Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6024. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial pr oduct optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85267 0.72345 0.44666 C -1.80172 1.41355 -0.05828 C -0.65587 0.73049 -0.64507 C -0.65557 -0.72946 -0.64601 C -1.80097 -1.41365 -0.0596 C -2.85225 -0.72457 0.44605 H -3.71958 1.23083 0.86871 H -1.78429 2.50331 -0.058 H -1.78294 -2.50339 -0.06026 H -3.71882 -1.2328 0.86776 O 3.12521 0.00033 -0.18021 O 1.42097 -0.00186 1.74027 S 1.81023 -0.00001 0.37061 C 0.4853 1.41414 -0.98973 H 0.60178 2.46623 -0.75611 H 1.17803 1.09376 -1.76214 C 0.48569 -1.41231 -0.99185 H 0.60289 -2.46447 -0.75913 H 1.17822 -1.09093 -1.76403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852673 0.723454 0.446660 2 6 0 -1.801716 1.413552 -0.058275 3 6 0 -0.655871 0.730491 -0.645069 4 6 0 -0.655574 -0.729464 -0.646011 5 6 0 -1.800973 -1.413651 -0.059599 6 6 0 -2.852250 -0.724567 0.446047 7 1 0 -3.719580 1.230832 0.868707 8 1 0 -1.784288 2.503305 -0.058004 9 1 0 -1.782936 -2.503394 -0.060263 10 1 0 -3.718823 -1.232799 0.867763 11 8 0 3.125211 0.000327 -0.180214 12 8 0 1.420969 -0.001859 1.740267 13 16 0 1.810232 -0.000011 0.370608 14 6 0 0.485297 1.414143 -0.989731 15 1 0 0.601782 2.466230 -0.756114 16 1 0 1.178030 1.093761 -1.762138 17 6 0 0.485685 -1.412308 -0.991846 18 1 0 0.602894 -2.464472 -0.759127 19 1 0 1.178221 -1.090933 -1.764026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354882 0.000000 3 C 2.453133 1.457347 0.000000 4 C 2.851692 2.500319 1.459955 0.000000 5 C 2.435075 2.827203 2.500276 1.457371 0.000000 6 C 1.448021 2.435060 2.851633 2.453161 1.354879 7 H 1.089534 2.137963 3.453719 3.940211 3.396483 8 H 2.136352 1.089892 2.181935 3.474269 3.916992 9 H 3.437129 3.916992 3.474232 2.181943 1.089892 10 H 2.180475 3.396472 3.940158 3.453745 2.137956 11 O 6.054005 5.127054 3.878893 3.878646 5.126516 12 O 4.523662 3.952700 3.246449 3.245884 3.951403 13 S 4.719308 3.902342 2.765302 2.765107 3.901827 14 C 3.698961 2.469421 1.374204 2.452505 3.753478 15 H 4.051814 2.715127 2.146349 3.435917 4.616475 16 H 4.611126 3.447362 2.177843 2.816379 4.249731 17 C 4.216090 3.753564 2.452548 1.374172 2.469391 18 H 4.853631 4.616537 3.435882 2.146343 2.715169 19 H 4.942392 4.249948 2.816655 2.177940 3.447436 6 7 8 9 10 6 C 0.000000 7 H 2.180479 0.000000 8 H 3.437116 2.494661 0.000000 9 H 2.136354 4.307902 5.006700 0.000000 10 H 1.089538 2.463631 4.307893 2.494655 0.000000 11 O 6.053736 7.033174 5.512079 5.511163 7.032756 12 O 4.523020 5.357648 4.447842 4.445739 5.356672 13 S 4.719048 5.686994 4.401235 4.400390 5.686596 14 C 4.216012 4.600911 2.684289 4.621243 5.303886 15 H 4.853526 4.779165 2.486375 5.555920 5.915016 16 H 4.942222 5.561180 3.696784 4.960164 6.025648 17 C 3.698964 5.303970 4.621349 2.684205 4.600897 18 H 4.051880 5.915141 5.555990 2.486385 4.779229 19 H 4.611219 6.025805 4.960395 3.696797 5.561248 11 12 13 14 15 11 O 0.000000 12 O 2.567624 0.000000 13 S 1.425684 1.423901 0.000000 14 C 3.102151 3.214566 2.367658 0.000000 15 H 3.574917 3.604781 2.968535 1.083989 0.000000 16 H 2.736712 3.677804 2.478835 1.085880 1.796613 17 C 3.101835 3.213808 2.367549 2.826452 3.887429 18 H 3.573857 3.602871 2.967749 3.887243 4.930703 19 H 2.736801 3.677646 2.479155 2.712025 3.741868 16 17 18 19 16 H 0.000000 17 C 2.711655 0.000000 18 H 3.741368 1.083949 0.000000 19 H 2.184695 1.085887 1.796506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052232 0.7013493 0.6548361 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.390770716677 1.367129929741 0.844065074515 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.404749809238 2.671226154593 -0.110123790394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.239416568502 1.380427932538 -1.219003746814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.238855319840 -1.378487183799 -1.220783868832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.403345742721 -2.671413237480 -0.112625787794 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.389971362523 -1.369233194927 0.842906672395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.028987529359 2.325935395592 1.641618319721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.371815662194 4.730560877083 -0.109611674612 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 H9 Shell 9 S 6 bf 27 - 27 -3.369260752463 -4.730729062709 -0.113880565946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.027557006676 -2.329652486895 1.639834418251 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 O11 Shell 11 SP 6 bf 29 - 32 5.905792897482 0.000617940445 -0.340555105312 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 O12 Shell 12 SP 6 bf 33 - 36 2.685242253320 -0.003513000881 3.288628028099 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 S13 Shell 13 SPD 6 bf 37 - 45 3.420842716986 -0.000020786987 0.700347622656 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 C14 Shell 14 SP 6 bf 46 - 49 0.917078423111 2.672342982737 -1.870320535227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.137203171700 4.660499280707 -1.428848385241 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 2.226154076323 2.066908744831 -3.329958228351 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 0.917811636851 -2.668875335283 -1.874317305998 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 1.139304547160 -4.657177142165 -1.434542130079 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.226515014015 -2.061564599327 -3.333526031290 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 337.7281613113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400191722389E-02 A.U. after 22 cycles NFock= 21 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.04D-08 Max=8.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.90D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17912 -1.10951 -1.09182 -1.03170 -0.99735 Alpha occ. eigenvalues -- -0.91018 -0.85897 -0.78217 -0.73675 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61990 -0.60122 -0.55498 -0.55256 Alpha occ. eigenvalues -- -0.54161 -0.53717 -0.53271 -0.52196 -0.51226 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43515 -0.43167 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05482 -0.01558 0.01626 0.02780 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13406 0.14854 Alpha virt. eigenvalues -- 0.15965 0.16995 0.17581 0.18358 0.19661 Alpha virt. eigenvalues -- 0.19753 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22060 0.28957 0.29297 Alpha virt. eigenvalues -- 0.30126 0.30215 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17912 -1.10951 -1.09182 -1.03170 -0.99735 1 1 C 1S 0.00849 0.29607 -0.04789 0.38784 -0.17269 2 1PX 0.00571 0.09896 -0.01420 0.03804 -0.07628 3 1PY -0.00162 -0.04470 0.00723 -0.06440 -0.11991 4 1PZ -0.00227 -0.04784 0.00740 -0.01986 0.03660 5 2 C 1S 0.01809 0.32666 -0.04911 0.17482 -0.38224 6 1PX 0.00967 0.01732 0.00020 -0.15214 -0.03738 7 1PY -0.00714 -0.11645 0.01667 -0.06367 0.00329 8 1PZ -0.00277 -0.00820 0.00173 0.06938 0.01756 9 3 C 1S 0.06078 0.41302 -0.05978 -0.25004 -0.30080 10 1PX 0.02547 -0.02936 0.00342 -0.18562 0.00022 11 1PY -0.01006 -0.06034 0.00581 0.02697 -0.20438 12 1PZ 0.00350 0.03331 0.00417 0.06582 -0.01911 13 4 C 1S 0.06081 0.41302 -0.05974 -0.25012 0.30073 14 1PX 0.02549 -0.02937 0.00344 -0.18559 -0.00017 15 1PY 0.01004 0.06029 -0.00584 -0.02707 -0.20440 16 1PZ 0.00352 0.03340 0.00417 0.06580 0.01888 17 5 C 1S 0.01811 0.32666 -0.04908 0.17473 0.38227 18 1PX 0.00968 0.01726 0.00022 -0.15218 0.03733 19 1PY 0.00715 0.11647 -0.01667 0.06352 0.00334 20 1PZ -0.00277 -0.00810 0.00171 0.06945 -0.01755 21 6 C 1S 0.00850 0.29607 -0.04788 0.38781 0.17280 22 1PX 0.00571 0.09893 -0.01419 0.03799 0.07634 23 1PY 0.00162 0.04479 -0.00725 0.06446 -0.11982 24 1PZ -0.00227 -0.04781 0.00739 -0.01981 -0.03672 25 7 H 1S 0.00150 0.08378 -0.01419 0.14413 -0.06969 26 8 H 1S 0.00609 0.09959 -0.01542 0.04591 -0.17469 27 9 H 1S 0.00610 0.09958 -0.01541 0.04587 0.17470 28 10 H 1S 0.00150 0.08378 -0.01418 0.14412 0.06974 29 11 O 1S 0.42845 -0.15871 -0.57005 0.08801 0.00001 30 1PX -0.22784 0.04876 0.17942 -0.00872 0.00000 31 1PY -0.00010 0.00002 0.00000 -0.00002 -0.01149 32 1PZ 0.12371 -0.03194 -0.04354 0.03050 -0.00001 33 12 O 1S 0.44560 0.02145 0.58787 0.06691 -0.00006 34 1PX 0.09699 -0.01915 0.02882 0.02639 -0.00001 35 1PY 0.00032 0.00001 0.00026 0.00002 -0.01150 36 1PZ -0.24610 -0.00878 -0.18223 -0.00624 0.00000 37 13 S 1S 0.63392 -0.02788 -0.00742 -0.02246 -0.00003 38 1PX 0.15131 -0.12101 -0.30234 0.09635 0.00001 39 1PY -0.00028 -0.00001 -0.00042 -0.00006 -0.04862 40 1PZ 0.14316 0.00140 0.36664 0.07503 -0.00007 41 1D 0 0.04152 0.00560 0.07699 0.00422 0.00000 42 1D+1 -0.07307 0.01522 0.00926 -0.01608 0.00001 43 1D-1 -0.00015 0.00000 -0.00013 -0.00002 0.00367 44 1D+2 0.05205 -0.01263 -0.04376 0.00719 0.00000 45 1D-2 0.00007 -0.00001 0.00002 0.00001 0.00448 46 14 C 1S 0.06759 0.19945 -0.05058 -0.31633 -0.30287 47 1PX 0.00849 -0.08854 -0.00020 0.05470 0.09980 48 1PY -0.02729 -0.06525 0.01347 0.07968 -0.00178 49 1PZ 0.01848 0.02928 0.00667 -0.00861 -0.03426 50 15 H 1S 0.02311 0.06509 -0.01692 -0.10626 -0.14082 51 16 H 1S 0.03850 0.06968 -0.03640 -0.14304 -0.09390 52 17 C 1S 0.06766 0.19945 -0.05053 -0.31639 0.30280 53 1PX 0.00850 -0.08855 -0.00020 0.05474 -0.09977 54 1PY 0.02727 0.06518 -0.01348 -0.07965 -0.00187 55 1PZ 0.01855 0.02941 0.00666 -0.00877 0.03431 56 18 H 1S 0.02316 0.06510 -0.01690 -0.10629 0.14080 57 19 H 1S 0.03851 0.06966 -0.03637 -0.14303 0.09386 6 7 8 9 10 O O O O O Eigenvalues -- -0.91018 -0.85897 -0.78217 -0.73675 -0.73125 1 1 C 1S 0.28040 0.29490 0.10225 -0.24440 -0.03397 2 1PX 0.06405 -0.15310 -0.10908 0.06756 0.05682 3 1PY 0.18578 -0.11624 -0.20265 -0.15086 0.03123 4 1PZ -0.03178 0.07634 0.05047 -0.03390 -0.02283 5 2 C 1S 0.28213 -0.18682 -0.29076 0.12649 0.03972 6 1PX -0.16700 -0.14971 0.01808 0.26167 -0.01075 7 1PY -0.01306 0.01744 -0.19785 0.01183 -0.01229 8 1PZ 0.07690 0.07990 -0.01362 -0.13107 0.01550 9 3 C 1S -0.13112 -0.19815 0.20639 0.21143 -0.02948 10 1PX -0.15860 0.21368 0.04191 -0.13358 -0.03363 11 1PY -0.08665 0.07082 -0.31040 0.12597 -0.04756 12 1PZ 0.05855 -0.08249 -0.03386 0.06273 0.05931 13 4 C 1S 0.13111 -0.19816 0.20645 -0.21133 -0.02969 14 1PX 0.15861 0.21367 0.04175 0.13352 -0.03351 15 1PY -0.08655 -0.07063 0.31042 0.12613 0.04760 16 1PZ -0.05872 -0.08262 -0.03349 -0.06271 0.05933 17 5 C 1S -0.28212 -0.18682 -0.29076 -0.12662 0.03959 18 1PX 0.16699 -0.14970 0.01806 -0.26161 -0.01099 19 1PY -0.01292 -0.01760 0.19787 0.01165 0.01228 20 1PZ -0.07694 0.07989 -0.01348 0.13109 0.01564 21 6 C 1S -0.28040 0.29490 0.10216 0.24445 -0.03375 22 1PX -0.06415 -0.15316 -0.10918 -0.06754 0.05677 23 1PY 0.18571 0.11608 0.20260 -0.15081 -0.03131 24 1PZ 0.03194 0.07645 0.05065 0.03381 -0.02283 25 7 H 1S 0.13797 0.18817 0.05359 -0.19397 -0.04010 26 8 H 1S 0.11681 -0.07306 -0.24977 0.06679 0.00928 27 9 H 1S -0.11680 -0.07306 -0.24976 -0.06690 0.00921 28 10 H 1S -0.13797 0.18817 0.05353 0.19400 -0.03991 29 11 O 1S -0.00001 -0.12096 0.02816 0.00021 -0.49634 30 1PX 0.00000 -0.02793 0.00614 0.00012 -0.26850 31 1PY -0.02050 0.00002 0.00001 -0.04511 -0.00006 32 1PZ -0.00002 -0.02674 0.00337 -0.00008 0.09319 33 12 O 1S -0.00004 -0.06141 -0.00524 0.00020 -0.49783 34 1PX -0.00001 -0.01718 -0.00463 -0.00002 0.05781 35 1PY -0.01827 0.00001 0.00002 -0.03527 0.00038 36 1PZ -0.00002 -0.02298 -0.00207 0.00008 -0.28195 37 13 S 1S -0.00002 0.09481 -0.00697 -0.00025 0.50443 38 1PX 0.00000 -0.08009 -0.00410 0.00004 -0.06770 39 1PY -0.07004 0.00006 0.00003 -0.09170 0.00008 40 1PZ -0.00008 -0.07207 0.00408 -0.00006 -0.05752 41 1D 0 0.00000 0.00159 -0.00217 0.00001 -0.00670 42 1D+1 0.00001 0.01225 -0.00061 0.00000 0.00940 43 1D-1 0.00592 0.00001 0.00000 0.00686 0.00003 44 1D+2 0.00000 -0.01095 0.00658 0.00000 -0.00920 45 1D-2 0.00546 -0.00001 0.00000 0.00140 -0.00001 46 14 C 1S -0.35971 0.28070 -0.16834 -0.24331 -0.08850 47 1PX 0.03072 0.10649 -0.06143 -0.20070 0.06988 48 1PY -0.00311 0.01010 -0.17418 -0.06889 -0.05508 49 1PZ -0.00224 -0.04928 0.01164 0.08745 0.04787 50 15 H 1S -0.16437 0.13487 -0.18089 -0.15848 -0.06280 51 16 H 1S -0.14825 0.19270 -0.08300 -0.20661 -0.02099 52 17 C 1S 0.35973 0.28067 -0.16839 0.24336 -0.08830 53 1PX -0.03070 0.10651 -0.06157 0.20066 0.07004 54 1PY -0.00314 -0.01001 0.17415 -0.06875 0.05494 55 1PZ 0.00227 -0.04928 0.01186 -0.08762 0.04786 56 18 H 1S 0.16439 0.13488 -0.18092 0.15852 -0.06261 57 19 H 1S 0.14826 0.19267 -0.08306 0.20664 -0.02085 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61990 -0.60122 -0.55498 -0.55256 1 1 C 1S -0.03376 -0.02863 0.19132 -0.01640 0.00975 2 1PX 0.29623 0.09754 -0.13518 -0.17951 0.05670 3 1PY -0.14629 0.28811 0.08709 0.01941 -0.00561 4 1PZ -0.15061 -0.05440 0.06549 -0.03381 -0.02077 5 2 C 1S -0.01673 0.07902 -0.18145 0.00930 0.01516 6 1PX -0.04759 -0.24747 -0.02736 0.03366 0.01251 7 1PY -0.28507 0.10192 -0.21372 0.04433 -0.11455 8 1PZ 0.00983 0.10537 0.01298 -0.17768 0.01167 9 3 C 1S -0.09114 -0.03621 0.20621 0.06046 0.03509 10 1PX -0.15946 0.11667 0.15321 -0.21468 -0.01602 11 1PY -0.08602 -0.24185 0.08103 -0.06304 -0.00526 12 1PZ 0.04428 -0.09991 -0.06023 -0.19814 0.06058 13 4 C 1S -0.09116 -0.03616 -0.20619 0.06023 -0.03550 14 1PX -0.15954 0.11661 -0.15310 -0.21471 0.01757 15 1PY 0.08590 0.24200 0.08102 0.06320 -0.00578 16 1PZ 0.04441 -0.09964 0.06055 -0.19842 -0.05957 17 5 C 1S -0.01667 0.07895 0.18148 0.00935 -0.01523 18 1PX -0.04769 -0.24741 0.02747 0.03352 -0.01285 19 1PY 0.28498 -0.10207 -0.21377 -0.04480 -0.11420 20 1PZ 0.01008 0.10537 -0.01305 -0.17778 -0.01060 21 6 C 1S -0.03383 -0.02856 -0.19133 -0.01656 -0.00961 22 1PX 0.29617 0.09767 0.13508 -0.17960 -0.05533 23 1PY 0.14662 -0.28804 0.08707 -0.01946 -0.00548 24 1PZ -0.15052 -0.05462 -0.06536 -0.03381 0.02086 25 7 H 1S -0.25354 0.00761 0.21502 0.09166 -0.03420 26 8 H 1S -0.19062 0.09623 -0.24188 0.03758 -0.07562 27 9 H 1S -0.19055 0.09614 0.24195 0.03806 0.07532 28 10 H 1S -0.25361 0.00769 -0.21493 0.09162 0.03345 29 11 O 1S -0.00107 0.04709 0.00004 -0.25078 0.00089 30 1PX -0.01098 0.00064 0.00001 -0.22689 0.00100 31 1PY 0.00003 0.00012 -0.06710 0.00147 0.52588 32 1PZ -0.05007 -0.11845 -0.00011 0.28931 -0.00026 33 12 O 1S 0.07534 0.11335 0.00001 0.08064 -0.00032 34 1PX -0.02538 -0.09340 -0.00004 0.27991 -0.00078 35 1PY -0.00010 -0.00010 -0.05244 0.00142 0.52313 36 1PZ 0.05546 0.07523 -0.00007 0.23646 -0.00015 37 13 S 1S -0.02248 -0.01770 -0.00001 -0.06096 0.00023 38 1PX -0.01031 -0.08501 -0.00005 0.34085 -0.00100 39 1PY 0.00003 0.00014 -0.07820 0.00183 0.57670 40 1PZ -0.05242 -0.11612 -0.00012 0.06334 0.00064 41 1D 0 0.00615 0.00692 -0.00001 -0.01572 0.00015 42 1D+1 -0.00179 -0.00398 -0.00001 0.03660 -0.00007 43 1D-1 0.00000 -0.00001 0.00011 0.00013 0.03167 44 1D+2 -0.00765 -0.00208 -0.00001 0.01321 0.00003 45 1D-2 0.00000 0.00001 -0.00736 0.00005 0.03644 46 14 C 1S 0.08110 -0.04424 -0.01269 -0.00110 -0.04278 47 1PX 0.23822 0.12642 -0.26931 0.04886 0.05404 48 1PY 0.09853 -0.28283 -0.21997 0.03971 -0.10473 49 1PZ -0.12272 -0.14896 0.07450 -0.26563 0.08071 50 15 H 1S 0.09783 -0.20750 -0.16460 -0.00677 -0.07716 51 16 H 1S 0.18430 0.16307 -0.11135 0.14571 -0.00897 52 17 C 1S 0.08107 -0.04422 0.01264 -0.00077 0.04292 53 1PX 0.23827 0.12619 0.26944 0.04862 -0.05459 54 1PY -0.09835 0.28303 -0.21971 -0.03984 -0.10432 55 1PZ -0.12290 -0.14864 -0.07470 -0.26647 -0.07925 56 18 H 1S 0.09785 -0.20746 0.16455 -0.00647 0.07714 57 19 H 1S 0.18431 0.16300 0.11133 0.14603 0.00805 16 17 18 19 20 O O O O O Eigenvalues -- -0.54161 -0.53717 -0.53271 -0.52196 -0.51226 1 1 C 1S 0.02487 -0.03358 0.03440 0.05290 0.02401 2 1PX 0.15380 -0.24600 0.18146 -0.08174 -0.02153 3 1PY 0.04246 0.02357 -0.07912 0.01503 -0.33745 4 1PZ -0.12602 0.12683 -0.04845 0.05516 -0.11566 5 2 C 1S -0.02044 -0.05662 -0.01018 -0.06313 0.04854 6 1PX -0.20071 0.02373 -0.08482 0.07438 0.08919 7 1PY -0.04787 0.44868 -0.03069 -0.09139 0.09210 8 1PZ 0.03066 0.00982 0.08721 0.00098 -0.17893 9 3 C 1S -0.01007 -0.04520 -0.03339 -0.02222 -0.05426 10 1PX 0.14150 0.18380 0.21304 -0.08029 -0.03431 11 1PY 0.03889 0.01175 0.16599 0.02747 0.26652 12 1PZ -0.19160 -0.05685 -0.03103 0.10904 -0.14911 13 4 C 1S -0.00998 0.04522 -0.03336 0.02221 -0.05432 14 1PX 0.14127 -0.18405 0.21291 0.08019 -0.03420 15 1PY -0.03853 0.01182 -0.16585 0.02768 -0.26632 16 1PZ -0.19169 0.05731 -0.03128 -0.10871 -0.14941 17 5 C 1S -0.02022 0.05665 -0.01011 0.06315 0.04859 18 1PX -0.20084 -0.02367 -0.08488 -0.07412 0.08911 19 1PY 0.04828 0.44862 0.03098 -0.09145 -0.09189 20 1PZ 0.03071 -0.00945 0.08719 -0.00093 -0.17898 21 6 C 1S 0.02482 0.03353 0.03442 -0.05293 0.02396 22 1PX 0.15433 0.24569 0.18166 0.08165 -0.02157 23 1PY -0.04219 0.02381 0.07930 0.01509 0.33755 24 1PZ -0.12634 -0.12664 -0.04855 -0.05495 -0.11546 25 7 H 1S -0.09846 0.16711 -0.12976 0.09937 -0.12588 26 8 H 1S -0.04893 0.29421 -0.03127 -0.09092 0.09253 27 9 H 1S -0.04923 -0.29413 -0.03153 0.09094 0.09255 28 10 H 1S -0.09889 -0.16691 -0.12995 -0.09927 -0.12604 29 11 