4.999681 12 H 3.453526 2.138143 1.090216 2.178540 4.305103 13 H 3.942181 3.397849 2.179158 1.087683 2.495230 14 C 2.456615 3.757042 4.217353 3.701959 2.671547 15 H 3.442959 4.625891 4.860497 4.059526 2.474553 16 H 2.780231 4.215940 4.924384 4.616047 3.719348 17 C 1.385279 2.467177 3.704022 4.232925 4.638880 18 H 2.166129 3.440406 4.602941 4.931090 4.932366 19 H 2.150403 2.697961 4.046256 4.867376 5.582045 11 12 13 14 15 11 H 0.000000 12 H 2.490814 0.000000 13 H 4.306857 2.465422 0.000000 14 C 4.627649 5.306261 4.599675 0.000000 15 H 5.568018 5.924053 4.781896 1.084084 0.000000 16 H 4.919587 6.007244 5.570054 1.085908 1.817084 17 C 2.672568 4.599800 5.318705 2.865999 3.930015 18 H 3.699710 5.554345 6.012416 2.687493 3.715544 19 H 2.445307 4.762054 5.927427 3.947927 5.007337 16 17 18 19 16 H 0.000000 17 C 2.678290 0.000000 18 H 2.101103 1.084425 0.000000 19 H 3.711001 1.083200 1.798822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746163 0.8171613 0.6927659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7556859236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000222 -0.000121 -0.000108 Rot= 1.000000 0.000022 0.000001 -0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619051845285E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=9.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.44D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.29D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002902827 -0.000308093 0.004694433 2 8 0.000637548 0.000667457 0.000278869 3 8 0.005925008 0.002965006 0.002920297 4 6 -0.000831146 0.000040983 0.000458792 5 6 0.000136784 -0.001560968 -0.000669089 6 6 0.000599027 0.000235481 -0.001183481 7 6 -0.000352879 0.000402921 0.000394322 8 6 0.000289841 0.000480649 -0.000108658 9 6 0.000041748 -0.000352461 0.000289130 10 1 -0.000052033 -0.000007671 0.000026534 11 1 -0.000005265 0.000023429 0.000013797 12 1 -0.000006605 0.000008830 0.000014741 13 1 -0.000005768 0.000036188 0.000029562 14 6 -0.005598197 -0.002398995 -0.003216770 15 1 -0.000433209 -0.000271958 -0.000370261 16 1 0.000304522 0.000100121 0.000104200 17 6 -0.003600930 0.000081500 -0.003573538 18 1 0.000168511 -0.000133932 0.000108408 19 1 -0.000119787 -0.000008489 -0.000211288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005925008 RMS 0.001697965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004335 at pt 68 Maximum DWI gradient std dev = 0.040541103 at pt 21 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 0.53101 # 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 16 0 -2.011732 -0.269410 -0.249913 2 8 0 -1.770733 -1.366904 -1.135992 3 8 0 -1.678886 1.161001 -0.406103 4 6 0 1.970417 1.182053 -0.474837 5 6 0 0.801834 0.994917 0.365408 6 6 0 0.533220 -0.324219 0.889981 7 6 0 1.466615 -1.389096 0.564366 8 6 0 2.558766 -1.158149 -0.211075 9 6 0 2.820265 0.155980 -0.743670 10 1 0 2.145614 2.179899 -0.877350 11 1 0 1.254985 -2.381354 0.960939 12 1 0 3.260312 -1.956640 -0.453815 13 1 0 3.703351 0.292629 -1.363683 14 6 0 -0.140576 2.004485 0.508981 15 1 0 -0.078153 2.921233 -0.067222 16 1 0 -0.830540 2.057313 1.346642 17 6 0 -0.671916 -0.610388 1.526199 18 1 0 -1.193077 0.132874 2.119866 19 1 0 -0.888082 -1.618674 1.858724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430982 0.000000 3 O 1.476908 2.632769 0.000000 4 C 4.244390 4.574988 3.650011 0.000000 5 C 3.145361 3.801381 2.603226 1.451419 0.000000 6 C 2.789111 3.240364 2.962959 2.489401 1.444801 7 C 3.743747 3.656793 4.164010 2.818610 2.482949 8 C 4.656267 4.432112 4.834686 2.427400 2.838105 9 C 4.875752 4.852871 4.622379 1.359168 2.451109 10 H 4.865831 5.290035 3.985853 1.090141 2.180452 11 H 4.074053 3.818533 4.798404 3.907834 3.458210 12 H 5.539204 5.111221 5.841031 3.393474 3.927714 13 H 5.849662 5.724639 5.535296 2.141070 3.449893 14 C 3.041010 4.090184 1.978697 2.469936 1.388516 15 H 3.735279 4.732358 2.403249 2.718002 2.161535 16 H 3.059059 4.332747 2.143638 3.453872 2.180860 17 C 2.250766 2.977747 2.808131 3.768145 2.469085 18 H 2.539268 3.630927 2.770122 4.223855 2.793011 19 H 2.743985 3.132218 3.671704 4.632558 3.452053 6 7 8 9 10 6 C 0.000000 7 C 1.453002 0.000000 8 C 2.451653 1.359206 0.000000 9 C 2.851313 2.435280 1.441865 0.000000 10 H 3.463218 3.908619 3.428874 2.137585 0.000000 11 H 2.181235 1.089328 2.137684 3.434219 4.997755 12 H 3.450742 2.139194 1.090265 2.177343 4.304984 13 H 3.938176 3.398317 2.177920 1.087625 2.494965 14 C 2.453981 3.755332 4.219856 3.708461 2.679430 15 H 3.438455 4.622136 4.859567 4.062638 2.480125 16 H 2.782099 4.215046 4.924742 4.616585 3.717346 17 C 1.392486 2.470794 3.708837 4.234969 4.636941 18 H 2.168329 3.436558 4.601778 4.930242 4.931578 19 H 2.152714 2.696788 4.046840 4.865562 5.578402 11 12 13 14 15 11 H 0.000000 12 H 2.490632 0.000000 13 H 4.306803 2.466446 0.000000 14 C 4.624656 5.308816 4.605767 0.000000 15 H 5.563434 5.923550 4.784363 1.084589 0.000000 16 H 4.919345 6.007374 5.569214 1.086516 1.819741 17 C 2.677459 4.603832 5.320697 2.855629 3.919680 18 H 3.695601 5.551809 6.011292 2.684331 3.715017 19 H 2.445492 4.761432 5.926065 3.938001 4.997601 16 17 18 19 16 H 0.000000 17 C 2.678439 0.000000 18 H 2.105415 1.084661 0.000000 19 H 3.711930 1.083486 1.796981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823347 0.8200919 0.6945007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0633833770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000159 -0.000095 -0.000061 Rot= 1.000000 0.000016 -0.000008 -0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743924238839E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.78D-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 16 0.004917818 -0.000754205 0.008281618 2 8 0.001146839 0.000962316 0.000418154 3 8 0.010713246 0.005756222 0.005385350 4 6 -0.001366684 0.000056419 0.000904400 5 6 0.000240569 -0.002662496 -0.001187686 6 6 0.001071384 0.000365667 -0.002055004 7 6 -0.000569846 0.000752558 0.000702347 8 6 0.000525713 0.000835881 -0.000221132 9 6 0.000092660 -0.000657151 0.000506827 10 1 -0.000087374 -0.000015584 0.000052442 11 1 -0.000013348 0.000044650 0.000019640 12 1 -0.000018957 0.000008223 0.000017505 13 1 -0.000014052 0.000062052 0.000040175 14 6 -0.010142436 -0.004540723 -0.005916931 15 1 -0.000755650 -0.000465926 -0.000657358 16 1 0.000484233 0.000187308 0.000276482 17 6 -0.006319499 0.000255948 -0.006446637 18 1 0.000290323 -0.000188773 0.000240670 19 1 -0.000194941 -0.000002386 -0.000360862 ------------------------------------------------------------------- Cartesian Forces: Max 0.010713246 RMS 0.003062252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004726 at pt 68 Maximum DWI gradient std dev = 0.017585592 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 0.79652 # 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 16 0 -2.008317 -0.269987 -0.244024 2 8 0 -1.769081 -1.365730 -1.135485 3 8 0 -1.663519 1.169519 -0.398313 4 6 0 1.968015 1.182086 -0.473094 5 6 0 0.802118 0.990019 0.363213 6 6 0 0.535150 -0.323520 0.886168 7 6 0 1.465688 -1.387666 0.565644 8 6 0 2.559711 -1.156607 -0.211467 9 6 0 2.820423 0.154785 -0.742712 10 1 0 2.143711 2.179520 -0.876135 11 1 0 1.254647 -2.380297 0.961309 12 1 0 3.259842 -1.956603 -0.453507 13 1 0 3.702944 0.294023 -1.362881 14 6 0 -0.159708 1.995527 0.497358 15 1 0 -0.095101 2.910697 -0.082242 16 1 0 -0.822404 2.061773 1.356690 17 6 0 -0.683697 -0.609866 1.513761 18 1 0 -1.187252 0.130145 2.126870 19 1 0 -0.892213 -1.618616 1.850827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432686 0.000000 3 O 1.488243 2.642358 0.000000 4 C 4.239364 4.571216 3.632325 0.000000 5 C 3.139251 3.795618 2.586794 1.447624 0.000000 6 C 2.783779 3.237710 2.951814 2.483454 1.438798 7 C 3.738112 3.654867 4.154557 2.816901 2.476831 8 C 4.653389 4.431250 4.825084 2.426527 2.833266 9 C 4.872971 4.850751 4.610209 1.361852 2.448314 10 H 4.861993 5.286398 3.967796 1.090040 2.179625 11 H 4.068559 3.816913 4.792229 3.906018 3.452758 12 H 5.535527 5.109236 5.832252 3.394196 3.923012 13 H 5.847089 5.722722 5.522301 2.142511 3.446535 14 C 3.016547 4.068698 1.935448 2.476019 1.397909 15 H 3.715282 4.711619 2.364643 2.719799 2.166202 16 H 3.066884 4.342224 2.140941 3.450854 2.185114 17 C 2.227094 2.961063 2.789676 3.766996 2.468003 18 H 2.540747 3.635812 2.771945 4.221624 2.794184 19 H 2.729999 3.122645 3.664320 4.628763 3.448004 6 7 8 9 10 6 C 0.000000 7 C 1.449497 0.000000 8 C 2.449017 1.361682 0.000000 9 C 2.846840 2.434391 1.438728 0.000000 10 H 3.458090 3.906822 3.427037 2.138994 0.000000 11 H 2.180287 1.089223 2.139162 3.432490 4.995855 12 H 3.447555 2.140408 1.090303 2.175934 4.304867 13 H 3.933764 3.398912 2.176479 1.087584 2.494640 14 C 2.451935 3.754007 4.222987 3.715816 2.688136 15 H 3.434413 4.618629 4.858773 4.065901 2.485390 16 H 2.784595 4.214231 4.925016 4.616739 3.714459 17 C 1.400519 2.474621 3.714166 4.237360 4.635354 18 H 2.170674 3.432094 4.600357 4.929155 4.930851 19 H 2.155274 2.695316 4.047504 4.863647 5.574853 11 12 13 14 15 11 H 0.000000 12 H 2.490387 0.000000 13 H 4.306740 2.467512 0.000000 14 C 4.622066 5.311949 4.612558 0.000000 15 H 5.559266 5.923182 4.786665 1.085194 0.000000 16 H 4.919599 6.007403 5.567745 1.087201 1.822132 17 C 2.682686 4.608182 5.323035 2.845296 3.909991 18 H 3.691033 5.548830 6.009928 2.681568 3.715433 19 H 2.445487 4.760646 5.924658 3.928164 4.988669 16 17 18 19 16 H 0.000000 17 C 2.679844 0.000000 18 H 2.111274 1.084937 0.000000 19 H 3.714069 1.083822 1.794830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895344 0.8228525 0.6960788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3482445205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000108 -0.000075 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.950981368527E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.25D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.67D-09 Max=9.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007063016 -0.001702890 0.012522474 2 8 0.001774860 0.001164405 0.000538012 3 8 0.016610486 0.009749373 0.008403793 4 6 -0.002004254 0.000124296 0.001530904 5 6 0.000510884 -0.004012978 -0.001876782 6 6 0.001788744 0.000456814 -0.003146878 7 6 -0.000858087 0.001193060 0.001124813 8 6 0.000873540 0.001305796 -0.000405636 9 6 0.000184525 -0.001126250 0.000780768 10 1 -0.000127204 -0.000026864 0.000080016 11 1 -0.000023659 0.000067837 0.000021032 12 1 -0.000038658 0.000003273 0.000014965 13 1 -0.000029041 0.000090870 0.000043522 14 6 -0.015953305 -0.007191671 -0.009277079 15 1 -0.001087741 -0.000674652 -0.000946096 16 1 0.000745813 0.000337151 0.000494702 17 6 -0.009630316 0.000496505 -0.009818782 18 1 0.000461699 -0.000261165 0.000426501 19 1 -0.000261302 0.000007089 -0.000510250 ------------------------------------------------------------------- Cartesian Forces: Max 0.016610486 RMS 0.004756330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003877 at pt 69 Maximum DWI gradient std dev = 0.009398064 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 1.06206 # 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 16 0 -2.005182 -0.270861 -0.238321 2 8 0 -1.767444 -1.364800 -1.135045 3 8 0 -1.648246 1.178808 -0.390570 4 6 0 1.965654 1.182239 -0.471172 5 6 0 0.802765 0.985118 0.360915 6 6 0 0.537402 -0.322965 0.882318 7 6 0 1.464692 -1.386211 0.567020 8 6 0 2.560785 -1.155005 -0.211974 9 6 0 2.820656 0.153377 -0.741753 10 1 0 2.141943 2.179129 -0.875003 11 1 0 1.254311 -2.379327 0.961547 12 1 0 3.259260 -1.956669 -0.453364 13 1 0 3.702437 0.295323 -1.362335 14 6 0 -0.179240 1.986621 0.485774 15 1 0 -0.110469 2.901117 -0.095738 16 1 0 -0.813111 2.067115 1.366379 17 6 0 -0.695364 -0.609271 1.501780 18 1 0 -1.180890 0.127193 2.134072 19 1 0 -0.895765 -1.618470 1.843729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434342 0.000000 3 O 1.500707 2.652997 0.000000 4 C 4.234767 4.567730 3.614800 0.000000 5 C 3.133868 3.790248 2.570933 1.443446 0.000000 6 C 2.779079 3.235350 2.941534 2.477393 1.432955 7 C 3.732641 3.652970 4.145683 2.815269 2.470593 8 C 4.650855 4.430535 4.816069 2.425711 2.828244 9 C 4.870537 4.848732 4.598470 1.364844 2.445313 10 H 4.858648 5.283026 3.949791 1.089930 2.178659 11 H 4.063201 3.815228 4.786792 3.904285 3.447338 12 H 5.531956 5.107127 5.823982 3.395066 3.918103 13 H 5.844731 5.720775 5.509508 2.144110 3.442892 14 C 2.992424 4.047403 1.891697 2.482609 1.408166 15 H 3.697528 4.692949 2.327667 2.721356 2.171078 16 H 3.076073 4.352691 2.138553 3.446902 2.189230 17 C 2.204109 2.945000 2.772400 3.766041 2.467395 18 H 2.542863 3.641046 2.774551 4.219141 2.795533 19 H 2.716945 3.114044 3.658290 4.624982 3.444185 6 7 8 9 10 6 C 0.000000 7 C 1.445605 0.000000 8 C 2.446190 1.364444 0.000000 9 C 2.842140 2.433487 1.435292 0.000000 10 H 3.452999 3.905093 3.425126 2.140579 0.000000 11 H 2.179188 1.089124 2.140792 3.430635 4.994030 12 H 3.444060 2.141747 1.090322 2.174359 4.304765 13 H 3.929147 3.399628 2.174891 1.087570 2.494266 14 C 2.450511 3.753013 4.226630 3.723839 2.697529 15 H 3.430894 4.615361 4.858110 4.069263 2.490357 16 H 2.787594 4.213410 4.925081 4.616370 3.710617 17 C 1.409048 2.478558 3.719849 4.239984 4.634068 18 H 2.173029 3.427119 4.598705 4.927821 4.930131 19 H 2.157919 2.693638 4.048265 4.861681 5.571439 11 12 13 14 15 11 H 0.000000 12 H 2.490067 0.000000 13 H 4.306681 2.468624 0.000000 14 C 4.619840 5.315524 4.619893 0.000000 15 H 5.555498 5.922926 4.788808 1.085905 0.000000 16 H 4.920260 6.007204 5.565545 1.087996 1.824021 17 C 2.688155 4.612712 5.325607 2.835014 3.900896 18 H 3.686143 5.545469 6.008328 2.679115 3.716519 19 H 2.445398 4.759752 5.923252 3.918435 4.980451 16 17 18 19 16 H 0.000000 17 C 2.682395 0.000000 18 H 2.118469 1.085315 0.000000 19 H 3.717289 1.084238 1.792466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962662 0.8254723 0.6975197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6152841630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000068 -0.000059 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125424569761E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.50D-07 Max=7.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.65D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.96D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.96D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.009148416 -0.003074654 0.017080791 2 8 0.002481842 0.001308854 0.000653565 3 8 0.023108945 0.014617901 0.011698501 4 6 -0.002679455 0.000261989 0.002276134 5 6 0.000868739 -0.005379726 -0.002743774 6 6 0.002610005 0.000380708 -0.004328233 7 6 -0.001188097 0.001659817 0.001628593 8 6 0.001311953 0.001838287 -0.000631346 9 6 0.000309341 -0.001704657 0.001096179 10 1 -0.000167308 -0.000038754 0.000105455 11 1 -0.000031661 0.000087933 0.000018507 12 1 -0.000063176 -0.000005718 0.000008068 13 1 -0.000049813 0.000121104 0.000039596 14 6 -0.022496300 -0.010148327 -0.013010066 15 1 -0.001395413 -0.000870894 -0.001206125 16 1 0.001063882 0.000531717 0.000703182 17 6 -0.013158268 0.000748830 -0.013346144 18 1 0.000652894 -0.000348894 0.000618216 19 1 -0.000326525 0.000014483 -0.000661099 ------------------------------------------------------------------- Cartesian Forces: Max 0.023108945 RMS 0.006632452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001613 at pt 71 Maximum DWI gradient std dev = 0.005976359 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 1.32761 # 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 16 0 -2.002257 -0.271959 -0.232729 2 8 0 -1.765798 -1.364017 -1.134641 3 8 0 -1.633015 1.188727 -0.382863 4 6 0 1.963346 1.182501 -0.469127 5 6 0 0.803573 0.980400 0.358457 6 6 0 0.539756 -0.322679 0.878503 7 6 0 1.463665 -1.384768 0.568468 8 6 0 2.561962 -1.153378 -0.212541 9 6 0 2.820942 0.151840 -0.740780 10 1 0 2.140276 2.178748 -0.873953 11 1 0 1.254020 -2.378460 0.961692 12 1 0 3.258597 -1.956813 -0.453336 13 1 0 3.701849 0.296571 -1.361985 14 6 0 -0.199038 1.977663 0.474185 15 1 0 -0.124561 2.892300 -0.107974 16 1 0 -0.802970 2.073067 1.375277 17 6 0 -0.706818 -0.608652 1.490158 18 1 0 -1.174342 0.124045 2.141028 19 1 0 -0.899051 -1.618324 1.837023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435949 0.000000 3 O 1.514095 2.664452 0.000000 4 C 4.230525 4.564448 3.597401 0.000000 5 C 3.128991 3.785142 2.555370 1.439033 0.000000 6 C 2.774750 3.233065 2.931949 2.471494 1.427607 7 C 3.727314 3.651088 4.137310 2.813744 2.464517 8 C 4.648591 4.429915 4.807525 2.424977 2.823293 9 C 4.868364 4.846765 4.587044 1.368038 2.442256 10 H 4.855688 5.279825 3.931798 1.089814 2.177532 11 H 4.057995 3.813530 4.782009 3.902670 3.442198 12 H 5.528470 5.104912 5.816120 3.396059 3.913230 13 H 5.842540 5.718777 5.496854 2.145801 3.439121 14 C 2.968522 4.026149 1.847495 2.489583 1.418857 15 H 3.681555 4.675889 2.291977 2.722719 2.175857 16 H 3.085955 4.363516 2.135904 3.442011 2.192903 17 C 2.181711 2.929435 2.756196 3.765210 2.467207 18 H 2.544992 3.646115 2.777400 4.216435 2.796971 19 H 2.704373 3.105916 3.653236 4.621284 3.440705 6 7 8 9 10 6 C 0.000000 7 C 1.441444 0.000000 8 C 2.443308 1.367397 0.000000 9 C 2.837438 2.432590 1.431678 0.000000 10 H 3.448173 3.903463 3.423207 2.142288 0.000000 11 H 2.177918 1.089036 2.142513 3.428713 4.992312 12 H 3.440390 2.143152 1.090316 2.172690 4.304697 13 H 3.924549 3.400444 2.173227 1.087585 2.493848 14 C 2.449666 3.752254 4.230618 3.732298 2.707452 15 H 3.427907 4.612304 4.857556 4.072659 2.495068 16 H 2.790931 4.212505 4.924823 4.615360 3.705793 17 C 1.417692 2.482512 3.725699 4.242702 4.632986 18 H 2.175239 3.421774 4.596854 4.926244 4.929361 19 H 2.160468 2.691878 4.049136 4.859722 5.568182 11 12 13 14 15 11 H 0.000000 12 H 2.489662 0.000000 13 H 4.306638 2.469788 0.000000 14 C 4.617883 5.319364 4.627582 0.000000 15 H 5.552079 5.922746 4.790800 1.086746 0.000000 16 H 4.921214 6.006670 5.562548 1.088946 1.825217 17 C 2.693767 4.617274 5.328273 2.824724 3.892264 18 H 3.681073 5.541808 6.006505 2.676842 3.717968 19 H 2.445347 4.758818 5.921888 3.908768 4.972784 16 17 18 19 16 H 0.000000 17 C 2.685900 0.000000 18 H 2.126729 1.085843 0.000000 19 H 3.721399 1.084761 1.789987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026271 0.8279911 0.6988512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8711835760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165708460627E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.81D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.011011404 -0.004602419 0.021527573 2 8 0.003208244 0.001461703 0.000782321 3 8 0.029425027 0.019683083 0.014865542 4 6 -0.003284075 0.000456043 0.003023507 5 6 0.001118766 -0.006445215 -0.003739852 6 6 0.003270388 0.000038713 -0.005404931 7 6 -0.001488287 0.002061641 0.002138887 8 6 0.001776144 0.002336004 -0.000833889 9 6 0.000443111 -0.002264598 0.001423929 10 1 -0.000202518 -0.000047547 0.000126338 11 1 -0.000032314 0.000100253 0.000014503 12 1 -0.000087779 -0.000017222 -0.000000649 13 1 -0.000073572 0.000150974 0.000031128 14 6 -0.028871221 -0.013137142 -0.016680953 15 1 -0.001646762 -0.001033596 -0.001411589 16 1 0.001385052 0.000731113 0.000835089 17 6 -0.016369714 0.000955258 -0.016635283 18 1 0.000819332 -0.000442294 0.000756555 19 1 -0.000401225 0.000015249 -0.000818227 ------------------------------------------------------------------- Cartesian Forces: Max 0.029425027 RMS 0.008459371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003247 at pt 27 Maximum DWI gradient std dev = 0.004637391 at pt 12 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.59317 # 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 16 0 -1.999465 -0.273212 -0.227163 2 8 0 -1.764118 -1.363287 -1.134242 3 8 0 -1.617783 1.199133 -0.375179 4 6 0 1.961112 1.182857 -0.467007 5 6 0 0.804338 0.976007 0.355798 6 6 0 0.542008 -0.322747 0.874770 7 6 0 1.462649 -1.383373 0.569962 8 6 0 2.563215 -1.151764 -0.213116 9 6 0 2.821260 0.150257 -0.739782 10 1 0 2.138685 2.178396 -0.872962 11 1 0 1.253817 -2.377705 0.961786 12 1 0 3.257886 -1.957013 -0.453377 13 1 0 3.701197 0.297804 -1.361770 14 6 0 -0.218972 1.968544 0.462541 15 1 0 -0.137651 2.884051 -0.119215 16 1 0 -0.792304 2.079356 1.383034 17 6 0 -0.717995 -0.608044 1.478769 18 1 0 -1.167913 0.120730 2.147373 19 1 0 -0.902350 -1.618240 1.830347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437513 0.000000 3 O 1.528199 2.676489 0.000000 4 C 4.226563 4.561293 3.580109 0.000000 5 C 3.124373 3.780144 2.539839 1.434545 0.000000 6 C 2.770523 3.230646 2.922874 2.465981 1.422994 7 C 3.722110 3.649211 4.129370 2.812349 2.458844 8 C 4.646515 4.429337 4.799346 2.424343 2.818637 9 C 4.866364 4.844802 4.575825 1.371321 2.439289 10 H 4.853012 5.276709 3.913795 1.089693 2.176252 11 H 4.052942 3.811865 4.777796 3.901194 3.437533 12 H 5.525043 5.102609 5.808573 3.397144 3.908614 13 H 5.840458 5.716701 5.484278 2.147514 3.435373 14 C 2.944710 4.004784 1.802897 2.496824 1.429577 15 H 3.666922 4.659995 2.257266 2.723936 2.180279 16 H 3.095893 4.374117 2.132491 3.436228 2.195874 17 C 2.159742 2.914206 2.740919 3.764436 2.467343 18 H 2.546584 3.650584 2.780037 4.213536 2.798395 19 H 2.691860 3.097811 3.648806 4.617726 3.437615 6 7 8 9 10 6 C 0.000000 7 C 1.437155 0.000000 8 C 2.440499 1.370437 0.000000 9 C 2.832931 2.431722 1.428014 0.000000 10 H 3.443785 3.901955 3.421343 2.144060 0.000000 11 H 2.176487 1.088959 2.144259 3.426777 4.990726 12 H 3.436683 2.144565 1.090285 2.171004 4.304680 13 H 3.920162 3.401330 2.171557 1.087626 2.493392 14 C 2.449294 3.751632 4.234784 3.740957 2.717748 15 H 3.425419 4.609429 4.857087 4.076013 2.499558 16 H 2.794427 4.211460 4.924158 4.613633 3.700003 17 C 1.426120 2.486418 3.731547 4.245387 4.632009 18 H 2.177159 3.416198 4.594830 4.924432 4.928489 19 H 2.162777 2.690159 4.050121 4.857820 5.565090 11 12 13 14 15 11 H 0.000000 12 H 2.489168 0.000000 13 H 4.306614 2.471012 0.000000 14 C 4.616085 5.323293 4.635430 0.000000 15 H 5.548948 5.922604 4.792637 1.087752 0.000000 16 H 4.922343 6.005724 5.558725 1.090090 1.825611 17 C 2.699447 4.621746 5.330899 2.814347 3.883952 18 H 3.675945 5.537925 6.004471 2.674615 3.719516 19 H 2.445454 4.757912 5.920599 3.899093 4.965499 16 17 18 19 16 H 0.000000 17 C 2.690132 0.000000 18 H 2.135770 1.086540 0.000000 19 H 3.726180 1.085399 1.787470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087344 0.8304505 0.7001030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1228352857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000026 -0.000042 -0.000021 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214992030096E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.57D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.16D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.012560017 -0.005980287 0.025490060 2 8 0.003895664 0.001691681 0.000939449 3 8 0.034757658 0.024189770 0.017497964 4 6 -0.003721217 0.000672297 0.003653662 5 6 0.001072180 -0.006998246 -0.004773703 6 6 0.003541286 -0.000565424 -0.006228651 7 6 -0.001684505 0.002319223 0.002575101 8 6 0.002190236 0.002706857 -0.000948770 9 6 0.000558581 -0.002672205 0.001733753 10 1 -0.000228563 -0.000050249 0.000142454 11 1 -0.000022344 0.000102384 0.000012368 12 1 -0.000107321 -0.000028892 -0.000008030 13 1 -0.000096624 0.000178832 0.000022446 14 6 -0.034158298 -0.015857554 -0.019850094 15 1 -0.001816954 -0.001149300 -0.001547153 16 1 0.001651003 0.000892956 0.000847023 17 6 -0.018822602 0.001070748 -0.019377574 18 1 0.000923199 -0.000529398 0.000801353 19 1 -0.000491397 0.000006806 -0.000981657 ------------------------------------------------------------------- Cartesian Forces: Max 0.034757658 RMS 0.010008532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005400 at pt 28 Maximum DWI gradient std dev = 0.003873383 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 1.85874 # 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 16 0 -1.996736 -0.274563 -0.221539 2 8 0 -1.762378 -1.362528 -1.133819 3 8 0 -1.602537 1.209902 -0.367522 4 6 0 1.958965 1.183289 -0.464850 5 6 0 0.804889 0.972009 0.352905 6 6 0 0.544002 -0.323202 0.871130 7 6 0 1.461684 -1.382057 0.571481 8 6 0 2.564517 -1.150190 -0.213652 9 6 0 2.821594 0.148703 -0.738746 10 1 0 2.137155 2.178094 -0.872001 11 1 0 1.253741 -2.377067 0.961869 12 1 0 3.257160 -1.957253 -0.453450 13 1 0 3.700493 0.299057 -1.361634 14 6 0 -0.238915 1.959193 0.450810 15 1 0 -0.149923 2.876226 -0.129682 16 1 0 -0.781403 2.085747 1.389401 17 6 0 -0.728877 -0.607477 1.467478 18 1 0 -1.161835 0.117264 2.152848 19 1 0 -0.905884 -1.618262 1.823417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439043 0.000000 3 O 1.542835 2.688895 0.000000 4 C 4.222807 4.558190 3.562931 0.000000 5 C 3.119781 3.775085 2.524145 1.430124 0.000000 6 C 2.766160 3.227910 2.914155 2.460991 1.419222 7 C 3.717000 3.647328 4.121823 2.811097 2.453728 8 C 4.644547 4.428749 4.791456 2.423823 2.814428 9 C 4.864459 4.842799 4.564743 1.374596 2.436520 10 H 4.850534 5.273605 3.895791 1.089569 2.174849 11 H 4.048035 3.810273 4.774092 3.899872 3.433456 12 H 5.521653 5.100232 5.801285 3.398299 3.904410 13 H 5.838431 5.714519 5.471748 2.149187 3.431768 14 C 2.920899 3.983192 1.758002 2.504223 1.440015 15 H 3.653303 4.644926 2.223351 2.725029 2.184170 16 H 3.105355 4.384011 2.127944 3.429620 2.197967 17 C 2.138008 2.899133 2.726422 3.763672 2.467689 18 H 2.547215 3.654123 2.782148 4.210481 2.799713 19 H 2.679054 3.089373 3.644730 4.614348 3.434917 6 7 8 9 10 6 C 0.000000 7 C 1.432865 0.000000 8 C 2.437856 1.373476 0.000000 9 C 2.828749 2.430900 1.424407 0.000000 10 H 3.439931 3.900586 3.419581 2.145843 0.000000 11 H 2.174931 1.088893 2.145975 3.424875 4.989288 12 H 3.433054 2.145942 1.090233 2.169369 4.304728 13 H 3.916105 3.402255 2.169935 1.087685 2.492899 14 C 2.449276 3.751073 4.238986 3.749617 2.728269 15 H 3.423375 4.606721 4.856672 4.079247 2.503828 16 H 2.797917 4.210237 4.923032 4.611153 3.693297 17 C 1.434107 2.490249 3.737269 4.247949 4.631058 18 H 2.178691 3.410504 4.592654 4.922399 4.927481 19 H 2.164763 2.688589 4.051225 4.856020 5.562165 11 12 13 14 15 11 H 0.000000 12 H 2.488585 0.000000 13 H 4.306611 2.472301 0.000000 14 C 4.614364 5.327173 4.643268 0.000000 15 H 5.546066 5.922462 4.794290 1.088962 0.000000 16 H 4.923546 6.004326 5.554084 1.091450 1.825167 17 C 2.705155 4.626050 5.333384 2.803832 3.875860 18 H 3.670849 5.533889 6.002239 2.672344 3.720992 19 H 2.445819 4.757097 5.919406 3.889355 4.958477 16 17 18 19 16 H 0.000000 17 C 2.694868 0.000000 18 H 2.145345 1.087399 0.000000 19 H 3.731427 1.086145 1.784962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147022 0.8328870 0.7013008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3761799890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000019 -0.000040 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271253534830E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.30D-04 Max=5.