O 1S 0.08211 0.00012 -0.23873 0.00004 0.06662 30 1PX 0.32908 0.00004 -0.39136 -0.00018 0.04166 31 1PY -0.00059 0.10445 -0.00003 0.01914 0.00008 32 1PZ 0.29974 -0.00023 0.13798 -0.00038 -0.18734 33 12 O 1S -0.23875 0.00003 0.22809 0.00009 -0.03854 34 1PX 0.35512 -0.00032 -0.00671 -0.00042 -0.10516 35 1PY 0.00020 0.12180 -0.00060 0.05732 0.00013 36 1PZ -0.23620 0.00007 0.42060 0.00005 -0.15312 37 13 S 1S -0.07974 0.00009 -0.00583 0.00011 0.03613 38 1PX 0.13644 -0.00026 0.19336 -0.00025 -0.12180 39 1PY -0.00060 0.11491 0.00020 0.03299 -0.00005 40 1PZ 0.35730 -0.00003 -0.17331 -0.00022 -0.03180 41 1D 0 0.01782 0.00004 -0.05809 0.00003 0.03506 42 1D+1 0.07107 -0.00006 0.00336 -0.00010 -0.03551 43 1D-1 -0.00004 0.01123 0.00009 0.01413 -0.00007 44 1D+2 -0.01187 0.00001 0.03435 0.00002 -0.00833 45 1D-2 -0.00010 0.00572 -0.00002 0.00163 0.00004 46 14 C 1S 0.05301 -0.02354 0.01187 -0.03743 -0.03080 47 1PX -0.18546 -0.12676 -0.20309 -0.07030 -0.06641 48 1PY -0.01359 -0.05518 -0.09464 0.42004 -0.23900 49 1PZ -0.05381 0.10491 0.11678 0.28175 -0.17092 50 15 H 1S -0.00554 -0.03556 -0.06113 0.31143 -0.21913 51 16 H 1S -0.04765 -0.10683 -0.12574 -0.26482 0.10460 52 17 C 1S 0.05305 0.02348 0.01192 0.03738 -0.03078 53 1PX -0.18510 0.12717 -0.20294 0.07027 -0.06655 54 1PY 0.01416 -0.05514 0.09444 0.42040 0.23910 55 1PZ -0.05418 -0.10489 0.11676 -0.28115 -0.17059 56 18 H 1S -0.00599 0.03567 -0.06113 -0.31144 -0.21909 57 19 H 1S -0.04713 0.10693 -0.12558 0.26482 0.10454 21 22 23 24 25 O O O O O Eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43515 -0.43167 1 1 C 1S -0.00308 0.03521 0.01618 0.00065 0.00417 2 1PX 0.11478 -0.30836 -0.00337 -0.01388 0.01274 3 1PY -0.16584 -0.00014 -0.31143 -0.00099 -0.03741 4 1PZ 0.31086 0.11415 -0.12567 0.00540 -0.00481 5 2 C 1S 0.03688 -0.00582 -0.01248 0.00290 -0.00777 6 1PX 0.22153 0.27676 -0.10221 0.01603 -0.02189 7 1PY 0.09069 -0.03105 0.30160 -0.00347 0.04251 8 1PZ 0.23239 -0.20639 -0.03786 -0.01220 0.01330 9 3 C 1S -0.02596 0.06082 0.00372 0.00077 0.00922 10 1PX 0.06111 -0.29147 0.08230 -0.02094 0.02615 11 1PY -0.00764 0.03710 -0.33858 -0.00029 -0.05393 12 1PZ 0.22923 0.04424 -0.04653 0.00062 -0.01132 13 4 C 1S -0.02585 -0.06084 0.00372 -0.00076 0.00922 14 1PX 0.06087 0.29150 0.08225 0.02097 0.02613 15 1PY 0.00734 0.03731 0.33869 -0.00023 0.05395 16 1PZ 0.22923 -0.04403 -0.04597 -0.00062 -0.01130 17 5 C 1S 0.03688 0.00584 -0.01248 -0.00290 -0.00777 18 1PX 0.22189 -0.27649 -0.10194 -0.01605 -0.02189 19 1PY -0.09070 -0.03140 -0.30166 -0.00353 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0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659497 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412572 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824284 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412750 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834091 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824262 Mulliken charges: 1 1 C -0.125536 2 C -0.172140 3 C 0.051093 4 C 0.051286 5 C -0.172180 6 C -0.125493 7 H 0.150226 8 H 0.155479 9 H 0.155490 10 H 0.150225 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.412572 15 H 0.165894 16 H 0.175716 17 C -0.412750 18 H 0.165909 19 H 0.175738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024691 2 C -0.016661 3 C 0.051093 4 C 0.051286 5 C -0.016690 6 C 0.024732 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.070962 17 C -0.071103 APT charges: 1 1 C -0.125536 2 C -0.172140 3 C 0.051093 4 C 0.051286 5 C -0.172180 6 C -0.125493 7 H 0.150226 8 H 0.155479 9 H 0.155490 10 H 0.150225 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.412572 15 H 0.165894 16 H 0.175716 17 C -0.412750 18 H 0.165909 19 H 0.175738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024691 2 C -0.016661 3 C 0.051093 4 C 0.051286 5 C -0.016690 6 C 0.024732 11 O -0.672947 12 O -0.643942 13 S 1.340503 14 C -0.070962 17 C -0.071103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2199 Y= 0.0041 Z= -1.9515 Tot= 3.7652 N-N= 3.377281613113D+02 E-N=-6.035542225746D+02 KE=-3.434178007481D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179118 -0.911343 2 O -1.109512 -1.100974 3 O -1.091819 -0.871334 4 O -1.031698 -1.024901 5 O -0.997346 -1.002881 6 O -0.910177 -0.910277 7 O -0.858971 -0.859469 8 O -0.782168 -0.777052 9 O -0.736745 -0.735607 10 O -0.731246 -0.607876 11 O -0.640872 -0.624409 12 O -0.619899 -0.575857 13 O -0.601221 -0.606868 14 O -0.554978 -0.472079 15 O -0.552558 -0.403035 16 O -0.541607 -0.426885 17 O -0.537172 -0.520001 18 O -0.532714 -0.426730 19 O -0.521958 -0.533867 20 O -0.512256 -0.481255 21 O -0.481896 -0.442137 22 O -0.466793 -0.448293 23 O -0.443613 -0.438830 24 O -0.435152 -0.269268 25 O -0.431668 -0.268706 26 O -0.415222 -0.381802 27 O -0.398902 -0.404869 28 O -0.329447 -0.353310 29 O -0.329429 -0.290972 30 V -0.054819 -0.293470 31 V -0.015580 -0.176885 32 V 0.016257 -0.263519 33 V 0.027795 -0.230540 34 V 0.046745 -0.097482 35 V 0.082051 -0.238592 36 V 0.102066 -0.037315 37 V 0.130758 -0.214254 38 V 0.134061 -0.206955 39 V 0.148540 -0.229296 40 V 0.159653 -0.196002 41 V 0.169950 -0.217903 42 V 0.175809 -0.197571 43 V 0.183576 -0.207603 44 V 0.196614 -0.235333 45 V 0.197525 -0.222728 46 V 0.201909 -0.240604 47 V 0.204244 -0.244168 48 V 0.208170 -0.268412 49 V 0.213881 -0.230471 50 V 0.215106 -0.230309 51 V 0.215320 -0.232421 52 V 0.220596 -0.224884 53 V 0.289571 -0.077415 54 V 0.292965 -0.123745 55 V 0.301255 -0.085578 56 V 0.302145 -0.106770 57 V 0.337446 -0.036255 Total kinetic energy from orbitals=-3.434178007481D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.059 0.021 83.329 -27.265 -0.005 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019085 -0.000040157 0.000008744 2 6 0.000041434 -0.000006397 -0.000028023 3 6 -0.000125447 -0.000101062 0.000025764 4 6 -0.000168489 0.000109792 0.000051514 5 6 0.000048459 0.000007760 -0.000042739 6 6 -0.000023227 0.000039479 0.000010075 7 1 0.000000524 -0.000000318 0.000000545 8 1 0.000000597 -0.000000726 0.000000616 9 1 -0.000000543 0.000000287 0.000000821 10 1 0.000001550 0.000000468 0.000000808 11 8 0.000039595 0.000006617 0.000001510 12 8 -0.000000561 0.000009717 0.000033099 13 16 0.000018168 -0.000015869 -0.000003071 14 6 0.000092104 0.000015773 0.000009534 15 1 -0.000012609 0.000013961 -0.000014390 16 1 -0.000000490 0.000016013 -0.000032857 17 6 0.000157159 -0.000008943 0.000039978 18 1 -0.000033310 -0.000045659 -0.000029819 19 1 -0.000015832 -0.000000736 -0.000032109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168489 RMS 0.000047129 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896591 0.722282 0.426255 2 6 0 -1.844024 1.412888 -0.079745 3 6 0 -0.701536 0.727701 -0.663284 4 6 0 -0.701243 -0.726650 -0.664225 5 6 0 -1.843286 -1.412956 -0.081074 6 6 0 -2.896170 -0.723365 0.425643 7 1 0 -3.762649 1.231255 0.848049 8 1 0 -1.826870 2.502508 -0.079320 9 1 0 -1.825527 -2.502567 -0.081587 10 1 0 -3.761894 -1.233190 0.847105 11 8 0 3.079693 0.000346 -0.198618 12 8 0 1.378505 -0.001833 1.716088 13 16 0 1.758470 0.000005 0.341592 14 6 0 0.454092 1.405454 -0.997213 15 1 0 0.572458 2.455892 -0.756317 16 1 0 1.126258 1.096759 -1.793244 17 6 0 0.454478 -1.403605 -0.999315 18 1 0 0.573558 -2.454130 -0.759328 19 1 0 1.126456 -1.093899 -1.795118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356787 0.000000 3 C 2.450590 1.454399 0.000000 4 C 2.847473 2.495033 1.454352 0.000000 5 C 2.434353 2.825844 2.494990 1.454422 0.000000 6 C 1.445647 2.434338 2.847415 2.450617 1.356784 7 H 1.089505 2.138905 3.450813 3.936061 3.396922 8 H 2.137548 1.089756 2.181131 3.469383 3.915499 9 H 3.435801 3.915499 3.469345 2.181138 1.089756 10 H 2.179388 3.396911 3.936008 3.450838 2.138899 11 O 6.052077 5.123709 3.878486 3.878246 5.123179 12 O 4.523765 3.951094 3.243486 3.242931 3.949809 13 S 4.711522 3.892522 2.755167 2.754974 3.892011 14 C 3.704060 2.474498 1.380700 2.447764 3.749759 15 H 4.054403 2.717534 2.149037 3.429194 4.610831 16 H 4.609742 3.443630 2.180331 2.817669 4.248339 17 C 4.216789 3.749847 2.447806 1.380668 2.474464 18 H 4.851508 4.610896 3.429160 2.149034 2.717574 19 H 4.941449 4.248557 2.817948 2.180430 3.443706 6 7 8 9 10 6 C 0.000000 7 H 2.179393 0.000000 8 H 3.435789 2.494662 0.000000 9 H 2.137550 4.307910 5.005076 0.000000 10 H 1.089509 2.464445 4.307902 2.494655 0.000000 11 O 6.051809 7.030527 5.509030 5.508126 7.030111 12 O 4.523129 5.357748 4.446306 4.444223 5.356778 13 S 4.711263 5.679369 4.392534 4.391694 5.678972 14 C 4.216710 4.606110 2.692368 4.616022 5.304572 15 H 4.851400 4.781933 2.493447 5.549046 5.913281 16 H 4.941278 5.558411 3.692510 4.959631 6.024460 17 C 3.704061 5.304659 4.616131 2.692278 4.606093 18 H 4.054468 5.913410 5.549120 2.493449 4.781993 19 H 4.609836 6.024618 4.959863 3.692524 5.558480 11 12 13 14 15 11 O 0.000000 12 O 2.561279 0.000000 13 S 1.427396 1.426050 0.000000 14 C 3.083158 3.193274 2.338608 0.000000 15 H 3.553444 3.578116 2.939968 1.084188 0.000000 16 H 2.749702 3.685911 2.481952 1.086630 1.796985 17 C 3.082848 3.192524 2.338493 2.809060 3.868939 18 H 3.552402 3.576225 2.939186 3.868753 4.910023 19 H 2.749785 3.685743 2.482256 2.708411 3.739925 16 17 18 19 16 H 0.000000 17 C 2.708031 0.000000 18 H 3.739421 1.084147 0.000000 19 H 2.190659 1.086634 1.796882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206865 0.7032022 0.6562886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0191339017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.082091 0.000028 -0.037844 Rot= 1.000000 0.000000 -0.000001 0.000000 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) = 0.369200135418E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=8.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250533 -0.000568289 0.000005741 2 6 0.000565407 -0.000145905 -0.000521865 3 6 -0.001175546 -0.001076025 0.000664072 4 6 -0.001219372 0.001082923 0.000690829 5 6 0.000571426 0.000147832 -0.000537400 6 6 -0.000255216 0.000567605 0.000007514 7 1 0.000015534 0.000004350 -0.000003894 8 1 0.000018927 -0.000017400 -0.000014852 9 1 0.000017640 0.000016971 -0.000014789 10 1 0.000016533 -0.000004158 -0.000003632 11 8 -0.000626400 0.000007704 0.000510493 12 8 0.000316711 0.000013231 -0.001207368 13 16 -0.005014517 -0.000015297 -0.005408600 14 6 0.003651221 -0.001994152 0.002788205 15 1 0.000208857 -0.000189263 0.000280349 16 1 -0.000364527 0.000228731 -0.000161129 17 6 0.003715531 0.001997589 0.002821722 18 1 0.000187885 0.000157039 0.000264993 19 1 -0.000379562 -0.000213486 -0.000160389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408600 RMS 0.001428457 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 = 0.000004956 at pt 44 Maximum DWI gradient std dev = 0.055802160 at pt 21 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897236 0.720627 0.426102 2 6 0 -1.842550 1.412106 -0.081483 3 6 0 -0.704615 0.724296 -0.661029 4 6 0 -0.704345 -0.723251 -0.661925 5 6 0 -1.841837 -1.412178 -0.082847 6 6 0 -2.896828 -0.721714 0.425487 7 1 0 -3.761977 1.231714 0.847924 8 1 0 -1.825875 2.501557 -0.080247 9 1 0 -1.824576 -2.501622 -0.082563 10 1 0 -3.761227 -1.233648 0.846985 11 8 0 3.077797 0.000372 -0.196966 12 8 0 1.379576 -0.001786 1.712393 13 16 0 1.750581 -0.000031 0.333075 14 6 0 0.467240 1.396581 -0.985058 15 1 0 0.584029 2.446404 -0.739981 16 1 0 1.115210 1.102439 -1.806699 17 6 0 0.467676 -1.394726 -0.987066 18 1 0 0.584854 -2.444836 -0.743405 19 1 0 1.115325 -1.099321 -1.808510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359466 0.000000 3 C 2.447336 1.450467 0.000000 4 C 2.842069 2.488408 1.447547 0.000000 5 C 2.433465 2.824284 2.488390 1.450462 0.000000 6 C 1.442341 2.433456 2.842051 2.447335 1.359467 7 H 1.089459 2.140219 3.447009 3.930731 3.397563 8 H 2.139139 1.089579 2.180181 3.463462 3.913768 9 H 3.433981 3.913769 3.463449 2.180179 1.089581 10 H 2.177800 3.397556 3.930716 3.447005 2.140215 11 O 6.050454 5.120170 3.878925 3.878713 5.119679 12 O 4.524107 3.949580 3.241015 3.240466 3.948366 13 S 4.704275 3.882858 2.746066 2.745858 3.882347 14 C 3.710523 2.480286 1.389319 2.443505 3.746324 15 H 4.056755 2.718764 2.152323 3.422384 4.604921 16 H 4.607700 3.438112 2.183419 2.820360 4.247245 17 C 4.218341 3.746403 2.443527 1.389327 2.480276 18 H 4.849005 4.605044 3.422413 2.152330 2.718740 19 H 4.940278 4.247224 2.820367 2.183411 3.438109 6 7 8 9 10 6 C 0.000000 7 H 2.177801 0.000000 8 H 3.433975 2.494492 0.000000 9 H 2.139138 4.307798 5.003179 0.000000 10 H 1.089460 2.465362 4.307796 2.494481 0.000000 11 O 6.050206 7.027837 5.505955 5.505118 7.027438 12 O 4.523500 5.357648 4.444682 4.442706 5.356703 13 S 4.704017 5.671910 4.384041 4.383203 5.671503 14 C 4.218265 4.612296 2.701487 4.611172 5.306074 15 H 4.848881 4.783793 2.499186 5.542250 5.911217 16 H 4.940307 5.554339 3.686211 4.960266 6.023204 17 C 3.710544 5.306161 4.611261 2.701438 4.612300 18 H 4.056792 5.911369 5.542400 2.499058 4.783799 19 H 4.607678 6.023158 4.960229 3.686239 5.554318 11 12 13 14 15 11 O 0.000000 12 O 2.555310 0.000000 13 S 1.429141 1.428345 0.000000 14 C 3.063576 3.172386 2.309754 0.000000 15 H 3.535083 3.555372 2.915019 1.084357 0.000000 16 H 2.767226 3.697731 2.489531 1.086958 1.796185 17 C 3.063215 3.171580 2.309501 2.791308 3.850827 18 H 3.534460 3.554015 2.914585 3.850807 4.891241 19 H 2.767254 3.697454 2.489653 2.706957 3.741148 16 17 18 19 16 H 0.000000 17 C 2.706831 0.000000 18 H 3.740993 1.084357 0.000000 19 H 2.201761 1.086960 1.796179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359518 0.7048758 0.6576828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2902236894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000041 0.000000 0.000029 Rot= 1.000000 -0.000002 -0.000020 0.000000 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) = 0.261477169221E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.89D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.46D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495593 -0.001144533 -0.000033346 2 6 0.001065778 -0.000389248 -0.001133174 3 6 -0.002144314 -0.001999929 0.001461760 4 6 -0.002147592 0.001997489 0.001467542 5 6 0.001060182 0.000389452 -0.001139063 6 6 -0.000498993 0.001143974 -0.000034082 7 1 0.000036332 0.000017838 -0.000003394 8 1 0.000046215 -0.000043247 -0.000039279 9 1 0.000045386 0.000043194 -0.000040367 10 1 0.000036027 -0.000017710 -0.000003667 11 8 -0.001562633 0.000007199 0.001203039 12 8 0.000769859 0.000015964 -0.002888441 13 16 -0.011993371 -0.000015014 -0.012883043 14 6 0.008074584 -0.005015356 0.006746271 15 1 0.000540058 -0.000457740 0.000729896 16 1 -0.000724627 0.000397562 -0.000449764 17 6 0.008078376 0.005010678 0.006760248 18 1 0.000538877 0.000454882 0.000728590 19 1 -0.000724552 -0.000395453 -0.000449725 ------------------------------------------------------------------- Cartesian Forces: Max 0.012883043 RMS 0.003319713 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 = 0.000005779 at pt 68 Maximum DWI gradient std dev = 0.024666980 at pt 20 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.48853 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898005 0.718741 0.426000 2 6 0 -1.840907 1.411374 -0.083391 3 6 0 -0.708041 0.720928 -0.658534 4 6 0 -0.707774 -0.719889 -0.659421 5 6 0 -1.840202 -1.411444 -0.084763 6 6 0 -2.897603 -0.719829 0.425384 7 1 0 -3.761221 1.232182 0.847943 8 1 0 -1.824932 2.500646 -0.081022 9 1 0 -1.823647 -2.500711 -0.083357 10 1 0 -3.760477 -1.234114 0.846999 11 8 0 3.075777 0.000380 -0.195440 12 8 0 1.380548 -0.001768 1.708716 13 16 0 1.742830 -0.000038 0.324746 14 6 0 0.480787 1.387801 -0.973107 15 1 0 0.594902 2.437361 -0.724933 16 1 0 1.103084 1.109240 -1.819993 17 6 0 0.481228 -1.385955 -0.975093 18 1 0 0.595711 -2.435824 -0.728379 19 1 0 1.103197 -1.106088 -1.821795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362599 0.000000 3 C 2.443801 1.445991 0.000000 4 C 2.836355 2.481549 1.440817 0.000000 5 C 2.432595 2.822819 2.481535 1.445985 0.000000 6 C 1.438570 2.432587 2.836343 2.443799 1.362600 7 H 1.089403 2.141751 3.442784 3.925082 3.398384 8 H 2.140968 1.089392 2.179073 3.457518 3.912122 9 H 3.431991 3.912123 3.457508 2.179071 1.089393 10 H 2.175946 3.398379 3.925071 3.442779 2.141748 11 O 6.048827 5.116370 3.879552 3.879346 5.115891 12 O 4.524435 3.947961 3.238575 3.238033 3.946768 13 S 4.697259 3.873220 2.737407 2.737193 3.872709 14 C 3.717712 2.486446 1.398923 2.439965 3.743249 15 H 4.059397 2.719815 2.155971 3.416063 4.599223 16 H 4.604964 3.431349 2.186309 2.823445 4.245916 17 C 4.220430 3.743327 2.439985 1.398935 2.486438 18 H 4.846640 4.599353 3.416098 2.155982 2.719791 19 H 4.938847 4.245870 2.823428 2.186293 3.431343 6 7 8 9 10 6 C 0.000000 7 H 2.175946 0.000000 8 H 3.431986 2.494232 0.000000 9 H 2.140967 4.307668 5.001358 0.000000 10 H 1.089404 2.466296 4.307666 2.494222 0.000000 11 O 6.048585 7.024993 5.502851 5.502033 7.024601 12 O 4.523839 5.357364 4.443010 4.441070 5.356432 13 S 4.697003 5.664510 4.375727 4.374890 5.664104 14 C 4.220355 4.618990 2.711195 4.606798 5.308064 15 H 4.846511 4.785625 2.504840 5.535843 5.909317 16 H 4.938897 5.549276 3.678764 4.961190 6.021493 17 C 3.717735 5.308152 4.606887 2.711147 4.618997 18 H 4.059439 5.909476 5.536002 2.504706 4.785634 19 H 4.604933 6.021426 4.961125 3.678798 5.549250 11 12 13 14 15 11 O 0.000000 12 O 2.549435 0.000000 13 S 1.430854 1.430602 0.000000 14 C 3.043628 3.151610 2.281068 0.000000 15 H 3.517667 3.534012 2.891450 1.084523 0.000000 16 H 2.785724 3.709867 2.497935 1.087228 1.794801 17 C 3.043266 3.150807 2.280787 2.773757 3.833178 18 H 3.517078 3.532708 2.891021 3.833171 4.873186 19 H 2.785745 3.709576 2.498023 2.706871 3.743996 16 17 18 19 16 H 0.000000 17 C 2.706762 0.000000 18 H 3.743865 1.084527 0.000000 19 H 2.215329 1.087233 1.794798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510787 0.7065023 0.6590430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5541615185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000009 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000025 0.000000 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) = 0.573459215218E-03 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.91D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.85D-09 Max=3.