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.06D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.24D-09 Max=7.33D-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 16 0.013764223 -0.006996929 0.028742145 2 8 0.004504776 0.002041838 0.001132279 3 8 0.038496032 0.027554719 0.019282641 4 6 -0.003947164 0.000875334 0.004090333 5 6 0.000651158 -0.007027377 -0.005748401 6 6 0.003340432 -0.001330284 -0.006757814 7 6 -0.001737070 0.002393818 0.002884597 8 6 0.002500902 0.002903298 -0.000939514 9 6 0.000637608 -0.002847633 0.002005892 10 1 -0.000243255 -0.000045778 0.000155322 11 1 -0.000001181 0.000094586 0.000014972 12 1 -0.000117987 -0.000038195 -0.000011451 13 1 -0.000115563 0.000203509 0.000017664 14 6 -0.037697131 -0.018016670 -0.022182515 15 1 -0.001890636 -0.001210323 -0.001609596 16 1 0.001820742 0.000989597 0.000735990 17 6 -0.020319007 0.001069085 -0.021413942 18 1 0.000947875 -0.000600911 0.000745683 19 1 -0.000594752 -0.000011685 -0.001144286 ------------------------------------------------------------------- Cartesian Forces: Max 0.038496032 RMS 0.011120869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006571 at pt 28 Maximum DWI gradient std dev = 0.003253097 at pt 24 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.12432 # 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 16 0 -1.994004 -0.275970 -0.215768 2 8 0 -1.760546 -1.361661 -1.133344 3 8 0 -1.587305 1.220924 -0.359919 4 6 0 1.956909 1.183785 -0.462679 5 6 0 0.805093 0.968407 0.349746 6 6 0 0.545630 -0.324042 0.867553 7 6 0 1.460796 -1.380842 0.573014 8 6 0 2.565855 -1.148675 -0.214111 9 6 0 2.821933 0.147234 -0.737656 10 1 0 2.135677 2.177860 -0.871032 11 1 0 1.253829 -2.376549 0.961984 12 1 0 3.256450 -1.957514 -0.453521 13 1 0 3.699748 0.300359 -1.361521 14 6 0 -0.258731 1.949592 0.438980 15 1 0 -0.161458 2.868745 -0.139545 16 1 0 -0.770499 2.092057 1.394239 17 6 0 -0.739497 -0.606980 1.456140 18 1 0 -1.156267 0.113643 2.157294 19 1 0 -0.909819 -1.618428 1.816010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440546 0.000000 3 O 1.557843 2.701471 0.000000 4 C 4.219190 4.555059 3.545898 0.000000 5 C 3.114999 3.769785 2.508178 1.425869 0.000000 6 C 2.761455 3.224700 2.905687 2.456577 1.416287 7 C 3.711948 3.645418 4.114665 2.810000 2.449238 8 C 4.642621 4.428104 4.783827 2.423422 2.810739 9 C 4.862583 4.840707 4.553776 1.377795 2.434012 10 H 4.848187 5.270443 3.877829 1.089447 2.173369 11 H 4.043259 3.808786 4.770878 3.898713 3.430003 12 H 5.518277 5.097789 5.794238 3.399508 3.900692 13 H 5.836413 5.712196 5.459265 2.150778 3.428374 14 C 2.897066 3.961319 1.712981 2.511675 1.449969 15 H 3.640504 4.630449 2.190187 2.725983 2.187444 16 H 3.113943 4.392840 2.122055 3.422260 2.199102 17 C 2.116277 2.884010 2.712579 3.762887 2.468139 18 H 2.546571 3.656499 2.783564 4.207295 2.800854 19 H 2.665665 3.080318 3.640820 4.611177 3.432575 6 7 8 9 10 6 C 0.000000 7 C 1.428674 0.000000 8 C 2.435432 1.376453 0.000000 9 C 2.824952 2.430137 1.420934 0.000000 10 H 3.436632 3.899371 3.417957 2.147598 0.000000 11 H 2.173303 1.088836 2.147624 3.423040 4.988010 12 H 3.429579 2.147253 1.090164 2.167833 4.304854 13 H 3.912430 3.403199 2.168401 1.087756 2.492370 14 C 2.449506 3.750537 4.243121 3.758119 2.738874 15 H 3.421711 4.604176 4.856281 4.082277 2.507833 16 H 2.801273 4.208815 4.921423 4.607916 3.685740 17 C 1.441541 2.494006 3.742797 4.250337 4.630086 18 H 2.179783 3.404769 4.590339 4.920157 4.926322 19 H 2.166412 2.687249 4.052453 4.854354 5.559411 11 12 13 14 15 11 H 0.000000 12 H 2.487918 0.000000 13 H 4.306626 2.473655 0.000000 14 C 4.612685 5.330904 4.650950 0.000000 15 H 5.543420 5.922284 4.795701 1.090411 0.000000 16 H 4.924752 6.002463 5.548649 1.093034 1.823916 17 C 2.710887 4.630156 5.335670 2.793172 3.867946 18 H 3.665840 5.529749 5.999817 2.669996 3.722325 19 H 2.446524 4.756422 5.918324 3.879548 4.951663 16 17 18 19 16 H 0.000000 17 C 2.699925 0.000000 18 H 2.155270 1.088399 0.000000 19 H 3.736978 1.086988 1.782494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206341 0.8353315 0.7024643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6359044049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000019 -0.000040 -0.000068 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331837596644E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.58D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.92D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.52D-09 Max=6.46D-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 16 0.014615350 -0.007571973 0.031191677 2 8 0.005019060 0.002522024 0.001358695 3 8 0.040255678 0.029433596 0.020013869 4 6 -0.003971089 0.001039517 0.004308691 5 6 -0.000098635 -0.006666641 -0.006589536 6 6 0.002720523 -0.002121505 -0.007036624 7 6 -0.001647052 0.002287902 0.003049819 8 6 0.002686858 0.002925205 -0.000801123 9 6 0.000674617 -0.002776230 0.002233135 10 1 -0.000246334 -0.000034726 0.000167126 11 1 0.000029508 0.000079065 0.000024057 12 1 -0.000117695 -0.000042991 -0.000009255 13 1 -0.000128043 0.000224181 0.000019779 14 6 -0.039128750 -0.019346032 -0.023463666 15 1 -0.001861118 -0.001212417 -0.001603838 16 1 0.001878426 0.001012923 0.000531726 17 6 -0.020875664 0.000940184 -0.022707829 18 1 0.000896772 -0.000652549 0.000608250 19 1 -0.000702412 -0.000039533 -0.001294953 ------------------------------------------------------------------- Cartesian Forces: Max 0.040255678 RMS 0.011713454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007078 at pt 19 Maximum DWI gradient std dev = 0.002862589 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.38989 # 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 16 0 -1.991207 -0.277414 -0.209742 2 8 0 -1.758580 -1.360610 -1.132790 3 8 0 -1.572154 1.232102 -0.352425 4 6 0 1.954933 1.184339 -0.460503 5 6 0 0.804852 0.965143 0.346278 6 6 0 0.546820 -0.325253 0.863970 7 6 0 1.460006 -1.379748 0.574558 8 6 0 2.567225 -1.147224 -0.214461 9 6 0 2.822273 0.145892 -0.736488 10 1 0 2.134243 2.177711 -0.870011 11 1 0 1.254117 -2.376150 0.962173 12 1 0 3.255790 -1.957778 -0.453558 13 1 0 3.698973 0.301743 -1.361376 14 6 0 -0.278268 1.939784 0.427064 15 1 0 -0.172251 2.861580 -0.148947 16 1 0 -0.759759 2.098162 1.397496 17 6 0 -0.749940 -0.606588 1.444591 18 1 0 -1.151312 0.109837 2.160620 19 1 0 -0.914297 -1.618784 1.807927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442029 0.000000 3 O 1.573087 2.714016 0.000000 4 C 4.215640 4.551804 3.529066 0.000000 5 C 3.109831 3.764035 2.491909 1.421840 0.000000 6 C 2.756215 3.220851 2.897416 2.452729 1.414110 7 C 3.706904 3.643446 4.107925 2.809065 2.445374 8 C 4.640678 4.427353 4.776472 2.423143 2.807576 9 C 4.860682 4.838473 4.542944 1.380876 2.431777 10 H 4.845919 5.267148 3.859981 1.089328 2.171857 11 H 4.038589 3.807431 4.768171 3.897722 3.427157 12 H 5.514893 5.095279 5.787452 3.400761 3.897474 13 H 5.834366 5.709689 5.446864 2.152260 3.425218 14 C 2.873264 3.939171 1.668100 2.519059 1.459315 15 H 3.628440 4.616414 2.157853 2.726740 2.190080 16 H 3.121384 4.400353 2.114774 3.414203 2.199272 17 C 2.094258 2.868588 2.699275 3.762066 2.468604 18 H 2.544406 3.657532 2.784238 4.203998 2.801778 19 H 2.651414 3.070388 3.636956 4.608227 3.430535 6 7 8 9 10 6 C 0.000000 7 C 1.424650 0.000000 8 C 2.433246 1.379331 0.000000 9 C 2.821547 2.429442 1.417642 0.000000 10 H 3.433866 3.898319 3.416491 2.149302 0.000000 11 H 2.171656 1.088785 2.149181 3.421295 4.986900 12 H 3.426301 2.148483 1.090086 2.166429 4.305063 13 H 3.909138 3.404148 2.166973 1.087832 2.491802 14 C 2.449908 3.750019 4.247117 3.766331 2.749404 15 H 3.420375 4.601802 4.855875 4.085013 2.511479 16 H 2.804414 4.207189 4.919325 4.603933 3.677386 17 C 1.448397 2.497717 3.748109 4.252532 4.629062 18 H 2.180425 3.399034 4.587889 4.917713 4.925007 19 H 2.167750 2.686196 4.053815 4.852843 5.556827 11 12 13 14 15 11 H 0.000000 12 H 2.487172 0.000000 13 H 4.306659 2.475071 0.000000 14 C 4.611055 5.334421 4.658341 0.000000 15 H 5.541022 5.922031 4.796783 1.092124 0.000000 16 H 4.925919 6.000140 5.542454 1.094832 1.821938 17 C 2.716674 4.634064 5.337728 2.782417 3.860217 18 H 3.660941 5.525531 5.997211 2.667607 3.723540 19 H 2.447636 4.755928 5.917361 3.869718 4.945063 16 17 18 19 16 H 0.000000 17 C 2.705178 0.000000 18 H 2.165435 1.089523 0.000000 19 H 3.742730 1.087919 1.780084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266275 0.8378121 0.7036078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9056579386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.393805920846E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.015090483 -0.007722242 0.032818731 2 8 0.005438801 0.003117236 0.001608628 3 8 0.039812174 0.029662917 0.019560175 4 6 -0.003828754 0.001148538 0.004317082 5 6 -0.001054731 -0.006094783 -0.007250236 6 6 0.001799495 -0.002827101 -0.007143289 7 6 -0.001440787 0.002029014 0.003075754 8 6 0.002749812 0.002800917 -0.000547712 9 6 0.000672280 -0.002486313 0.002416482 10 1 -0.000238633 -0.000018531 0.000179946 11 1 0.000066805 0.000058641 0.000040500 12 1 -0.000105662 -0.000041685 -0.000000439 13 1 -0.000132498 0.000240321 0.000030592 14 6 -0.038297993 -0.019607800 -0.023561666 15 1 -0.001728429 -0.001153470 -0.001538022 16 1 0.001828846 0.000969714 0.000279410 17 6 -0.020613711 0.000685185 -0.023282532 18 1 0.000785071 -0.000684610 0.000418405 19 1 -0.000802568 -0.000075951 -0.001421806 ------------------------------------------------------------------- Cartesian Forces: Max 0.039812174 RMS 0.011753559 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= -0.0024690820 Current lowest Hessian eigenvalue = 0.0002368232 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007295 at pt 19 Maximum DWI gradient std dev = 0.002621442 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.65546 # 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 16 0 -1.988282 -0.278888 -0.203319 2 8 0 -1.756415 -1.359283 -1.132122 3 8 0 -1.557205 1.243345 -0.345143 4 6 0 1.953016 1.184947 -0.458315 5 6 0 0.804084 0.962122 0.342429 6 6 0 0.547508 -0.326831 0.860271 7 6 0 1.459325 -1.378790 0.576124 8 6 0 2.568634 -1.145829 -0.214663 9 6 0 2.822611 0.144713 -0.735205 10 1 0 2.132846 2.177668 -0.868874 11 1 0 1.254651 -2.375873 0.962492 12 1 0 3.255221 -1.958016 -0.453517 13 1 0 3.698181 0.303248 -1.361133 14 6 0 -0.297319 1.929882 0.415095 15 1 0 -0.182218 2.854750 -0.158016 16 1 0 -0.749270 2.103999 1.399187 17 6 0 -0.760341 -0.606345 1.432612 18 1 0 -1.147041 0.105770 2.162765 19 1 0 -0.919457 -1.619394 1.798942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443500 0.000000 3 O 1.588438 2.726298 0.000000 4 C 4.212086 4.548297 3.512530 0.000000 5 C 3.104071 3.757577 2.475384 1.418058 0.000000 6 C 2.750228 3.216155 2.889341 2.449407 1.412583 7 C 3.701798 3.641355 4.101680 2.808298 2.442094 8 C 4.638664 4.426438 4.769458 2.422988 2.804897 9 C 4.858707 4.836014 4.532320 1.383817 2.429795 10 H 4.843689 5.263618 3.842359 1.089216 2.170349 11 H 4.033991 3.806230 4.766045 3.896902 3.424865 12 H 5.511478 5.092689 5.780995 3.402054 3.894716 13 H 5.832262 5.706932 5.434620 2.153619 3.422286 14 C 2.849642 3.916817 1.623763 2.526219 1.467967 15 H 3.617127 4.602723 2.126553 2.727205 2.192094 16 H 3.127512 4.406381 2.106222 3.405484 2.198528 17 C 2.071555 2.852533 2.686403 3.761201 2.469010 18 H 2.540473 3.657048 2.784226 4.200599 2.802471 19 H 2.635981 3.059296 3.633057 4.605501 3.428739 6 7 8 9 10 6 C 0.000000 7 C 1.420833 0.000000 8 C 2.431294 1.382093 0.000000 9 C 2.818508 2.428825 1.414555 0.000000 10 H 3.431581 3.897440 3.415192 2.150941 0.000000 11 H 2.170041 1.088736 2.150640 3.419653 4.985966 12 H 3.423231 2.149629 1.090000 2.165171 4.305360 13 H 3.906197 3.405098 2.165663 1.087908 2.491193 14 C 2.450442 3.749538 4.250916 3.774120 2.759652 15 H 3.419337 4.599617 4.855412 4.087352 2.514613 16 H 2.807312 4.205371 4.916745 4.599213 3.668259 17 C 1.454706 2.501431 3.753216 4.254534 4.627969 18 H 2.180626 3.393300 4.585292 4.915066 4.923540 19 H 2.168827 2.685475 4.055323 4.851499 5.554410 11 12 13 14 15 11 H 0.000000 12 H 2.486356 0.000000 13 H 4.306711 2.476549 0.000000 14 C 4.609532 5.337675 4.665292 0.000000 15 H 5.538912 5.921657 4.797411 1.094114 0.000000 16 H 4.927034 5.997368 5.535512 1.096819 1.819356 17 C 2.722579 4.637804 5.339549 2.771674 3.852727 18 H 3.656137 5.521236 5.994416 2.665288 3.724755 19 H 2.449215 4.755646 5.916520 3.859980 4.938742 16 17 18 19 16 H 0.000000 17 C 2.710573 0.000000 18 H 2.175820 1.090765 0.000000 19 H 3.748657 1.088937 1.777739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327829 0.8403580 0.7047412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1883771659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000026 -0.000045 -0.000129 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454138718996E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.34D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.015132692 -0.007513130 0.033616794 2 8 0.005773247 0.003797858 0.001865355 3 8 0.037038455 0.028188649 0.017837445 4 6 -0.003557920 0.001191514 0.004135247 5 6 -0.002066220 -0.005466573 -0.007700824 6 6 0.000703437 -0.003378271 -0.007152172 7 6 -0.001154024 0.001653137 0.002975533 8 6 0.002702411 0.002568074 -0.000199972 9 6 0.000638398 -0.002024713 0.002559157 10 1 -0.000221173 0.000001242 0.000195388 11 1 0.000107414 0.000036170 0.000064507 12 1 -0.000081687 -0.000033060 0.000015946 13 1 -0.000127730 0.000251424 0.000051181 14 6 -0.035162597 -0.018604112 -0.022394600 15 1 -0.001497746 -0.001033354 -0.001420662 16 1 0.001688928 0.000874992 0.000026204 17 6 -0.019665225 0.000310556 -0.023166644 18 1 0.000632028 -0.000700264 0.000206100 19 1 -0.000882688 -0.000120140 -0.001513984 ------------------------------------------------------------------- Cartesian Forces: Max 0.037038455 RMS 0.011237241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007422 at pt 29 Maximum DWI gradient std dev = 0.002555984 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.92102 # 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 16 0 -1.985162 -0.280408 -0.196289 2 8 0 -1.753948 -1.357551 -1.131295 3 8 0 -1.542672 1.254549 -0.338248 4 6 0 1.951125 1.185606 -0.456101 5 6 0 0.802700 0.959206 0.338077 6 6 0 0.547611 -0.328802 0.856281 7 6 0 1.458763 -1.377988 0.577728 8 6 0 2.570105 -1.144473 -0.214664 9 6 0 2.822951 0.143733 -0.733748 10 1 0 2.131478 2.177758 -0.867528 11 1 0 1.255501 -2.375722 0.963022 12 1 0 3.254804 -1.958186 -0.453334 13 1 0 3.697393 0.304933 -1.360700 14 6 0 -0.315570 1.920097 0.403149 15 1 0 -0.191177 2.848330 -0.166881 16 1 0 -0.739043 2.109564 1.399372 17 6 0 -0.770896 -0.606322 1.419903 18 1 0 -1.143515 0.101299 2.163665 19 1 0 -0.925473 -1.620368 1.788740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444968 0.000000 3 O 1.603759 2.737997 0.000000 4 C 4.208450 4.544348 3.496464 0.000000 5 C 3.097477 3.750049 2.458742 1.414515 0.000000 6 C 2.743206 3.210289 2.881524 2.446555 1.411585 7 C 3.696539 3.639051 4.096080 2.807710 2.439329 8 C 4.636529 4.425274 4.762931 2.422952 2.802625 9 C 4.856615 4.833208 4.522057 1.386603 2.428007 10 H 4.841473 5.259707 3.825157 1.089112 2.168871 11 H 4.029421 3.805209 4.764655 3.896263 3.423059 12 H 5.508017 5.089989 5.775005 3.403383 3.892341 13 H 5.830086 5.703823 5.422679 2.154840 3.419526 14 C 2.826497 3.894410 1.580634 2.532922 1.475830 15 H 3.606695 4.589312 2.096674 2.727225 2.193528 16 H 3.132238 4.410804 2.096710 3.396098 2.196963 17 C 2.047617 2.835374 2.673868 3.760292 2.469298 18 H 2.534453 3.654809 2.783681 4.197105 2.802950 19 H 2.618926 3.046645 3.629072 4.603001 3.427129 6 7 8 9 10 6 C 0.000000 7 C 1.417244 0.000000 8 C 2.429553 1.384737 0.000000 9 C 2.815786 2.428294 1.411684 0.000000 10 H 3.429722 3.896747 3.414066 2.152508 0.000000 11 H 2.168498 1.088688 2.152000 3.418126 4.985222 12 H 3.420362 2.150694 1.089911 2.164069 4.305747 13 H 3.903556 3.406052 2.164475 1.087981 2.490538 14 C 2.451114 3.749147 4.254457 3.781312 2.769305 15 H 3.418602 4.597663 4.854837 4.089151 2.517002 16 H 2.809993 4.203388 4.913689 4.593745 3.658330 17 C 1.460530 2.505216 3.758152 4.256352 4.626793 18 H 2.180400 3.387526 4.582507 4.912194 4.921929 19 H 2.169700 2.685122 4.056991 4.850328 5.552159 11 12 13 14 15 11 H 0.000000 12 H 2.485481 0.000000 13 H 4.306790 2.478086 0.000000 14 C 4.608230 5.340620 4.671594 0.000000 15 H 5.537173 5.921102 4.797400 1.096369 0.000000 16 H 4.928123 5.994158 5.527807 1.098948 1.816337 17 C 2.728699 4.641424 5.341137 2.761142 3.845592 18 H 3.651363 5.516826 5.991410 2.663256 3.726201 19 H 2.451330 4.755601 5.915797 3.850551 4.932840 16 17 18 19 16 H 0.000000 17 C 2.716151 0.000000 18 H 2.186520 1.092133 0.000000 19 H 3.754831 1.090057 1.775457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392168 0.8430037 0.7058697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4864162938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000029 -0.000049 -0.000162 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509871473415E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.57D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.49D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.014638817 -0.007021007 0.033547462 2 8 0.006034141 0.004524525 0.002104670 3 8 0.031908378 0.025043987 0.014821493 4 6 -0.003183925 0.001158928 0.003779842 5 6 -0.002980386 -0.004884907 -0.007914383 6 6 -0.000456865 -0.003745276 -0.007117081 7 6 -0.000823212 0.001194940 0.002760030 8 6 0.002560403 0.002263080 0.000221921 9 6 0.000584759 -0.001443301 0.002661975 10 1 -0.000194577 0.000023095 0.000214405 11 1 0.000147965 0.000014154 0.000095766 12 1 -0.000045501 -0.000016143 0.000041405 13 1 -0.000112235 0.000256664 0.000082316 14 6 -0.029785173 -0.016208524 -0.019937304 15 1 -0.001179725 -0.000855324 -0.001259284 16 1 0.001480667 0.000747242 -0.000186582 17 6 -0.018121319 -0.000176267 -0.022354220 18 1 0.000457426 -0.000704124 -0.000001611 19 1 -0.000929636 -0.000171745 -0.001560822 ------------------------------------------------------------------- Cartesian Forces: Max 0.033547462 RMS 0.010189936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007426 at pt 29 Maximum DWI gradient std dev = 0.002774899 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 3.18653 # 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 16 0 -1.981770 -0.282010 -0.188330 2 8 0 -1.750999 -1.355206 -1.130238 3 8 0 -1.528953 1.265555 -0.332056 4 6 0 1.949225 1.186316 -0.453838 5 6 0 0.800586 0.956207 0.333018 6 6 0 0.546984 -0.331250 0.851722 7 6 0 1.458336 -1.377378 0.579397 8 6 0 2.571679 -1.143125 -0.214375 9 6 0 2.823306 0.143005 -0.732019 10 1 0 2.130142 2.178032 -0.865818 11 1 0 1.256775 -2.375708 0.963898 12 1 0 3.254651 -1.958217 -0.452884 13 1 0 3.696656 0.306886 -1.359921 14 6 0 -0.332468 1.910816 0.391374 15 1 0 -0.198777 2.842481 -0.175678 16 1 0 -0.729018 2.114922 1.398132 17 6 0 -0.781866 -0.606642 1.406039 18 1 0 -1.140812 0.096156 2.163210 19 1 0 -0.932579 -1.621901 1.776848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446442 0.000000 3 O 1.618844 2.748596 0.000000 4 C 4.204663 4.539659 3.481211 0.000000 5 C 3.089739 3.740899 2.442288 1.411193 0.000000 6 C 2.734726 3.202713 2.874131 2.444131 1.410997 7 C 3.691011 3.636368 4.091422 2.807325 2.436998 8 C 4.634231 4.423723 4.757181 2.423033 2.800644 9 C 4.854378 4.829853 4.512455 1.389209 2.426314 10 H 4.839278 5.255182 3.808739 1.089017 2.167437 11 H 4.024844 3.804409 4.764302 3.895828 3.421663 12 H 5.504521 5.087136 5.769763 3.404735 3.890237 13 H 5.827859 5.700197 5.411335 2.155899 3.416853 14 C 2.804413 3.872264 1.539899 2.538781 1.482732 15 H 3.597453 4.576150 2.068942 2.726568 2.194431 16 H 3.135527 4.413489 2.086833 3.386013 2.194715 17 C 2.021674 2.816428 2.661622 3.759348 2.469417 18 H 2.525858 3.650422 2.782894 4.193533 2.803269 19 H 2.599622 3.031846 3.624988 4.600743 3.425660 6 7 8 9 10 6 C 0.000000 7 C 1.413898 0.000000 8 C 2.427982 1.387257 0.000000 9 C 2.813325 2.427864 1.409043 0.000000 10 H 3.428240 3.896269 3.413124 2.154000 0.000000 11 H 2.167071 1.088637 2.153268 3.416734 4.984694 12 H 3.417671 2.151679 1.089821 2.163124 4.306227 13 H 3.901156 3.407019 2.163418 1.088052 2.489838 14 C 2.451982 3.748940 4.257647 3.787622 2.777838 15 H 3.418228 4.596018 4.854069 4.090193 2.518263 16 H 2.812561 4.201310 4.910158 4.587484 3.647498 17 C 1.465929 2.509158 3.762954 4.257996 4.625530 18 H 2.179755 3.381617 4.579446 4.909051 4.920199 19 H 2.170425 2.685173 4.058821 4.849328 5.550084 11 12 13 14 15 11 H 0.000000 12 H 2.484568 0.000000 13 H 4.306909 2.479672 0.000000 14 C 4.607360 5.343183 4.676908 0.000000 15 H 5.535952 5.920279 4.796465 1.098828 0.000000 16 H 4.929269 5.990520 5.519279 1.101123 1.813112 17 C 2.735167 4.644977 5.342492 2.751199 3.839046 18 H 3.646489 5.512213 5.988151 2.661919 3.728288 19 H 2.454055 4.755808 5.915180 3.841843 4.927629 16 17 18 19 16 H 0.000000 17 C 2.722088 0.000000 18 H 2.197803 1.093652 0.000000 19 H 3.761477 1.091313 1.773233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460726 0.8457900 0.7069902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8009771511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000028 -0.000053 -0.000196 Rot= 1.000000 -0.000001 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558323206409E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-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 16 0.013446345 -0.006306066 0.032499261 2 8 0.006229927 0.005244764 0.002290108 3 8 0.024622623 0.020412455 0.010633991 4 6 -0.002715492 0.001041052 0.003258843 5 6 -0.003651005 -0.004395230 -0.007853013 6 6 -0.001580159 -0.003923149 -0.007065985 7 6 -0.000485117 0.000685511 0.002432108 8 6 0.002340930 0.001918074 0.000698959 9 6 0.000530001 -0.000798824 0.002719444 10 1 -0.000158697 0.000045429 0.000236707 11 1 0.000184746 -0.000005300 0.000133014 12 1 0.000003611 0.000009794 0.000078570 13 1 -0.000083554 0.000254386 0.000124648 14 6 -0.022460137 -0.012457829 -0.016298086 15 1 -0.000795063 -0.000629766 -0.001061391 16 1 0.001226812 0.000606279 -0.000328077 17 6 -0.016009842 -0.000769556 -0.020771530 18 1 0.000281935 -0.000701028 -0.000178265 19 1 -0.000927865 -0.000230996 -0.001549306 ------------------------------------------------------------------- Cartesian Forces: Max 0.032499261 RMS 0.008697734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007045 at pt 29 Maximum DWI gradient std dev = 0.003396285 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 3.45191 # 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 16 0 -1.978069 -0.283744 -0.178984 2 8 0 -1.747258 -1.351902 -1.128854 3 8 0 -1.516834 1.276053 -0.327151 4 6 0 1.947295 1.187060 -0.451527 5 6 0 0.797578 0.952870 0.326951 6 6 0 0.545365 -0.334344 0.846144 7 6 0 1.458068 -1.377042 0.581149 8 6 0 2.573425 -1.141742 -0.213623 9 6 0 2.823711 0.142620 -0.729863 10 1 0 2.128878 2.178572 -0.863490 11 1 0 1.258657 -2.375858 0.965347 12 1 0 3.254992 -1.957963 -0.451901 13 1 0 3.696099 0.309228 -1.358503 14 6 0 -0.346996 1.902755 0.380077 15 1 0 -0.204358 2.837524 -0.184523 16 1 0 -0.719116 2.120211 1.395554 17 6 0 -0.793502 -0.607549 1.390527 18 1 0 -1.139041 0.089862 2.161261 19 1 0 -0.941022 -1.624366 1.762607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447926 0.000000 3 O 1.633296 2.757167 0.000000 4 C 4.200717 4.533742 3.467504 0.000000 5 C 3.080487 3.729281 2.426686 1.408092 0.000000 6 C 2.724182 3.192517 2.867519 2.442136 1.410706 7 C 3.685124 3.633023 4.088272 2.807202 2.435026 8 C 4.631788 4.421552 4.752772 2.423212 2.798795 9 C 4.852045 4.825614 4.504130 1.391557 2.424577 10 H 4.837206 5.249676 3.793866 1.088936 2.166069 11 H 4.020302 3.803905 4.765538 3.895656 3.420610 12 H 5.501129 5.084101 5.765826 3.406059 3.888244 13 H 5.825724 5.695808 5.401214 2.156736 3.414155 14 C 2.784551 3.851026 1.503812 2.543139 1.488339 15 H 3.590041 4.563288 2.044781 2.724873 2.194858 16 H 3.137376 4.414214 2.077660 3.375238 2.192022 17 C 1.992841 2.794816 2.649827 3.758425 2.469340 18 H 2.514020 3.643278 2.782440 4.189985 2.803564 19 H 2.577307 3.014100 3.620922 4.598791 3.424322 6 7 8 9 10 6 C 0.000000 7 C 1.410840 0.000000 8 C 2.426526 1.389622 0.000000 9 C 2.811077 2.427572 1.406674 0.000000 10 H 3.427114 3.896070 3.412394 2.155400 0.000000 11 H 2.165819 1.088580 2.154443 3.415532 4.984452 12 H 3.415134 2.152579 1.089737 2.162340 4.306792 13 H 3.898946 3.408011 2.162512 1.088121 2.489110 14 C 2.453189 3.749100 4.260317 3.792549 2.784329 15 H 3.418348 4.594831 4.852987 4.090122 2.517777 16 H 2.815245 4.199306 4.906182 4.580381 3.635624 17 C 1.470905 2.513321 3.767607 4.259465 4.624216 18 H 2.178694 3.375431 4.575951 4.905587 4.918448 19 H 2.171038 2.685637 4.060757 4.848490 5.548244 11 12 13 14 15 11 H 0.000000 12 H 2.483662 0.000000 13 H 4.307097 2.481261 0.000000 14 C 4.607297 5.345245 4.680663 0.000000 15 H 5.535518 5.919061 4.794171 1.101323 0.000000 16 H 4.930649 5.986496 5.509865 1.103156 1.810016 17 C 2.742089 4.648491 5.343610 2.742627 3.833588 18 H 3.641283 5.507243 5.984600 2.662055 3.731753 19 H 2.457428 4.756245 5.914643 3.834689 4.923662 16 17 18 19 16 H 0.000000 17 C 2.728779 0.000000 18 H 2.210195 1.095358 0.000000 19 H 3.769062 1.092759 1.771077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534976 0.8487473 0.7080780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1290997652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000017 -0.000058 -0.000229 Rot= 1.000000 -0.000009 0.000021 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.597617814892E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.011332249 -0.005388055 0.030256252 2 8 0.006357479 0.005879036 0.002362446 3 8 0.015957318 0.014829606 0.005762112 4 6 -0.002152652 0.000831376 0.002579450 5 6 -0.003944221 -0.003981615 -0.007463918 6 6 -0.002542199 -0.003916227 -0.006992648 7 6 -0.000183248 0.000158933 0.001985998 8 6 0.002069524 0.001563727 0.001205009 9 6 0.000506710 -0.000167292 0.002716603 10 1 -0.000113061 0.000065461 0.000259240 11 1 0.000212677 -0.000020408 0.000172157 12 1 0.000066421 0.000044407 0.000131400 13 1 -0.000038027 0.000241579 0.000178046 14 6 -0.014062432 -0.007776372 -0.011917454 15 1 -0.000387528 -0.000383447 -0.000839997 16 1 0.000950250 0.000472919 -0.000383919 17 6 -0.013304246 -0.001460177 -0.018256984 18 1 0.000132056 -0.000695415 -0.000292637 19 1 -0.000857070 -0.000298035 -0.001461157 ------------------------------------------------------------------- Cartesian Forces: Max 0.030256252 RMS 0.006970679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005884 at pt 33 Maximum DWI gradient std dev = 0.004406828 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26503 NET REACTION COORDINATE UP TO THIS POINT = 3.71694 # 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 16 0 -1.974243 -0.285619 -0.167844 2 8 0 -1.742271 -1.347137 -1.127054 3 8 0 -1.507687 1.285453 -0.324446 4 6 0 1.945392 1.187775 -0.449271 5 6 0 0.793549 0.948919 0.319574 6 6 0 0.542394 -0.338311 0.838929 7 6 0 1.457991 -1.377140 0.582918 8 6 0 2.575434 -1.140285 -0.212114 9 6 0 2.824261 0.142716 -0.727072 10 1 0 2.127841 2.179490 -0.860198 11 1 0 1.261384 -2.376216 0.967697 12 1 0 3.256302 -1.957159 -0.449829 13 1 0 3.696058 0.312063 -1.355918 14 6 0 -0.357531 1.897085 0.369800 15 1 0 -0.206889 2.833989 -0.193418 16 1 0 -0.709438 2.125626 1.391737 17 6 0 -0.805683 -0.609499 1.373303 18 1 0 -1.138216 0.081685 2.157908 19 1 0 -0.950686 -1.628419 1.745538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.449384 0.000000 3 O 1.646350 2.762199 0.000000 4 C 4.196860 4.525928 3.456715 0.000000 5 C 3.069582 3.714161 2.413236 1.405317 0.000000 6 C 2.711057 3.178445 2.862322 2.440656 1.410592 7 C 3.679034 3.628579 4.087537 2.807447 2.433389 8 C 4.629468 4.418425 4.750653 2.423439 2.796887 9 C 4.849933 4.820049 4.498193 1.393461 2.422648 10 H 4.835619 5.242717 3.781983 1.088874 2.164832 11 H 4.016134 3.803804 4.769194 3.895856 3.419862 12 H 5.498378 5.080993 5.764187 3.407212 3.886183 13 H 5.824179 5.690408 5.393551 2.157246 3.411366 14 C 2.768937 3.831847 1.476120 2.545084 1.492155 15 H 3.585548 4.550923 2.026625 2.721727 2.194887 16 H 3.137854 4.412612 2.070840 3.364075 2.189325 17 C 1.961011 2.770034 2.639319 3.757710 2.469120 18 H 2.498595 3.632821 2.783460 4.186819 2.804155 19 H 2.551825 2.992910 3.617421 4.597325 3.423215 6 7 8 9 10 6 C 0.000000 7 C 1.408199 0.000000 8 C 2.425099 1.391709 0.000000 9 C 2.809032 2.427494 1.404702 0.000000 10 H 3.426367 3.896266 3.411928 2.156657 0.000000 11 H 2.164852 1.088514 2.155506 3.414651 4.984616 12 H 3.412750 2.153348 1.089666 2.161711 4.307399 13 H 3.896913 3.409022 2.161804 1.088189 2.488438 14 C 2.454983 3.749945 4.262221 3.795358 2.787422 15 H 3.419160 4.594359 4.851446 4.088473 2.514742 16 H 2.818451 4.197774 4.901928 4.572561 3.622743 17 C 1.475266 2.517579 3.771900 4.260739 4.623045 18 H 2.177280 3.368835 4.571806 4.901842 4.916998 19 H 2.171545 2.686364 4.062536 4.847777 5.546833 11 12 13 14 15 11 H 0.000000 12 H 2.482879 0.000000 13 H 4.307397 2.482690 0.000000 14 C 4.608629 5.346660 4.682092 0.000000 15 H 5.536267 5.917308 4.790043 1.103493 0.000000 16 H 4.932599 5.982273 5.499729 1.104729 1.807499 17 C 2.749285 4.651851 5.344492 2.736937 3.830246 18 H 3.635375 5.501723 5.980823 2.665047 3.737818 19 H 2.461197 4.756727 5.914112 3.830622 4.921979 16 17 18 19 16 H 0.000000 17 C 2.736880 0.000000 18 H 2.224537 1.097232 0.000000 19 H 3.778390 1.094432 1.769088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614834 0.8518150 0.7090534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4551103024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000018 -0.000064 -0.000246 Rot= 1.000000 -0.000022 0.000038 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627562661356E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.05D-09 Max=5.70D-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 16 0.008133270 -0.004235244 0.026588660 2 8 0.006386561 0.006307398 0.002234835 3 8 0.007764075 0.009464991 0.001357240 4 6 -0.001524636 0.000543915 0.001789724 5 6 -0.003783323 -0.003565966 -0.006722745 6 6 -0.003145429 -0.003727576 -0.006831191 7 6 0.000026531 -0.000328046 0.001422121 8 6 0.001802048 0.001234570 0.001682868 9 6 0.000566993 0.000331957 0.002633774 10 1 -0.000059726 0.000077434 0.000272292 11 1 0.000223846 -0.000029872 0.000201596 12 1 0.000140570 0.000083270 0.000202396 13 1 0.000026544 0.000214854 0.000238648 14 6 -0.006510393 -0.003306454 -0.007829924 15 1 -0.000042670 -0.000171346 -0.000627297 16 1 0.000680271 0.000367654 -0.000368022 17 6 -0.010032960 -0.002204151 -0.014661530 18 1 0.000046048 -0.000688792 -0.000305539 19 1 -0.000697620 -0.000368596 -0.001277906 ------------------------------------------------------------------- Cartesian Forces: Max 0.026588660 RMS 0.005353076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003943 at pt 33 Maximum DWI gradient std dev = 0.004979148 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26439 NET REACTION COORDINATE UP TO THIS POINT = 3.98132 # 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 16 0 -1.971026 -0.287461 -0.155181 2 8 0 -1.735640 -1.340470 -1.124918 3 8 0 -1.502770 1.293151 -0.324578 4 6 0 1.943708 1.188311 -0.447352 5 6 0 0.788639 0.944274 0.310912 6 6 0 0.537949 -0.343236 0.829650 7 6 0 1.458101 -1.377879 0.584438 8 6 0 2.577818 -1.138758 -0.209508 9 6 0 2.825174 0.143364 -0.723505 10 1 0 2.127337 2.180797 -0.855779 11 1 0 1.265019 -2.376833 0.971107 12 1 0 3.259306 -1.955481 -0.445769 13 1 0 3.697186 0.315308 -1.351461 14 6 0 -0.363004 1.894695 0.360866 15 1 0 -0.205767 2.832211 -0.202347 16 1 0 -0.700449 2.131336 1.386763 17 6 0 -0.817240 -0.613107 1.355861 18 1 0 -1.137719 0.070901 2.154247 19 1 0 -0.960257 -1.634853 1.726457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450732 0.000000 3 O 1.657195 2.762378 0.000000 4 C 4.193854 4.515688 3.450258 0.000000 5 C 3.057804 3.695084 2.403356 1.403106 0.000000 6 C 2.695916 3.159750 2.859116 2.439781 1.410538 7 C 3.673549 3.622607 4.089924 2.808156 2.432158 8 C 4.628136 4.414135 4.751698 2.423616 2.794821 9 C 4.848932 4.812891 4.495805 1.394689 2.420528 10 H 4.835258 5.233961 3.774622 1.088834 2.163855 11 H 4.013227 3.804119 4.775797 3.896524 3.419437 12 H 5.497555 5.078284 5.765906 3.407965 3.883986 13 H 5.824349 5.684058 5.389825 2.157366 3.408626 14 C 2.759320 3.815492 1.459711 2.544231 1.494013 15 H 3.584790 4.539044 2.016399 2.717108 2.194671 16 H 3.137281 4.408355 2.067598 3.353333 2.187224 17 C 1.928864 2.743498 2.632042 3.757595 2.469048 18 H 2.481186 3.619724 2.787783 4.184749 2.805623 19 H 2.525408 2.969549 3.615837 4.596599 3.422617 6 7 8 9 10 6 C 0.000000 7 C 1.406163 0.000000 8 C 2.423586 1.393304 0.000000 9 C 2.807217 2.427712 1.403287 0.000000 10 H 3.426013 3.896957 3.411751 2.157685 0.000000 11 H 2.164291 1.088440 2.156414 3.414262 4.985287 12 H 3.410544 2.153901 1.089624 2.161194 4.307929 13 H 3.895086 3.409998 2.161330 1.088254 2.488005 14 C 2.457602 3.751819 4.263284 3.795721 2.786373 15 H 3.420760 4.594818 4.849432 4.085108 2.508922 16 H 2.822678 4.197339 4.897819 4.564568 3.609407 17 C 1.478603 2.521338 3.775329 4.261829 4.622530 18 H 2.175760 3.361778 4.566818 4.898085 4.916555 19 H 2.171903 2.686764 4.063502 4.847047 5.546203 11 12 13 14 15 11 H 0.000000 12 H 2.482389 0.000000 13 H 4.307827 2.483646 0.000000 14 C 4.611811 5.347489 4.680989 0.000000 15 H 5.538442 5.915064 4.784172 1.104929 0.000000 16 H 4.935526 5.978286 5.489537 1.105592 1.805881 17 C 2.755824 4.654682 5.345239 2.735948 3.830421 18 H 3.628274 5.495465 5.977125 2.672569 3.747920 19 H 2.464334 4.756688 5.913416 3.831352 4.923841 16 17 18 19 16 H 0.000000 17 C 2.747100 0.000000 18 H 2.241791 1.099088 0.000000 19 H 3.790392 1.096249 1.767511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696109 0.8547161 0.7097708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7458995253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000094 -0.000080 -0.000222 Rot= 1.000000 -0.000035 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649900789648E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.81D-09 Max=5.87D-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 16 0.004163294 -0.002839038 0.021707107 2 8 0.006247797 0.006431477 0.001850664 3 8 0.002276822 0.005668143 -0.001221927 4 6 -0.000942677 0.000234782 0.001031103 5 6 -0.003266747 -0.003066519 -0.005757057 6 6 -0.003173764 -0.003368169 -0.006435971 7 6 0.000112279 -0.000689369 0.000785323 8 6 0.001637228 0.000957293 0.002030782 9 6 0.000751078 0.000574455 0.002479097 10 1 -0.000009521 0.000072728 0.000259410 11 1 0.000209981 -0.000034279 0.000200132 12 1 0.000214212 0.000114820 0.000282714 13 1 0.000101856 0.000176795 0.000295265 14 6 -0.001967259 -0.000520073 -0.005220284 15 1 0.000143198 -0.000053454 -0.000477573 16 1 0.000457753 0.000297936 -0.000328024 17 6 -0.006550427 -0.002857644 -0.010268189 18 1 0.000057128 -0.000675960 -0.000200260 19 1 -0.000462231 -0.000423925 -0.001012312 ------------------------------------------------------------------- Cartesian Forces: Max 0.021707107 RMS 0.004069687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002064 at pt 33 Maximum DWI gradient std dev = 0.004053106 at pt 35 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 = 0.26416 NET REACTION COORDINATE UP TO THIS POINT = 4.24548 # 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 16 0 -1.969522 -0.288880 -0.142014 2 8 0 -1.727256 -1.331711 -1.122787 3 8 0 -1.501747 1.299284 -0.326917 4 6 0 1.942413 1.188486 -0.446066 5 6 0 0.783230 0.939137 0.301273 6 6 0 0.532555 -0.348936 0.818502 7 6 0 1.458340 -1.379367 0.585273 8 6 0 2.580825 -1.137212 -0.205627 9 6 0 2.826817 0.144417 -0.719111 10 1 0 2.127585 2.182228 -0.850654 11 1 0 1.269230 -2.377775 0.975073 12 1 0 3.264720 -1.952800 -0.438795 13 1 0 3.700256 0.318746 -1.344520 14 6 0 -0.364810 1.894787 0.352475 15 1 0 -0.202105 2.831500 -0.211947 16 1 0 -0.692482 2.137449 1.380473 17 6 0 -0.826385 -0.618792 1.340972 18 1 0 -1.135868 0.057143 2.152567 19 1 0 -0.967463 -1.644124 1.707504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451931 0.000000 3 O 1.665913 2.757969 0.000000 4 C 4.192648 4.502867 3.448002 0.000000 5 C 3.046666 3.672497 2.396967 1.401569 0.000000 6 C 2.680781 3.137067 2.857796 2.439364 1.410495 7 C 3.669924 3.614936 4.095043 2.809245 2.431438 8 C 4.629187 4.408920 4.755904 2.423686 2.792762 9 C 4.850326 4.804320 4.497111 1.395279 2.418473 10 H 4.836821 5.223181 3.771730 1.088809 2.163215 11 H 4.012590 3.804497 4.784795 3.897567 3.419373 12 H 5.500363 5.076753 5.771289 3.408258 3.881854 13 H 5.827660 5.677240 5.390530 2.157239 3.406253 14 C 2.754636 3.800387 1.452179 2.541616 1.494619 15 H 3.586840 4.526371 2.012455 2.711690 2.194383 16 H 3.136219 4.401379 2.067030 3.343568 2.185944 17 C 1.901276 2.718442 2.630016 3.758458 2.469612 18 H 2.465727 3.606466 2.797253 4.184333 2.808584 19 H 2.502304 2.947106 3.617731 4.596621 3.422813 6 7 8 9 10 6 C 0.000000 7 C 1.404728 0.000000 8 C 2.421906 1.394322 0.000000 9 C 2.805582 2.428182 1.402409 0.000000 10 H 3.425930 3.898043 3.411770 2.158450 0.000000 11 H 2.164115 1.088359 2.157158 3.414351 4.986350 12 H 3.408504 2.154193 1.089616 2.160707 4.308267 13 H 3.893429 3.410847 2.161023 1.088312 2.487924 14 C 2.461044 3.754751 4.263949 3.794546 2.782477 15 H 3.422969 4.596089 4.847207 4.080686 2.501391 16 H 2.828186 4.198377 4.894247 4.556961 3.596208 17 C 1.480715 2.523791 3.777540 4.262900 4.623298 18 H 2.174457 3.354084 4.560852 4.894591 4.917871 19 H 2.172071 2.685892 4.062927 4.846019 5.546573 11 12 13 14 15 11 H 0.000000 12 H 2.482258 0.000000 13 H 4.308321 2.483939 0.000000 14 C 4.616547 5.348226 4.678511 0.000000 15 H 5.541695 5.912686 4.777560 1.105656 0.000000 16 H 4.939627 5.974891 5.479910 1.105909 1.804986 17 C 2.760345 4.656639 5.346151 2.740120 3.834814 18 H 3.619366 5.488187 5.973789 2.685479 3.762963 19 H 2.465257 4.755339 5.912302 3.837080 4.929632 16 17 18 19 16 H 0.000000 17 C 2.759775 0.000000 18 H 2.262829 1.100615 0.000000 19 H 3.805635 1.097977 1.766564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7773943 0.8570560 0.7101107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9753047338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000211 -0.000117 -0.000153 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666821034853E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000388719 -0.001373413 0.016563880 2 8 0.005861366 0.006303163 0.001287449 3 8 -0.000348320 0.003510527 -0.001915381 4 6 -0.000524284 -0.000040126 0.000441419 5 6 -0.002640241 -0.002521238 -0.004817417 6 6 -0.002656760 -0.002883107 -0.005675368 7 6 0.000135910 -0.000872902 0.000167043 8 6 0.001641007 0.000720748 0.002174354 9 6 0.001025665 0.000574617 0.002310885 10 1 0.000021326 0.000048848 0.000211119 11 1 0.000171957 -0.000037718 0.000153395 12 1 0.000269261 0.000128678 0.000347737 13 1 0.000167874 0.000140241 0.000336057 14 6 -0.000389566 0.000361226 -0.004077314 15 1 0.000169151 -0.000030309 -0.000413166 16 1 0.000308008 0.000246838 -0.000302821 17 6 -0.003523671 -0.003195119 -0.006024816 18 1 0.000142401 -0.000646433 -0.000037684 19 1 -0.000219803 -0.000434522 -0.000729371 ------------------------------------------------------------------- Cartesian Forces: Max 0.016563880 RMS 0.003095762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001057 at pt 33 Maximum DWI gradient std dev = 0.003705340 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.50982 # 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 16 0 -1.970465 -0.289499 -0.129353 2 8 0 -1.717427 -1.320837 -1.121103 3 8 0 -1.503559 1.304222 -0.330138 4 6 0 1.941521 1.188126 -0.445575 5 6 0 0.777692 0.933755 0.290921 6 6 0 0.527172 -0.355045 0.806393 7 6 0 1.458728 -1.381521 0.585029 8 6 0 2.584864 -1.135749 -0.200549 9 6 0 2.829601 0.145614 -0.713826 10 1 0 2.128398 2.183265 -0.845866 11 1 0 1.273383 -2.379172 0.978336 12 1 0 3.272882 -1.949332 -0.428589 13 1 0 3.705784 0.322307 -1.334801 14 6 0 -0.365355 1.895582 0.343488 15 1 0 -0.197997 2.830477 -0.223332 16 1 0 -0.685410 2.143838 1.372650 17 6 0 -0.832043 -0.626326 1.330634 18 1 0 -1.130999 0.040791 2.154679 19 1 0 -0.970820 -1.655790 1.690594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453016 0.000000 3 O 1.672801 2.749964 0.000000 4 C 4.193687 4.487665 3.448968 0.000000 5 C 3.037326 3.647276 2.393129 1.400582 0.000000 6 C 2.667978 3.112269 2.858101 2.439095 1.410488 7 C 3.669090 3.605903 4.101938 2.810395 2.431216 8 C 4.633813 4.403565 4.762925 2.423700 2.791103 9 C 4.855056 4.794979 4.501763 1.395520 2.416819 10 H 4.840313 5.210073 3.772241 1.088787 2.162861 11 H 4.014506 3.804296 4.794883 3.898660 3.419610 12 H 5.507928 5.077181 5.780112 3.408293 3.880188 13 H 5.834999 5.670698 5.395439 2.157078 3.404491 14 C 2.752187 3.783977 1.448788 2.538659 1.494801 15 H 3.589530 4.510884 2.011307 2.706334 2.194078 16 H 3.135045 4.391793 2.067320 3.334681 2.185202 17 C 1.881759 2.697641 2.633650 3.760295 2.471053 18 H 2.455727 3.595647 2.812361 4.185461 2.813197 19 H 2.485608 2.928354 3.623374 4.597044 3.423758 6 7 8 9 10 6 C 0.000000 7 C 1.403728 0.000000 8 C 2.420233 1.394890 0.000000 9 C 2.804087 2.428674 1.401870 0.000000 10 H 3.425916 3.899182 3.411840 2.158968 0.000000 11 H 2.164136 1.088279 2.157742 3.414640 4.987443 12 H 3.406737 2.154294 1.089628 2.160245 4.308402 13 H 3.891926 3.411456 2.160767 1.088360 2.488045 14 C 2.464996 3.758327 4.264825 3.793158 2.777792 15 H 3.425457 4.597729 4.845181 4.076202 2.493701 16 H 2.834682 4.200694 4.891353 4.549899 3.583417 17 C 1.481853 2.524655 3.778795 4.264194 4.625491 18 H 2.173498 3.345663 4.554007 4.891386 4.921090 19 H 2.172033 2.683319 4.060757 4.844532 5.547713 11 12 13 14 15 11 H 0.000000 12 H 2.482377 0.000000 13 H 4.308731 2.483741 0.000000 14 C 4.621906 5.349414 4.676111 0.000000 15 H 5.545215 5.910644 4.771350 1.106040 0.000000 16 H 4.944691 5.972151 5.470909 1.106002 1.804496 17 C 2.762138 4.657856 5.347553 2.748140 3.842696 18 H 3.608470 5.479784 5.970778 2.703122 3.782562 19 H 2.463136 4.752484 5.910711 3.846235 4.938316 16 17 18 19 16 H 0.000000 17 C 2.774360 0.000000 18 H 2.287559 1.101576 0.000000 19 H 3.823575 1.099376 1.766188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7847960 0.8585069 0.7100272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1379213763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000341 -0.000172 -0.000074 Rot= 1.000000 -0.000030 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680011130794E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.84D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002211801 -0.000199883 0.012270908 2 8 0.005205154 0.006054572 0.000714301 3 8 -0.001521034 0.002205044 -0.001644911 4 6 -0.000275448 -0.000271214 0.000029963 5 6 -0.002068882 -0.002058792 -0.004041074 6 6 -0.001909430 -0.002364777 -0.004624778 7 6 0.000191889 -0.000901550 -0.000328889 8 6 0.001761968 0.000511637 0.002133366 9 6 0.001308416 0.000472754 0.002179818 10 1 0.000026276 0.000015139 0.000137021 11 1 0.000123848 -0.000045147 0.000074817 12 1 0.000294254 0.000126109 0.000374943 13 1 0.000210440 0.000116450 0.000357680 14 6 -0.000179869 0.000252817 -0.003591314 15 1 0.000117454 -0.000057134 -0.000396195 16 1 0.000220188 0.000199090 -0.000287933 17 6 -0.001470845 -0.003079234 -0.002942167 18 1 0.000226024 -0.000586814 0.000084065 19 1 -0.000048600 -0.000389067 -0.000499621 ------------------------------------------------------------------- Cartesian Forces: Max 0.012270908 RMS 0.002427028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000402 at pt 33 Maximum DWI gradient std dev = 0.003711875 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 4.77419 # 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 16 0 -1.973637 -0.289272 -0.117793 2 8 0 -1.707061 -1.308185 -1.120207 3 8 0 -1.507609 1.307956 -0.333096 4 6 0 1.940963 1.187106 -0.445952 5 6 0 0.772396 0.928306 0.280255 6 6 0 0.522668 -0.361110 0.794683 7 6 0 1.459415 -1.384089 0.583612 8 6 0 2.590164 -1.134489 -0.194635 9 6 0 2.833736 0.146781 -0.707691 10 1 0 2.129210 2.183397 -0.842669 11 1 0 1.276909 -2.381144 0.979572 12 1 0 3.283366 -1.945535 -0.415961 13 1 0 3.713715 0.326070 -1.322588 14 6 0 -0.365998 1.895794 0.333618 15 1 0 -0.194969 2.828127 -0.236872 16 1 0 -0.678973 2.150063 1.363546 17 6 0 -0.834497 -0.634617 1.324736 18 1 0 -1.123148 0.023522 2.160127 19 1 0 -0.970797 -1.668254 1.676581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453987 0.000000 3 O 1.677699 2.739255 0.000000 4 C 4.196602 4.470925 3.452534 0.000000 5 C 3.030122 3.620897 2.391392 1.399964 0.000000 6 C 2.658818 3.087952 2.860016 2.438792 1.410530 7 C 3.671027 3.596572 4.109828 2.811215 2.431294 8 C 4.642044 4.399204 4.772468 2.423721 2.790148 9 C 4.863019 4.786014 4.509537 1.395646 2.415769 10 H 4.844883 5.194722 3.775250 1.088769 2.162673 11 H 4.018232 3.803208 4.804799 3.899422 3.419947 12 H 5.519800 5.080014 5.791849 3.408282 3.879259 13 H 5.846038 5.665383 5.404204 2.156971 3.403403 14 C 2.750053 3.765307 1.446837 2.536146 1.494932 15 H 3.591102 4.491745 2.010772 2.701642 2.193749 16 H 3.133828 4.380122 2.067457 3.326505 2.184647 17 C 1.870240 2.681941 2.641037 3.762604 2.473010 18 H 2.451549 3.588173 2.830855 4.187403 2.818802 19 H 2.475290 2.914405 3.631087 4.597452 3.424993 6 7 8 9 10 6 C 0.000000 7 C 1.403044 0.000000 8 C 2.418968 1.395192 0.000000 9 C 2.802877 2.428947 1.401502 0.000000 10 H 3.425845 3.899982 3.411861 2.159255 0.000000 11 H 2.164163 1.088215 2.158135 3.414817 4.988187 12 H 3.405513 2.154337 1.089638 2.159875 4.308392 13 H 3.890737 3.411761 2.160528 1.088396 2.488100 14 C 2.468992 3.761949 4.266212 3.792317 2.773522 15 H 3.427877 4.599233 4.843663 4.072387 2.486860 16 H 2.841397 4.203716 4.889117 4.543379 3.571329 17 C 1.482450 2.524481 3.779770 4.265827 4.628434 18 H 2.172806 3.337124 4.546931 4.888405 4.925411 19 H 2.171821 2.679787 4.057930 4.842889 5.549043 11 12 13 14 15 11 H 0.000000 12 H 2.482567 0.000000 13 H 4.308941 2.483418 0.000000 14 C 4.626943 5.351218 4.674517 0.000000 15 H 5.548213 5.909208 4.766223 1.106324 0.000000 16 H 4.950227 5.969984 5.462415 1.106055 1.804264 17 C 2.761798 4.658898 5.349531 2.757678 3.852040 18 H 3.596721 5.470903 5.967921 2.723016 3.804330 19 H 2.458905 4.749055 5.909061 3.856394 4.947793 16 17 18 19 16 H 0.000000 17 C 2.789290 0.000000 18 H 2.313873 1.101973 0.000000 19 H 3.842226 1.100354 1.766107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921325 0.8589360 0.7095454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2430846572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000433 -0.000218 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690797624128E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003395555 0.000423362 0.009301504 2 8 0.004367068 0.005747211 0.000241815 3 8 -0.002149101 0.001337091 -0.001085758 4 6 -0.000137164 -0.000453993 -0.000251813 5 6 -0.001604229 -0.001735989 -0.003431330 6 6 -0.001244481 -0.001914892 -0.003576176 7 6 0.000292460 -0.000842909 -0.000625407 8 6 0.001877838 0.000351871 0.001994472 9 6 0.001530695 0.000378793 0.002083095 10 1 0.000014210 -0.000015504 0.000059210 11 1 0.000083975 -0.000055539 -0.000001126 12 1 0.000291703 0.000114639 0.000365421 13 1 0.000229918 0.000104640 0.000363609 14 6 -0.000273617 -0.000077246 -0.003268111 15 1 0.000058506 -0.000092150 -0.000385948 16 1 0.000173124 0.000156946 -0.000272393 17 6 -0.000402446 -0.002620883 -0.001293064 18 1 0.000257367 -0.000493929 0.000126570 19 1 0.000029728 -0.000311518 -0.000344569 ------------------------------------------------------------------- Cartesian Forces: Max 0.009301504 RMS 0.002008781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 32 Maximum DWI gradient std dev = 0.003844796 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26475 NET REACTION COORDINATE UP TO THIS POINT = 5.03894 # 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 16 0 -1.978182 -0.288540 -0.107301 2 8 0 -1.697131 -1.294257 -1.120237 3 8 0 -1.513544 1.310575 -0.335085 4 6 0 1.940655 1.185419 -0.447164 5 6 0 0.767566 0.922835 0.269578 6 6 0 0.519327 -0.366889 0.784133 7 6 0 1.460537 -1.386829 0.581324 8 6 0 2.596624 -1.133445 -0.188222 9 6 0 2.839164 0.147889 -0.700821 10 1 0 2.129535 2.182433 -0.841748 11 1 0 1.279737 -2.383688 0.978459 12 1 0 3.295339 -1.941758 -0.402060 13 1 0 3.723622 0.330121 -1.308429 14 6 0 -0.367040 1.895038 0.323094 15 1 0 -0.193384 2.824219 -0.252218 16 1 0 -0.672759 2.155912 1.353632 17 6 0 -0.834906 -0.642527 1.321604 18 1 0 -1.113643 0.007284 2.166905 19 1 0 -0.969015 -1.679888 1.665263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454817 0.000000 3 O 1.680757 2.726778 0.000000 4 C 4.200636 4.453685 3.458282 0.000000 5 C 3.024665 3.594693 2.391532 1.399574 0.000000 6 C 2.652987 3.065831 2.863407 2.438427 1.410594 7 C 3.674946 3.588140 4.118368 2.811541 2.431449 8 C 4.652877 4.396686 4.784171 2.423732 2.789861 9 C 4.873352 4.778459 4.520141 1.395754 2.415312 10 H 4.849583 5.177673 3.780062 1.088764 2.162542 11 H 4.022755 3.801728 4.814083 3.899710 3.420223 12 H 5.534441 5.085253 5.805817 3.408290 3.878998 13 H 5.859695 5.662031 5.416328 2.156916 3.402894 14 C 2.747550 3.744856 1.445430 2.534228 1.495116 15 H 3.591069 4.469514 2.010176 2.697738 2.193389 16 H 3.132699 4.367268 2.067192 3.318833 2.184076 17 C 1.863909 2.670351 2.649487 3.764794 2.474881 18 H 2.450909 3.583263 2.849289 4.189284 2.824364 19 H 2.469058 2.904802 3.638787 4.597663 3.426050 6 7 8 9 10 6 C 0.000000 7 C 1.402600 0.000000 8 C 2.418315 1.395385 0.000000 9 C 2.802094 2.428965 1.401214 0.000000 10 H 3.425682 3.900298 3.411791 2.159353 0.000000 11 H 2.164131 1.088178 2.158343 3.414773 4.988463 12 H 3.404924 2.154411 1.089632 2.159624 4.308291 13 H 3.890006 3.411839 2.160328 1.088422 2.487964 14 C 2.472754 3.765285 4.268074 3.792186 2.769898 15 H 3.430036 4.600345 4.842659 4.069440 2.481005 16 H 2.847792 4.206949 4.887335 4.537239 3.559950 17 C 1.482835 2.524096 3.781002 4.267758 4.631242 18 H 2.172247 3.329267 4.540261 4.885520 4.929652 19 H 2.171524 2.676477 4.055587 4.841627 5.550102 11 12 13 14 15 11 H 0.000000 12 H 2.482697 0.000000 13 H 4.308967 2.483217 0.000000 14 C 4.631292 5.353491 4.673794 0.000000 15 H 5.550400 5.908314 4.762252 1.106579 0.000000 16 H 4.955901 5.968178 5.454196 1.106132 1.804214 17 C 2.760635 4.660251 5.351944 2.766796 3.860932 18 H 3.585724 5.462368 5.965007 2.742384 3.825461 19 H 2.454367 4.746273 5.907946 3.865732 4.956340 16 17 18 19 16 H 0.000000 17 C 2.803316 0.000000 18 H 2.339315 1.102035 0.000000 19 H 3.859824 1.101001 1.766100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7997666 0.8584661 0.7087378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3085895082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000014 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700016081701E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 16 -0.003632520 0.000564433 0.007355448 2 8 0.003478005 0.005374751 -0.000128179 3 8 -0.002489227 0.000802946 -0.000496208 4 6 -0.000053318 -0.000574845 -0.000439967 5 6 -0.001245091 -0.001511119 -0.002959941 6 6 -0.000767064 -0.001570142 -0.002753596 7 6 0.000393421 -0.000753691 -0.000728916 8 6 0.001913483 0.000253173 0.001840228 9 6 0.001656859 0.000319145 0.001992577 10 1 -0.000000721 -0.000037574 -0.000004395 11 1 0.000059891 -0.000061887 -0.000050493 12 1 0.000273796 0.000100596 0.000338312 13 1 0.000232821 0.000097769 0.000358659 14 6 -0.000342593 -0.000328734 -0.002974933 15 1 0.000017443 -0.000117429 -0.000369919 16 1 0.000151596 0.000126856 -0.000255266 17 6 0.000056694 -0.002063205 -0.000598984 18 1 0.000246338 -0.000386595 0.000117194 19 1 0.000050187 -0.000234449 -0.000241623 ------------------------------------------------------------------- Cartesian Forces: Max 0.007355448 RMS 0.001723616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004213836 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26513 NET REACTION COORDINATE UP TO THIS POINT = 5.30407 # 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 16 0 -1.983358 -0.287714 -0.097628 2 8 0 -1.688287 -1.279504 -1.121237 3 8 0 -1.521009 1.312401 -0.335721 4 6 0 1.940554 1.183174 -0.449123 5 6 0 0.763242 0.917337 0.258940 6 6 0 0.517014 -0.372361 0.774702 7 6 0 1.462138 -1.389600 0.578601 8 6 0 2.603991 -1.132538 -0.181435 9 6 0 2.845672 0.148967 -0.693331 10 1 0 2.129278 2.180476 -0.843088 11 1 0 1.282161 -2.386640 0.975614 12 1 0 3.308163 -1.938104 -0.387508 13 1 0 3.735032 0.334452 -1.292777 14 6 0 -0.368346 1.893457 0.312153 15 1 0 -0.192959 2.818970 -0.268975 16 1 0 -0.666247 2.161572 1.343246 17 6 0 -0.834230 -0.649514 1.319737 18 1 0 -1.103594 -0.006790 2.173386 19 1 0 -0.966646 -1.689906 1.656225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455503 0.000000 3 O 1.682506 2.713483 0.000000 4 C 4.205253 4.436779 3.465830 0.000000 5 C 3.020448 3.569453 2.393219 1.399317 0.000000 6 C 2.649526 3.046448 2.867926 2.438013 1.410660 7 C 3.680066 3.581445 4.127464 2.811453 2.431584 8 C 4.665247 4.396417 4.797620 2.423702 2.790032 9 C 4.885191 4.772884 4.533141 1.395873 2.415312 10 H 4.854014 5.159712 3.786234 1.088777 2.162415 11 H 4.027525 3.800802 4.822890 3.899607 3.420405 12 H 5.550497 5.092802 5.821458 3.408303 3.879184 13 H 5.874986 5.660978 5.431234 2.156903 3.402810 14 C 2.744758 3.723511 1.444298 2.532798 1.495371 15 H 3.589760 4.445205 2.009458 2.694468 2.192994 16 H 3.132077 4.354221 2.066552 3.311383 2.183409 17 C 1.860194 2.661702 2.657315 3.766569 2.476334 18 H 2.451613 3.579972 2.865331 4.190514 2.829168 19 H 2.464924 2.898877 3.645411 4.597706 3.426753 6 7 8 9 10 6 C 0.000000 7 C 1.402316 0.000000 8 C 2.418169 1.395551 0.000000 9 C 2.801706 2.428820 1.400966 0.000000 10 H 3.425437 3.900220 3.411627 2.159323 0.000000 11 H 2.164055 1.088164 2.158418 3.414565 4.988370 12 H 3.404820 2.154538 1.089615 2.159466 4.308135 13 H 3.889690 3.411811 2.160184 1.088439 2.487663 14 C 2.476237 3.768307 4.270254 3.792646 2.766783 15 H 3.431898 4.601065 4.842005 4.067219 2.475896 16 H 2.853799 4.210169 4.885721 4.531203 3.548996 17 C 1.483151 2.523949 3.782617 4.269859 4.633469 18 H 2.171711 3.322421 4.534168 4.882523 4.933022 19 H 2.171234 2.674033 4.054270 4.841038 5.550781 11 12 13 14 15 11 H 0.000000 12 H 2.482735 0.000000 13 H 4.308888 2.483191 0.000000 14 C 4.635040 5.356035 4.673757 0.000000 15 H 5.551879 5.907763 4.759213 1.106817 0.000000 16 H 4.961621 5.966472 5.445937 1.106247 1.804281 17 C 2.759554 4.662035 5.354584 2.774703 3.868542 18 H 3.576334 5.454517 5.961797 2.759659 3.844387 19 H 2.450674 4.744728 5.907657 3.873627 4.963361 16 17 18 19 16 H 0.000000 17 C 2.816199 0.000000 18 H 2.362668 1.101983 0.000000 19 H 3.875833 1.101442 1.766094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078018 0.8572999 