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853118 -0.001968755 -0.000061913 2 6 0.001734403 -0.000674595 -0.001977200 3 6 -0.003462632 -0.003046638 0.002552329 4 6 -0.003465300 0.003041097 0.002558386 5 6 0.001728377 0.000676274 -0.001982962 6 6 -0.000857050 0.001968184 -0.000062268 7 1 0.000066840 0.000036510 0.000007725 8 1 0.000077961 -0.000073646 -0.000057450 9 1 0.000077053 0.000073644 -0.000058691 10 1 0.000066454 -0.000036354 0.000007274 11 8 -0.002716098 0.000007784 0.001905503 12 8 0.001200890 0.000020088 -0.004832528 13 16 -0.019942589 -0.000012685 -0.021433906 14 6 0.013469351 -0.008593381 0.011403345 15 1 0.000864170 -0.000741096 0.001170647 16 1 -0.001161432 0.000668353 -0.000864724 17 6 0.013470479 0.008583074 0.011420624 18 1 0.000863305 0.000739052 0.001170138 19 1 -0.001161064 -0.000666912 -0.000864330 ------------------------------------------------------------------- Cartesian Forces: Max 0.021433906 RMS 0.005546916 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 = 0.000003292 at pt 70 Maximum DWI gradient std dev = 0.010895796 at pt 15 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.73285 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898877 0.716698 0.425922 2 6 0 -1.839164 1.410678 -0.085448 3 6 0 -0.711584 0.717822 -0.655841 4 6 0 -0.711320 -0.716788 -0.656722 5 6 0 -1.838464 -1.410747 -0.086824 6 6 0 -2.898478 -0.717786 0.425306 7 1 0 -3.760383 1.232681 0.848106 8 1 0 -1.824030 2.499772 -0.081664 9 1 0 -1.822755 -2.499837 -0.084013 10 1 0 -3.759644 -1.234611 0.847156 11 8 0 3.073652 0.000385 -0.194020 12 8 0 1.381429 -0.001754 1.704989 13 16 0 1.735182 -0.000042 0.316518 14 6 0 0.494546 1.378981 -0.961250 15 1 0 0.605233 2.428599 -0.710840 16 1 0 1.090258 1.116971 -1.832715 17 6 0 0.494988 -1.377148 -0.963220 18 1 0 0.606032 -2.427085 -0.714290 19 1 0 1.090374 -1.113801 -1.834513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366053 0.000000 3 C 2.440177 1.441123 0.000000 4 C 2.830620 2.474773 1.434611 0.000000 5 C 2.431750 2.821425 2.474761 1.441116 0.000000 6 C 1.434484 2.431743 2.830610 2.440174 1.366054 7 H 1.089343 2.143429 3.438330 3.919404 3.399350 8 H 2.142963 1.089205 2.177742 3.451822 3.910548 9 H 3.429893 3.910549 3.451813 2.177739 1.089207 10 H 2.173928 3.399345 3.919395 3.438323 2.143426 11 O 6.047192 5.112384 3.880207 3.880005 5.111914 12 O 4.524733 3.946245 3.236049 3.235514 3.945068 13 S 4.690436 3.863633 2.729006 2.728790 3.863123 14 C 3.725344 2.492837 1.408956 2.437027 3.740339 15 H 4.062220 2.720728 2.159582 3.410235 4.593651 16 H 4.601616 3.423554 2.188833 2.826892 4.244397 17 C 4.222822 3.740417 2.437046 1.408968 2.492828 18 H 4.844362 4.593784 3.410274 2.159593 2.720701 19 H 4.937046 4.244340 2.826864 2.188814 3.423548 6 7 8 9 10 6 C 0.000000 7 H 2.173928 0.000000 8 H 3.429888 2.493883 0.000000 9 H 2.142963 4.307544 4.999609 0.000000 10 H 1.089344 2.467292 4.307542 2.493874 0.000000 11 O 6.046955 7.022009 5.499713 5.498910 7.021623 12 O 4.524146 5.356894 4.441253 4.439340 5.355973 13 S 4.690181 5.657157 4.367563 4.366728 5.656752 14 C 4.222746 4.625969 2.721330 4.602680 5.310304 15 H 4.844230 4.787394 2.510428 5.529695 5.907505 16 H 4.937105 5.543366 3.670340 4.962349 6.019401 17 C 3.725368 5.310394 4.602769 2.721280 4.625977 18 H 4.062262 5.907668 5.529858 2.510288 4.787403 19 H 4.601581 6.019324 4.962271 3.670377 5.543339 11 12 13 14 15 11 O 0.000000 12 O 2.543592 0.000000 13 S 1.432533 1.432828 0.000000 14 C 3.023401 3.130786 2.252460 0.000000 15 H 3.500916 3.513592 2.868893 1.084737 0.000000 16 H 2.804627 3.721784 2.506561 1.087646 1.792825 17 C 3.023040 3.129988 2.252162 2.756130 3.815699 18 H 3.500348 3.512319 2.868464 3.815699 4.855686 19 H 2.804642 3.721483 2.506626 2.707686 3.747880 16 17 18 19 16 H 0.000000 17 C 2.707582 0.000000 18 H 3.747757 1.084742 0.000000 19 H 2.230773 1.087652 1.792819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662081 0.7081038 0.6603759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8158349076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000017 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 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) = -0.251676368293E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.94D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001259976 -0.002843830 -0.000104201 2 6 0.002413262 -0.000909664 -0.002898450 3 6 -0.004678480 -0.003734645 0.003785840 4 6 -0.004681216 0.003726774 0.003792906 5 6 0.002406619 0.000912585 -0.002904192 6 6 -0.001264562 0.002843206 -0.000103933 7 1 0.000101321 0.000058758 0.000025617 8 1 0.000104619 -0.000099185 -0.000068361 9 1 0.000103582 0.000099210 -0.000069743 10 1 0.000100879 -0.000058581 0.000025027 11 8 -0.004039154 0.000008538 0.002508736 12 8 0.001522199 0.000024474 -0.006968071 13 16 -0.027820616 -0.000010064 -0.030020575 14 6 0.018923829 -0.012262827 0.016112739 15 1 0.001180205 -0.001017808 0.001583847 16 1 -0.001607837 0.000980511 -0.001207792 17 6 0.018923609 0.012246297 0.016134504 18 1 0.001179015 0.001015134 0.001583536 19 1 -0.001607297 -0.000978883 -0.001207433 ------------------------------------------------------------------- Cartesian Forces: Max 0.030020575 RMS 0.007785508 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 = 0.000003030 at pt 13 Maximum DWI gradient std dev = 0.007464089 at pt 12 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.97718 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899811 0.714600 0.425831 2 6 0 -1.837410 1.410037 -0.087599 3 6 0 -0.714967 0.715191 -0.652986 4 6 0 -0.714704 -0.714163 -0.653863 5 6 0 -1.836714 -1.410103 -0.088979 6 6 0 -2.899415 -0.715688 0.425215 7 1 0 -3.759484 1.233224 0.848372 8 1 0 -1.823190 2.498960 -0.082209 9 1 0 -1.821923 -2.499024 -0.084568 10 1 0 -3.758748 -1.235152 0.847417 11 8 0 3.071374 0.000389 -0.192694 12 8 0 1.382213 -0.001741 1.701100 13 16 0 1.727573 -0.000044 0.308287 14 6 0 0.508339 1.370023 -0.949353 15 1 0 0.615427 2.419901 -0.697166 16 1 0 1.077213 1.125286 -1.844246 17 6 0 0.508780 -1.368202 -0.951308 18 1 0 0.616215 -2.418409 -0.700618 19 1 0 1.077333 -1.122101 -1.846040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369649 0.000000 3 C 2.436676 1.436089 0.000000 4 C 2.825207 2.468471 1.429354 0.000000 5 C 2.430960 2.820140 2.468460 1.436082 0.000000 6 C 1.430288 2.430954 2.825198 2.436672 1.369650 7 H 1.089289 2.145151 3.433879 3.914040 3.400419 8 H 2.145031 1.089029 2.176184 3.446692 3.909092 9 H 3.427788 3.909093 3.446684 2.176180 1.089031 10 H 2.171875 3.400415 3.914033 3.433872 2.145148 11 O 6.045470 5.108259 3.880617 3.880418 5.107795 12 O 4.524951 3.944430 3.233245 3.232716 3.943267 13 S 4.683718 3.854109 2.720590 2.720370 3.853599 14 C 3.733121 2.499352 1.418843 2.434539 3.737461 15 H 4.065227 2.721729 2.162854 3.404920 4.588226 16 H 4.597677 3.414956 2.190705 2.830469 4.242656 17 C 4.225289 3.737540 2.434559 1.418856 2.499341 18 H 4.842217 4.588362 3.404962 2.162865 2.721699 19 H 4.934829 4.242589 2.830434 2.190684 3.414949 6 7 8 9 10 6 C 0.000000 7 H 2.171875 0.000000 8 H 3.427783 2.493452 0.000000 9 H 2.145031 4.307458 4.997985 0.000000 10 H 1.089290 2.468376 4.307457 2.493444 0.000000 11 O 6.045237 7.018854 5.496527 5.495736 7.018473 12 O 4.524371 5.356242 4.439403 4.437513 5.355330 13 S 4.683464 5.649817 4.359521 4.358688 5.649413 14 C 4.225211 4.633017 2.731751 4.598641 5.312566 15 H 4.842083 4.789231 2.516202 5.523747 5.905807 16 H 4.934897 5.536740 3.661160 4.963576 6.016913 17 C 3.733146 5.312659 4.598734 2.731697 4.633024 18 H 4.065269 5.905975 5.523916 2.516055 4.789239 19 H 4.597640 6.016828 4.963488 3.661200 5.536712 11 12 13 14 15 11 O 0.000000 12 O 2.537661 0.000000 13 S 1.434149 1.434993 0.000000 14 C 3.002928 3.109710 2.223797 0.000000 15 H 3.484279 3.493421 2.846742 1.085039 0.000000 16 H 2.823065 3.732653 2.514505 1.088278 1.790270 17 C 3.002570 3.108917 2.223486 2.738226 3.798116 18 H 3.483731 3.492176 2.846313 3.798121 4.838312 19 H 2.823073 3.732340 2.514548 2.708964 3.752206 16 17 18 19 16 H 0.000000 17 C 2.708863 0.000000 18 H 3.752091 1.085045 0.000000 19 H 2.247388 1.088285 1.790261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814950 0.7097205 0.6616966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0818536579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 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) = -0.658010867721E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=6.