0.7076667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3475218094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000493 -0.000228 -0.000047 Rot= 1.000000 0.000042 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708077438148E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003429556 0.000438864 0.005988295 2 8 0.002629736 0.004937596 -0.000418301 3 8 -0.002618717 0.000512094 0.000050528 4 6 0.000009462 -0.000632108 -0.000557232 5 6 -0.000972478 -0.001333864 -0.002601816 6 6 -0.000453496 -0.001310108 -0.002185817 7 6 0.000468393 -0.000657016 -0.000699920 8 6 0.001868901 0.000200618 0.001708850 9 6 0.001683678 0.000281549 0.001888703 10 1 -0.000010197 -0.000051346 -0.000047540 11 1 0.000048678 -0.000060889 -0.000070747 12 1 0.000250505 0.000088088 0.000309574 13 1 0.000224132 0.000090983 0.000345812 14 6 -0.000344471 -0.000454167 -0.002694706 15 1 -0.000006671 -0.000131443 -0.000349399 16 1 0.000145527 0.000109089 -0.000238643 17 6 0.000237725 -0.001568518 -0.000348605 18 1 0.000219204 -0.000287170 0.000089579 19 1 0.000049646 -0.000172253 -0.000168615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988295 RMS 0.001500879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004542130 at pt 36 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 5.56938 # 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 16 0 -1.988734 -0.287074 -0.088628 2 8 0 -1.680907 -1.264312 -1.123207 3 8 0 -1.529646 1.313768 -0.334769 4 6 0 1.940668 1.180521 -0.451722 5 6 0 0.759385 0.911834 0.248255 6 6 0 0.515489 -0.377558 0.766050 7 6 0 1.464203 -1.392310 0.575829 8 6 0 2.612016 -1.131684 -0.174255 9 6 0 2.852988 0.150031 -0.685349 10 1 0 2.128631 2.177743 -0.846323 11 1 0 1.284515 -2.389753 0.971951 12 1 0 3.321497 -1.934541 -0.372425 13 1 0 3.747497 0.338962 -1.276010 14 6 0 -0.369697 1.891350 0.300950 15 1 0 -0.193328 2.812688 -0.286905 16 1 0 -0.658964 2.167381 1.332574 17 6 0 -0.832966 -0.655514 1.318308 18 1 0 -1.093537 -0.018406 2.178801 19 1 0 -0.964132 -1.698211 1.649132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456059 0.000000 3 O 1.683461 2.700187 0.000000 4 C 4.210211 4.420850 3.474840 0.000000 5 C 3.017123 3.545637 2.396066 1.399139 0.000000 6 C 2.647602 3.029815 2.873145 2.437563 1.410719 7 C 3.685895 3.576985 4.137049 2.811110 2.431697 8 C 4.678419 4.398556 4.812418 2.423631 2.790469 9 C 4.897899 4.769517 4.548041 1.396001 2.415602 10 H 4.858201 5.141691 3.793564 1.088803 2.162281 11 H 4.032399 3.801319 4.831468 3.899261 3.420522 12 H 5.567158 5.102640 5.838366 3.408312 3.879627 13 H 5.891192 5.662279 5.448341 2.156920 3.402995 14 C 2.742004 3.702121 1.443337 2.531715 1.495680 15 H 3.587662 4.419754 2.008681 2.691667 2.192557 16 H 3.132484 4.341860 2.065617 3.303890 2.182627 17 C 1.857691 2.655303 2.663850 3.767901 2.477333 18 H 2.452507 3.577784 2.878004 4.190880 2.832962 19 H 2.461895 2.896187 3.650711 4.597668 3.427142 6 7 8 9 10 6 C 0.000000 7 C 1.402128 0.000000 8 C 2.418327 1.395718 0.000000 9 C 2.801573 2.428603 1.400742 0.000000 10 H 3.425133 3.899905 3.411399 2.159218 0.000000 11 H 2.163960 1.088160 2.158422 3.414272 4.988052 12 H 3.404997 2.154703 1.089594 2.159366 4.307945 13 H 3.889638 3.411751 2.160087 1.088449 2.487262 14 C 2.479479 3.771097 4.272607 3.793505 2.764037 15 H 3.433483 4.601492 4.841561 4.065531 2.471355 16 H 2.859546 4.213300 4.884022 4.524989 3.538132 17 C 1.483435 2.524109 3.784493 4.271979 4.635087 18 H 2.171134 3.316499 4.528508 4.879220 4.935262 19 H 2.170999 2.672520 4.053953 4.841096 5.551171 11 12 13 14 15 11 H 0.000000 12 H 2.482713 0.000000 13 H 4.308769 2.483295 0.000000 14 C 4.638373 5.358712 4.674184 0.000000 15 H 5.552849 5.907410 4.756863 1.107042 0.000000 16 H 4.967356 5.964634 5.437345 1.106398 1.804425 17 C 2.758853 4.664124 5.357248 2.781395 3.874826 18 H 3.568600 5.447280 5.958107 2.774425 3.860722 19 H 2.448104 4.744382 5.908128 3.880194 4.968963 16 17 18 19 16 H 0.000000 17 C 2.828289 0.000000 18 H 2.383825 1.101931 0.000000 19 H 3.890520 1.101756 1.766081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161225 0.8556063 0.7063714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3657584969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000505 -0.000204 -0.000064 Rot= 1.000000 0.000071 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715199093956E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.76D-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 16 -0.003070943 0.000224756 0.004929135 2 8 0.001869553 0.004458228 -0.000635261 3 8 -0.002600678 0.000367428 0.000532315 4 6 0.000064512 -0.000640068 -0.000622028 5 6 -0.000764604 -0.001178727 -0.002327133 6 6 -0.000255065 -0.001104533 -0.001806939 7 6 0.000515533 -0.000558044 -0.000598622 8 6 0.001772970 0.000175195 0.001605890 9 6 0.001632022 0.000252233 0.001764716 10 1 -0.000012794 -0.000058567 -0.000072529 11 1 0.000044956 -0.000054244 -0.000069908 12 1 0.000226580 0.000078667 0.000285514 13 1 0.000207747 0.000082785 0.000326525 14 6 -0.000299747 -0.000483742 -0.002430579 15 1 -0.000020385 -0.000137558 -0.000326996 16 1 0.000147461 0.000099761 -0.000224237 17 6 0.000307437 -0.001189652 -0.000274251 18 1 0.000190101 -0.000207363 0.000060697 19 1 0.000045343 -0.000126554 -0.000116312 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929135 RMS 0.001314280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005001633 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 5.83474 # 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 16 0 -1.994086 -0.286747 -0.080262 2 8 0 -1.675200 -1.249011 -1.126094 3 8 0 -1.539145 1.314914 -0.332076 4 6 0 1.941024 1.177600 -0.454859 5 6 0 0.755949 0.906367 0.237428 6 6 0 0.514543 -0.382487 0.757856 7 6 0 1.466700 -1.394875 0.573301 8 6 0 2.620511 -1.130814 -0.166621 9 6 0 2.860850 0.151073 -0.677023 10 1 0 2.127864 2.174451 -0.851014 11 1 0 1.287050 -2.392776 0.968282 12 1 0 3.335176 -1.930994 -0.356705 13 1 0 3.760611 0.343513 -1.258510 14 6 0 -0.370907 1.888987 0.289587 15 1 0 -0.194238 2.805627 -0.305877 16 1 0 -0.650573 2.173641 1.321707 17 6 0 -0.831342 -0.660693 1.316902 18 1 0 -1.083697 -0.027793 2.182923 19 1 0 -0.961532 -1.705052 1.643602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456505 0.000000 3 O 1.683953 2.687506 0.000000 4 C 4.215415 4.406368 3.485040 0.000000 5 C 3.014488 3.523539 2.399729 1.399012 0.000000 6 C 2.646664 3.015809 2.878672 2.437088 1.410768 7 C 3.692172 3.575018 4.147019 2.810645 2.431808 8 C 4.691952 4.403145 4.828219 2.423543 2.791049 9 C 4.911030 4.768401 4.564369 1.396135 2.416050 10 H 4.862307 5.124359 3.801980 1.088835 2.162151 11 H 4.037407 3.803883 4.839965 3.898794 3.420607 12 H 5.583995 5.114775 5.856238 3.408321 3.880209 13 H 5.907794 5.665836 5.467111 2.156954 3.403326 14 C 2.739584 3.681354 1.442499 2.530868 1.496017 15 H 3.585126 4.393870 2.007906 2.689240 2.192082 16 H 3.134334 4.330835 2.064453 3.296159 2.181731 17 C 1.855769 2.650744 2.668920 3.768882 2.477989 18 H 2.453135 3.576429 2.887129 4.190442 2.835824 19 H 2.459566 2.896293 3.654741 4.597613 3.427327 6 7 8 9 10 6 C 0.000000 7 C 1.401996 0.000000 8 C 2.418626 1.395884 0.000000 9 C 2.801557 2.428357 1.400538 0.000000 10 H 3.424792 3.899474 3.411140 2.159074 0.000000 11 H 2.163864 1.088159 2.158395 3.413948 4.987621 12 H 3.405303 2.154886 1.089571 2.159304 4.307740 13 H 3.889700 3.411678 2.160020 1.088453 2.486815 14 C 2.482517 3.773731 4.275033 3.794592 2.761578 15 H 3.434817 4.601726 4.841257 4.064230 2.467329 16 H 2.865173 4.216310 4.882063 4.518384 3.527099 17 C 1.483691 2.524473 3.786443 4.273989 4.636249 18 H 2.170483 3.311242 4.523071 4.875524 4.936474 19 H 2.170834 2.671716 4.054342 4.841601 5.551398 11 12 13 14 15 11 H 0.000000 12 H 2.482670 0.000000 13 H 4.308640 2.483471 0.000000 14 C 4.641437 5.361436 4.674883 0.000000 15 H 5.553475 5.907192 4.755033 1.107257 0.000000 16 H 4.973073 5.962491 5.428207 1.106577 1.804626 17 C 2.758484 4.666315 5.359777 2.787157 3.880037 18 H 3.562154 5.440434 5.953877 2.786905 3.874730 19 H 2.446455 4.744889 5.909103 3.885783 4.973473 16 17 18 19 16 H 0.000000 17 C 2.840097 0.000000 18 H 2.403248 1.101925 0.000000 19 H 3.904429 1.101983 1.766066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8245528 0.8535080 0.7048778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3655451922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000521 -0.000174 -0.000074 Rot= 1.000000 0.000100 0.000074 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721526516307E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002684581 0.000023019 0.004054767 2 8 0.001217886 0.003964675 -0.000781015 3 8 -0.002488918 0.000300116 0.000938811 4 6 0.000113374 -0.000617915 -0.000650218 5 6 -0.000603176 -0.001037362 -0.002104928 6 6 -0.000129990 -0.000933884 -0.001544729 7 6 0.000542112 -0.000458902 -0.000466104 8 6 0.001652429 0.000164476 0.001523622 9 6 0.001530476 0.000224860 0.001622646 10 1 -0.000010632 -0.000061180 -0.000084766 11 1 0.000044769 -0.000044741 -0.000057148 12 1 0.000203695 0.000072158 0.000266433 13 1 0.000187188 0.000073496 0.000302085 14 6 -0.000234336 -0.000457665 -0.002187022 15 1 -0.000028718 -0.000139337 -0.000304099 16 1 0.000152058 0.000094796 -0.000212966 17 6 0.000331118 -0.000922384 -0.000270209 18 1 0.000163254 -0.000149433 0.000036113 19 1 0.000041993 -0.000094794 -0.000081271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054767 RMS 0.001154875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005744536 at pt 72 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 6.10014 # 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 16 0 -1.999305 -0.286748 -0.072550 2 8 0 -1.671259 -1.233883 -1.129788 3 8 0 -1.549241 1.315986 -0.327572 4 6 0 1.941643 1.174514 -0.458449 5 6 0 0.752896 0.900985 0.226426 6 6 0 0.514027 -0.387140 0.749920 7 6 0 1.469607 -1.397217 0.571224 8 6 0 2.629340 -1.129881 -0.158484 9 6 0 2.869035 0.152075 -0.668514 10 1 0 2.127193 2.170769 -0.856795 11 1 0 1.289933 -2.395507 0.965207 12 1 0 3.349103 -1.927394 -0.340227 13 1 0 3.774017 0.347975 -1.240668 14 6 0 -0.371850 1.886563 0.278132 15 1 0 -0.195539 2.797962 -0.325800 16 1 0 -0.640903 2.180554 1.310672 17 6 0 -0.829472 -0.665284 1.315286 18 1 0 -1.074200 -0.035440 2.185772 19 1 0 -0.958799 -1.710805 1.639153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456857 0.000000 3 O 1.684146 2.675868 0.000000 4 C 4.220814 4.393646 3.496200 0.000000 5 C 3.012424 3.503355 2.403949 1.398925 0.000000 6 C 2.646388 3.004288 2.884216 2.436597 1.410805 7 C 3.698775 3.575634 4.157253 2.810133 2.431933 8 C 4.705593 4.410147 4.844729 2.423456 2.791705 9 C 4.924273 4.769478 4.581713 1.396268 2.416574 10 H 4.866458 5.108270 3.811417 1.088868 2.162039 11 H 4.042633 3.808809 4.848439 3.898277 3.420682 12 H 5.600789 5.129171 5.874815 3.408336 3.880866 13 H 5.924409 5.671472 5.487064 2.156995 3.403728 14 C 2.737675 3.661678 1.441765 2.530181 1.496359 15 H 3.582337 4.368056 2.007178 2.687141 2.191575 16 H 3.137855 4.321558 2.063104 3.288077 2.180725 17 C 1.854153 2.647697 2.672542 3.769625 2.478448 18 H 2.453363 3.575707 2.892907 4.189415 2.837993 19 H 2.457746 2.898636 3.657608 4.597561 3.427411 6 7 8 9 10 6 C 0.000000 7 C 1.401899 0.000000 8 C 2.418969 1.396039 0.000000 9 C 2.801566 2.428097 1.400355 0.000000 10 H 3.424433 3.898998 3.410877 2.158913 0.000000 11 H 2.163773 1.088157 2.158356 3.413617 4.987141 12 H 3.405651 2.155073 1.089549 2.159266 4.307534 13 H 3.889778 3.411592 2.159969 1.088453 2.486356 14 C 2.485374 3.776252 4.277465 3.795777 2.759357 15 H 3.435918 4.601836 4.841062 4.063223 2.463821 16 H 2.870777 4.219181 4.879743 4.511272 3.515731 17 C 1.483911 2.524900 3.788302 4.275803 4.637133 18 H 2.169753 3.306381 4.517692 4.871469 4.936951 19 H 2.170724 2.671323 4.055085 4.842310 5.551552 11 12 13 14 15 11 H 0.000000 12 H 2.482634 0.000000 13 H 4.308509 2.483677 0.000000 14 C 4.644320 5.364152 4.675706 0.000000 15 H 5.553867 5.907088 4.753609 1.107460 0.000000 16 H 4.978736 5.959938 5.418414 1.106779 1.804877 17 C 2.758279 4.668419 5.362062 2.792316 3.884470 18 H 3.556518 5.433762 5.949177 2.797584 3.886927 19 H 2.445366 4.745828 5.910288 3.890751 4.977207 16 17 18 19 16 H 0.000000 17 C 2.852082 0.000000 18 H 2.421606 1.101971 0.000000 19 H 3.918116 1.102148 1.766057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8329377 0.8510947 0.7032071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3480347807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000539 -0.000147 -0.000081 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727173846947E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002324486 -0.000124431 0.003315453 2 8 0.000680087 0.003481622 -0.000862382 3 8 -0.002321346 0.000271577 0.001263103 4 6 0.000153114 -0.000581067 -0.000654327 5 6 -0.000475706 -0.000909028 -0.001911686 6 6 -0.000049098 -0.000789496 -0.001348653 7 6 0.000555744 -0.000363070 -0.000326719 8 6 0.001524800 0.000161848 0.001452169 9 6 0.001403312 0.000198512 0.001469191 10 1 -0.000006453 -0.000060926 -0.000089269 11 1 0.000045990 -0.000034429 -0.000039326 12 1 0.000182376 0.000067857 0.000250613 13 1 0.000165299 0.000064022 0.000274128 14 6 -0.000166642 -0.000406297 -0.001966176 15 1 -0.000034364 -0.000139242 -0.000281166 16 1 0.000155956 0.000091367 -0.000204968 17 6 0.000332319 -0.000744289 -0.000296347 18 1 0.000139299 -0.000110734 0.000016913 19 1 0.000039800 -0.000073795 -0.000060550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481622 RMS 0.001018805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006795164 at pt 72 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 6.36554 # 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 16 0 -2.004344 -0.287023 -0.065519 2 8 0 -1.669084 -1.219154 -1.134146 3 8 0 -1.559705 1.317072 -0.321280 4 6 0 1.942518 1.171330 -0.462424 5 6 0 0.750200 0.895727 0.215278 6 6 0 0.513844 -0.391509 0.742149 7 6 0 1.472914 -1.399271 0.569746 8 6 0 2.638408 -1.128843 -0.149830 9 6 0 2.877365 0.153026 -0.659983 10 1 0 2.126730 2.166813 -0.863405 11 1 0 1.293274 -2.397804 0.963120 12 1 0 3.363208 -1.923682 -0.322936 13 1 0 3.787418 0.352255 -1.222866 14 6 0 -0.372459 1.884198 0.266643 15 1 0 -0.197145 2.789803 -0.346577 16 1 0 -0.629931 2.188223 1.299463 17 6 0 -0.827433 -0.669524 1.313305 18 1 0 -1.065144 -0.041924 2.187466 19 1 0 -0.955896 -1.715870 1.635254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457132 0.000000 3 O 1.684114 2.665550 0.000000 4 C 4.226352 4.382841 3.508095 0.000000 5 C 3.010858 3.485198 2.408545 1.398878 0.000000 6 C 2.646605 2.995105 2.889590 2.436097 1.410827 7 C 3.705670 3.578804 4.167641 2.809607 2.432073 8 C 4.719207 4.419447 4.861691 2.423380 2.792403 9 C 4.937420 4.772620 4.599708 1.396392 2.417130 10 H 4.870699 5.093748 3.821748 1.088901 2.161955 11 H 4.048183 3.816190 4.856900 3.897744 3.420752 12 H 5.617432 5.145715 5.893858 3.408359 3.881566 13 H 5.940761 5.678961 5.507763 2.157037 3.404161 14 C 2.736344 3.643382 1.441123 2.529593 1.496689 15 H 3.579361 4.342650 2.006526 2.685338 2.191043 16 H 3.143092 4.314221 2.061598 3.279606 2.179625 17 C 1.852723 2.645843 2.674818 3.770224 2.478831 18 H 2.453184 3.575433 2.895732 4.188071 2.839752 19 H 2.456314 2.902575 3.659419 4.597497 3.427468 6 7 8 9 10 6 C 0.000000 7 C 1.401829 0.000000 8 C 2.419309 1.396171 0.000000 9 C 2.801557 2.427826 1.400194 0.000000 10 H 3.424064 3.898506 3.410623 2.158743 0.000000 11 H 2.163692 1.088155 2.158310 3.413289 4.986639 12 H 3.406000 2.155249 1.089528 2.159250 4.307335 13 H 3.889826 3.411484 2.159926 1.088451 2.485904 14 C 2.488067 3.778683 4.279858 3.796966 2.757322 15 H 3.436797 4.601858 4.840956 4.062442 2.460818 16 H 2.876427 4.221914 4.877029 4.503619 3.503946 17 C 1.484095 2.525274 3.789959 4.277380 4.637882 18 H 2.168953 3.301690 4.512277 4.867171 4.937043 19 H 2.170646 2.671079 4.055877 4.843013 5.551676 11 12 13 14 15 11 H 0.000000 12 H 2.482611 0.000000 13 H 4.308376 2.483891 0.000000 14 C 4.647073 5.366820 4.676544 0.000000 15 H 5.554091 5.907082 4.752501 1.107653 0.000000 16 H 4.984324 5.956937 5.407947 1.106996 1.805173 17 C 2.758076 4.670297 5.364051 2.797141 3.888369 18 H 3.551244 5.427102 5.944165 2.807012 3.897881 19 H 2.444496 4.746825 5.911430 3.895380 4.980406 16 17 18 19 16 H 0.000000 17 C 2.864596 0.000000 18 H 2.439572 1.102065 0.000000 19 H 3.932041 1.102268 1.766061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8411622 0.8484355 0.7013807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3142940438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000555 -0.000125 -0.000088 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732236604352E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002010746 -0.000209902 0.002691085 2 8 0.000252052 0.003028509 -0.000891438 3 8 -0.002122050 0.000261492 0.001501972 4 6 0.000180846 -0.000539106 -0.000643193 5 6 -0.000374633 -0.000795361 -0.001733972 6 6 0.000005437 -0.000668323 -0.001189560 7 6 0.000561556 -0.000274596 -0.000194287 8 6 0.001399765 0.000163911 0.001383991 9 6 0.001266918 0.000174504 0.001312245 10 1 -0.000002288 -0.000059119 -0.000089481 11 1 0.000047629 -0.000024516 -0.000020677 12 1 0.000162815 0.000065130 0.000236369 13 1 0.000144010 0.000055200 0.000244454 14 6 -0.000106940 -0.000348361 -0.001767906 15 1 -0.000038507 -0.000138553 -0.000258262 16 1 0.000157383 0.000087843 -0.000199732 17 6 0.000320584 -0.000631182 -0.000333798 18 1 0.000118137 -0.000086864 0.000002819 19 1 0.000038031 -0.000060705 -0.000050629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028509 RMS 0.000903185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008135090 at pt 72 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 6.63097 # 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 16 0 -2.009199 -0.287487 -0.059179 2 8 0 -1.668601 -1.204984 -1.139011 3 8 0 -1.570323 1.318220 -0.313317 4 6 0 1.943617 1.168090 -0.466724 5 6 0 0.747837 0.890611 0.204063 6 6 0 0.513935 -0.395601 0.734526 7 6 0 1.476621 -1.400994 0.568955 8 6 0 2.647644 -1.127667 -0.140681 9 6 0 2.885699 0.153924 -0.651574 10 1 0 2.126487 2.162657 -0.870668 11 1 0 1.297151 -2.399587 0.962251 12 1 0 3.377431 -1.919806 -0.304854 13 1 0 3.800573 0.356304 -1.205437 14 6 0 -0.372714 1.881951 0.255164 15 1 0 -0.198999 2.781219 -0.368084 16 1 0 -0.617755 2.196658 1.288052 17 6 0 -0.825287 -0.673622 1.310863 18 1 0 -1.056605 -0.047799 2.188173 19 1 0 -0.952819 -1.720609 1.631404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457341 0.000000 3 O 1.683893 2.656687 0.000000 4 C 4.231968 4.373965 3.520490 0.000000 5 C 3.009728 3.469083 2.413379 1.398871 0.000000 6 C 2.647236 2.988093 2.894700 2.435595 1.410830 7 C 3.712868 3.584409 4.178085 2.809077 2.432227 8 C 4.732730 4.430870 4.878874 2.423316 2.793128 9 C 4.950334 4.777643 4.618023 1.396504 2.417701 10 H 4.875000 5.080916 3.832769 1.088933 2.161903 11 H 4.054162 3.825971 4.865343 3.897205 3.420818 12 H 5.633879 5.164225 5.913134 3.408391 3.882294 13 H 5.956662 5.688048 5.528804 2.157076 3.404610 14 C 2.735572 3.626598 1.440566 2.529053 1.496997 15 H 3.576199 4.317854 2.005964 2.683788 2.190490 16 H 3.149940 4.308837 2.059957 3.270752 2.178448 17 C 1.851422 2.644883 2.675907 3.770749 2.479224 18 H 2.452647 3.575440 2.896096 4.186669 2.841359 19 H 2.455167 2.907475 3.660291 4.597397 3.427536 6 7 8 9 10 6 C 0.000000 7 C 1.401783 0.000000 8 C 2.419633 1.396276 0.000000 9 C 2.801520 2.427542 1.400056 0.000000 10 H 3.423690 3.898006 3.410384 2.158568 0.000000 11 H 2.163619 1.088154 2.158256 3.412965 4.986127 12 H 3.406336 2.155409 1.089507 2.159252 4.307147 13 H 3.889833 3.411351 2.159889 1.088446 2.485466 14 C 2.490617 3.781036 4.282179 3.798093 2.755413 15 H 3.437471 4.601809 4.840917 4.061823 2.458271 16 H 2.882173 4.224525 4.873936 4.495454 3.491718 17 C 1.484242 2.525525 3.791357 4.278716 4.638591 18 H 2.168099 3.297005 4.506788 4.862779 4.937075 19 H 2.170576 2.670792 4.056501 4.843561 5.551778 11 12 13 14 15 11 H 0.000000 12 H 2.482602 0.000000 13 H 4.308240 2.484105 0.000000 14 C 4.649729 5.369410 4.677315 0.000000 15 H 5.554187 5.907155 4.751625 1.107835 0.000000 16 H 4.989838 5.953498 5.396852 1.107223 1.805507 17 C 2.757757 4.671868 5.365733 2.801834 3.891918 18 H 3.545977 5.420357 5.939029 2.815700 3.908105 19 H 2.443591 4.747614 5.912357 3.899871 4.983236 16 17 18 19 16 H 0.000000 17 C 2.877864 0.000000 18 H 2.457722 1.102196 0.000000 19 H 3.946535 1.102357 1.766085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491498 0.8455862 0.6994222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2656567790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000568 -0.000110 -0.000098 Rot= 1.000000 0.000170 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736795010410E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001746374 -0.000242254 0.002171141 2 8 -0.000076484 0.002619103 -0.000882186 3 8 -0.001906453 0.000258465 0.001657132 4 6 0.000195423 -0.000497055 -0.000622475 5 6 -0.000295202 -0.000697399 -0.001566182 6 6 0.000043669 -0.000569009 -0.001052507 7 6 0.000561773 -0.000196607 -0.000076301 8 6 0.001281775 0.000168947 0.001314710 9 6 0.001131151 0.000154112 0.001158748 10 1 0.000000794 -0.000056571 -0.000087406 11 1 0.000049222 -0.000015601 -0.000003536 12 1 0.000145078 0.000063495 0.000222626 13 1 0.000124364 0.000047545 0.000214740 14 6 -0.000059582 -0.000293987 -0.001590688 15 1 -0.000041614 -0.000137704 -0.000235414 16 1 0.000155656 0.000083407 -0.000196353 17 6 0.000301048 -0.000562375 -0.000371358 18 1 0.000099658 -0.000073393 -0.000006884 19 1 0.000036096 -0.000053120 -0.000047807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619103 RMS 0.000804994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009735809 at pt 72 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 6.89641 # 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 16 0 -2.013880 -0.288049 -0.053508 2 8 0 -1.669681 -1.191452 -1.144239 3 8 0 -1.580902 1.319447 -0.303883 4 6 0 1.944882 1.164818 -0.471298 5 6 0 0.745773 0.885633 0.192873 6 6 0 0.514257 -0.399446 0.727070 7 6 0 1.480725 -1.402368 0.568895 8 6 0 2.656999 -1.126323 -0.131086 9 6 0 2.893931 0.154781 -0.643401 10 1 0 2.126410 2.158350 -0.878465 11 1 0 1.301612 -2.400824 0.962699 12 1 0 3.391723 -1.915718 -0.286061 13 1 0 3.813305 0.360121 -1.188645 14 6 0 -0.372628 1.879836 0.243732 15 1 0 -0.201057 2.772247 -0.390179 16 1 0 -0.604552 2.205805 1.276404 17 6 0 -0.823086 -0.677751 1.307916 18 1 0 -1.048624 -0.053541 2.188075 19 1 0 -0.949600 -1.725318 1.627198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457500 0.000000 3 O 1.683508 2.649282 0.000000 4 C 4.237590 4.366913 3.533142 0.000000 5 C 3.008973 3.454935 2.418342 1.398903 0.000000 6 C 2.648242 2.983062 2.899508 2.435097 1.410813 7 C 3.720397 3.592266 4.188505 2.808539 2.432385 8 C 4.746139 4.444197 4.896065 2.423259 2.793869 9 C 4.962930 4.784322 4.636361 1.396599 2.418281 10 H 4.879285 5.069726 3.844224 1.088964 2.161882 11 H 4.060663 3.838015 4.873760 3.896659 3.420876 12 H 5.650127 5.184481 5.932420 3.408425 3.883040 13 H 5.971996 5.698463 5.549826 2.157111 3.405071 14 C 2.735285 3.611319 1.440085 2.528513 1.497281 15 H 3.572826 4.293760 2.005504 2.682437 2.189921 16 H 3.158192 4.305273 2.058203 3.261554 2.177217 17 C 1.850225 2.644557 2.676001 3.771248 2.479679 18 H 2.451816 3.575594 2.894524 4.185421 2.843016 19 H 2.454223 2.912799 3.660357 4.597239 3.427630 6 7 8 9 10 6 C 0.000000 7 C 1.401761 0.000000 8 C 2.419943 1.396350 0.000000 9 C 2.801465 2.427247 1.399940 0.000000 10 H 3.423317 3.897496 3.410158 2.158387 0.000000 11 H 2.163554 1.088153 2.158192 3.412646 4.985604 12 H 3.406659 2.155549 1.089487 2.159272 4.306970 13 H 3.889810 3.411194 2.159859 1.088441 2.485046 14 C 2.493052 3.783321 4.284405 3.799109 2.753559 15 H 3.437958 4.601699 4.840916 4.061306 2.456094 16 H 2.888050 4.227040 4.870506 4.486841 3.479061 17 C 1.484359 2.525622 3.792484 4.279832 4.639316 18 H 2.167206 3.292216 4.501223 4.858436 4.937304 19 H 2.170495 2.670353 4.056836 4.843875 5.551853 11 12 13 14 15 11 H 0.000000 12 H 2.482598 0.000000 13 H 4.308097 2.484317 0.000000 14 C 4.652317 5.371895 4.677956 0.000000 15 H 5.554185 5.907278 4.750895 1.108006 0.000000 16 H 4.995289 5.949661 5.385209 1.107455 1.805870 17 C 2.757263 4.673108 5.367133 2.806537 3.895245 18 H 3.540466 5.413477 5.933945 2.824072 3.918015 19 H 2.442504 4.748042 5.912977 3.904359 4.985803 16 17 18 19 16 H 0.000000 17 C 2.891997 0.000000 18 H 2.476487 1.102354 0.000000 19 H 3.961799 1.102427 1.766134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8568596 0.8425940 0.6973578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2038201900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000577 -0.000102 -0.000109 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740914784444E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001526088 -0.000236496 0.001746494 2 8 -0.000319188 0.002260965 -0.000847686 3 8 -0.001685315 0.000255864 0.001735343 4 6 0.000197946 -0.000457097 -0.000595628 5 6 -0.000233739 -0.000614894 -0.001406974 6 6 0.000070917 -0.000489465 -0.000930424 7 6 0.000557003 -0.000130681 0.000023475 8 6 0.001172022 0.000175624 0.001242587 9 6 0.001001361 0.000137975 0.001013810 10 1 0.000002477 -0.000053747 -0.000084093 11 1 0.000050477 -0.000007935 0.000010977 12 1 0.000129076 0.000062599 0.000208880 13 1 0.000106776 0.000041225 0.000186294 14 6 -0.000025369 -0.000247722 -0.001432339 15 1 -0.000043866 -0.000136650 -0.000212769 16 1 0.000150800 0.000077804 -0.000193836 17 6 0.000277172 -0.000521686 -0.000402086 18 1 0.000083770 -0.000066629 -0.000013068 19 1 0.000033766 -0.000049055 -0.000048958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260965 RMS 0.000721049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011558857 at pt 72 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 = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 7.16188 # 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 16 0 -2.018410 -0.288626 -0.048452 2 8 0 -1.672167 -1.178561 -1.149716 3 8 0 -1.591272 1.320749 -0.293225 4 6 0 1.946247 1.161525 -0.476103 5 6 0 0.743969 0.880771 0.181799 6 6 0 0.514779 -0.403089 0.719814 7 6 0 1.485217 -1.403397 0.569568 8 6 0 2.666433 -1.124785 -0.121104 9 6 0 2.901981 0.155617 -0.635546 10 1 0 2.126407 2.153922 -0.886712 11 1 0 1.306685 -2.401526 0.964470 12 1 0 3.406050 -1.911371 -0.266661 13 1 0 3.825495 0.363731 -1.172669 14 6 0 -0.372239 1.877838 0.232370 15 1 0 -0.203287 2.762913 -0.412713 16 1 0 -0.590541 2.215561 1.264484 17 6 0 -0.820872 -0.682040 1.304462 18 1 0 -1.041208 -0.059516 2.187351 19 1 0 -0.946288 -1.730225 1.622352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457619 0.000000 3 O 1.682988 2.643232 0.000000 4 C 4.243150 4.361499 3.545820 0.000000 5 C 3.008529 3.442601 2.423341 1.398974 0.000000 6 C 2.649601 2.979805 2.904018 2.434611 1.410775 7 C 3.728279 3.602161 4.198830 2.807989 2.432538 8 C 4.759432 4.459192 4.913076 2.423201 2.794615 9 C 4.975166 4.792415 4.654465 1.396675 2.418867 10 H 4.883465 5.060018 3.855845 1.088994 2.161888 11 H 4.067752 3.852140 4.882139 3.896103 3.420921 12 H 5.666187 5.206254 5.951515 3.408457 3.883793 13 H 5.986707 5.709946 5.570518 2.157140 3.405542 14 C 2.735381 3.597437 1.439667 2.527927 1.497538 15 H 3.569209 4.270364 2.005148 2.681223 2.189337 16 H 3.167580 4.303295 2.056359 3.252065 2.175957 17 C 1.849121 2.644660 2.675311 3.771749 2.480218 18 H 2.450761 3.575806 2.891533 4.184473 2.844862 19 H 2.453414 2.918150 3.659766 4.597009 3.427750 6 7 8 9 10 6 C 0.000000 7 C 1.401763 0.000000 8 C 2.420249 1.396397 0.000000 9 C 2.801408 2.426942 1.399844 0.000000 10 H 3.422948 3.896973 3.409942 2.158199 0.000000 11 H 2.163497 1.088155 2.158113 3.412331 4.985070 12 H 3.406977 2.155670 1.089466 2.159306 4.306803 13 H 3.889774 3.411017 2.159836 1.088435 2.484644 14 C 2.495402 3.785545 4.286516 3.799979 2.751690 15 H 3.438285 4.601529 4.840922 4.060830 2.454184 16 H 2.894084 4.229485 4.866790 4.477856 3.466013 17 C 1.484450 2.525564 3.793357 4.280764 4.640084 18 H 2.166288 3.287258 4.495594 4.854253 4.937910 19 H 2.170388 2.669717 4.056840 4.843933 5.551888 11 12 13 14 15 11 H 0.000000 12 H 2.482593 0.000000 13 H 4.307948 2.484527 0.000000 14 C 4.654859 5.374254 4.678421 0.000000 15 H 5.554105 5.907417 4.750231 1.108167 0.000000 16 H 5.000697 5.945478 5.373115 1.107688 1.806253 17 C 2.756578 4.674029 5.368291 2.811340 3.898436 18 H 3.534551 5.406445 5.929053 2.832457 3.927919 19 H 2.441176 4.748055 5.913266 3.908927 4.988170 16 17 18 19 16 H 0.000000 17 C 2.907017 0.000000 18 H 2.496149 1.102532 0.000000 19 H 3.977921 1.102486 1.766211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8642801 0.8394988 0.6952152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1307613975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000580 -0.000100 -0.000123 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744648138338E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001341695 -0.000207914 0.001406384 2 8 -0.000490758 0.001955715 -0.000798228 3 8 -0.001466913 0.000250145 0.001747375 4 6 0.000190848 -0.000419883 -0.000564615 5 6 -0.000186779 -0.000546037 -0.001256807 6 6 0.000090208 -0.000426792 -0.000820069 7 6 0.000546922 -0.000076879 0.000103867 8 6 0.001070113 0.000182835 0.001167314 9 6 0.000880358 0.000125723 0.000880674 10 1 0.000002914 -0.000050871 -0.000080055 11 1 0.000051177 -0.000001548 0.000022462 12 1 0.000114613 0.000062132 0.000194974 13 1 0.000091277 0.000036156 0.000160008 14 6 -0.000003082 -0.000210696 -0.001290516 15 1 -0.000045364 -0.000135189 -0.000190573 16 1 0.000143249 0.000071112 -0.000191346 17 6 0.000251512 -0.000497229 -0.000422430 18 1 0.000070322 -0.000063826 -0.000016623 19 1 0.000031079 -0.000046953 -0.000051795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955715 RMS 0.000648309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013556822 at pt 72 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 7.42738 # 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 16 0 -2.022812 -0.289158 -0.043934 2 8 0 -1.675892 -1.166254 -1.155356 3 8 0 -1.601297 1.322108 -0.281609 4 6 0 1.947645 1.158216 -0.481100 5 6 0 0.742384 0.875996 0.170910 6 6 0 0.515477 -0.406580 0.712787 7 6 0 1.490080 -1.404100 0.570947 8 6 0 2.675917 -1.123032 -0.110798 9 6 0 2.909799 0.156456 -0.628055 10 1 0 2.126384 2.149392 -0.895343 11 1 0 1.312368 -2.401723 0.967504 12 1 0 3.420385 -1.906725 -0.246765 13 1 0 3.837079 0.367180 -1.157608 14 6 0 -0.371594 1.875924 0.221086 15 1 0 -0.205664 2.753229 -0.435552 16 1 0 -0.575945 2.225806 1.252253 17 6 0 -0.818675 -0.686581 1.300531 18 1 0 -1.034333 -0.065987 2.186166 19 1 0 -0.942931 -1.735484 1.616694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457708 0.000000 3 O 1.682362 2.638360 0.000000 4 C 4.248592 4.357500 3.558321 0.000000 5 C 3.008330 3.431884 2.428297 1.399078 0.000000 6 C 2.651287 2.978113 2.908250 2.434145 1.410716 7 C 3.736520 3.613872 4.208999 2.807425 2.432678 8 C 4.772617 4.475624 4.929751 2.423138 2.795358 9 C 4.987025 4.801684 4.672125 1.396731 2.419457 10 H 4.887459 5.051576 3.867386 1.089025 2.161918 11 H 4.075459 3.868154 4.890464 3.895535 3.420948 12 H 5.682082 5.229328 5.970248 3.408481 3.884544 13 H 6.000781 5.722261 5.590634 2.157165 3.406023 14 C 2.735752 3.584778 1.439300 2.527259 1.497771 15 H 3.565320 4.247592 2.004893 2.680090 2.188743 16 H 3.177825 4.302620 2.054447 3.242340 2.174690 17 C 1.848101 2.645050 2.674040 3.772269 2.480846 18 H 2.449539 3.576026 2.887589 4.183919 2.846983 19 H 2.452690 2.923272 3.658670 4.596702 3.427887 6 7 8 9 10 6 C 0.000000 7 C 1.401790 0.000000 8 C 2.420557 1.396419 0.000000 9 C 2.801365 2.426632 1.399766 0.000000 10 H 3.422587 3.896434 3.409730 2.158003 0.000000 11 H 2.163449 1.088159 2.158020 3.412019 4.984523 12 H 3.407296 2.155774 1.089447 2.159351 4.306644 13 H 3.889745 3.410827 2.159823 1.088429 2.484258 14 C 2.497697 3.787716 4.288497 3.800677 2.749744 15 H 3.438477 4.601302 4.840907 4.060345 2.452443 16 H 2.900290 4.231886 4.862842 4.468577 3.452620 17 C 1.484522 2.525367 3.794010 4.281550 4.640903 18 H 2.165355 3.282094 4.489916 4.850309 4.939001 19 H 2.170251 2.668884 4.056524 4.843745 5.551873 11 12 13 14 15 11 H 0.000000 12 H 2.482581 0.000000 13 H 4.307793 2.484736 0.000000 14 C 4.657374 5.376469 4.678678 0.000000 15 H 5.553964 5.907542 4.749565 1.108319 0.000000 16 H 5.006079 5.941003 5.360662 1.107918 1.806646 17 C 2.755715 4.674667 5.369255 2.816294 3.901545 18 H 3.528145 5.399258 5.924450 2.841088 3.938029 19 H 2.439610 4.747666 5.913243 3.913620 4.990373 16 17 18 19 16 H 0.000000 17 C 2.922883 0.000000 18 H 2.516869 1.102722 0.000000 19 H 3.994912 1.102541 1.766317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8714218 0.8363337 0.6930208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0485582650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000580 -0.000103 -0.000138 Rot= 1.000000 0.000206 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748035692272E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001185115 -0.000169117 0.001138393 2 8 -0.000605114 0.001700050 -0.000741009 3 8 -0.001257723 0.000240063 0.001706360 4 6 0.000177445 -0.000385411 -0.000530628 5 6 -0.000151190 -0.000488396 -0.001116373 6 6 0.000103329 -0.000377272 -0.000719947 7 6 0.000531407 -0.000034289 0.000165229 8 6 0.000974857 0.000189298 0.001089450 9 6 0.000769347 0.000116714 0.000760927 10 1 0.000002471 -0.000048044 -0.000075529 11 1 0.000051165 0.000003640 0.000030940 12 1 0.000101426 0.000061822 0.000180912 13 1 0.000077730 0.000032117 0.000136371 14 6 0.000009389 -0.000182129 -0.001163015 15 1 -0.000046211 -0.000133156 -0.000169101 16 1 0.000133646 0.000063598 -0.000188349 17 6 0.000225867 -0.000480726 -0.000431414 18 1 0.000059077 -0.000063088 -0.000018355 19 1 0.000028198 -0.000045674 -0.000054862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706360 RMS 0.000584184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015694482 at pt 72 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 7.69289 # 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 16 0 -2.027107 -0.289606 -0.039864 2 8 0 -1.680694 -1.154436 -1.161102 3 8 0 -1.610875 1.323493 -0.269287 4 6 0 1.949025 1.154895 -0.486250 5 6 0 0.740977 0.871277 0.160260 6 6 0 0.516328 -0.409969 0.706009 7 6 0 1.495287 -1.404504 0.572984 8 6 0 2.685426 -1.121050 -0.100226 9 6 0 2.917356 0.157321 -0.620943 10 1 0 2.126260 2.144775 -0.904303 11 1 0 1.318640 -2.401460 0.971702 12 1 0 3.434707 -1.901750 -0.226478 13 1 0 3.848031 0.370516 -1.143494 14 6 0 -0.370746 1.874054 0.209878 15 1 0 -0.208175 2.743200 -0.458586 16 1 0 -0.560970 2.236420 1.239678 17 6 0 -0.816513 -0.691432 1.296170 18 1 0 -1.027956 -0.073125 2.184663 19 1 0 -0.939568 -1.741194 1.610142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457775 0.000000 3 O 1.681658 2.634453 0.000000 4 C 4.253877 4.354687 3.570489 0.000000 5 C 3.008320 3.422573 2.433151 1.399212 0.000000 6 C 2.653276 2.977791 2.912231 2.433702 1.410639 7 C 3.745108 3.627181 4.218961 2.806845 2.432797 8 C 4.785699 4.493281 4.945966 2.423062 2.796087 9 C 4.998511 4.811916 4.689190 1.396768 2.420048 10 H 4.891208 5.044168 3.878650 1.089055 2.161966 11 H 4.083775 3.885863 4.898713 3.894955 3.420956 12 H 5.697828 5.253507 5.988483 3.408491 3.885283 13 H 6.014233 5.735206 5.609996 2.157184 3.406511 14 C 2.736298 3.573136 1.438970 2.526484 1.497983 15 H 3.561145 4.225329 2.004737 2.678990 2.188140 16 H 3.188667 4.302957 2.052489 3.232430 2.173437 17 C 1.847158 2.645632 2.672376 3.772817 2.481558 18 H 2.448201 3.576233 2.883089 4.183806 2.849426 19 H 2.452013 2.928027 3.657213 4.596321 3.428031 6 7 8 9 10 6 C 0.000000 7 C 1.401840 0.000000 8 C 2.420876 1.396420 0.000000 9 C 2.801349 2.426322 1.399704 0.000000 10 H 3.422236 3.895880 3.409519 2.157800 0.000000 11 H 2.163408 1.088164 2.157912 3.411711 4.983964 12 H 3.407621 2.155863 1.089428 2.159404 4.306488 13 H 3.889738 3.410630 2.159821 1.088424 2.483889 14 C 2.499962 3.789838 4.290338 3.801191 2.747677 15 H 3.438555 4.601018 4.840845 4.059812 2.450788 16 H 2.906674 4.234266 4.858708 4.459072 3.438933 17 C 1.484579 2.525052 3.794479 4.282228 4.641773 18 H 2.164415 3.276711 4.484203 4.846650 4.940634 19 H 2.170080 2.667878 4.055924 4.843342 5.551800 11 12 13 14 15 11 H 0.000000 12 H 2.482557 0.000000 13 H 4.307635 2.484943 0.000000 14 C 4.659874 5.378529 4.678709 0.000000 15 H 5.553775 5.907624 4.748845 1.108462 0.000000 16 H 5.011455 5.936287 5.347934 1.108145 1.807039 17 C 2.754696 4.675061 5.370071 2.821428 3.904605 18 H 3.521212 5.391923 5.920193 2.850124 3.948479 19 H 2.437839 4.746918 5.912946 3.918458 4.992430 16 17 18 19 16 H 0.000000 17 C 2.939526 0.000000 18 H 2.538714 1.102919 0.000000 19 H 4.012729 1.102597 1.766449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8783090 0.8331254 0.6907980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9592028280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000575 -0.000109 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751109007613E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001049600 -0.000128984 0.000929347 2 8 -0.000674389 0.001487470 -0.000680441 3 8 -0.001062554 0.000225893 0.001626096 4 6 0.000160607 -0.000353270 -0.000494262 5 6 -0.000124000 -0.000439129 -0.000986372 6 6 0.000111635 -0.000337616 -0.000629256 7 6 0.000510226 -0.000001385 0.000209061 8 6 0.000885224 0.000194141 0.001009616 9 6 0.000668823 0.000109740 0.000655022 10 1 0.000001558 -0.000045288 -0.000070620 11 1 0.000050352 0.000007761 0.000036654 12 1 0.000089270 0.000061428 0.000166768 13 1 0.000065934 0.000028854 0.000115571 14 6 0.000014361 -0.000160346 -0.001047943 15 1 -0.000046520 -0.000130506 -0.000148588 16 1 0.000122682 0.000055588 -0.000184628 17 6 0.000201339 -0.000466717 -0.000429759 18 1 0.000049747 -0.000063180 -0.000018924 19 1 0.000025304 -0.000044455 -0.000057341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626096 RMS 0.000526667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.017958986 at pt 72 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 7.95843 # 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 16 0 -2.031312 -0.289951 -0.036155 2 8 0 -1.686429 -1.142998 -1.166917 3 8 0 -1.619941 1.324877 -0.256480 4 6 0 1.950350 1.151564 -0.491520 5 6 0 0.739717 0.866587 0.149878 6 6 0 0.517313 -0.413295 0.699491 7 6 0 1.500803 -1.404638 0.575618 8 6 0 2.694937 -1.118835 -0.089444 9 6 0 2.924641 0.158229 -0.614206 10 1 0 2.125981 2.140080 -0.913536 11 1 0 1.325456 -2.400785 0.976943 12 1 0 3.448993 -1.896428 -0.205898 13 1 0 3.858360 0.373782 -1.130308 14 6 0 -0.369746 1.872192 0.198729 15 1 0 -0.210812 2.732824 -0.481742 16 1 0 -0.545791 2.247304 1.226724 17 6 0 -0.814394 -0.696625 1.291434 18 1 0 -1.022024 -0.081030 2.182953 19 1 0 -0.936226 -1.747403 1.602676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457826 0.000000 3 O 1.680904 2.631296 0.000000 4 C 4.258985 4.352854 3.582214 0.000000 5 C 3.008453 3.414464 2.437856 1.399369 0.000000 6 C 2.655537 2.978661 2.915987 2.433287 1.410545 7 C 3.754014 3.641885 4.228673 2.806251 2.432893 8 C 4.798679 4.511973 4.961633 2.422971 2.796795 9 C 5.009638 4.822929 4.705557 1.396786 2.420638 10 H 4.894684 5.037586 3.889501 1.089086 2.162027 11 H 4.092662 3.905076 4.906858 3.894363 3.420943 12 H 5.713434 5.278615 6.006119 3.408485 3.886002 13 H 6.027101 5.748621 5.628494 2.157197 3.407003 14 C 2.736939 3.562304 1.438665 2.525587 1.498177 15 H 3.556675 4.203440 2.004671 2.677891 2.187531 16 H 3.199890 4.304035 2.050503 3.222379 2.172212 17 C 1.846284 2.646353 2.670470 3.773398 2.482346 18 H 2.446784 3.576428 2.878352 4.184149 2.852211 19 H 2.451356 2.932363 3.655520 4.595866 3.428170 6 7 8 9 10 6 C 0.000000 7 C 1.401912 0.000000 8 C 2.421209 1.396405 0.000000 9 C 2.801369 2.426015 1.399654 0.000000 10 H 3.421900 3.895312 3.409306 2.157589 0.000000 11 H 2.163375 1.088172 2.157789 3.411407 4.983394 12 H 3.407955 2.155939 1.089409 2.159462 4.306334 13 H 3.889762 3.410431 2.159828 1.088419 2.483533 14 C 2.502216 3.791913 4.292035 3.801515 2.745460 15 H 3.438539 4.600677 4.840719 4.059207 2.449162 16 H 2.913238 4.236645 4.854432 4.449399 3.424993 17 C 1.484626 2.524640 3.794798 4.282828 4.642693 18 H 2.163474 3.271104 4.478463 4.843296 4.942825 19 H 2.169876 2.666729 4.055085 4.842757 5.551663 11 12 13 14 15 11 H 0.000000 12 H 2.482518 0.000000 13 H 4.307474 2.485150 0.000000 14 C 4.662366 5.380426 4.678509 0.000000 15 H 5.553542 5.907643 4.748040 1.108598 0.000000 16 H 5.016840 5.931376 5.335001 1.108366 1.807428 17 C 2.753547 4.675254 5.370776 2.826753 3.907632 18 H 3.513743 5.384448 5.916309 2.859665 3.959349 19 H 2.435910 4.745871 5.912418 3.923446 4.994343 16 17 18 19 16 H 0.000000 17 C 2.956865 0.000000 18 H 2.561701 1.103121 0.000000 19 H 4.031310 1.102656 1.766603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8849723 0.8298951 0.6885655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8644756426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000568 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753893122871E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.23D-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 16 -0.000930055 -0.000092897 0.000766610 2 8 -0.000708538 0.001310068 -0.000618938 3 8 -0.000884541 0.000208751 0.001519603 4 6 0.000143085 -0.000323103 -0.000456052 5 6 -0.000103025 -0.000395995 -0.000866949 6 6 0.000115956 -0.000304592 -0.000547540 7 6 0.000483902 0.000023341 0.000237178 8 6 0.000800132 0.000196395 0.000928754 9 6 0.000578595 0.000104138 0.000562519 10 1 0.000000532 -0.000042591 -0.000065376 11 1 0.000048720 0.000010951 0.000039948 12 1 0.000077950 0.000060757 0.000152635 13 1 0.000055696 0.000026135 0.000097571 14 6 0.000013962 -0.000143441 -0.000943777 15 1 -0.000046424 -0.000127323 -0.000129194 16 1 0.000110996 0.000047403 -0.000180222 17 6 0.000178502 -0.000451819 -0.000419086 18 1 0.000042023 -0.000063334 -0.000018836 19 1 0.000022531 -0.000042842 -0.000058848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519603 RMS 0.000474321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020379425 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 8.22398 # 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 16 0 -2.035439 -0.290189 -0.032724 2 8 0 -1.692966 -1.131836 -1.172774 3 8 0 -1.628461 1.326230 -0.243366 4 6 0 1.951600 1.148227 -0.496870 5 6 0 0.738576 0.861909 0.139782 6 6 0 0.518417 -0.416587 0.693234 7 6 0 1.506586 -1.404530 0.578781 8 6 0 2.704428 -1.116388 -0.078501 9 6 0 2.931658 0.159195 -0.607819 10 1 0 2.125524 2.135321 -0.922984 11 1 0 1.332756 -2.399744 0.983092 12 1 0 3.463214 -1.890759 -0.185118 13 1 0 3.868099 0.377015 -1.117995 14 6 0 -0.368635 1.870306 0.187615 15 1 0 -0.213578 2.722095 -0.504984 16 1 0 -0.530542 2.258385 1.213352 17 6 0 -0.812321 -0.702169 1.286373 18 1 0 -1.016486 -0.089745 2.181123 19 1 0 -0.932919 -1.754127 1.594318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457865 0.000000 3 O 1.680122 2.628697 0.000000 4 C 4.263913 4.351826 3.593436 0.000000 5 C 3.008696 3.407377 2.442388 1.399547 0.000000 6 C 2.658039 2.980567 2.919540 2.432900 1.410436 7 C 3.763195 3.657792 4.238101 2.805643 2.432963 8 C 4.811553 4.531528 4.976694 2.422863 2.797478 9 C 5.020432 4.834571 4.721174 1.396785 2.421224 10 H 4.897885 5.031657 3.899860 1.089118 2.162100 11 H 4.102054 3.925600 4.914864 3.893759 3.420907 12 H 5.728895 5.304490 6.023086 3.408460 3.886694 13 H 6.039432 5.762384 5.646074 2.157205 3.407498 14 C 2.737613 3.552093 1.438375 2.524561 1.498355 15 H 3.551909 4.181784 2.004688 2.676774 2.186918 16 H 3.211331 4.305627 2.048503 3.212217 2.171027 17 C 1.845471 2.647178 2.668443 3.774014 2.483202 18 H 2.445315 3.576619 2.873612 4.184944 2.855339 19 H 2.450701 2.936276 3.653691 4.595343 3.428297 6 7 8 9 10 6 C 0.000000 7 C 1.402002 0.000000 8 C 2.421558 1.396377 0.000000 9 C 2.801428 2.425713 1.399615 0.000000 10 H 3.421577 3.894731 3.409090 2.157373 0.000000 11 H 2.163349 1.088180 2.157653 3.411108 4.982813 12 H 3.408301 2.156003 1.089391 2.159523 4.306179 13 H 3.889823 3.410233 2.159845 1.088415 2.483191 14 C 2.504474 3.793945 4.293585 3.801651 2.743081 15 H 3.438439 4.600277 4.840516 4.058515 2.447535 16 H 2.919985 4.239047 4.850052 4.439605 3.410830 17 C 1.484667 2.524149 3.794994 4.283374 4.643656 18 H 2.162537 3.265280 4.472706 4.840249 4.945566 19 H 2.169641 2.665468 4.054051 4.842021 5.551458 11 12 13 14 15 11 H 0.000000 12 H 2.482465 0.000000 13 H 4.307311 2.485355 0.000000 14 C 4.664852 5.382156 4.678082 0.000000 15 H 5.553265 5.907583 4.747133 1.108729 0.000000 16 H 5.022257 5.926314 5.321915 1.108582 1.807809 17 C 2.752289 4.675279 5.371402 2.832270 3.910631 18 H 3.505754 5.376844 5.912801 2.869771 3.970677 19 H 2.433865 4.744581 5.911699 3.928581 4.996107 16 17 18 19 16 H 0.000000 17 C 2.974829 0.000000 18 H 2.585815 1.103324 0.000000 19 H 4.050592 1.102719 1.766774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8914433 0.8266601 0.6863380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7658936593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000559 -0.000127 -0.000185 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756408642692E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000822853 -0.000063410 0.000639023 2 8 -0.000715432 0.001159941 -0.000557698 3 8 -0.000725224 0.000190059 0.001398169 4 6 0.000126427 -0.000294443 -0.000416328 5 6 -0.000086357 -0.000356969 -0.000758161 6 6 0.000117053 -0.000276115 -0.000474367 7 6 0.000452777 0.000041400 0.000251745 8 6 0.000719092 0.000195729 0.000847553 9 6 0.000498314 0.000098979 0.000482583 10 1 -0.000000353 -0.000039918 -0.000059846 11 1 0.000046310 0.000013333 0.000041197 12 1 0.000067339 0.000059667 0.000138617 13 1 0.000046834 0.000023781 0.000082207 14 6 0.000009897 -0.000129660 -0.000849343 15 1 -0.000046059 -0.000123793 -0.000110990 16 1 0.000099123 0.000039294 -0.000175353 17 6 0.000157538 -0.000434163 -0.000401301 18 1 0.000035617 -0.000063100 -0.000018442 19 1 0.000019956 -0.000040611 -0.000059265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398169 RMS 0.000426161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023021737 at pt 72 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 8.48954 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.039497 -0.290325 -0.029504 2 8 0 -1.700188 -1.120864 -1.178651 3 8 0 -1.636425 1.327531 -0.230075 4 6 0 1.952772 1.144889 -0.502262 5 6 0 0.737535 0.857233 0.129976 6 6 0 0.519621 -0.419862 0.687228 7 6 0 1.512591 -1.404208 0.582400 8 6 0 2.713873 -1.113720 -0.067446 9 6 0 2.938420 0.160226 -0.601748 10 1 0 2.124893 2.130511 -0.932578 11 1 0 1.340463 -2.398382 0.990011 12 1 0 3.477334 -1.884755 -0.164225 13 1 0 3.877295 0.380240 -1.106472 14 6 0 -0.367451 1.868376 0.176502 15 1 0 -0.216479 2.710993 -0.528314 16 1 0 -0.515320 2.269626 1.199516 17 6 0 -0.810295 -0.708057 1.281037 18 1 0 -1.011290 -0.099275 2.179233 19 1 0 -0.929653 -1.761353 1.585116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457897 0.000000 3 O 1.679332 2.626500 0.000000 4 C 4.268672 4.351466 3.604133 0.000000 5 C 3.009025 3.401156 2.446732 1.399740 0.000000 6 C 2.660746 2.983364 2.922903 2.432541 1.410315 7 C 3.772597 3.674715 4.247212 2.805022 2.433005 8 C 4.824308 4.551786 4.991117 2.422737 2.798132 9 C 5.030916 4.846720 4.736026 1.396768 2.421804 10 H 4.900831 5.026255 3.909706 1.089150 2.162179 11 H 4.111866 3.947240 4.922692 3.893145 3.420850 12 H 5.744196 5.330978 6.039342 3.408417 3.887358 13 H 6.051276 5.776404 5.662732 2.157208 3.407993 14 C 2.738279 3.542342 1.438093 2.523408 1.498522 15 H 3.546847 4.160224 2.004784 2.675633 2.186302 16 H 3.222880 4.307553 2.046496 3.201962 2.169888 17 C 1.844710 2.648090 2.666377 3.774666 2.484120 18 H 2.443815 3.576816 2.869030 4.186171 2.858803 19 H 2.450036 2.939789 3.651801 4.594754 3.428402 6 7 8 9 10 6 C 0.000000 7 C 1.402111 0.000000 8 C 2.421924 1.396339 0.000000 9 C 2.801526 2.425417 1.399585 0.000000 10 H 3.421267 3.894137 3.408868 2.157150 0.000000 11 H 2.163331 1.088190 2.157505 3.410812 4.982223 12 H 3.408659 2.156059 1.089374 2.159584 4.306022 13 H 3.889922 3.410039 2.159871 1.088411 2.482861 14 C 2.506744 3.795933 4.294992 3.801609 2.740539 15 H 3.438261 4.599810 4.840227 4.057733 2.445898 16 H 2.926924 4.241498 4.845607 4.429722 3.396454 17 C 1.484702 2.523592 3.795093 4.283883 4.644662 18 H 2.161607 3.259249 4.466935 4.837500 4.948834 19 H 2.169377 2.664122 4.052859 4.841160 5.551184 11 12 13 14 15 11 H 0.000000 12 H 2.482397 0.000000 13 H 4.307145 2.485558 0.000000 14 C 4.667332 5.383721 4.677439 0.000000 15 H 5.552936 5.907430 4.746121 1.108857 0.000000 16 H 5.027735 5.921145 5.308712 1.108794 1.808178 17 C 2.750937 4.675165 5.371972 2.837977 3.913601 18 H 3.497268 5.369124 5.909658 2.880470 3.982480 19 H 2.431744 4.743096 5.910822 3.933852 4.997708 16 17 18 19 16 H 0.000000 17 C 2.993367 0.000000 18 H 2.611038 1.103527 0.000000 19 H 4.070522 1.102789 1.766959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8977516 0.8234346 0.6841255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6647170242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000549 -0.000137 -0.000201 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758673242490E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000725507 -0.000041165 0.000537419 2 8 -0.000701191 0.001030205 -0.000497313 3 8 -0.000584800 0.000171148 0.001270823 4 6 0.000111821 -0.000267032 -0.000375585 5 6 -0.000072851 -0.000320813 -0.000659624 6 6 0.000115385 -0.000250424 -0.000409319 7 6 0.000417773 0.000053959 0.000254779 8 6 0.000641653 0.000191814 0.000766906 9 6 0.000427272 0.000093988 0.000414039 10 1 -0.000000945 -0.000037232 -0.000054084 11 1 0.000043210 0.000015004 0.000040763 12 1 0.000057365 0.000058074 0.000124822 13 1 0.000039186 0.000021668 0.000069241 14 6 0.000003444 -0.000117584 -0.000763734 15 1 -0.000045564 -0.000120168 -0.000093951 16 1 0.000087455 0.000031429 -0.000170353 17 6 0.000138404 -0.000412930 -0.000378235 18 1 0.000030280 -0.000062244 -0.000017974 19 1 0.000017609 -0.000037698 -0.000058618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270823 RMS 0.000381532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 72 Maximum DWI gradient std dev = 0.026005510 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 8.75511 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.043492 -0.290373 -0.026439 2 8 0 -1.707988 -1.110017 -1.184525 3 8 0 -1.643844 1.328764 -0.216690 4 6 0 1.953876 1.141560 -0.507652 5 6 0 0.736579 0.852556 0.120453 6 6 0 0.520909 -0.423128 0.681460 7 6 0 1.518764 -1.403696 0.586397 8 6 0 2.723245 -1.110847 -0.056325 9 6 0 2.944946 0.161329 -0.595949 10 1 0 2.124116 2.125668 -0.942241 11 1 0 1.348490 -2.396740 0.997557 12 1 0 3.491313 -1.878442 -0.143305 13 1 0 3.886004 0.383478 -1.095640 14 6 0 -0.366221 1.866387 0.165346 15 1 0 -0.219533 2.699491 -0.551774 16 1 0 -0.500185 2.281026 1.185155 17 6 0 -0.808314 -0.714269 1.275466 18 1 0 -1.006394 -0.109591 2.177324 19 1 0 -0.926427 -1.769049 1.575132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457924 0.000000 3 O 1.678546 2.624589 0.000000 4 C 4.273284 4.351667 3.614319 0.000000 5 C 3.009428 3.395669 2.450888 1.399948 0.000000 6 C 2.663625 2.986921 2.926082 2.432207 1.410181 7 C 3.782158 3.692471 4.255981 2.804389 2.433021 8 C 4.836926 4.572599 5.004886 2.422594 2.798758 9 C 5.041120 4.859273 4.750130 1.396735 2.422377 10 H 4.903560 5.021293 3.919057 1.089182 2.162266 11 H 4.122000 3.969785 4.930298 3.892520 3.420770 12 H 5.759313 5.357924 6.054865 3.408354 3.887992 13 H 6.062688 5.790611 5.678498 2.157205 3.408488 14 C 2.738911 3.532912 1.437814 2.522133 1.498678 15 H 3.541481 4.138625 2.004953 2.674472 2.185682 16 H 3.234478 4.309680 2.044488 3.191614 2.168802 17 C 1.843992 2.649072 2.664324 3.775356 2.485094 18 H 2.442299 3.577026 2.864701 4.187801 2.862586 19 H 2.449355 2.942935 3.649898 4.594103 3.428482 6 7 8 9 10 6 C 0.000000 7 C 1.402236 0.000000 8 C 2.422306 1.396291 0.000000 9 C 2.801663 2.425127 1.399563 0.000000 10 H 3.420970 3.893533 3.408641 2.156921 0.000000 11 H 2.163320 1.088201 2.157346 3.410520 4.981625 12 H 3.409029 2.156107 1.089356 2.159646 4.305860 13 H 3.890059 3.409848 2.159905 1.088407 2.482540 14 C 2.509034 3.797880 4.296261 3.801397 2.737838 15 H 3.438003 4.599266 4.839843 4.056864 2.444264 16 H 2.934074 4.244036 4.841134 4.419771 3.381850 17 C 1.484736 2.522978 3.795109 4.284370 4.645709 18 H 2.160687 3.253026 4.461156 4.835031 4.952592 19 H 2.169086 2.662712 4.051541 4.840194 5.550838 11 12 13 14 15 11 H 0.000000 12 H 2.482315 0.000000 13 H 4.306978 2.485761 0.000000 14 C 4.669803 5.385126 4.676593 0.000000 15 H 5.552539 5.907173 4.745012 1.108982 0.000000 16 H 5.033318 5.915914 5.295410 1.109001 1.808536 17 C 2.749499 4.674933 5.372505 2.843870 3.916532 18 H 3.488320 5.361298 5.906857 2.891776 3.994755 19 H 2.429575 4.741457 5.909812 3.939253 4.999127 16 17 18 19 16 H 0.000000 17 C 3.012456 0.000000 18 H 2.637365 1.103729 0.000000 19 H 4.091072 1.102865 1.767153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9039233 0.8202313 0.6819353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5619928363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000538 -0.000148 -0.000218 Rot= 1.000000 0.000221 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760702681063E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.76D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000636366 -0.000025683 0.000454754 2 8 -0.000670615 0.000915479 -0.000438195 3 8 -0.000462396 0.000153114 0.001144212 4 6 0.000099638 -0.000240658 -0.000334319 5 6 -0.000061665 -0.000286625 -0.000570852 6 6 0.000111401 -0.000226538 -0.000351869 7 6 0.000379754 0.000062011 0.000248313 8 6 0.000567720 0.000184718 0.000687571 9 6 0.000364702 0.000088897 0.000355632 10 1 -0.000001184 -0.000034498 -0.000048170 11 1 0.000039544 0.000016043 0.000038985 12 1 0.000048009 0.000055939 0.000111361 13 1 0.000032593 0.000019723 0.000058406 14 6 -0.000004572 -0.000106194 -0.000686226 15 1 -0.000045072 -0.000116739 -0.000077960 16 1 0.000076255 0.000023868 -0.000165614 17 6 0.000120954 -0.000388033 -0.000351459 18 1 0.000025807 -0.000060677 -0.000017562 19 1 0.000015490 -0.000034147 -0.000057009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144212 RMS 0.000340004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029508041 at pt 71 