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.75D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.32D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001622461 -0.003539026 -0.000191540 2 6 0.002925739 -0.001032783 -0.003712649 3 6 -0.005353132 -0.003813248 0.004965128 4 6 -0.005355654 0.003803383 0.004972600 5 6 0.002918516 0.001036690 -0.003718296 6 6 -0.001627645 0.003538380 -0.000190758 7 1 0.000132853 0.000081567 0.000044129 8 1 0.000119236 -0.000112824 -0.000073804 9 1 0.000118072 0.000112853 -0.000075320 10 1 0.000132358 -0.000081368 0.000043408 11 8 -0.005415296 0.000009299 0.002930027 12 8 0.001669343 0.000028662 -0.009145465 13 16 -0.034640555 -0.000007136 -0.037652008 14 6 0.023481347 -0.015572635 0.020304178 15 1 0.001475371 -0.001265359 0.001951744 16 1 -0.001956008 0.001258431 -0.001366400 17 6 0.023479319 0.015549778 0.020329590 18 1 0.001473805 0.001262004 0.001951503 19 1 -0.001955210 -0.001256666 -0.001366066 ------------------------------------------------------------------- Cartesian Forces: Max 0.037652008 RMS 0.009730816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005134 at pt 27 Maximum DWI gradient std dev = 0.005901777 at pt 24 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.22152 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900769 0.712536 0.425693 2 6 0 -1.835717 1.409469 -0.089794 3 6 0 -0.717985 0.713119 -0.649995 4 6 0 -0.717723 -0.712097 -0.650867 5 6 0 -1.835025 -1.409533 -0.091177 6 6 0 -2.900376 -0.713625 0.425077 7 1 0 -3.758548 1.233815 0.848702 8 1 0 -1.822432 2.498235 -0.082692 9 1 0 -1.821173 -2.498300 -0.085062 10 1 0 -3.757815 -1.235742 0.847742 11 8 0 3.068909 0.000393 -0.191452 12 8 0 1.382891 -0.001729 1.696963 13 16 0 1.719958 -0.000045 0.299978 14 6 0 0.522027 1.360875 -0.937325 15 1 0 0.625779 2.411119 -0.683506 16 1 0 1.064399 1.133882 -1.854126 17 6 0 0.522466 -1.359068 -0.939266 18 1 0 0.626556 -2.409651 -0.686960 19 1 0 1.064523 -1.130684 -1.855918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373237 0.000000 3 C 2.433445 1.431102 0.000000 4 C 2.820328 2.462875 1.425217 0.000000 5 C 2.430256 2.819002 2.462865 1.431094 0.000000 6 C 1.426161 2.430251 2.820321 2.433440 1.373237 7 H 1.089244 2.146837 3.429612 3.909206 3.401559 8 H 2.147088 1.088871 2.174460 3.442301 3.907797 9 H 3.425764 3.907798 3.442293 2.174455 1.088872 10 H 2.169894 3.401555 3.909200 3.429605 2.146834 11 O 6.043598 5.104036 3.880567 3.880372 5.103578 12 O 4.525047 3.942514 3.230000 3.229475 3.941363 13 S 4.677040 3.844669 2.711940 2.711718 3.844160 14 C 3.740815 2.505918 1.428207 2.432335 3.734544 15 H 4.068421 2.723006 2.165647 3.400080 4.582989 16 H 4.593219 3.405802 2.191772 2.833978 4.240708 17 C 4.227670 3.734625 2.432356 1.428221 2.505906 18 H 4.840255 4.583129 3.400125 2.165659 2.722971 19 H 4.932216 4.240632 2.833937 2.191749 3.405796 6 7 8 9 10 6 C 0.000000 7 H 2.169894 0.000000 8 H 3.425761 2.492949 0.000000 9 H 2.147087 4.307437 4.996535 0.000000 10 H 1.089245 2.469557 4.307435 2.492941 0.000000 11 O 6.043368 7.015512 5.493292 5.492512 7.015135 12 O 4.524474 5.355418 4.437464 4.435595 5.354514 13 S 4.676787 5.642476 4.351594 4.350764 5.642074 14 C 4.227592 4.639974 2.742348 4.594580 5.314690 15 H 4.840119 4.791245 2.522361 5.517980 5.904254 16 H 4.932290 5.529564 3.651470 4.964762 6.014063 17 C 3.740839 5.314786 4.594677 2.742290 4.639980 18 H 4.068462 5.904425 5.518155 2.522205 4.791251 19 H 4.593180 6.013970 4.964665 3.651513 5.529535 11 12 13 14 15 11 O 0.000000 12 O 2.531556 0.000000 13 S 1.435678 1.437075 0.000000 14 C 2.982255 3.088244 2.195009 0.000000 15 H 3.467362 3.472994 2.824567 1.085450 0.000000 16 H 2.840307 3.741829 2.521055 1.089136 1.787197 17 C 2.981901 3.087459 2.194689 2.719944 3.780265 18 H 3.466833 3.471775 2.824142 3.780275 4.820772 19 H 2.840307 3.741505 2.521077 2.710348 3.756517 16 17 18 19 16 H 0.000000 17 C 2.710252 0.000000 18 H 3.756409 1.085457 0.000000 19 H 2.264567 1.089145 1.787186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970582 0.7113821 0.6630164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3570667794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 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) = -0.114294485240E-01 A.U. after 17 cycles NFock= 16 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=9.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.90D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.08D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001882585 -0.003936963 -0.000338447 2 6 0.003191355 -0.001026427 -0.004312210 3 6 -0.005343215 -0.003361463 0.005975620 4 6 -0.005345361 0.003350101 0.005982768 5 6 0.003183673 0.001030964 -0.004317725 6 6 -0.001888253 0.003936379 -0.000337404 7 1 0.000156708 0.000102100 0.000058105 8 1 0.000119976 -0.000112914 -0.000077067 9 1 0.000118702 0.000112924 -0.000078691 10 1 0.000156168 -0.000101874 0.000057266 11 8 -0.006735779 0.000009997 0.003145861 12 8 0.001630489 0.000032402 -0.011233876 13 16 -0.039919167 -0.000003966 -0.043819246 14 6 0.026693163 -0.018253826 0.023685077 15 1 0.001737602 -0.001470816 0.002266718 16 1 -0.002149589 0.001458662 -0.001318165 17 6 0.026688914 0.018224814 0.023712797 18 1 0.001735691 0.001466818 0.002266518 19 1 -0.002148492 -0.001456912 -0.001317896 ------------------------------------------------------------------- Cartesian Forces: Max 0.043819246 RMS 0.011237564 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 = 0.000005483 at pt 28 Maximum DWI gradient std dev = 0.004684887 at pt 24 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.46585 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901727 0.710569 0.425485 2 6 0 -1.834129 1.408991 -0.091994 3 6 0 -0.720524 0.711590 -0.646873 4 6 0 -0.720263 -0.710574 -0.647742 5 6 0 -1.833440 -1.409053 -0.093380 6 6 0 -2.901336 -0.711659 0.424870 7 1 0 -3.757596 1.234450 0.849058 8 1 0 -1.821780 2.497617 -0.083146 9 1 0 -1.820529 -2.497682 -0.085525 10 1 0 -3.756867 -1.236376 0.848093 11 8 0 3.066240 0.000397 -0.190298 12 8 0 1.383453 -0.001716 1.692524 13 16 0 1.712322 -0.000045 0.291553 14 6 0 0.535513 1.351544 -0.925124 15 1 0 0.636453 2.402187 -0.669607 16 1 0 1.052184 1.142534 -1.862081 17 6 0 0.535950 -1.349752 -0.927050 18 1 0 0.637217 -2.400743 -0.673062 19 1 0 1.052315 -1.139325 -1.863870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376715 0.000000 3 C 2.430555 1.426315 0.000000 4 C 2.816069 2.458070 1.422165 0.000000 5 C 2.429662 2.818045 2.458062 1.426307 0.000000 6 C 1.422228 2.429658 2.816063 2.430550 1.376715 7 H 1.089210 2.148435 3.425639 3.904987 3.402745 8 H 2.149076 1.088732 2.172658 3.438692 3.906701 9 H 3.423886 3.906702 3.438684 2.172653 1.088733 10 H 2.168054 3.402742 3.904981 3.425631 2.148432 11 O 6.041536 5.099746 3.879927 3.879735 5.099295 12 O 4.524987 3.940487 3.226190 3.225670 3.939347 13 S 4.670370 3.835336 2.702926 2.702702 3.834828 14 C 3.748281 2.512490 1.436869 2.430277 3.731573 15 H 4.071794 2.724673 2.167952 3.395650 4.577986 16 H 4.588350 3.396322 2.192016 2.837287 4.238599 17 C 4.229881 3.731656 2.430300 1.436883 2.512475 18 H 4.838512 4.578129 3.395698 2.167963 2.724634 19 H 4.929270 4.238516 2.837240 2.191992 3.396318 6 7 8 9 10 6 C 0.000000 7 H 2.168053 0.000000 8 H 3.423882 2.492385 0.000000 9 H 2.149076 4.307491 4.995299 0.000000 10 H 1.089210 2.470826 4.307490 2.492377 0.000000 