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.02068 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.047424 -0.290348 -0.023486 2 8 0 -1.716263 -1.099248 -1.190373 3 8 0 -1.650746 1.329915 -0.203252 4 6 0 1.954932 1.138252 -0.512994 5 6 0 0.735698 0.847882 0.111202 6 6 0 0.522263 -0.426385 0.675906 7 6 0 1.525050 -1.403020 0.590693 8 6 0 2.732515 -1.107791 -0.045184 9 6 0 2.951260 0.162506 -0.590371 10 1 0 2.123237 2.120817 -0.951887 11 1 0 1.356742 -2.394859 1.005583 12 1 0 3.505101 -1.871859 -0.122444 13 1 0 3.894289 0.386744 -1.085384 14 6 0 -0.364971 1.864333 0.154089 15 1 0 -0.222764 2.687539 -0.575448 16 1 0 -0.485169 2.292622 1.170188 17 6 0 -0.806377 -0.720778 1.269697 18 1 0 -1.001759 -0.120648 2.175418 19 1 0 -0.923238 -1.777170 1.564434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457948 0.000000 3 O 1.677773 2.622886 0.000000 4 C 4.277777 4.352346 3.624029 0.000000 5 C 3.009897 3.390800 2.454863 1.400167 0.000000 6 C 2.666636 2.991110 2.929074 2.431896 1.410037 7 C 3.791810 3.710873 4.264382 2.803745 2.433012 8 C 4.849382 4.593817 5.018005 2.422435 2.799356 9 C 5.051067 4.872145 4.763524 1.396687 2.422944 10 H 4.906125 5.016717 3.927967 1.089215 2.162357 11 H 4.132348 3.993017 4.937632 3.891887 3.420670 12 H 5.774210 5.385168 6.069649 3.408272 3.888595 13 H 6.073717 5.804953 5.693429 2.157197 3.408983 14 C 2.739495 3.523688 1.437537 2.520743 1.498828 15 H 3.535797 4.116847 2.005195 2.673303 2.185057 16 H 3.246111 4.311916 2.042477 3.181158 2.167773 17 C 1.843309 2.650108 2.662307 3.776084 2.486121 18 H 2.440777 3.577251 2.860662 4.189799 2.866669 19 H 2.448657 2.945747 3.648007 4.593393 3.428534 6 7 8 9 10 6 C 0.000000 7 C 1.402376 0.000000 8 C 2.422705 1.396235 0.000000 9 C 2.801835 2.424842 1.399548 0.000000 10 H 3.420683 3.892918 3.408408 2.156687 0.000000 11 H 2.163315 1.088213 2.157176 3.410231 4.981018 12 H 3.409410 2.156149 1.089338 2.159707 4.305692 13 H 3.890229 3.409660 2.159946 1.088404 2.482229 14 C 2.511348 3.799789 4.297401 3.801030 2.734986 15 H 3.437656 4.598631 4.839358 4.055914 2.442662 16 H 2.941468 4.246712 4.836675 4.409762 3.366972 17 C 1.484769 2.522311 3.795056 4.284843 4.646799 18 H 2.159781 3.246628 4.455371 4.832817 4.956794 19 H 2.168772 2.661254 4.050120 4.839139 5.550422 11 12 13 14 15 11 H 0.000000 12 H 2.482221 0.000000 13 H 4.306809 2.485962 0.000000 14 C 4.672265 5.386377 4.675560 0.000000 15 H 5.552051 5.906801 4.743819 1.109106 0.000000 16 H 5.039069 5.910673 5.282010 1.109205 1.808884 17 C 2.747979 4.674600 5.373013 2.849951 3.919412 18 H 3.478948 5.353382 5.904368 2.903691 4.007495 19 H 2.427378 4.739695 5.908691 3.944779 5.000338 16 17 18 19 16 H 0.000000 17 C 3.032105 0.000000 18 H 2.664813 1.103930 0.000000 19 H 4.112243 1.102946 1.767352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9099809 0.8170619 0.6797721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4586159141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762511499918E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000554378 -0.000015945 0.000385937 2 8 -0.000627574 0.000811992 -0.000380802 3 8 -0.000356418 0.000136756 0.001022780 4 6 0.000089842 -0.000215243 -0.000293117 5 6 -0.000052299 -0.000253912 -0.000491200 6 6 0.000105483 -0.000203876 -0.000301400 7 6 0.000339752 0.000066341 0.000234290 8 6 0.000497344 0.000174666 0.000610321 9 6 0.000309750 0.000083663 0.000306055 10 1 -0.000001081 -0.000031694 -0.000042205 11 1 0.000035458 0.000016510 0.000036179 12 1 0.000039285 0.000053264 0.000098346 13 1 0.000026911 0.000017907 0.000049423 14 6 -0.000013668 -0.000094846 -0.000616176 15 1 -0.000044712 -0.000113812 -0.000062813 16 1 0.000065662 0.000016576 -0.000161537 17 6 0.000105029 -0.000359870 -0.000322244 18 1 0.000022036 -0.000058406 -0.000017262 19 1 0.000013578 -0.000030069 -0.000054572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022780 RMS 0.000301307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033798184 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.28626 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.051295 -0.290268 -0.020612 2 8 0 -1.724909 -1.088528 -1.196169 3 8 0 -1.657162 1.330977 -0.189767 4 6 0 1.955966 1.134980 -0.518236 5 6 0 0.734885 0.843220 0.102209 6 6 0 0.523662 -0.429630 0.670543 7 6 0 1.531389 -1.402203 0.595202 8 6 0 2.741650 -1.104580 -0.034070 9 6 0 2.957387 0.163759 -0.584960 10 1 0 2.122314 2.115987 -0.961421 11 1 0 1.365116 -2.392782 1.013940 12 1 0 3.518645 -1.865053 -0.101728 13 1 0 3.902214 0.390047 -1.075585 14 6 0 -0.363721 1.862215 0.142663 15 1 0 -0.226205 2.675072 -0.599459 16 1 0 -0.470277 2.304488 1.154504 17 6 0 -0.804484 -0.727549 1.263762 18 1 0 -0.997352 -0.132381 2.173529 19 1 0 -0.920081 -1.785662 1.553100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457972 0.000000 3 O 1.677018 2.621343 0.000000 4 C 4.282184 4.353438 3.633318 0.000000 5 C 3.010428 3.386447 2.458667 1.400398 0.000000 6 C 2.669742 2.995803 2.931871 2.431603 1.409882 7 C 3.801480 3.729729 4.272389 2.803089 2.432979 8 C 4.861646 4.615287 5.030479 2.422260 2.799929 9 C 5.060783 4.885253 4.776257 1.396626 2.423507 10 H 4.908584 5.012500 3.936512 1.089247 2.162454 11 H 4.142792 4.016705 4.944640 3.891243 3.420549 12 H 5.788848 5.412546 6.083694 3.408173 3.889172 13 H 6.084412 5.819385 5.707599 2.157184 3.409478 14 C 2.740027 3.514568 1.437259 2.519247 1.498973 15 H 3.529767 4.094736 2.005511 2.672143 2.184424 16 H 3.257802 4.314200 2.040462 3.170563 2.166805 17 C 1.842652 2.651178 2.660326 3.776852 2.487202 18 H 2.439258 3.577488 2.856910 4.192122 2.871029 19 H 2.447941 2.948258 3.646137 4.592628 3.428559 6 7 8 9 10 6 C 0.000000 7 C 1.402529 0.000000 8 C 2.423119 1.396171 0.000000 9 C 2.802037 2.424560 1.399538 0.000000 10 H 3.420404 3.892291 3.408168 2.156447 0.000000 11 H 2.163315 1.088226 2.156997 3.409943 4.980402 12 H 3.409804 2.156184 1.089320 2.159769 4.305518 13 H 3.890430 3.409473 2.159994 1.088402 2.481924 14 C 2.513695 3.801665 4.298422 3.800519 2.731990 15 H 3.437205 4.597882 4.838759 4.054893 2.441134 16 H 2.949159 4.249593 4.832280 4.399697 3.351747 17 C 1.484802 2.521593 3.794942 4.285309 4.647933 18 H 2.158891 3.240076 4.449584 4.830830 4.961390 19 H 2.168438 2.659758 4.048612 4.838006 5.549942 11 12 13 14 15 11 H 0.000000 12 H 2.482116 0.000000 13 H 4.306637 2.486162 0.000000 14 C 4.674720 5.387487 4.674356 0.000000 15 H 5.551441 5.906299 4.742560 1.109230 0.000000 16 H 5.045074 5.905480 5.268497 1.109406 1.809223 17 C 2.746375 4.674176 5.373506 2.856224 3.922222 18 H 3.469195 5.345388 5.902154 2.916216 4.020686 19 H 2.425163 4.737832 5.907472 3.950427 5.001311 16 17 18 19 16 H 0.000000 17 C 3.052357 0.000000 18 H 2.693427 1.104129 0.000000 19 H 4.134069 1.103033 1.767552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9159431 0.8139385 0.6776395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3553940493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000515 -0.000167 -0.000255 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764113566385E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000478913 -0.000010766 0.000327494 2 8 -0.000575346 0.000717408 -0.000325742 3 8 -0.000264862 0.000122621 0.000909133 4 6 0.000082081 -0.000190804 -0.000252620 5 6 -0.000044463 -0.000222440 -0.000419982 6 6 0.000098017 -0.000182182 -0.000257225 7 6 0.000298850 0.000067608 0.000214595 8 6 0.000430738 0.000162045 0.000535916 9 6 0.000261561 0.000078321 0.000264009 10 1 -0.000000693 -0.000028815 -0.000036305 11 1 0.000031112 0.000016462 0.000032644 12 1 0.000031232 0.000050084 0.000085889 13 1 0.000022002 0.000016202 0.000042015 14 6 -0.000023618 -0.000083212 -0.000552958 15 1 -0.000044600 -0.000111687 -0.000048218 16 1 0.000055715 0.000009414 -0.000158511 17 6 0.000090497 -0.000329144 -0.000291601 18 1 0.000018842 -0.000055501 -0.000017079 19 1 0.000011849 -0.000025615 -0.000051454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909133 RMS 0.000265307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039201470 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.55185 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.055101 -0.290150 -0.017792 2 8 0 -1.733822 -1.077840 -1.201887 3 8 0 -1.663131 1.331946 -0.176212 4 6 0 1.957006 1.131762 -0.523324 5 6 0 0.734132 0.838583 0.093457 6 6 0 0.525086 -0.432853 0.665343 7 6 0 1.537719 -1.401272 0.599841 8 6 0 2.750613 -1.101246 -0.023031 9 6 0 2.963350 0.165088 -0.579660 10 1 0 2.121413 2.111212 -0.970739 11 1 0 1.373506 -2.390553 1.022479 12 1 0 3.531885 -1.858083 -0.081249 13 1 0 3.909842 0.393400 -1.066115 14 6 0 -0.362489 1.860035 0.130985 15 1 0 -0.229901 2.661997 -0.623963 16 1 0 -0.455504 2.316725 1.137965 17 6 0 -0.802635 -0.734545 1.257692 18 1 0 -0.993145 -0.144716 2.171662 19 1 0 -0.916951 -1.794466 1.541211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457998 0.000000 3 O 1.676285 2.619938 0.000000 4 C 4.286537 4.354882 3.642245 0.000000 5 C 3.011019 3.382512 2.462315 1.400641 0.000000 6 C 2.672901 3.000870 2.934454 2.431326 1.409717 7 C 3.811091 3.748842 4.279974 2.802421 2.432925 8 C 4.873683 4.636853 5.042323 2.422072 2.800482 9 C 5.070284 4.898516 4.788387 1.396553 2.424065 10 H 4.910999 5.008624 3.944781 1.089280 2.162555 11 H 4.153216 4.040608 4.951265 3.890589 3.420409 12 H 5.803176 5.439878 6.097007 3.408056 3.889724 13 H 6.094815 5.833860 5.721086 2.157167 3.409975 14 C 2.740504 3.505454 1.436982 2.517649 1.499116 15 H 3.523346 4.072119 2.005907 2.671013 2.183779 16 H 3.269599 4.316488 2.038433 3.159782 2.165903 17 C 1.842014 2.652261 2.658367 3.777663 2.488338 18 H 2.437747 3.577731 2.853406 4.194728 2.875639 19 H 2.447211 2.950495 3.644280 4.591813 3.428559 6 7 8 9 10 6 C 0.000000 7 C 1.402694 0.000000 8 C 2.423547 1.396100 0.000000 9 C 2.802266 2.424279 1.399534 0.000000 10 H 3.420130 3.891653 3.407921 2.156200 0.000000 11 H 2.163320 1.088240 2.156809 3.409655 4.979776 12 H 3.410208 2.156214 1.089301 2.159830 4.305337 13 H 3.890657 3.409285 2.160047 1.088399 2.481623 14 C 2.516080 3.803516 4.299338 3.799876 2.728855 15 H 3.436628 4.596991 4.838035 4.053809 2.439732 16 H 2.957212 4.252766 4.828004 4.389571 3.336071 17 C 1.484836 2.520823 3.794772 4.285772 4.649117 18 H 2.158019 3.233392 4.443799 4.829037 4.966323 19 H 2.168088 2.658230 4.047028 4.836805 5.549403 11 12 13 14 15 11 H 0.000000 12 H 2.482003 0.000000 13 H 4.306462 2.486361 0.000000 14 C 4.677172 5.388468 4.672994 0.000000 15 H 5.550671 5.905649 4.741255 1.109355 0.000000 16 H 5.051443 5.900405 5.254845 1.109606 1.809557 17 C 2.744682 4.673667 5.373991 2.862698 3.924939 18 H 3.459110 5.337333 5.900174 2.929354 4.034315 19 H 2.422932 4.735881 5.906170 3.956203 5.002007 16 17 18 19 16 H 0.000000 17 C 3.073285 0.000000 18 H 2.723285 1.104325 0.000000 19 H 4.156613 1.103125 1.767752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9218253 0.8108737 0.6755412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2531093307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000502 -0.000175 -0.000277 Rot= 1.000000 0.000226 0.000066 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765522553467E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 16 -0.000409643 -0.000008990 0.000277121 2 8 -0.000516870 0.000630543 -0.000273716 3 8 -0.000185569 0.000111054 0.000804516 4 6 0.000075792 -0.000167434 -0.000213514 5 6 -0.000037970 -0.000192130 -0.000356543 6 6 0.000089413 -0.000161452 -0.000218621 7 6 0.000258141 0.000066405 0.000191090 8 6 0.000368255 0.000147399 0.000465097 9 6 0.000219354 0.000072909 0.000228260 10 1 -0.000000108 -0.000025872 -0.000030594 11 1 0.000026678 0.000015957 0.000028660 12 1 0.000023910 0.000046457 0.000074103 13 1 0.000017745 0.000014603 0.000035918 14 6 -0.000034353 -0.000071198 -0.000495911 15 1 -0.000044831 -0.000110649 -0.000033815 16 1 0.000046382 0.000002169 -0.000156890 17 6 0.000077268 -0.000296743 -0.000260364 18 1 0.000016128 -0.000052073 -0.000016990 19 1 0.000010277 -0.000020954 -0.000047807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804516 RMS 0.000231982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 43 Maximum DWI gradient std dev = 0.046290977 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.81744 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.058837 -0.290012 -0.015004 2 8 0 -1.742890 -1.067170 -1.207501 3 8 0 -1.668690 1.332818 -0.162545 4 6 0 1.958082 1.128620 -0.528201 5 6 0 0.733434 0.833985 0.084933 6 6 0 0.526511 -0.436041 0.660282 7 6 0 1.543978 -1.400253 0.604526 8 6 0 2.759365 -1.097825 -0.012116 9 6 0 2.969169 0.166493 -0.574414 10 1 0 2.120598 2.106531 -0.979731 11 1 0 1.381805 -2.388218 1.031050 12 1 0 3.544755 -1.851017 -0.061104 13 1 0 3.917228 0.396810 -1.056852 14 6 0 -0.361296 1.857795 0.118962 15 1 0 -0.233909 2.648199 -0.649145 16 1 0 -0.440836 2.329459 1.120398 17 6 0 -0.800834 -0.741724 1.251520 18 1 0 -0.989112 -0.157570 2.169822 19 1 0 -0.913845 -1.803518 1.528858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458028 0.000000 3 O 1.675578 2.618661 0.000000 4 C 4.290865 4.356620 3.650873 0.000000 5 C 3.011666 3.378899 2.465821 1.400895 0.000000 6 C 2.676072 3.006181 2.936803 2.431060 1.409543 7 C 3.820566 3.768008 4.287109 2.801741 2.432853 8 C 4.885452 4.658346 5.053545 2.421871 2.801019 9 C 5.079584 4.911845 4.799967 1.396467 2.424623 10 H 4.913430 5.005078 3.952863 1.089312 2.162662 11 H 4.163498 4.064480 4.957448 3.889924 3.420251 12 H 5.817139 5.466977 6.109591 3.407924 3.890256 13 H 6.104959 5.848322 5.733966 2.157144 3.410475 14 C 2.740924 3.496245 1.436706 2.515955 1.499259 15 H 3.516473 4.048797 2.006391 2.669938 2.183116 16 H 3.281569 4.318744 2.036384 3.148761 2.165072 17 C 1.841385 2.653332 2.656403 3.778520 2.489530 18 H 2.436251 3.577970 2.850091 4.197566 2.880470 19 H 2.446470 2.952488 3.642422 4.590957 3.428537 6 7 8 9 10 6 C 0.000000 7 C 1.402872 0.000000 8 C 2.423987 1.396022 0.000000 9 C 2.802516 2.423997 1.399535 0.000000 10 H 3.419858 3.891002 3.407668 2.155946 0.000000 11 H 2.163328 1.088255 2.156613 3.409367 4.979139 12 H 3.410623 2.156238 1.089282 2.159892 4.305146 13 H 3.890906 3.409095 2.160105 1.088397 2.481325 14 C 2.518514 3.805353 4.300162 3.799114 2.725581 15 H 3.435895 4.595925 4.837167 4.052672 2.438523 16 H 2.965714 4.256331 4.823914 4.379377 3.319816 17 C 1.484874 2.520001 3.794549 4.286236 4.650355 18 H 2.157167 3.226601 4.438019 4.827404 4.971532 19 H 2.167727 2.656672 4.045377 4.835544 5.548815 11 12 13 14 15 11 H 0.000000 12 H 2.481882 0.000000 13 H 4.306284 2.486559 0.000000 14 C 4.679630 5.389336 4.671486 0.000000 15 H 5.549692 5.904832 4.739927 1.109483 0.000000 16 H 5.058308 5.895529 5.241017 1.109805 1.809888 17 C 2.742893 4.673078 5.374472 2.869387 3.927532 18 H 3.448745 5.329235 5.898384 2.943107 4.048363 19 H 2.420681 4.733851 5.904795 3.962112 5.002379 16 17 18 19 16 H 0.000000 17 C 3.094989 0.000000 18 H 2.754489 1.104519 0.000000 19 H 4.179961 1.103220 1.767949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9276393 0.8078810 0.6734815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1525741630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000489 -0.000182 -0.000302 Rot= 1.000000 0.000229 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766752385719E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000346481 -0.000009566 0.000233375 2 8 -0.000454895 0.000550964 -0.000225536 3 8 -0.000116430 0.000102313 0.000709276 4 6 0.000070461 -0.000145333 -0.000176567 5 6 -0.000032765 -0.000163105 -0.000300246 6 6 0.000080031 -0.000141696 -0.000184916 7 6 0.000218834 0.000063263 0.000165535 8 6 0.000310301 0.000131296 0.000398692 9 6 0.000182403 0.000067577 0.000197634 10 1 0.000000572 -0.000022901 -0.000025203 11 1 0.000022325 0.000015060 0.000024495 12 1 0.000017397 0.000042468 0.000063107 13 1 0.000014033 0.000013105 0.000030884 14 6 -0.000045841 -0.000058864 -0.000444348 15 1 -0.000045483 -0.000110955 -0.000019176 16 1 0.000037589 -0.000005443 -0.000156986 17 6 0.000065292 -0.000263662 -0.000229275 18 1 0.000013816 -0.000048256 -0.000016951 19 1 0.000008841 -0.000016266 -0.000043792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709276 RMS 0.000201427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.055741289 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 10.08303 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.062496 -0.289874 -0.012233 2 8 0 -1.751994 -1.056508 -1.212990 3 8 0 -1.673872 1.333590 -0.148713 4 6 0 1.959219 1.125578 -0.532805 5 6 0 0.732782 0.829443 0.076627 6 6 0 0.527915 -0.439183 0.655340 7 6 0 1.550102 -1.399173 0.609175 8 6 0 2.767862 -1.094358 -0.001382 9 6 0 2.974857 0.167973 -0.569173 10 1 0 2.119933 2.101990 -0.988283 11 1 0 1.389908 -2.385827 1.039507 12 1 0 3.557187 -1.843929 -0.041399 13 1 0 3.924417 0.400285 -1.047683 14 6 0 -0.360168 1.855497 0.106493 15 1 0 -0.238296 2.633537 -0.675202 16 1 0 -0.426261 2.342826 1.101606 17 6 0 -0.799084 -0.749044 1.245282 18 1 0 -0.985234 -0.170853 2.168012 19 1 0 -0.910760 -1.812753 1.516136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458066 0.000000 3 O 1.674900 2.617509 0.000000 4 C 4.295193 4.358583 3.659255 0.000000 5 C 3.012365 3.375505 2.469196 1.401160 0.000000 6 C 2.679211 3.011599 2.938893 2.430801 1.409359 7 C 3.829824 3.787022 4.293762 2.801047 2.432766 8 C 4.896904 4.679585 5.064152 2.421658 2.801544 9 C 5.088686 4.925137 4.811043 1.396370 2.425180 10 H 4.915933 5.001842 3.960843 1.089344 2.162775 11 H 4.173519 4.088077 4.963132 3.889247 3.420075 12 H 5.830675 5.493638 6.121447 3.407778 3.890772 13 H 6.114867 5.862696 5.746307 2.157117 3.410979 14 C 2.741283 3.486831 1.436432 2.514167 1.499406 15 H 3.509069 4.024541 2.006972 2.668949 2.182428 16 H 3.293784 4.320925 2.034303 3.137437 2.164323 17 C 1.840758 2.654369 2.654400 3.779423 2.490781 18 H 2.434774 3.578195 2.846890 4.200589 2.885492 19 H 2.445724 2.954270 3.640540 4.590068 3.428501 6 7 8 9 10 6 C 0.000000 7 C 1.403060 0.000000 8 C 2.424438 1.395934 0.000000 9 C 2.802784 2.423712 1.399540 0.000000 10 H 3.419588 3.890337 3.407408 2.155683 0.000000 11 H 2.163340 1.088271 2.156409 3.409078 4.978491 12 H 3.411047 2.156257 1.089262 2.159955 4.304947 13 H 3.891172 3.408900 2.160167 1.088395 2.481026 14 C 2.521008 3.807190 4.300913 3.798243 2.722167 15 H 3.434972 4.594643 4.836137 4.051493 2.437582 16 H 2.974757 4.260406 4.820088 4.369107 3.302839 17 C 1.484915 2.519122 3.794274 4.286700 4.651652 18 H 2.156339 3.219731 4.432252 4.825899 4.976954 19 H 2.167360 2.655083 4.043663 4.834233 5.548191 11 12 13 14 15 11 H 0.000000 12 H 2.481755 0.000000 13 H 4.306102 2.486757 0.000000 14 C 4.682105 5.390110 4.669842 0.000000 15 H 5.548449 5.903820 4.738600 1.109616 0.000000 16 H 5.065816 5.890945 5.226979 1.110004 1.810219 17 C 2.741001 4.672410 5.374952 2.876304 3.929962 18 H 3.438158 5.321115 5.896741 2.957475 4.062805 19 H 2.418401 4.731748 5.903358 3.968161 5.002366 16 17 18 19 16 H 0.000000 17 C 3.117580 0.000000 18 H 2.787159 1.104711 0.000000 19 H 4.204214 1.103318 1.768141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9333925 0.8049757 0.6714668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0546683578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000475 -0.000188 -0.000330 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767817633152E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000289453 -0.000011591 0.000195223 2 8 -0.000392116 0.000478790 -0.000181882 3 8 -0.000055542 0.000096529 0.000623267 4 6 0.000065439 -0.000124712 -0.000142514 5 6 -0.000028754 -0.000135450 -0.000250656 6 6 0.000070306 -0.000123159 -0.000155503 7 6 0.000181941 0.000058741 0.000139646 8 6 0.000257454 0.000114516 0.000337476 9 6 0.000150182 0.000062291 0.000171134 10 1 0.000001247 -0.000019949 -0.000020261 11 1 0.000018219 0.000013858 0.000020396 12 1 0.000011773 0.000038220 0.000053024 13 1 0.000010782 0.000011705 0.000026693 14 6 -0.000058037 -0.000046360 -0.000397586 15 1 -0.000046595 -0.000112810 -0.000003854 16 1 0.000029233 -0.000013749 -0.000159040 17 6 0.000054551 -0.000230934 -0.000199071 18 1 0.000011844 -0.000044205 -0.000016916 19 1 0.000007526 -0.000011731 -0.000039575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623267 RMS 0.000173838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.068546139 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 10.34861 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.066066 -0.289752 -0.009464 2 8 0 -1.761006 -1.045839 -1.218334 3 8 0 -1.678705 1.334261 -0.134662 4 6 0 1.960436 1.122659 -0.537080 5 6 0 0.732169 0.824976 0.068536 6 6 0 0.529273 -0.442263 0.650504 7 6 0 1.556030 -1.398062 0.613713 8 6 0 2.776058 -1.090887 0.009115 9 6 0 2.980420 0.169526 -0.563893 10 1 0 2.119470 2.097634 -0.996286 11 1 0 1.397717 -2.383428 1.047721 12 1 0 3.569107 -1.836900 -0.022245 13 1 0 3.931439 0.403828 -1.038514 14 6 0 -0.359132 1.853138 0.093482 15 1 0 -0.243138 2.617855 -0.702323 16 1 0 -0.411780 2.356960 1.081379 17 6 0 -0.797390 -0.756460 1.239019 18 1 0 -0.981496 -0.184467 2.166238 19 1 0 -0.907699 -1.822102 1.503153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458113 0.000000 3 O 1.674259 2.616485 0.000000 4 C 4.299535 4.360690 3.667433 0.000000 5 C 3.013108 3.372225 2.472443 1.401437 0.000000 6 C 2.682276 3.016991 2.940696 2.430548 1.409166 7 C 3.838786 3.805678 4.299903 2.800340 2.432666 8 C 4.907987 4.700384 5.074144 2.421437 2.802062 9 C 5.097583 4.938271 4.821648 1.396263 2.425740 10 H 4.918551 4.998882 3.968787 1.089375 2.162893 11 H 4.183170 4.111165 4.968260 3.888559 3.419885 12 H 5.843715 5.519648 6.132572 3.407619 3.891278 13 H 6.124546 5.876887 5.758157 2.157084 3.411489 14 C 2.741569 3.477093 1.436160 2.512291 1.499559 15 H 3.501043 3.999105 2.007662 2.668081 2.181711 16 H 3.306310 4.322976 2.032182 3.125751 2.163664 17 C 1.840126 2.655349 2.652326 3.780373 2.492092 18 H 2.433322 3.578396 2.843725 4.203745 2.890671 19 H 2.444979 2.955877 3.638615 4.589157 3.428457 6 7 8 9 10 6 C 0.000000 7 C 1.403259 0.000000 8 C 2.424899 1.395838 0.000000 9 C 2.803064 2.423422 1.399551 0.000000 10 H 3.419316 3.889660 3.407141 2.155411 0.000000 11 H 2.163353 1.088288 2.156198 3.408786 4.977832 12 H 3.411480 2.156270 1.089240 2.160018 4.304737 13 H 3.891450 3.408699 2.160232 1.088393 2.480725 14 C 2.523570 3.809041 4.301607 3.797275 2.718610 15 H 3.433815 4.593098 4.834921 4.050285 2.436998 16 H 2.984440 4.265112 4.816608 4.358762 3.284991 17 C 1.484960 2.518183 3.793948 4.287166 4.653012 18 H 2.155535 3.212816 4.426511 4.824490 4.982523 19 H 2.166992 2.653464 4.041892 4.832880 5.547547 11 12 13 14 15 11 H 0.000000 12 H 2.481624 0.000000 13 H 4.305917 2.486955 0.000000 14 C 4.684611 5.390811 4.668075 0.000000 15 H 5.546881 5.902590 4.737303 1.109753 0.000000 16 H 5.074119 5.886757 5.212699 1.110202 1.810552 17 C 2.738999 4.671663 5.375431 2.883458 3.932176 18 H 3.427414 5.313002 5.895207 2.972455 4.077600 19 H 2.416080 4.729572 5.901872 3.974355 5.001899 16 17 18 19 16 H 0.000000 17 C 3.141167 0.000000 18 H 2.821408 1.104901 0.000000 19 H 4.229466 1.103416 1.768326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9390879 0.8021745 0.6695057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9603627740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000459 -0.000194 -0.000362 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768733806074E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.68D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000238754 -0.000014223 0.000161996 2 8 -0.000331142 0.000414329 -0.000143383 3 8 -0.000001317 0.000093735 0.000546120 4 6 0.000060312 -0.000105869 -0.000112100 5 6 -0.000025928 -0.000109364 -0.000207425 6 6 0.000060635 -0.000106027 -0.000129929 7 6 0.000148483 0.000053363 0.000114964 8 6 0.000210249 0.000097820 0.000282272 9 6 0.000122275 0.000057147 0.000147944 10 1 0.000001821 -0.000017086 -0.000015885 11 1 0.000014501 0.000012452 0.000016570 12 1 0.000007114 0.000033843 0.000043975 13 1 0.000007932 0.000010392 0.000023163 14 6 -0.000070777 -0.000033897 -0.000354986 15 1 -0.000048162 -0.000116340 0.000012560 16 1 0.000021214 -0.000023063 -0.000163200 17 6 0.000045053 -0.000199609 -0.000170484 18 1 0.000010164 -0.000040082 -0.000016843 19 1 0.000006329 -0.000007521 -0.000035329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546120 RMS 0.000149502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 76 Maximum DWI gradient std dev = 0.085936785 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 10.61419 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.069536 -0.289663 -0.006690 2 8 0 -1.769796 -1.035146 -1.223521 3 8 0 -1.683204 1.334832 -0.120345 4 6 0 1.961742 1.119887 -0.540975 5 6 0 0.731583 0.820603 0.060665 6 6 0 0.530565 -0.445266 0.645772 7 6 0 1.561709 -1.396944 0.618081 8 6 0 2.783908 -1.087455 0.019318 9 6 0 2.985851 0.171145 -0.558550 10 1 0 2.119245 2.093506 -1.003645 11 1 0 1.405149 -2.381066 1.055582 12 1 0 3.580450 -1.830009 -0.003754 13 1 0 3.938307 0.407435 -1.029283 14 6 0 -0.358223 1.850709 0.079843 15 1 0 -0.248517 2.600991 -0.730657 16 1 0 -0.397413 2.371963 1.059509 17 6 0 -0.795761 -0.763928 1.232775 18 1 0 -0.977893 -0.198311 2.164508 19 1 0 -0.904666 -1.831499 1.490020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458173 0.000000 3 O 1.673665 2.615587 0.000000 4 C 4.303893 4.362845 3.675427 0.000000 5 C 3.013883 3.368952 2.475560 1.401725 0.000000 6 C 2.685227 3.022230 2.942186 2.430296 1.408965 7 C 3.847382 3.823784 4.305501 2.799621 2.432558 8 C 4.918645 4.720551 5.083511 2.421208 2.802576 9 C 5.106253 4.951111 4.831797 1.396144 2.426303 10 H 4.921311 4.996143 3.976736 1.089406 2.163018 11 H 4.192353 4.133532 4.972789 3.887861 3.419683 12 H 5.856194 5.544796 6.142952 3.407449 3.891777 13 H 6.133989 5.890773 5.769543 2.157045 3.412005 14 C 2.741764 3.466908 1.435890 2.510329 1.499721 15 H 3.492294 3.972240 2.008473 2.667376 2.180956 16 H 3.319191 4.324818 2.030014 3.113656 2.163108 17 C 1.839484 2.656256 2.650148 3.781371 2.493463 18 H 2.431898 3.578567 2.840519 4.206987 2.895970 19 H 2.444242 2.957353 3.636627 4.588237 3.428412 6 7 8 9 10 6 C 0.000000 7 C 1.403466 0.000000 8 C 2.425367 1.395734 0.000000 9 C 2.803351 2.423127 1.399567 0.000000 10 H 3.419041 3.888970 3.406868 2.155131 0.000000 11 H 2.163368 1.088307 2.155980 3.408492 4.977162 12 H 3.411919 2.156278 1.089218 2.160084 4.304518 13 H 3.891737 3.408491 2.160300 1.088392 2.480420 14 C 2.526207 3.810918 4.302263 3.796223 2.714911 15 H 3.432376 4.591242 4.833498 4.049063 2.436875 16 H 2.994846 4.270560 4.813562 4.348354 3.266145 17 C 1.485011 2.517185 3.793571 4.287632 4.654434 18 H 2.154760 3.205891 4.420810 4.823153 4.988174 19 H 2.166630 2.651815 4.040068 4.831495 5.546898 11 12 13 14 15 11 H 0.000000 12 H 2.481489 0.000000 13 H 4.305727 2.487152 0.000000 14 C 4.687160 5.391457 4.666195 0.000000 15 H 5.544921 5.901113 4.736071 1.109896 0.000000 16 H 5.083358 5.883067 5.198162 1.110399 1.810888 17 C 2.736884 4.670840 5.375909 2.890851 3.934109 18 H 3.416581 5.304929 5.893747 2.988026 4.092684 19 H 2.413712 4.727327 5.900348 3.980686 5.000891 16 17 18 19 16 H 0.000000 17 C 3.165835 0.000000 18 H 2.857322 1.105088 0.000000 19 H 4.255789 1.103515 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9447239 0.7994944 0.6676092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8706995808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000441 -0.000199 -0.000396 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769517489503E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.39D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 16 -0.000194717 -0.000016813 0.000133363 2 8 -0.000274412 0.000357904 -0.000110557 3 8 0.000047485 0.000093893 0.000477436 4 6 0.000054789 -0.000089056 -0.000085926 5 6 -0.000024215 -0.000085113 -0.000170343 6 6 0.000051381 -0.000090522 -0.000107870 7 6 0.000119263 0.000047651 0.000092744 8 6 0.000169236 0.000082012 0.000233816 9 6 0.000098411 0.000052160 0.000127497 10 1 0.000002227 -0.000014402 -0.000012154 11 1 0.000011288 0.000010953 0.000013195 12 1 0.000003458 0.000029503 0.000036074 13 1 0.000005466 0.000009171 0.000020150 14 6 -0.000083810 -0.000021680 -0.000316160 15 1 -0.000050120 -0.000121493 0.000030338 16 1 0.000013445 -0.000033633 -0.000169414 17 6 0.000036838 -0.000170691 -0.000144257 18 1 0.000008738 -0.000036052 -0.000016695 19 1 0.000005248 -0.000003791 -0.000031237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477436 RMS 0.000128770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 15 Maximum DWI gradient std dev = 0.109240498 at pt 142 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 10.87976 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.072891 -0.289619 -0.003905 2 8 0 -1.778241 -1.024408 -1.228548 3 8 0 -1.687374 1.335306 -0.105732 4 6 0 1.963133 1.117281 -0.544456 5 6 0 0.731014 0.816339 0.053026 6 6 0 0.531773 -0.448180 0.641150 7 6 0 1.567097 -1.395843 0.622237 8 6 0 2.791373 -1.084100 0.029176 9 6 0 2.991134 0.172822 -0.553134 10 1 0 2.119268 2.089641 -1.010295 11 1 0 1.412146 -2.378777 1.063018 12 1 0 3.591159 -1.823326 0.013979 13 1 0 3.945013 0.411097 -1.019965 14 6 0 -0.357478 1.848190 0.065523 15 1 0 -0.254513 2.582795 -0.760281 16 1 0 -0.383200 2.387885 1.035825 17 6 0 -0.794203 -0.771403 1.226595 18 1 0 -0.974421 -0.212288 2.162833 19 1 0 -0.901673 -1.840881 1.476846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458247 0.000000 3 O 1.673133 2.614809 0.000000 4 C 4.308253 4.364939 3.683235 0.000000 5 C 3.014675 3.365583 2.478535 1.402023 0.000000 6 C 2.688031 3.027206 2.943343 2.430046 1.408756 7 C 3.855554 3.841179 4.310533 2.798894 2.432443 8 C 4.928829 4.739917 5.092239 2.420973 2.803090 9 C 5.114669 4.963515 4.841485 1.396017 2.426867 10 H 4.924216 4.993548 3.984694 1.089436 2.163147 11 H 4.200998 4.155017 4.976687 3.887155 3.419472 12 H 5.868052 5.568896 6.152577 3.407269 3.892272 13 H 6.143171 5.904221 5.780465 2.157001 3.412524 14 C 2.741841 3.456156 1.435620 2.508294 1.499896 15 H 3.482724 3.943721 2.009416 2.666883 2.180160 16 H 3.332435 4.326347 2.027793 3.101130 2.162667 17 C 1.838828 2.657079 2.647844 3.782413 2.494889 18 H 2.430508 3.578706 2.837206 4.210272 2.901356 19 H 2.443520 2.958743 3.634563 4.587319 3.428373 6 7 8 9 10 6 C 0.000000 7 C 1.403680 0.000000 8 C 2.425840 1.395620 0.000000 9 C 2.803643 2.422826 1.399586 0.000000 10 H 3.418765 3.888271 3.406591 2.154842 0.000000 11 H 2.163385 1.088328 2.155755 3.408196 4.976486 12 H 3.412362 2.156281 1.089194 2.160151 4.304290 13 H 3.892027 3.408276 2.160370 1.088390 2.480111 14 C 2.528919 3.812829 4.302895 3.795101 2.711080 15 H 3.430607 4.589027 4.831850 4.047851 2.437323 16 H 3.006029 4.276834 4.811022 4.337906 3.246214 17 C 1.485069 2.516130 3.793144 4.288096 4.655918 18 H 2.154015 3.198992 4.415172 4.821868 4.993850 19 H 2.166280 2.650139 4.038199 4.830089 5.546257 11 12 13 14 15 11 H 0.000000 12 H 2.481351 0.000000 13 H 4.305534 2.487348 0.000000 14 C 4.689757 5.392070 4.664220 0.000000 15 H 5.542505 5.899370 4.734947 1.110044 0.000000 16 H 5.093631 5.879966 5.183377 1.110594 1.811228 17 C 2.734663 4.669944 5.376384 2.898463 3.935681 18 H 3.405726 5.296936 5.892338 3.004148 4.107962 19 H 2.411295 4.725021 5.898799 3.987133 4.999246 16 17 18 19 16 H 0.000000 17 C 3.191617 0.000000 18 H 2.894925 1.105274 0.000000 19 H 4.283197 1.103611 1.768668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502945 0.7969512 0.6657899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7867106054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000420 -0.000204 -0.000433 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770186256225E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=5.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000157465 -0.000018972 0.000108904 2 8 -0.000224168 0.000309921 -0.000083329 3 8 0.000091503 0.000096620 0.000416864 4 6 0.000048881 -0.000074492 -0.000064347 5 6 -0.000023540 -0.000063012 -0.000139268 6 6 0.000042865 -0.000076833 -0.000089144 7 6 0.000094830 0.000042069 0.000073880 8 6 0.000134780 0.000067805 0.000192667 9 6 0.000078418 0.000047436 0.000109513 10 1 0.000002431 -0.000011985 -0.000009109 11 1 0.000008649 0.000009478 0.000010381 12 1 0.000000792 0.000025382 0.000029400 13 1 0.000003389 0.000008048 0.000017558 14 6 -0.000096677 -0.000009974 -0.000281005 15 1 -0.000052319 -0.000127986 0.000049477 16 1 0.000005886 -0.000045537 -0.000177366 17 6 0.000029917 -0.000145041 -0.000121118 18 1 0.000007530 -0.000032275 -0.000016458 19 1 0.000004298 -0.000000651 -0.000027500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416864 RMS 0.000111969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 110 Maximum DWI gradient std dev = 0.139416925 at pt 188 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 11.14533 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.076120 -0.289626 -0.001110 2 8 0 -1.786248 -1.013604 -1.233417 3 8 0 -1.691204 1.335689 -0.090822 4 6 0 1.964592 1.114850 -0.547511 5 6 0 0.730452 0.812195 0.045634 6 6 0 0.532885 -0.450997 0.636655 7 6 0 1.572172 -1.394771 0.626166 8 6 0 2.798428 -1.080847 0.038657 9 6 0 2.996247 0.174546 -0.547656 10 1 0 2.119526 2.086060 -1.016211 11 1 0 1.418684 -2.376583 1.070001 12 1 0 3.601208 -1.816901 0.030890 13 1 0 3.951535 0.414800 -1.010573 14 6 0 -0.356932 1.845554 0.050509 15 1 0 -0.261188 2.563155 -0.791166 16 1 0 -0.369211 2.404696 1.010223 17 6 0 -0.792724 -0.778853 1.220516 18 1 0 -0.971084 -0.226319 2.161225 19 1 0 -0.898730 -1.850198 1.463717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458338 0.000000 3 O 1.672679 2.614141 0.000000 4 C 4.312593 4.366874 3.690823 0.000000 5 C 3.015466 3.362037 2.481347 1.402328 0.000000 6 C 2.690667 3.031844 2.944154 2.429797 1.408543 7 C 3.863269 3.857761 4.314986 2.798161 2.432326 8 C 4.938504 4.758356 5.100314 2.420736 2.803602 9 C 5.122800 4.975362 4.850685 1.395881 2.427431 10 H 4.927247 4.991009 3.992627 1.089465 2.163279 11 H 4.209076 4.175528 4.979947 3.886446 3.419254 12 H 5.879255 5.591819 6.161433 3.407084 3.892763 13 H 6.152061 5.917107 5.790896 2.156952 3.413045 14 C 2.741763 3.444735 1.435346 2.506198 1.500086 15 H 3.472250 3.913387 2.010497 2.666656 2.179322 16 H 3.345998 4.327435 2.025523 3.088183 2.162349 17 C 1.838156 2.657816 2.645404 3.783493 2.496366 18 H 2.429156 3.578813 2.833753 4.213571 2.906796 19 H 2.442816 2.960087 3.632421 4.586410 3.428342 6 7 8 9 10 6 C 0.000000 7 C 1.403900 0.000000 8 C 2.426313 1.395499 0.000000 9 C 2.803935 2.422520 1.399610 0.000000 10 H 3.418488 3.887568 3.406311 2.154546 0.000000 11 H 2.163402 1.088349 2.155527 3.407900 4.975806 12 H 3.412807 2.156278 1.089170 2.160221 4.304057 13 H 3.892317 3.408054 2.160440 1.088388 2.479798 14 C 2.531697 3.814777 4.303517 3.793927 2.707135 15 H 3.428460 4.586416 4.829969 4.046682 2.438456 16 H 3.017999 4.283972 4.809042 4.327455 3.225179 17 C 1.485134 2.515023 3.792672 4.288555 4.657454 18 H 2.153303 3.192152 4.409618 4.820627 4.999507 19 H 2.165945 2.648445 4.036294 4.828670 5.545633 11 12 13 14 15 11 H 0.000000 12 H 2.481211 0.000000 13 H 4.305339 2.487542 0.000000 14 C 4.692400 5.392664 4.662171 0.000000 15 H 5.539577 5.897352 4.733984 1.110195 0.000000 16 H 5.104975 5.877516 5.168380 1.110784 1.811568 17 C 2.732347 4.668982 5.376854 2.906259 3.936802 18 H 3.394907 5.289057 5.890969 3.020755 4.123315 19 H 2.408837 4.722662 5.897237 3.993656 4.996863 16 17 18 19 16 H 0.000000 17 C 3.218473 0.000000 18 H 2.934161 1.105458 0.000000 19 H 4.311632 1.103705 1.768823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9557930 0.7945563 0.6640596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7092776193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000397 -0.000211 -0.000471 Rot= 1.000000 0.000265 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770758329296E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=5.83D-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 16 -0.000127174 -0.000020293 0.000088622 2 8 -0.000182047 0.000270366 -0.000061657 3 8 0.000130748 0.000101293 0.000364115 4 6 0.000042760 -0.000062254 -0.000047343 5 6 -0.000023698 -0.000043277 -0.000114114 6 6 0.000035424 -0.000065268 -0.000073670 7 6 0.000075259 0.000037011 0.000058826 8 6 0.000107057 0.000055848 0.000158997 9 6 0.000062241 0.000043041 0.000094038 10 1 0.000002443 -0.000009906 -0.000006739 11 1 0.000006593 0.000008137 0.000008155 12 1 -0.000000974 0.000021658 0.000023974 13 1 0.000001713 0.000007038 0.000015345 14 6 -0.000108729 0.000000838 -0.000249740 15 1 -0.000054517 -0.000135249 0.000069585 16 1 -0.000001433 -0.000058569 -0.000186425 17 6 0.000024294 -0.000123364 -0.000101576 18 1 0.000006551 -0.000028913 -0.000016180 19 1 0.000003491 0.000001864 -0.000024215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364115 RMS 0.000099269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.176292029 at pt 186 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 11.41090 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.079220 -0.289682 0.001693 2 8 0 -1.793774 -1.002714 -1.238135 3 8 0 -1.694669 1.335988 -0.075650 4 6 0 1.966095 1.112599 -0.550150 5 6 0 0.729888 0.808176 0.038498 6 6 0 0.533901 -0.453716 0.632300 7 6 0 1.576936 -1.393734 0.629877 8 6 0 2.805072 -1.077707 0.047749 9 6 0 3.001173 0.176309 -0.542141 10 1 0 2.119981 2.082768 -1.021412 11 1 0 1.424775 -2.374491 1.076548 12 1 0 3.610606 -1.810750 0.046964 13 1 0 3.957846 0.418530 -1.001151 14 6 0 -0.356616 1.842763 0.034839 15 1 0 -0.268584 2.542013 -0.823166 16 1 0 -0.355531 2.422273 0.982687 17 6 0 -0.791328 -0.786253 1.214563 18 1 0 -0.967885 -0.240352 2.159687 19 1 0 -0.895849 -1.859420 1.450687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458447 0.000000 3 O 1.672324 2.613565 0.000000 4 C 4.316885 4.368579 3.698141 0.000000 5 C 3.016245 3.358271 2.483968 1.402636 0.000000 6 C 2.693134 3.036115 2.944616 2.429550 1.408327 7 C 3.870532 3.873506 4.318860 2.797430 2.432206 8 C 4.947667 4.775825 5.107722 2.420498 2.804109 9 C 5.130623 4.986584 4.859363 1.395740 2.427989 10 H 4.930371 4.988451 4.000463 1.089494 2.163412 11 H 4.216601 4.195068 4.982585 3.885740 3.419033 12 H 5.889806 5.613530 6.169517 3.406895 3.893248 13 H 6.160635 5.929353 5.800795 2.156898 3.413562 14 C 2.741493 3.432583 1.435066 2.504064 1.500292 15 H 3.460823 3.881171 2.011715 2.666748 2.178440 16 H 3.359784 4.327947 2.023211 3.074862 2.162160 17 C 1.837471 2.658473 2.642836 3.784604 2.497885 18 H 2.427846 3.578894 2.830158 4.216863 2.912265 19 H 2.442135 2.961415 3.630214 4.585518 3.428318 6 7 8 9 10 6 C 0.000000 7 C 1.404123 0.000000 8 C 2.426784 1.395372 0.000000 9 C 2.804224 2.422212 1.399637 0.000000 10 H 3.418211 3.886865 3.406033 2.154249 0.000000 11 H 2.163421 1.088372 2.155295 3.407604 4.975129 12 H 3.413249 2.156271 1.089145 2.160291 4.303821 13 H 3.892606 3.407827 2.160511 1.088387 2.479486 14 C 2.534521 3.816753 4.304136 3.792720 2.703110 15 H 3.425895 4.583381 4.827859 4.045595 2.440379 16 H 3.030705 4.291947 4.807638 4.317049 3.203097 17 C 1.485207 2.513874 3.792162 4.289009 4.659033 18 H 2.152625 3.185392 4.404163 4.819429 5.005117 19 H 2.165628 2.646745 4.034369 4.827250 5.545030 11 12 13 14 15 11 H 0.000000 12 H 2.481069 0.000000 13 H 4.305142 2.487732 0.000000 14 C 4.695077 5.393251 4.660075 0.000000 15 H 5.536099 5.895064 4.733241 1.110348 0.000000 16 H 5.117347 5.875738 5.153234 1.110967 1.811906 17 C 2.729956 4.667965 5.377318 2.914180 3.937379 18 H 3.384163 5.281318 5.889639 3.037762 4.138598 19 H 2.406362 4.720270 5.895670 4.000194 4.993644 16 17 18 19 16 H 0.000000 17 C 3.246278 0.000000 18 H 2.974874 1.105640 0.000000 19 H 4.340951 1.103796 1.768968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9612162 0.7923131 0.6624255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6389274145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000372 -0.000219 -0.000507 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771252019746E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000103644 -0.000020801 0.000072486 2 8 -0.000148979 0.000239074 -0.000044921 3 8 0.000164857 0.000107010 0.000318946 4 6 0.000037016 -0.000052346 -0.000034541 5 6 -0.000024537 -0.000026329 -0.000094566 6 6 0.000029180 -0.000055774 -0.000061407 7 6 0.000060491 0.000032672 0.000047435 8 6 0.000085702 0.000046325 0.000132723 9 6 0.000049683 0.000039329 0.000081213 10 1 0.000002310 -0.000008199 -0.000004970 11 1 0.000005082 0.000007000 0.000006490 12 1 -0.000001996 0.000018478 0.000019751 13 1 0.000000450 0.000006176 0.000013510 14 6 -0.000119298 0.000010393 -0.000222942 15 1 -0.000056435 -0.000142465 0.000089829 16 1 -0.000008421 -0.000072231 -0.000195644 17 6 0.000019918 -0.000106008 -0.000085959 18 1 0.000005783 -0.000026085 -0.000015915 19 1 0.000002840 0.000003782 -0.000021520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318946 RMS 0.000090508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 23 Maximum DWI gradient std dev = 0.217901966 at pt 276 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 11.67647 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.082199 -0.289778 0.004505 2 8 0 -1.800847 -0.991728 -1.242708 3 8 0 -1.697737 1.336216 -0.060285 4 6 0 1.967618 1.110527 -0.552404 5 6 0 0.729324 0.804277 0.031624 6 6 0 0.534830 -0.456347 0.628091 7 6 0 1.581417 -1.392731 0.633396 8 6 0 2.811333 -1.074671 0.056470 9 6 0 3.005906 0.178112 -0.536609 10 1 0 2.120586 2.079760 -1.025949 11 1 0 1.430471 -2.372497 1.082704 12 1 0 3.619404 -1.804856 0.062242 13 1 0 3.963933 0.422286 -0.991739 14 6 0 -0.356549 1.839774 0.018590 15 1 0 -0.276704 2.519375 -0.856039 16 1 0 -0.342253 2.440410 0.953288 17 6 0 -0.790012 -0.793599 1.208733 18 1 0 -0.964814 -0.254374 2.158218 19 1 0 -0.893039 -1.868537 1.437760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458573 0.000000 3 O 1.672084 2.613060 0.000000 4 C 4.321113 4.370048 3.705124 0.000000 5 C 3.017011 3.354299 2.486370 1.402943 0.000000 6 C 2.695449 3.040051 2.944741 2.429309 1.408110 7 C 3.877382 3.888481 4.322176 2.796707 2.432085 8 C 4.956351 4.792384 5.114462 2.420263 2.804608 9 C 5.138145 4.997196 4.867478 1.395596 2.428538 10 H 4.933553 4.985846 4.008111 1.089521 2.163544 11 H 4.223633 4.213725 4.984643 3.885043 3.418811 12 H 5.899752 5.634110 6.176839 3.406706 3.893723 13 H 6.168894 5.940969 5.810111 2.156841 3.414071 14 C 2.740995 3.419689 1.434774 2.501917 1.500514 15 H 3.448432 3.847125 2.013063 2.667214 2.177521 16 H 3.373652 4.327756 2.020869 3.061242 2.162099 17 C 1.836776 2.659061 2.640168 3.785739 2.499435 18 H 2.426578 3.578958 2.826466 4.220140 2.917747 19 H 2.441475 2.962738 3.627964 4.584641 3.428297 6 7 8 9 10 6 C 0.000000 7 C 1.404346 0.000000 8 C 2.427250 1.395242 0.000000 9 C 2.804510 2.421905 1.399666 0.000000 10 H 3.417939 3.886170 3.405759 2.153952 0.000000 11 H 2.163441 1.088395 2.155062 3.407311 4.974461 12 H 3.413688 2.156260 1.089120 2.160362 4.303587 13 H 3.892890 3.407599 2.160580 1.088385 2.479177 14 C 2.537364 3.818741 4.304753 3.791499 2.699046 15 H 3.422886 4.579913 4.825538 4.044636 2.443181 16 H 3.044048 4.300675 4.806785 4.306733 3.180097 17 C 1.485291 2.512697 3.791622 4.289455 4.660641 18 H 2.151979 3.178716 4.398809 4.818273 5.010668 19 H 2.165330 2.645057 4.032439 4.825834 5.544443 11 12 13 14 15 11 H 0.000000 12 H 2.480925 0.000000 13 H 4.304945 2.487919 0.000000 14 C 4.697765 5.393833 4.657961 0.000000 15 H 5.532050 5.892527 4.732780 1.110499 0.000000 16 H 5.130631 5.874604 5.138014 1.111139 1.812235 17 C 2.727516 4.666908 5.377773 2.922154 3.937330 18 H 3.373509 5.273725 5.888348 3.055070 4.153664 19 H 2.403901 4.717865 5.894109 4.006674 4.989505 16 17 18 19 16 H 0.000000 17 C 3.274837 0.000000 18 H 3.016836 1.105821 0.000000 19 H 4.370939 1.103884 1.769105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9665693 0.7902141 0.6608874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5756643751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000347 -0.000228 -0.000539 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771685049135E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.48D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.90D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000086355 -0.000020617 0.000060487 2 8 -0.000125002 0.000215535 -0.000032355 3 8 0.000193296 0.000112773 0.000281161 4 6 0.000031935 -0.000044516 -0.000025154 5 6 -0.000025630 -0.000012256 -0.000080333 6 6 0.000024244 -0.000048509 -0.000052168 7 6 0.000049836 0.000029210 0.000039264 8 6 0.000070182 0.000039338 0.000113169 9 6 0.000040569 0.000036353 0.000071300 10 1 0.000002104 -0.000006855 -0.000003687 11 1 0.000004034 0.000006089 0.000005297 12 1 -0.000002469 0.000015919 0.000016621 13 1 -0.000000421 0.000005493 0.000012070 14 6 -0.000127822 0.000018299 -0.000201329 15 1 -0.000057809 -0.000148777 0.000109152 16 1 -0.000014934 -0.000085816 -0.000204013 17 6 0.000016664 -0.000092994 -0.000074258 18 1 0.000005225 -0.000023882 -0.000015751 19 1 0.000002353 0.000005211 -0.000019472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281161 RMS 0.000085114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 25 Maximum DWI gradient std dev = 0.260386159 at pt 273 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 11.94204 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.085077 -0.289894 0.007332 2 8 0 -1.807568 -0.980654 -1.247137 3 8 0 -1.700369 1.336382 -0.044829 4 6 0 1.969150 1.108629 -0.554306 5 6 0 0.728767 0.800488 0.025001 6 6 0 0.535689 -0.458906 0.624015 7 6 0 1.585661 -1.391757 0.636750 8 6 0 2.817264 -1.071712 0.064859 9 6 0 3.010460 0.179965 -0.531068 10 1 0 2.121301 2.077025 -1.029883 11 1 0 1.435840 -2.370590 1.088516 12 1 0 3.627688 -1.799173 0.076808 13 1 0 3.969805 0.426084 -0.982354 14 6 0 -0.356734 1.836542 0.001859 15 1 0 -0.285523 2.495301 -0.889487 16 1 0 -0.329463 2.458855 0.922165 17 6 0 -0.788766 -0.800900 1.203003 18 1 0 -0.961851 -0.268409 2.156803 19 1 0 -0.890300 -1.877564 1.424891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458715 0.000000 3 O 1.671973 2.612602 0.000000 4 C 4.325281 4.371352 3.711713 0.000000 5 C 3.017774 3.350193 2.488526 1.403246 0.000000 6 C 2.697643 3.043729 2.944550 2.429077 1.407896 7 C 3.883888 3.902824 4.324961 2.795999 2.431963 8 C 4.964624 4.808190 5.120543 2.420031 2.805092 9 C 5.145399 5.007313 4.875002 1.395451 2.429071 10 H 4.936773 4.983233 4.015476 1.089547 2.163672 11 H 4.230262 4.231654 4.986174 3.884360 3.418590 12 H 5.909182 5.653743 6.183421 3.406518 3.894183 13 H 6.176868 5.952063 5.818804 2.156783 3.414567 14 C 2.740242 3.406098 1.434467 2.499783 1.500752 15 H 3.435111 3.811404 2.014530 2.668100 2.176572 16 H 3.387436 4.326764 2.018517 3.047409 2.162160 17 C 1.836077 2.659596 2.637438 3.786890 2.501008 18 H 2.425350 3.579013 2.822755 4.223401 2.923236 19 H 2.440832 2.964044 3.625705 4.583778 3.428269 6 7 8 9 10 6 C 0.000000 7 C 1.404568 0.000000 8 C 2.427708 1.395110 0.000000 9 C 2.804793 2.421603 1.399696 0.000000 10 H 3.417673 3.885489 3.405491 2.153661 0.000000 11 H 2.163462 1.088418 2.154829 3.407024 4.973807 12 H 3.414118 2.156246 1.089096 2.160433 4.303357 13 H 3.893171 3.407372 2.160648 1.088383 2.478877 14 C 2.540193 3.820720 4.305366 3.790284 2.694992 15 H 3.419418 4.576019 4.823033 4.043853 2.446930 16 H 3.057894 4.310032 4.806430 4.296547 3.156348 17 C 1.485385 2.511505 3.791064 4.289897 4.662266 18 H 2.151362 3.172111 4.393545 4.817151 5.016160 19 H 2.165049 2.643398 4.030522 4.824430 5.543864 11 12 13 14 15 11 H 0.000000 12 H 2.480780 0.000000 13 H 4.304750 2.488099 0.000000 14 C 4.700437 5.394410 4.655857 0.000000 15 H 5.527431 5.889775 4.732663 1.110645 0.000000 16 H 5.144659 5.874051 5.122798 1.111297 1.812551 17 C 2.725052 4.665826 5.378222 2.930102 3.936586 18 H 3.362934 5.266259 5.887093 3.072583 4.168381 19 H 2.401489 4.715473 5.892558 4.013016 4.984381 16 17 18 19 16 H 0.000000 17 C 3.303912 0.000000 18 H 3.059774 1.106001 0.000000 19 H 4.401341 1.103970 1.769236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9718680 0.7882419 0.6594358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5189404636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000322 -0.000239 -0.000568 Rot= 1.000000 0.000290 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772073896854E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.83D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000074527 -0.000019896 0.000052544 2 8 -0.000109336 0.000198984 -0.000023182 3 8 0.000215824 0.000117744 0.000250485 4 6 0.000027890 -0.000038489 -0.000018336 5 6 -0.000026720 -0.000001115 -0.000070804 6 6 0.000020524 -0.000043267 -0.000045711 7 6 0.000042682 0.000026582 0.000033612 8 6 0.000059539 0.000034588 0.000099508 9 6 0.000034496 0.000034360 0.000064345 10 1 0.000001886 -0.000005822 -0.000002771 11 1 0.000003359 0.000005387 0.000004474 12 1 -0.000002575 0.000013972 0.000014427 13 1 -0.000000963 0.000005005 0.000011045 14 6 -0.000134018 0.000024247 -0.000185435 15 1 -0.000058477 -0.000153548 0.000126573 16 1 -0.000020833 -0.000098623 -0.000210751 17 6 0.000014368 -0.000084053 -0.000066186 18 1 0.000004865 -0.000022338 -0.000015769 19 1 0.000002018 0.000006283 -0.000018068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250485 RMS 0.000082237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.299106273 at pt 359 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 12.20761 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001401 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.20761 2 -0.07176 -11.94204 3 -0.07172 -11.67647 4 -0.07167 -11.41090 5 -0.07161 -11.14533 6 -0.07154 -10.87976 7 -0.07147 -10.61419 8 -0.07137 -10.34861 9 -0.07127 -10.08303 10 -0.07114 -9.81744 11 -0.07100 -9.55185 12 -0.07084 -9.28626 13 -0.07066 -9.02068 14 -0.07046 -8.75511 15 -0.07023 -8.48954 16 -0.06998 -8.22398 17 -0.06970 -7.95843 18 -0.06940 -7.69289 19 -0.06906 -7.42738 20 -0.06868 -7.16188 21 -0.06827 -6.89641 22 -0.06782 -6.63097 23 -0.06731 -6.36554 24 -0.06674 -6.10014 25 -0.06611 -5.83474 26 -0.06540 -5.56938 27 -0.06459 -5.30407 28 -0.06367 -5.03894 29 -0.06259 -4.77419 30 -0.06127 -4.50982 31 -0.05958 -4.24548 32 -0.05734 -3.98132 33 -0.05435 -3.71694 34 -0.05042 -3.45191 35 -0.04558 -3.18653 36 -0.04001 -2.92102 37 -0.03397 -2.65546 38 -0.02778 -2.38989 39 -0.02172 -2.12432 40 -0.01609 -1.85874 41 -0.01116 -1.59317 42 -0.00713 -1.32761 43 -0.00410 -1.06206 44 -0.00203 -0.79652 45 -0.00078 -0.53101 46 -0.00017 -0.26554 47 0.00000 0.00000 48 -0.00013 0.26553 49 -0.00045 0.53104 50 -0.00088 0.79657 51 -0.00136 1.06212 52 -0.00186 1.32768 53 -0.00235 1.59324 54 -0.00283 1.85880 55 -0.00328 2.12436 56 -0.00369 2.38992 57 -0.00408 2.65549 58 -0.00442 2.92105 59 -0.00474 3.18661 60 -0.00503 3.45217 61 -0.00529 3.71773 62 -0.00553 3.98330 63 -0.00574 4.24886 64 -0.00594 4.51442 65 -0.00611 4.77998 66 -0.00627 5.04554 67 -0.00642 5.31110 68 -0.00655 5.57667 69 -0.00668 5.84223 70 -0.00679 6.10779 71 -0.00689 6.37335 72 -0.00698 6.63890 73 -0.00706 6.90446 74 -0.00714 7.17000 75 -0.00721 7.43553 76 -0.00727 7.70106 77 -0.00733 7.96657 78 -0.00739 8.23206 79 -0.00744 8.49754 80 -0.00748 8.76300 81 -0.00753 9.02846 82 -0.00757 9.29391 83 -0.00761 9.55937 84 -0.00765 9.82484 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.085077 -0.289894 0.007332 2 8 0 -1.807568 -0.980654 -1.247137 3 8 0 -1.700369 1.336382 -0.044829 4 6 0 1.969150 1.108629 -0.554306 5 6 0 0.728767 0.800488 0.025001 6 6 0 0.535689 -0.458906 0.624015 7 6 0 1.585661 -1.391757 0.636750 8 6 0 2.817264 -1.071712 0.064859 9 6 0 3.010460 0.179965 -0.531068 10 1 0 2.121301 2.077025 -1.029883 11 1 0 1.435840 -2.370590 1.088516 12 1 0 3.627688 -1.799173 0.076808 13 1 0 3.969805 0.426084 -0.982354 14 6 0 -0.356734 1.836542 0.001859 15 1 0 -0.285523 2.495301 -0.889487 16 1 0 -0.329463 2.458855 0.922165 17 6 0 -0.788766 -0.800900 1.203003 18 1 0 -0.961851 -0.268409 2.156803 19 1 0 -0.890300 -1.877564 1.424891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458715 0.000000 3 O 1.671973 2.612602 0.000000 4 C 4.325281 4.371352 3.711713 0.000000 5 C 3.017774 3.350193 2.488526 1.403246 0.000000 6 C 2.697643 3.043729 2.944550 2.429077 1.407896 7 C 3.883888 3.902824 4.324961 2.795999 2.431963 8 C 4.964624 4.808190 5.120543 2.420031 2.805092 9 C 5.145399 5.007313 4.875002 1.395451 2.429071 10 H 4.936773 4.983233 4.015476 1.089547 2.163672 11 H 4.230262 4.231654 4.986174 3.884360 3.418590 12 H 5.909182 5.653743 6.183421 3.406518 3.894183 13 H 6.176868 5.952063 5.818804 2.156783 3.414567 14 C 2.740242 3.406098 1.434467 2.499783 1.500752 15 H 3.435111 3.811404 2.014530 2.668100 2.176572 16 H 3.387436 4.326764 2.018517 3.047409 2.162160 17 C 1.836077 2.659596 2.637438 3.786890 2.501008 18 H 2.425350 3.579013 2.822755 4.223401 2.923236 19 H 2.440832 2.964044 3.625705 4.583778 3.428269 6 7 8 9 10 6 C 0.000000 7 C 1.404568 0.000000 8 C 2.427708 1.395110 0.000000 9 C 2.804793 2.421603 1.399696 0.000000 10 H 3.417673 3.885489 3.405491 2.153661 0.000000 11 H 2.163462 1.088418 2.154829 3.407024 4.973807 12 H 3.414118 2.156246 1.089096 2.160433 4.303357 13 H 3.893171 3.407372 2.160648 1.088383 2.478877 14 C 2.540193 3.820720 4.305366 3.790284 2.694992 15 H 3.419418 4.576019 4.823033 4.043853 2.446930 16 H 3.057894 4.310032 4.806430 4.296547 3.156348 17 C 1.485385 2.511505 3.791064 4.289897 4.662266 18 H 2.151362 3.172111 4.393545 4.817151 5.016160 19 H 2.165049 2.643398 4.030522 4.824430 5.543864 11 12 13 14 15 11 H 0.000000 12 H 2.480780 0.000000 13 H 4.304750 2.488099 0.000000 14 C 4.700437 5.394410 4.655857 0.000000 15 H 5.527431 5.889775 4.732663 1.110645 0.000000 16 H 5.144659 5.874051 5.122798 1.111297 1.812551 17 C 2.725052 4.665826 5.378222 2.930102 3.936586 18 H 3.362934 5.266259 5.887093 3.072583 4.168381 19 H 2.401489 4.715473 5.892558 4.013016 4.984381 16 17 18 19 16 H 0.000000 17 C 3.303912 0.000000 18 H 3.059774 1.106001 0.000000 19 H 4.401341 1.103970 1.769236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9718680 0.7882419 0.6594358 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10339 -1.06661 -0.99936 -0.98191 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80819 -0.78447 -0.70462 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60556 -0.57990 -0.56721 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52634 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00062 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23757 0.24179 0.27441 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10339 -1.06661 -0.99936 -0.98191 1 1 S 