11 O 6.041309 7.011982 5.490021 5.489252 7.011608 12 O 4.524421 5.354431 4.435447 4.433599 5.353535 13 S 4.670119 5.635139 4.343800 4.342972 5.634738 14 C 4.229801 4.646743 2.753042 4.590468 5.316592 15 H 4.838374 4.793498 2.529022 5.512406 5.902864 16 H 4.929350 5.522020 3.641501 4.965863 6.010925 17 C 3.748304 5.316691 4.590568 2.752980 4.646748 18 H 4.071833 5.903039 5.512586 2.528856 4.793500 19 H 4.588310 6.010827 4.965758 3.641548 5.521992 11 12 13 14 15 11 O 0.000000 12 O 2.525231 0.000000 13 S 1.437107 1.439053 0.000000 14 C 2.961443 3.066332 2.166097 0.000000 15 H 3.449956 3.452017 2.802149 1.085969 0.000000 16 H 2.855828 3.748901 2.525749 1.090194 1.783690 17 C 2.961094 3.065555 2.165769 2.701297 3.762104 18 H 3.449447 3.450825 2.801729 3.762119 4.802931 19 H 2.855819 3.748565 2.525751 2.711597 3.760520 16 17 18 19 16 H 0.000000 17 C 2.711507 0.000000 18 H 3.760422 1.085977 0.000000 19 H 2.281860 1.090204 1.783677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129656 0.7131061 0.6643409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6442448360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 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) = -0.168459943001E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.19D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.99D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002028024 -0.004040892 -0.000541852 2 6 0.003228951 -0.000907804 -0.004678082 3 6 -0.004759400 -0.002620651 0.006796585 4 6 -0.004761179 0.002608217 0.006802894 5 6 0.003220930 0.000912569 -0.004683489 6 6 -0.002033989 0.004040510 -0.000540821 7 1 0.000171414 0.000118342 0.000064595 8 1 0.000108949 -0.000101664 -0.000081116 9 1 0.000107586 0.000101667 -0.000082818 10 1 0.000170809 -0.000118097 0.000063667 11 8 -0.007923856 0.000010584 0.003165536 12 8 0.001423839 0.000035565 -0.013143024 13 16 -0.043597306 -0.000000528 -0.048420081 14 6 0.028567052 -0.020204856 0.026203595 15 1 0.001957080 -0.001627419 0.002527583 16 1 -0.002184710 0.001573719 -0.001106452 17 6 0.028560341 0.020170062 0.026232198 18 1 0.001954868 0.001622846 0.002527367 19 1 -0.002183356 -0.001572171 -0.001106285 ------------------------------------------------------------------- Cartesian Forces: Max 0.048420081 RMS 0.012294935 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 = 0.000004981 at pt 29 Maximum DWI gradient std dev = 0.003783482 at pt 47 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.71018 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902666 0.708738 0.425186 2 6 0 -1.832666 1.408618 -0.094174 3 6 0 -0.722533 0.710536 -0.643615 4 6 0 -0.722273 -0.709526 -0.644481 5 6 0 -1.831982 -1.408677 -0.095562 6 6 0 -2.902278 -0.709827 0.424571 7 1 0 -3.756650 1.235119 0.849404 8 1 0 -1.821248 2.497119 -0.083602 9 1 0 -1.820004 -2.497184 -0.085990 10 1 0 -3.755924 -1.237043 0.848434 11 8 0 3.063361 0.000401 -0.189240 12 8 0 1.383885 -0.001704 1.687748 13 16 0 1.704664 -0.000045 0.283000 14 6 0 0.548735 1.342070 -0.912731 15 1 0 0.647514 2.393093 -0.655313 16 1 0 1.040858 1.151093 -1.867989 17 6 0 0.549168 -1.340296 -0.914645 18 1 0 0.648266 -2.391676 -0.658770 19 1 0 1.040997 -1.147877 -1.869777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380023 0.000000 3 C 2.428027 1.421830 0.000000 4 C 2.812432 2.454046 1.420062 0.000000 5 C 2.429195 2.817295 2.454038 1.421822 0.000000 6 C 1.418565 2.429192 2.812426 2.428023 1.380023 7 H 1.089187 2.149920 3.422011 3.901382 3.403963 8 H 2.150962 1.088613 2.170868 3.435827 3.905829 9 H 3.422191 3.905830 3.435819 2.170863 1.088614 10 H 2.166392 3.403961 3.901376 3.422004 2.149916 11 O 6.039266 5.095409 3.878626 3.878436 5.094964 12 O 4.524744 3.938332 3.221729 3.221212 3.937204 13 S 4.663698 3.826134 2.693479 2.693252 3.825627 14 C 3.755436 2.519035 1.444777 2.428264 3.728564 15 H 4.075329 2.726786 2.169830 3.391560 4.573257 16 H 4.583199 3.386722 2.191513 2.840336 4.236406 17 C 4.231884 3.728650 2.428290 1.444791 2.519017 18 H 4.837007 4.573404 3.391613 2.169841 2.726741 19 H 4.926088 4.236316 2.840283 2.191489 3.386719 6 7 8 9 10 6 C 0.000000 7 H 2.166391 0.000000 8 H 3.422188 2.491772 0.000000 9 H 2.150961 4.307626 4.994303 0.000000 10 H 1.089187 2.472162 4.307625 2.491764 0.000000 11 O 6.039043 7.008271 5.486727 5.485968 7.007902 12 O 4.524185 5.353284 4.433359 4.431532 5.352397 13 S 4.663448 5.627823 4.336160 4.335336 5.627424 14 C 4.231802 4.653268 2.763768 4.586316 5.318234 15 H 4.836867 4.796013 2.536230 5.507048 5.901645 16 H 4.926173 5.514288 3.631457 4.966888 6.007601 17 C 3.755459 5.318336 4.586421 2.763700 4.653271 18 H 4.075366 5.901823 5.507234 2.536054 4.796012 19 H 4.583158 6.007498 4.966776 3.631509 5.514261 11 12 13 14 15 11 O 0.000000 12 O 2.518676 0.000000 13 S 1.438425 1.440910 0.000000 14 C 2.940555 3.043961 2.137105 0.000000 15 H 3.431984 3.430340 2.779408 1.086586 0.000000 16 H 2.869288 3.753649 2.528342 1.091410 1.779850 17 C 2.940212 3.043194 2.136772 2.682367 3.743677 18 H 3.431497 3.429176 2.778993 3.743696 4.784770 19 H 2.869269 3.753302 2.528323 2.712580 3.764069 16 17 18 19 16 H 0.000000 17 C 2.712498 0.000000 18 H 3.763981 1.086596 0.000000 19 H 2.298971 1.091420 1.779835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292485 0.7149015 0.6656717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9447026249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000024 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000016 0.000000 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) = -0.226273177082E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.56D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.12D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002070518 -0.003912278 -0.000790752 2 6 0.003101626 -0.000709460 -0.004838702 3 6 -0.003802521 -0.001815599 0.007453554 4 6 -0.003804091 0.001802420 0.007458765 5 6 0.003093346 0.000714153 -0.004844036 6 6 -0.002076674 0.003912200 -0.000789937 7 1 0.000177116 0.000129308 0.000062518 8 1 0.000089917 -0.000082661 -0.000087974 9 1 0.000088486 0.000082643 -0.000089719 10 1 0.000176462 -0.000129034 0.000061520 11 8 -0.008931123 0.000011093 0.003006688 12 8 0.001075782 0.000038153 -0.014814118 13 16 -0.045803929 0.000003017 -0.051535121 14 6 0.029308173 -0.021415028 0.027917980 15 1 0.002126622 -0.001732900 0.002735776 16 1 -0.002086653 0.001616449 -0.000794008 17 6 0.029298923 0.021374927 0.027946066 18 1 0.002124169 0.001727813 0.002735526 19 1 -0.002085112 -0.001615217 -0.000794025 ------------------------------------------------------------------- Cartesian Forces: Max 0.051535121 RMS 0.012948008 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 = 0.000004349 at pt 67 Maximum DWI gradient std dev = 0.003163640 at pt 47 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.95451 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903573 0.707062 0.424779 2 6 0 -1.831334 1.408355 -0.096315 3 6 0 -0.723999 0.709870 -0.640204 4 6 0 -0.723740 -0.708866 -0.641068 5 6 0 -1.830653 -1.408412 -0.097706 6 6 0 -2.903189 -0.708151 0.424164 7 1 0 -3.755725 1.235809 0.849706 8 1 0 -1.820843 2.496747 -0.084089 9 1 0 -1.819606 -2.496812 -0.086487 10 1 0 -3.755003 -1.237732 0.848730 11 8 0 3.060275 0.000405 -0.188295 12 8 0 1.384168 -0.001691 1.682618 13 16 0 1.696997 -0.000044 0.274318 14 6 0 0.561651 1.332518 -0.900146 15 1 0 0.658970 2.383862 -0.640521 16 1 0 1.030632 1.159481 -1.871847 17 6 0 0.562079 -1.330762 -0.902048 18 1 0 0.659709 -2.382473 -0.643980 19 1 0 1.030778 -1.156258 -1.873635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383130 0.000000 3 C 2.425848 1.417705 0.000000 4 C 2.809369 2.450743 1.418736 0.000000 5 C 2.428864 2.816767 2.450736 1.417697 0.000000 6 C 1.415214 2.428862 2.809365 2.425843 1.383129 7 H 1.089173 2.151281 3.418743 3.898346 3.405202 8 H 2.152725 1.088512 2.169161 3.433630 3.905196 9 H 3.420700 3.905197 3.433623 2.169155 1.088514 10 H 2.164923 3.405200 3.898341 3.418735 2.151277 11 O 6.036780 5.091033 3.876634 3.876446 5.090594 12 O 4.524292 3.936024 3.216549 3.216036 3.934907 13 S 4.657025 3.817077 2.683570 2.683342 3.816571 14 C 3.762233 2.525524 1.451949 2.426231 3.725550 15 H 4.079000 2.729357 2.171372 3.387751 4.568831 16 H 4.577897 3.377173 2.190393 2.843124 4.234218 17 C 4.233668 3.725640 2.426260 1.451963 2.525503 18 H 4.835747 4.568983 3.387808 2.171382 2.729306 19 H 4.922783 4.234122 2.843067 2.190369 3.377173 6 7 8 9 10 6 C 0.000000 7 H 2.164922 0.000000 8 H 3.420697 2.491126 0.000000 9 H 2.152724 