1S 0.57342 -0.16802 -0.05303 0.02651 0.08321 2 1PX 0.17812 -0.00335 0.03739 0.06842 -0.00452 3 1PY -0.04094 0.06088 0.21295 -0.01446 0.14862 4 1PZ -0.17073 0.11509 0.13630 0.17166 0.01650 5 1D 0 0.03143 -0.02013 -0.03380 -0.01358 -0.01808 6 1D+1 -0.00419 0.00894 0.01179 0.02263 0.00030 7 1D-1 0.04288 -0.02350 -0.02897 -0.02432 -0.00712 8 1D+2 -0.02098 0.01056 -0.00466 0.01397 -0.02256 9 1D-2 -0.00380 0.00558 0.01985 -0.00567 0.01003 10 2 O 1S 0.47864 -0.25626 -0.33191 -0.23440 -0.09944 11 1PX -0.02471 0.02607 0.03391 0.03124 0.00107 12 1PY 0.13746 -0.05526 -0.03723 -0.04224 0.01285 13 1PZ 0.23799 -0.09990 -0.10906 -0.03460 -0.01949 14 3 O 1S 0.28670 0.04797 0.62547 -0.17065 0.43312 15 1PX 0.06138 0.06142 0.19131 -0.05799 -0.06426 16 1PY -0.13288 0.03520 -0.00430 -0.04138 -0.09517 17 1PZ -0.00449 0.01367 0.02692 0.02849 0.00334 18 4 C 1S 0.05700 0.34200 -0.09850 -0.30883 -0.19531 19 1PX -0.02532 -0.03239 -0.05440 -0.04062 0.15965 20 1PY -0.01888 -0.10500 0.06090 0.02751 -0.06433 21 1PZ 0.01474 0.05811 -0.00827 0.00289 -0.03396 22 5 C 1S 0.15495 0.37769 0.06911 -0.05787 -0.39549 23 1PX -0.04459 0.07364 -0.13290 -0.09568 0.02471 24 1PY -0.03384 -0.06362 0.07537 -0.15179 -0.09063 25 1PZ 0.01659 0.00541 0.00906 0.10198 0.01424 26 6 C 1S 0.19463 0.34954 -0.04128 0.38895 -0.09597 27 1PX -0.05540 0.10338 -0.08201 -0.09349 0.07883 28 1PY 0.02036 0.04171 0.05778 -0.09853 -0.15032 29 1PZ -0.01211 -0.04635 0.00798 0.07634 0.03026 30 7 C 1S 0.07684 0.32289 -0.16520 0.21075 0.25512 31 1PX -0.03054 0.01050 -0.03573 -0.14391 0.12065 32 1PY 0.03148 0.11501 -0.03528 0.02205 -0.01051 33 1PZ -0.00609 -0.04951 0.02774 0.04294 -0.03877 34 8 C 1S 0.03881 0.31534 -0.19858 -0.10308 0.37628 35 1PX -0.02134 -0.09266 0.03952 -0.06189 -0.03186 36 1PY 0.01150 0.08181 -0.03934 -0.08956 0.00568 37 1PZ 0.00213 -0.00058 0.00234 0.05968 0.00927 38 9 C 1S 0.03575 0.31776 -0.18357 -0.29517 0.18278 39 1PX -0.02060 -0.11234 0.03929 0.04786 0.03688 40 1PY -0.00292 -0.02362 0.02873 -0.03849 -0.13774 41 1PZ 0.00815 0.05066 -0.02659 -0.00093 0.04436 42 10 H 1S 0.01624 0.10326 -0.01909 -0.13356 -0.10117 43 11 H 1S 0.02612 0.09299 -0.05306 0.10816 0.10449 44 12 H 1S 0.00835 0.08980 -0.06510 -0.03937 0.15804 45 13 H 1S 0.00741 0.09043 -0.05957 -0.11859 0.07462 46 14 C 1S 0.13840 0.17030 0.36037 -0.16150 -0.27359 47 1PX -0.03797 0.04331 -0.15345 0.02041 -0.20543 48 1PY -0.07528 -0.04912 -0.07466 -0.01614 0.00836 49 1PZ 0.00178 0.00415 0.00350 0.03129 -0.00260 50 15 H 1S 0.04191 0.06480 0.13036 -0.08928 -0.12508 51 16 H 1S 0.04507 0.06661 0.13794 -0.06148 -0.12118 52 17 C 1S 0.23716 0.08122 0.03035 0.44594 -0.06227 53 1PX -0.02183 0.08527 -0.00480 0.09529 -0.03180 54 1PY 0.04035 0.02000 0.04365 0.00618 -0.02036 55 1PZ -0.08987 -0.00380 0.00680 -0.01737 0.00948 56 18 H 1S 0.08260 0.03726 0.02937 0.18716 -0.02667 57 19 H 1S 0.08335 0.02786 -0.00765 0.19464 -0.01512 6 7 8 9 10 O O O O O Eigenvalues -- -0.92022 -0.86487 -0.80819 -0.78447 -0.70462 1 1 S 1S -0.22249 0.00795 0.35013 0.15189 -0.29711 2 1PX -0.06216 0.06316 0.02734 -0.00553 -0.00025 3 1PY -0.09878 -0.16098 0.11758 -0.01260 -0.02509 4 1PZ -0.16619 0.10993 0.08927 0.06279 0.01730 5 1D 0 0.02253 0.01728 -0.01990 0.00020 0.00751 6 1D+1 -0.02208 0.01703 0.00885 0.00684 0.00717 7 1D-1 0.02558 -0.00725 -0.01552 -0.00969 -0.00136 8 1D+2 0.00960 0.03012 -0.01369 -0.00517 -0.00361 9 1D-2 -0.00221 -0.01244 0.01015 -0.00451 -0.00559 10 2 O 1S 0.29134 -0.02797 -0.32221 -0.11944 0.30761 11 1PX -0.02079 0.01590 -0.00223 -0.01158 0.02595 12 1PY 0.00188 -0.03832 0.06190 0.00850 -0.10217 13 1PZ 0.00094 0.02448 0.07077 0.04531 -0.15456 14 3 O 1S -0.03995 -0.24066 -0.19238 -0.00998 0.20681 15 1PX 0.16039 0.17608 -0.12314 -0.03768 -0.05435 16 1PY 0.19214 0.15323 -0.28177 -0.01932 0.09798 17 1PZ -0.02540 0.02893 0.01969 -0.00856 -0.00270 18 4 C 1S -0.30929 -0.13757 -0.13256 0.31335 0.11175 19 1PX -0.11700 0.12440 -0.21203 -0.03238 -0.23266 20 1PY 0.03979 0.00838 0.02350 0.17268 0.04701 21 1PZ 0.02535 -0.04561 0.06709 -0.06194 0.06515 22 5 C 1S 0.02670 -0.18256 0.23775 -0.13978 0.16364 23 1PX -0.12729 -0.16251 -0.06087 0.15995 0.15273 24 1PY 0.02531 0.15964 0.07767 0.26309 0.03047 25 1PZ 0.04092 0.00344 -0.00760 -0.17048 -0.06412 26 6 C 1S 0.07483 -0.19304 -0.16113 -0.25316 -0.12620 27 1PX 0.14836 -0.19330 0.01114 0.06909 -0.10882 28 1PY -0.05416 -0.04801 0.18744 -0.25478 0.13887 29 1PZ -0.02280 0.09191 -0.10123 0.07346 0.02505 30 7 C 1S 0.34548 -0.12301 -0.03938 0.32044 -0.14931 31 1PX 0.05179 0.12862 0.23007 0.05232 0.21357 32 1PY -0.00650 -0.07608 -0.02739 -0.17842 -0.03576 33 1PZ -0.01322 -0.01403 -0.07504 0.05397 -0.04770 34 8 C 1S 0.16990 0.27191 0.26243 -0.05521 0.20895 35 1PX -0.10912 0.13981 0.02251 -0.16691 0.06753 36 1PY -0.13578 0.04412 -0.09940 -0.18342 -0.12428 37 1PZ 0.09668 -0.06790 0.03303 0.13562 0.03315 38 9 C 1S -0.28321 0.24971 -0.17773 -0.18818 -0.20469 39 1PX 0.03732 0.11631 0.01660 -0.11791 -0.08964 40 1PY -0.14219 -0.12679 -0.19010 0.17596 -0.11968 41 1PZ 0.04679 0.01295 0.07435 -0.03310 0.08384 42 10 H 1S -0.13453 -0.03369 -0.08272 0.24649 0.03860 43 11 H 1S 0.15212 -0.02697 -0.04114 0.24961 -0.07716 44 12 H 1S 0.08226 0.16480 0.16596 -0.02439 0.17948 45 13 H 1S -0.13802 0.15179 -0.11400 -0.11387 -0.18171 46 14 C 1S 0.29795 0.32562 0.02517 0.07287 -0.19855 47 1PX -0.03299 -0.00856 0.23616 0.04051 -0.02117 48 1PY 0.03822 0.09534 -0.08019 0.11653 -0.11083 49 1PZ -0.00159 0.01821 0.01358 -0.05730 -0.02454 50 15 H 1S 0.13765 0.16292 -0.01158 0.10601 -0.12039 51 16 H 1S 0.13886 0.18009 -0.00245 0.04487 -0.14372 52 17 C 1S -0.26101 0.32734 -0.12672 0.09285 0.24590 53 1PX 0.08787 -0.08185 -0.17437 -0.13359 -0.02717 54 1PY -0.02988 -0.02848 0.09745 -0.11355 -0.04388 55 1PZ 0.00162 0.05138 -0.07458 0.05612 0.21179 56 18 H 1S -0.13013 0.17204 -0.05210 0.05156 0.21434 57 19 H 1S -0.10169 0.17160 -0.11252 0.12374 0.16665 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60556 -0.57990 -0.56721 1 1 S 1S -0.14036 -0.01163 -0.02161 0.07897 0.06602 2 1PX -0.02213 0.16948 -0.00656 -0.08857 -0.09797 3 1PY 0.24795 -0.19137 0.09876 -0.01729 -0.20784 4 1PZ -0.11224 0.06341 0.11608 -0.03481 0.07275 5 1D 0 -0.02477 0.00532 -0.00167 0.01046 0.00469 6 1D+1 -0.01232 0.00471 0.01363 0.00022 0.00572 7 1D-1 -0.00518 0.00638 0.01736 0.03012 0.03477 8 1D+2 -0.02926 0.04202 -0.01044 0.00336 -0.00864 9 1D-2 0.02036 -0.00544 0.01532 -0.01463 -0.02164 10 2 O 1S 0.15089 -0.08054 0.18410 -0.08032 -0.07075 11 1PX 0.01896 0.08665 0.01448 -0.08252 -0.09331 12 1PY 0.04382 -0.04817 -0.06514 0.04588 -0.10959 13 1PZ -0.17337 0.11769 -0.15075 0.09642 0.17230 14 3 O 1S 0.01754 -0.08716 -0.04497 0.05716 0.12714 15 1PX -0.18457 0.37884 -0.02755 -0.21269 -0.07230 16 1PY -0.27487 0.13329 -0.10796 0.15379 0.21706 17 1PZ -0.04386 0.03483 0.32843 0.13729 0.24066 18 4 C 1S -0.00087 0.12158 -0.00672 0.13444 -0.03464 19 1PX 0.03191 0.13498 0.21655 0.03830 -0.20442 20 1PY 0.22848 0.10702 -0.06925 0.25057 -0.01381 21 1PZ -0.09978 -0.14293 0.04348 -0.04828 0.13453 22 5 C 1S 0.06494 0.00215 -0.01768 -0.16401 0.19052 23 1PX -0.19415 -0.12400 -0.07682 0.14834 0.15518 24 1PY 0.16773 -0.17218 -0.00261 -0.07877 0.03206 25 1PZ 0.02241 0.00889 0.22809 0.12766 0.03757 26 6 C 1S 0.07891 0.03217 -0.09495 0.20789 -0.04315 27 1PX -0.16516 -0.17457 0.05097 -0.06477 0.13330 28 1PY -0.04981 0.14630 0.18316 -0.01058 0.01054 29 1PZ 0.12008 -0.11054 0.06256 0.10749 -0.05028 30 7 C 1S 0.05148 0.00909 0.09732 -0.13790 0.03207 31 1PX -0.08261 0.14482 0.18331 -0.01182 -0.18002 32 1PY -0.21001 -0.17420 -0.04896 0.19365 -0.18119 33 1PZ 0.13208 -0.02886 0.02843 -0.03273 0.14146 34 8 C 1S 0.01633 0.04404 -0.06542 0.14808 -0.07900 35 1PX 0.21707 0.02467 -0.20409 0.17354 0.23734 36 1PY -0.14970 -0.27209 -0.02094 -0.12714 -0.04796 37 1PZ -0.00912 0.07916 0.12271 0.02133 -0.05580 38 9 C 1S 0.07061 -0.06369 0.04006 -0.15717 0.04700 39 1PX 0.28456 0.00607 -0.08871 -0.03113 0.26520 40 1PY 0.05022 0.18515 0.18957 -0.02186 -0.03109 41 1PZ -0.11908 -0.10636 -0.00169 0.05851 -0.05527 42 10 H 1S 0.16151 0.17347 -0.04286 0.24570 -0.09324 43 11 H 1S 0.18729 0.08257 0.06587 -0.20328 0.19383 44 12 H 1S 0.17747 0.15643 -0.12470 0.22503 0.10439 45 13 H 1S 0.23486 0.02921 -0.00289 -0.12049 0.19918 46 14 C 1S 0.00887 -0.10832 0.03813 -0.00484 -0.06933 47 1PX 0.26120 -0.24181 0.03956 -0.05712 -0.02153 48 1PY -0.11741 -0.25742 -0.01560 0.35220 -0.03193 49 1PZ -0.00972 -0.00121 0.43387 0.21693 0.30136 50 15 H 1S -0.01767 -0.16231 -0.21617 0.02991 -0.21909 51 16 H 1S -0.03696 -0.15928 0.25500 0.25872 0.12222 52 17 C 1S -0.02794 -0.04666 -0.00638 -0.02155 -0.05165 53 1PX 0.26137 -0.00869 -0.11749 0.20147 -0.14006 54 1PY 0.06454 0.12789 0.23907 0.13216 -0.24827 55 1PZ 0.01767 -0.25677 0.17763 -0.10043 -0.03614 56 18 H 1S -0.01100 -0.12686 0.18928 -0.04479 -0.10835 57 19 H 1S -0.06033 -0.13193 -0.12090 -0.12930 0.15129 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52823 -0.52634 -0.51490 -0.49034 1 1 S 1S 0.06984 0.04519 -0.02133 0.05731 0.00456 2 1PX -0.23057 -0.00699 -0.06751 0.12683 0.08043 3 1PY -0.05463 -0.04308 0.00767 0.01696 0.22492 4 1PZ -0.18210 0.14481 -0.23901 0.15719 -0.06843 5 1D 0 0.06180 -0.00387 0.04018 0.00221 0.01109 6 1D+1 -0.00133 0.01415 -0.02216 0.01065 -0.02328 7 1D-1 0.02318 -0.00572 0.04533 -0.00393 -0.04470 8 1D+2 0.00497 -0.00469 -0.00369 0.03001 0.00446 9 1D-2 0.00678 0.00968 0.03548 0.00532 0.02895 10 2 O 1S -0.18359 0.07992 -0.17980 0.08466 0.03602 11 1PX -0.27695 0.00563 -0.17021 0.14133 0.12302 12 1PY 0.18240 -0.13386 0.24316 -0.07170 0.24360 13 1PZ 0.18160 -0.05818 0.18637 -0.08221 -0.20855 14 3 O 1S 0.02993 -0.02014 -0.09278 -0.07635 -0.17797 15 1PX -0.05715 0.10641 0.35538 0.14873 0.26940 16 1PY 0.18768 -0.02654 -0.08800 0.01053 -0.27425 17 1PZ -0.24578 0.05825 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0.01235 36 37 38 39 40 V V V V V Eigenvalues -- 0.11517 0.12389 0.13862 0.16081 0.16983 1 1 S 1S 0.05836 0.00243 0.03606 0.00485 -0.00755 2 1PX -0.05048 -0.02773 0.04090 0.03558 0.00039 3 1PY 0.28427 0.02574 0.11027 -0.02992 0.00923 4 1PZ -0.02499 0.01438 -0.04685 -0.00959 -0.00992 5 1D 0 0.10279 -0.00105 0.09380 -0.00007 -0.00222 6 1D+1 0.00108 0.00661 0.01866 -0.00402 0.01413 7 1D-1 0.05958 0.02537 -0.02650 -0.01140 -0.02554 8 1D+2 0.22448 0.07151 0.08784 -0.06067 -0.09207 9 1D-2 -0.04091 -0.04062 -0.04145 0.02358 -0.02681 10 2 O 1S 0.02026 0.00712 -0.00539 -0.00825 0.00029 11 1PX -0.00268 -0.00162 -0.00866 -0.00057 0.00511 12 1PY -0.09413 -0.00139 -0.06710 0.00037 0.00530 13 1PZ 0.07297 0.01624 0.01025 -0.01984 0.00018 14 3 O 1S 0.09769 0.01657 0.04292 -0.01397 -0.02219 15 1PX 0.45271 -0.02062 0.11834 -0.08048 -0.01143 16 1PY 0.18780 0.05120 0.12146 0.00948 -0.02947 17 1PZ 0.00982 -0.00287 0.01337 0.00645 0.01281 18 4 C 1S -0.09468 -0.03749 0.08011 0.02612 -0.01928 19 1PX 0.12097 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0.12026 0.03979 0.03371 0.18437 40 1PY 0.03839 -0.08974 -0.16954 0.15833 -0.01974 41 1PZ -0.06916 -0.01077 0.05401 -0.06804 -0.05678 42 10 H 1S -0.04532 0.04471 0.09089 -0.21321 -0.10072 43 11 H 1S 0.04121 0.04269 -0.10231 0.20245 -0.05514 44 12 H 1S 0.01818 -0.05547 -0.07730 0.03977 -0.23390 45 13 H 1S -0.04041 -0.05710 0.06248 -0.04416 -0.23125 46 14 C 1S -0.25052 0.21591 0.09884 0.18254 -0.04369 47 1PX 0.42467 0.28094 0.39733 0.04852 -0.16418 48 1PY 0.38714 -0.31903 -0.16343 -0.16526 0.11601 49 1PZ -0.00426 -0.00995 0.02287 -0.05803 -0.07965 50 15 H 1S -0.11685 -0.00591 0.01917 -0.11114 -0.09646 51 16 H 1S -0.03123 0.02456 -0.01279 0.00643 0.04409 52 17 C 1S 0.03986 0.16932 -0.12975 -0.11919 -0.02828 53 1PX 0.02514 0.32161 -0.32799 -0.16107 -0.14670 54 1PY 0.05240 0.09436 -0.12845 0.05595 -0.22428 55 1PZ -0.04031 -0.20379 0.19122 0.16481 -0.01645 56 18 H 1S -0.03993 0.07563 -0.06545 -0.13048 0.15032 57 19 H 1S 0.09058 0.04700 -0.11703 0.13046 -0.23862 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17879 0.18103 0.18814 0.19308 1 1 S 1S 0.00328 0.00470 -0.00399 0.00226 -0.00685 2 1PX 0.00162 0.00330 0.00774 -0.01611 -0.00345 3 1PY 0.03013 -0.00496 0.02189 -0.02845 -0.00355 4 1PZ 0.00012 -0.00819 0.01564 -0.02782 0.01608 5 1D 0 0.03040 0.01888 -0.04027 0.04093 0.02121 6 1D+1 -0.00695 0.01940 -0.05195 0.12905 0.00376 7 1D-1 -0.02052 -0.00435 0.00227 0.01960 -0.04565 8 1D+2 0.04954 0.00359 -0.01667 -0.03317 -0.05037 9 1D-2 -0.04689 0.02007 -0.07909 0.07747 -0.00172 10 2 O 1S 0.00291 -0.00284 0.00533 -0.00853 0.00547 11 1PX -0.00942 0.00701 -0.02389 0.04423 0.00192 12 1PY -0.01444 -0.00668 0.00849 -0.00340 0.00756 13 1PZ 0.01098 -0.00127 0.00001 -0.00591 0.01211 14 3 O 1S 0.01252 -0.00272 -0.00979 -0.00905 -0.00470 15 1PX 0.03191 0.00052 -0.00948 -0.02431 -0.01894 16 1PY 0.02023 0.00266 0.00387 -0.00942 -0.01869 17 1PZ -0.00111 0.00507 0.01615 0.01392 -0.06374 18 4 C 1S -0.04991 -0.06646 -0.23474 -0.28584 -0.10091 19 1PX -0.31042 0.37409 0.06864 -0.05154 0.11212 20 1PY 0.20620 -0.04650 0.16357 0.21272 0.09147 21 1PZ 0.02945 -0.11839 -0.09679 -0.08559 -0.04560 22 5 C 1S -0.03092 0.35862 0.06843 0.16810 0.08487 23 1PX -0.07604 0.23686 0.22555 0.12616 0.11495 24 1PY -0.24107 -0.15546 0.04367 -0.00242 0.03112 25 1PZ 0.11109 -0.00734 -0.09104 0.00119 -0.14914 26 6 C 1S -0.03760 -0.31439 -0.00982 0.11960 0.06440 27 1PX 0.02639 -0.29910 0.01352 0.19054 0.07453 28 1PY -0.19500 -0.06700 0.11239 -0.26590 -0.01284 29 1PZ 0.09546 0.11383 -0.00585 -0.02022 0.00748 30 7 C 1S -0.01676 0.14675 -0.20247 -0.23694 -0.14876 31 1PX 0.20020 -0.23343 -0.31491 0.06226 -0.07686 32 1PY 0.01380 0.17336 -0.07633 -0.24757 -0.09100 33 1PZ -0.08463 0.01755 0.12896 0.10435 0.05768 34 8 C 1S 0.11566 0.17202 0.14349 0.09565 0.12737 35 1PX 0.12803 -0.04188 -0.35045 -0.12717 -0.11899 36 1PY 0.40682 0.19138 -0.03354 -0.03655 -0.01012 37 1PZ -0.21379 -0.06977 0.14353 0.05254 0.04917 38 9 C 1S -0.07487 -0.20602 0.06892 0.17830 0.01075 39 1PX -0.14042 0.23840 -0.16325 -0.20617 -0.01748 40 1PY 0.50552 0.09287 0.05461 0.15850 0.04248 41 1PZ -0.16585 -0.12079 0.03562 0.01059 -0.02288 42 10 H 1S -0.10700 -0.01064 -0.00639 0.01337 -0.04267 43 11 H 1S 0.11349 -0.00245 0.00605 -0.08060 0.00569 44 12 H 1S 0.09907 0.02878 0.13406 -0.00634 -0.02224 45 13 H 1S 0.00143 -0.13511 0.10060 0.00604 -0.01173 46 14 C 1S -0.00959 -0.08259 0.01318 -0.05872 0.12777 47 1PX 0.09900 -0.01864 0.00000 -0.05961 -0.04482 48 1PY -0.06031 -0.07357 -0.07088 -0.05927 0.08005 49 1PZ 0.05212 -0.02524 -0.15594 -0.13664 0.58665 50 15 H 1S 0.08720 0.09332 -0.10955 -0.03984 0.33613 51 16 H 1S -0.00806 0.12302 0.15675 0.18377 -0.58539 52 17 C 1S 0.01794 0.05964 -0.02747 0.03831 0.01108 53 1PX -0.01645 -0.03653 0.03785 -0.01953 0.00016 54 1PY -0.14823 0.05357 -0.31129 0.34053 0.01333 55 1PZ -0.04294 0.13277 -0.20160 0.15760 -0.00036 56 18 H 1S 0.10760 -0.19896 0.37147 -0.33476 -0.01205 57 19 H 1S -0.17669 -0.01975 -0.27783 0.28163 -0.00034 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20228 0.20957 0.21105 0.21653 1 1 S 1S -0.00146 -0.00709 0.00574 -0.00841 0.05092 2 1PX -0.01088 0.02759 -0.01456 0.03690 -0.05562 3 1PY -0.01339 0.00972 0.00519 -0.00051 0.01656 4 1PZ 0.00099 0.00533 -0.00316 0.00131 0.02436 5 1D 0 -0.06099 0.01180 0.11638 -0.24021 0.19135 6 1D+1 0.03395 -0.15087 0.14486 -0.27112 0.70516 7 1D-1 0.06863 -0.02852 -0.04571 0.12872 0.24943 8 1D+2 -0.07349 0.21974 -0.03386 -0.03703 -0.40117 9 1D-2 0.04687 -0.01337 -0.01135 0.07507 0.12516 10 2 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00929 11 1PX 0.01522 -0.04785 0.03296 -0.05434 0.17310 12 1PY 0.02272 -0.02572 -0.01459 0.03532 0.02601 13 1PZ -0.01488 0.00904 0.01310 -0.04113 -0.03494 14 3 O 1S 0.00429 0.00128 -0.00469 -0.00625 -0.00159 15 1PX -0.00113 0.02005 0.01219 -0.00839 0.06376 16 1PY -0.00295 0.00906 -0.00991 0.03621 0.08515 17 1PZ 0.00406 -0.00528 0.00192 -0.01400 -0.04473 18 4 C 1S 0.29214 0.15750 -0.15974 -0.23360 0.04032 19 1PX 0.07012 0.02964 0.09192 0.00197 -0.01526 20 1PY -0.08298 0.01176 -0.32637 -0.15267 0.01304 21 1PZ 0.00150 -0.01481 0.10857 0.07107 0.00376 22 5 C 1S -0.00616 -0.05366 0.03434 0.09032 -0.02621 23 1PX -0.15357 -0.08098 -0.03001 0.08977 -0.01025 24 1PY -0.06438 0.09523 0.15433 -0.04573 -0.02912 25 1PZ 0.09067 -0.01281 -0.05111 -0.02644 0.00336 26 6 C 1S -0.01569 0.08715 0.11573 0.03614 -0.01529 27 1PX 0.12859 0.04146 0.07424 -0.14138 -0.06389 28 1PY -0.11126 0.00581 -0.06232 -0.11587 0.01922 29 1PZ 0.00057 -0.00352 -0.01343 0.12761 0.02124 30 7 C 1S -0.24450 -0.10052 -0.30435 0.00471 0.04731 31 1PX -0.13658 -0.04192 0.12523 0.08482 -0.01097 32 1PY -0.08408 -0.04050 0.19558 0.04998 0.01321 33 1PZ 0.08832 0.02960 -0.11704 -0.05864 -0.00315 34 8 C 1S 0.41146 0.18211 -0.00683 -0.08364 -0.04468 35 1PX -0.07026 0.01824 -0.04531 -0.00904 -0.02296 36 1PY 0.06376 -0.05765 0.08015 0.08616 0.01615 37 1PZ -0.00882 0.01620 -0.02028 -0.02934 0.00238 38 9 C 1S -0.37738 -0.08398 -0.25369 0.06226 0.04697 39 1PX 0.09327 0.05926 -0.07573 0.04725 0.06169 40 1PY 0.04477 -0.00658 -0.03940 0.07619 -0.00818 41 1PZ -0.04409 -0.01717 0.04587 -0.05191 -0.02037 42 10 H 1S -0.15758 -0.16065 0.39642 0.32214 -0.03739 43 11 H 1S 0.06641 0.01986 0.45601 0.05013 -0.03188 44 12 H 1S -0.23720 -0.19230 0.07264 0.12111 0.05776 45 13 H 1S 0.20168 0.01739 0.27158 -0.12697 -0.08751 46 14 C 1S 0.18346 -0.39826 -0.13132 0.09541 -0.07839 47 1PX 0.01081 -0.02517 -0.06264 0.01175 0.07044 48 1PY 0.21214 -0.27494 -0.02610 0.06989 -0.04796 49 1PZ -0.12904 0.09842 0.02024 -0.00408 0.03821 50 15 H 1S -0.31867 0.48495 0.10351 -0.11053 0.08995 51 16 H 1S -0.12011 0.30488 0.07882 -0.09322 0.03531 52 17 C 1S -0.07104 -0.22273 0.06797 -0.37933 -0.20094 53 1PX 0.03820 -0.00013 -0.01394 -0.10432 0.06123 54 1PY 0.10881 0.07162 -0.04731 0.15314 -0.03522 55 1PZ -0.08908 -0.13554 0.07070 -0.20773 -0.10684 56 18 H 1S 0.07386 0.20733 -0.07529 0.30543 0.21599 57 19 H 1S 0.15209 0.23380 -0.11118 0.39167 0.11740 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23757 1 1 S 1S -0.00451 -0.02628 0.00981 0.00606 -0.01110 2 1PX 0.00651 0.00534 -0.00300 -0.00608 -0.00802 3 1PY 0.00024 -0.03871 0.01667 0.00753 0.04232 4 1PZ -0.00474 0.01298 -0.00987 -0.00505 -0.01803 5 1D 0 -0.00963 0.50200 -0.30175 -0.16333 0.11756 6 1D+1 -0.06099 0.08606 -0.07532 -0.01136 -0.04179 7 1D-1 -0.01631 -0.49230 0.27602 0.15742 0.12498 8 1D+2 0.02490 0.23483 -0.06862 -0.00384 0.29993 9 1D-2 0.02222 -0.06358 0.02241 -0.02246 0.91079 10 2 O 1S -0.00025 0.00887 -0.00432 -0.00167 0.00396 11 1PX -0.01140 -0.00186 -0.00821 -0.00185 0.05977 12 1PY -0.00335 -0.09186 0.05065 0.02638 -0.04073 13 1PZ 0.00119 0.09237 -0.04826 -0.02303 0.04794 14 3 O 1S -0.00091 0.01029 -0.00084 -0.00089 -0.01490 15 1PX 0.00061 -0.06912 0.03699 0.02164 -0.08831 16 1PY -0.00451 -0.12796 0.05903 0.02474 0.03066 17 1PZ 0.00186 0.04881 -0.02220 -0.01240 -0.00860 18 4 C 1S 0.22560 0.06572 0.15255 0.05491 -0.00934 19 1PX 0.19901 -0.05021 -0.05175 -0.06536 -0.00041 20 1PY 0.10819 -0.02956 0.13279 -0.27652 -0.00191 21 1PZ -0.11996 0.02683 -0.03876 0.14150 0.00087 22 5 C 1S 0.09141 -0.00654 0.01443 -0.16804 -0.00822 23 1PX -0.01949 -0.06074 -0.08229 -0.12100 0.01240 24 1PY -0.00482 -0.03060 -0.10099 0.13634 0.00908 25 1PZ 0.00820 0.04732 0.06992 -0.01140 -0.00738 26 6 C 1S 0.06990 -0.01551 -0.04724 0.13438 0.00730 27 1PX 0.04186 0.02466 0.06056 0.16498 0.01462 28 1PY -0.13855 -0.05283 -0.12361 0.09018 0.01750 29 1PZ 0.04322 0.00345 0.03162 -0.10180 0.00334 30 7 C 1S -0.01523 -0.14577 -0.31553 -0.02953 -0.00351 31 1PX 0.17606 -0.03250 -0.00233 -0.06382 -0.00383 32 1PY -0.10595 0.05296 0.25091 -0.30345 -0.00623 33 1PZ -0.01919 -0.00560 -0.10008 0.14908 -0.00027 34 8 C 1S -0.35160 -0.01877 -0.05807 0.08425 0.00508 35 1PX -0.23886 -0.17092 -0.15284 -0.25330 -0.00102 36 1PY 0.26015 0.01125 -0.14836 0.24927 -0.00024 37 1PZ -0.02120 0.05553 0.11652 -0.01454 0.00151 38 9 C 1S -0.19517 0.16067 0.25543 -0.04509 0.00170 39 1PX -0.02168 0.24523 0.19600 0.32606 -0.00114 40 1PY -0.22337 0.01138 -0.08333 0.11867 0.00453 41 1PZ 0.10390 -0.09294 -0.03655 -0.16663 -0.00141 42 10 H 1S -0.30271 0.00172 -0.20301 0.21463 0.00853 43 11 H 1S -0.05291 0.13230 0.44375 -0.25668 0.00097 44 12 H 1S 0.53582 0.12679 0.04838 0.23621 -0.00280 45 13 H 1S 0.22985 -0.32956 -0.31480 -0.28726 -0.00165 46 14 C 1S -0.02780 0.10154 -0.03742 -0.08181 0.03917 47 1PX -0.02465 -0.06883 0.04579 0.00705 -0.03520 48 1PY 0.02413 0.06103 -0.00018 -0.03356 -0.01546 49 1PZ 0.00773 -0.06175 0.00330 0.01047 0.00307 50 15 H 1S 0.02434 -0.11763 0.02659 0.06180 -0.01382 51 16 H 1S 0.00203 -0.03840 0.01835 0.05250 -0.01730 52 17 C 1S -0.05887 -0.12368 0.11151 0.14464 0.06458 53 1PX -0.03533 0.08150 -0.03675 0.00319 -0.03533 54 1PY 0.04797 0.03265 0.00035 -0.02967 -0.09323 55 1PZ -0.01687 -0.03663 0.02947 0.05733 -0.04153 56 18 H 1S 0.02283 0.09549 -0.08897 -0.10864 0.02036 57 19 H 1S 0.07584 0.10383 -0.09083 -0.10652 -0.09707 56 57 V V Eigenvalues -- 0.24179 0.27441 1 1 S 1S -0.02091 0.06447 2 1PX 0.03328 -0.00275 3 1PY -0.12256 -0.14775 4 1PZ 0.05519 -0.20647 5 1D 0 -0.15734 0.58837 6 1D+1 0.39582 -0.33223 7 1D-1 0.36750 0.54457 8 1D+2 0.70861 -0.04905 9 1D-2 -0.24279 -0.15140 10 2 O 1S 0.00101 -0.13251 11 1PX 0.00566 0.05859 12 1PY 0.03462 -0.17487 13 1PZ -0.00852 -0.28646 14 3 O 1S 0.01904 0.01861 15 1PX -0.10222 -0.03277 16 1PY -0.17705 -0.09681 17 1PZ -0.03738 -0.01411 18 4 C 1S -0.02760 -0.00123 19 1PX 0.02126 0.00133 20 1PY 0.00771 0.00083 21 1PZ -0.01208 -0.00080 22 5 C 1S 0.03460 0.00616 23 1PX 0.02840 -0.00160 24 1PY 0.01537 0.00444 25 1PZ -0.01124 -0.00074 26 6 C 1S 0.02539 -0.00539 27 1PX -0.04909 0.01167 28 1PY -0.01153 0.00330 29 1PZ 0.01769 0.00112 30 7 C 1S 0.01303 -0.00111 31 1PX 0.01705 -0.00188 32 1PY 0.00971 -0.00161 33 1PZ -0.01008 0.00041 34 8 C 1S -0.01454 0.00102 35 1PX 0.01616 -0.00079 36 1PY -0.00032 -0.00041 37 1PZ -0.00541 0.00063 38 9 C 1S -0.00400 0.00023 39 1PX -0.02339 -0.00019 40 1PY -0.00392 0.00016 41 1PZ 0.01042 0.00004 42 10 H 1S 0.00888 0.00063 43 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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 1.02343 42 10 H 1S 0.00000 0.85289 43 11 H 1S 0.00000 0.00000 0.84620 44 12 H 1S 0.00000 0.00000 0.00000 0.85443 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.85009 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 1.09685 47 1PX 0.00000 0.79357 48 1PY 0.00000 0.00000 0.98821 49 1PZ 0.00000 0.00000 0.00000 1.13234 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85354 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 0.86080 52 17 C 1S 0.00000 1.13317 53 1PX 0.00000 0.00000 1.11204 54 1PY 0.00000 0.00000 0.00000 1.20085 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.16300 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 0.80713 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 S 1S 1.83439 2 1PX 1.07167 3 1PY 0.72568 4 1PZ 0.78288 5 1D 0 0.08597 6 1D+1 0.08724 7 1D-1 0.08839 8 1D+2 0.07291 9 1D-2 0.02814 10 2 O 1S 1.88394 11 1PX 1.77118 12 1PY 1.58507 13 1PZ 1.43494 14 3 O 1S 1.86246 15 1PX 1.36493 16 1PY 1.45078 17 1PZ 1.90769 18 4 C 1S 1.10516 19 1PX 0.97165 20 1PY 1.04992 21 1PZ 0.99843 22 5 C 1S 1.10108 23 1PX 0.98625 24 1PY 0.99313 25 1PZ 1.03091 26 6 C 1S 1.07875 27 1PX 0.92004 28 1PY 0.95023 29 1PZ 0.95048 30 7 C 1S 1.10822 31 1PX 0.98762 32 1PY 1.05918 33 1PZ 1.03923 34 8 C 1S 1.10528 35 1PX 1.01956 36 1PY 1.01177 37 1PZ 0.97451 38 9 C 1S 1.10479 39 1PX 1.04941 40 1PY 0.98684 41 1PZ 1.02343 42 10 H 1S 0.85289 43 11 H 1S 0.84620 44 12 H 1S 0.85443 45 13 H 1S 0.85009 46 14 C 1S 1.09685 47 1PX 0.79357 48 1PY 0.98821 49 1PZ 1.13234 50 15 H 1S 0.85354 51 16 H 1S 0.86080 52 17 C 1S 1.13317 53 1PX 1.11204 54 1PY 1.20085 55 1PZ 1.16300 56 18 H 1S 0.80713 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.777265 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.675130 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.585862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899503 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194251 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.111127 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164468 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854431 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850088 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010957 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853540 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860802 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807131 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810777 Mulliken charges: 1 1 S 1.222735 2 O -0.675130 3 O -0.585862 4 C -0.125151 5 C -0.111361 6 C 0.100497 7 C -0.194251 8 C -0.111127 9 C -0.164468 10 H 0.147115 11 H 0.153800 12 H 0.145569 13 H 0.149912 14 C -0.010957 15 H 0.146460 16 H 0.139198 17 C -0.609069 18 H 0.192869 19 H 0.189223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.222735 2 O -0.675130 3 O -0.585862 4 C 0.021964 5 C -0.111361 6 C 0.100497 7 C -0.040452 8 C 0.034442 9 C -0.014557 14 C 0.274701 17 C -0.226978 APT charges: 1 1 S 1.222735 2 O -0.675130 3 O -0.585862 4 C -0.125151 5 C -0.111361 6 C 0.100497 7 C -0.194251 8 C -0.111127 9 C -0.164468 10 H 0.147115 11 H 0.153800 12 H 0.145569 13 H 0.149912 14 C -0.010957 15 H 0.146460 16 H 0.139198 17 C -0.609069 18 H 0.192869 19 H 0.189223 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.222735 2 O -0.675130 3 O -0.585862 4 C 0.021964 5 C -0.111361 6 C 0.100497 7 C -0.040452 8 C 0.034442 9 C -0.014557 14 C 0.274701 17 C -0.226978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7458 Y= 0.9029 Z= 3.7657 Tot= 3.9436 N-N= 3.445189404636D+02 E-N=-6.173598484403D+02 KE=-3.445385540492D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160606 -0.946843 2 O -1.103386 -1.079006 3 O -1.066615 -0.930412 4 O -0.999364 -0.990433 5 O -0.981915 -0.939553 6 O -0.920219 -0.884577 7 O -0.864873 -0.843812 8 O -0.808193 -0.729557 9 O -0.784471 -0.773730 10 O -0.704622 -0.677360 11 O -0.649153 -0.585672 12 O -0.614002 -0.546844 13 O -0.605562 -0.563880 14 O -0.579899 -0.574396 15 O -0.567208 -0.527774 16 O -0.547353 -0.484153 17 O -0.528230 -0.507417 18 O -0.526344 -0.456163 19 O -0.514901 -0.487341 20 O -0.490341 -0.426833 21 O -0.477021 -0.449561 22 O -0.468101 -0.387545 23 O -0.447661 -0.433617 24 O -0.439972 -0.360123 25 O -0.406690 -0.299250 26 O -0.398220 -0.294289 27 O -0.359301 -0.384728 28 O -0.351584 -0.381449 29 O -0.323488 -0.280611 30 V 0.000622 -0.244912 31 V 0.004605 -0.274495 32 V 0.011891 -0.160649 33 V 0.030064 -0.154416 34 V 0.053171 -0.121415 35 V 0.090115 -0.236905 36 V 0.115175 -0.137767 37 V 0.123887 -0.211240 38 V 0.138618 -0.195336 39 V 0.160812 -0.229689 40 V 0.169828 -0.217492 41 V 0.174435 -0.173062 42 V 0.178791 -0.214516 43 V 0.181030 -0.221548 44 V 0.188143 -0.220764 45 V 0.193079 -0.243318 46 V 0.200372 -0.248414 47 V 0.202284 -0.261669 48 V 0.209572 -0.247708 49 V 0.211053 -0.232327 50 V 0.216528 -0.130219 51 V 0.220709 -0.229564 52 V 0.222614 -0.147366 53 V 0.223794 -0.208099 54 V 0.227154 -0.189570 55 V 0.237566 -0.121034 56 V 0.241785 -0.103814 57 V 0.274411 -0.031707 Total kinetic energy from orbitals=-3.445385540492D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.255 -2.020 97.442 -11.238 -8.922 52.374 This type of calculation cannot be archived. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:31:16 2018.