4.307839 4.993560 0.000000 10 H 1.089174 2.473542 4.307838 2.491118 0.000000 11 O 6.036560 7.004393 5.483420 5.482672 7.004028 12 O 4.523740 5.351976 4.431201 4.429394 5.351097 13 S 4.656777 5.620550 4.328697 4.327878 5.620153 14 C 4.233585 4.659514 2.774465 4.582160 5.319610 15 H 4.835605 4.798785 2.543979 5.501934 5.900591 16 H 4.922871 5.506531 3.621500 4.967881 6.004204 17 C 3.762255 5.319714 4.582270 2.774390 4.659514 18 H 4.079034 5.900773 5.502127 2.543792 4.798780 19 H 4.577857 6.004097 4.967762 3.621557 5.506506 11 12 13 14 15 11 O 0.000000 12 O 2.511902 0.000000 13 S 1.439631 1.442627 0.000000 14 C 2.919654 3.021145 2.108103 0.000000 15 H 3.413450 3.407895 2.756346 1.087291 0.000000 16 H 2.880496 3.755998 2.528748 1.092743 1.775783 17 C 2.919320 3.020390 2.107767 2.663281 3.725080 18 H 3.412986 3.406761 2.755940 3.725103 4.766337 19 H 2.880468 3.755641 2.528711 2.713257 3.767129 16 17 18 19 16 H 0.000000 17 C 2.713183 0.000000 18 H 3.767052 1.087302 0.000000 19 H 2.315739 1.092755 1.775767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459142 0.7167729 0.6670085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2588379063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000053 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000009 0.000000 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) = -0.286008700052E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.52D-05 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.46D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.62D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002029071 -0.003623419 -0.001072795 2 6 0.002875439 -0.000465802 -0.004835722 3 6 -0.002659075 -0.001087901 0.007980921 4 6 -0.002660651 0.001074153 0.007984956 5 6 0.002866940 0.000470186 -0.004841027 6 6 -0.002035326 0.003623741 -0.001072335 7 1 0.000174974 0.000134660 0.000051668 8 1 0.000066697 -0.000059343 -0.000098775 9 1 0.000065215 0.000059306 -0.000100534 10 1 0.000174269 -0.000134354 0.000050628 11 8 -0.009728355 0.000011547 0.002686526 12 8 0.000612023 0.000040173 -0.016207369 13 16 -0.046708267 0.000006599 -0.053290405 14 6 0.029147702 -0.021912866 0.028912763 15 1 0.002241885 -0.001787624 0.002893843 16 1 -0.001890603 0.001606694 -0.000437315 17 6 0.029135940 0.021868021 0.028939036 18 1 0.002239246 0.001782093 0.002893525 19 1 -0.001888984 -0.001605865 -0.000437588 ------------------------------------------------------------------- Cartesian Forces: Max 0.053290405 RMS 0.013250107 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 = 0.000003757 at pt 67 Maximum DWI gradient std dev = 0.002664812 at pt 47 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.19883 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904441 0.705551 0.424246 2 6 0 -1.830125 1.408205 -0.098409 3 6 0 -0.724932 0.709506 -0.636614 4 6 0 -0.724674 -0.708508 -0.637477 5 6 0 -1.829448 -1.408261 -0.099803 6 6 0 -2.904059 -0.706640 0.423631 7 1 0 -3.754836 1.236508 0.849926 8 1 0 -1.820563 2.496503 -0.084641 9 1 0 -1.819334 -2.496568 -0.087048 10 1 0 -3.754117 -1.238429 0.848944 11 8 0 3.056987 0.000408 -0.187487 12 8 0 1.384281 -0.001677 1.677118 13 16 0 1.689336 -0.000043 0.265518 14 6 0 0.574235 1.322964 -0.887370 15 1 0 0.670792 2.374541 -0.625148 16 1 0 1.021642 1.167679 -1.873724 17 6 0 0.574657 -1.321229 -0.889260 18 1 0 0.671517 -2.373181 -0.628609 19 1 0 1.021796 -1.164452 -1.875514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386018 0.000000 3 C 2.423984 1.413964 0.000000 4 C 2.806814 2.448079 1.418014 0.000000 5 C 2.428670 2.816466 2.448072 1.413957 0.000000 6 C 1.412192 2.428668 2.806810 2.423979 1.386017 7 H 1.089169 2.152517 3.415823 3.895810 3.406450 8 H 2.154360 1.088427 2.167588 3.432011 3.904804 9 H 3.419422 3.904805 3.432004 2.167582 1.088429 10 H 2.163650 3.406449 3.895805 3.415815 2.152514 11 O 6.034075 5.086619 3.873945 3.873759 5.086185 12 O 4.523604 3.933532 3.210595 3.210086 3.932426 13 S 4.650360 3.808177 2.673199 2.672970 3.807673 14 C 3.768649 2.531930 1.458439 2.424147 3.722572 15 H 4.082774 2.732370 2.172676 3.384179 4.564732 16 H 4.572565 3.367813 2.188809 2.845699 4.232136 17 C 4.235240 3.722665 2.424180 1.458452 2.531904 18 H 4.834725 4.564888 3.384242 2.172686 2.732312 19 H 4.919466 4.232035 2.845637 2.188785 3.367816 6 7 8 9 10 6 C 0.000000 7 H 2.163648 0.000000 8 H 3.419420 2.490465 0.000000 9 H 2.154359 4.308125 4.993072 0.000000 10 H 1.089170 2.474938 4.308124 2.490458 0.000000 11 O 6.033858 7.000364 5.480106 5.479370 7.000003 12 O 4.523058 5.350502 4.428965 4.427179 5.349632 13 S 4.650113 5.613341 4.321429 4.320615 5.612947 14 C 4.235155 4.665460 2.785071 4.578047 5.320728 15 H 4.834581 4.801785 2.552229 5.497089 5.899689 16 H 4.919556 5.498885 3.611747 4.968909 6.000846 17 C 3.768669 5.320836 4.578163 2.784989 4.665458 18 H 4.082806 5.899874 5.497289 2.552029 4.801777 19 H 4.572526 6.000737 4.968785 3.611810 5.498863 11 12 13 14 15 11 O 0.000000 12 O 2.504936 0.000000 13 S 1.440723 1.444188 0.000000 14 C 2.898801 2.997907 2.079170 0.000000 15 H 3.394404 3.384658 2.733014 1.088070 0.000000 16 H 2.889385 3.755980 2.527003 1.094158 1.771596 17 C 2.898478 2.997167 2.078835 2.644194 3.706442 18 H 3.393963 3.383555 2.732618 3.706469 4.747723 19 H 2.889349 3.755614 2.526950 2.713665 3.769759 16 17 18 19 16 H 0.000000 17 C 2.713600 0.000000 18 H 3.769693 1.088083 0.000000 19 H 2.332131 1.094170 1.771580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629540 0.7187229 0.6683496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5864902737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000083 0.000000 0.000277 Rot= 1.000000 0.000000 -0.000002 0.000000 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) = -0.346214340927E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.54D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.37D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.64D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001922185 -0.003237112 -0.001376872 2 6 0.002602783 -0.000206439 -0.004707939 3 6 -0.001467987 -0.000501742 0.008406219 4 6 -0.001469789 0.000487501 0.008409077 5 6 0.002594058 0.000210351 -0.004713255 6 6 -0.001928489 0.003237905 -0.001376837 7 1 0.000166322 0.000134575 0.000032238 8 1 0.000042458 -0.000034548 -0.000113949 9 1 0.000040937 0.000034492 -0.000115695 10 1 0.000165572 -0.000134227 0.000031178 11 8 -0.010298150 0.000011975 0.002220611 12 8 0.000055804 0.000041655 -0.017293690 13 16 -0.046462704 0.000010096 -0.053805176 14 6 0.028279053 -0.021740484 0.029265234 15 1 0.002300986 -0.001793452 0.003004745 16 1 -0.001631677 0.001564358 -0.000079066 17 6 0.028264886 0.021691533 0.029288518 18 1 0.002298216 0.001787544 0.003004325 19 1 -0.001630096 -0.001563979 -0.000079667 ------------------------------------------------------------------- Cartesian Forces: Max 0.053805176 RMS 0.013246386 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 = 0.000003277 at pt 67 Maximum DWI gradient std dev = 0.002280149 at pt 47 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.44316 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905260 0.704206 0.423568 2 6 0 -1.829026 1.408168 -0.100451 3 6 0 -0.725351 0.709369 -0.632810 4 6 0 -0.725094 -0.708377 -0.633672 5 6 0 -1.828353 -1.408222 -0.101847 6 6 0 -2.904881 -0.705294 0.422953 7 1 0 -3.753994 1.237202 0.850024 8 1 0 -1.820403 2.496385 -0.085292 9 1 0 -1.819183 -2.496450 -0.087708 10 1 0 -3.753280 -1.239122 0.849037 11 8 0 3.053506 0.000412 -0.186845 12 8 0 1.384198 -0.001663 1.671240 13 16 0 1.681703 -0.000041 0.256613 14 6 0 0.586468 1.313498 -0.874404 15 1 0 0.682931 2.365187 -0.609111 16 1 0 1.013962 1.175728 -1.873735 17 6 0 0.586884 -1.311785 -0.876285 18 1 0 0.683641 -2.363859 -0.612575 19 1 0 1.014124 -1.172499 -1.875528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388682 0.000000 3 C 2.422388 1.410611 0.000000 4 C 2.804687 2.445967 1.417746 0.000000 5 C 2.428609 2.816390 2.445961 1.410603 0.000000 6 C 1.409501 2.428608 2.804685 2.422383 1.388681 7 H 1.089174 2.153633 3.413222 3.893696 3.407700 8 H 2.155866 1.088357 2.166181 3.430878 3.904650 9 H 3.418357 3.904651 3.430871 2.166174 1.088359 10 H 2.162564 3.407700 3.893692 3.413213 2.153629 11 O 6.031154 5.082161 3.870564 3.870382 5.081734 12 O 4.522653 3.930817 3.203812 3.203307 3.929724 13 S 4.643713 3.799443 2.662376 2.662145 3.798942 14 C 3.774670 2.538223 1.464312 2.422008 3.719672 15 H 4.086612 2.735791 2.173834 3.380818 4.560973 16 H 4.567301 3.358742 2.186915 2.848144 4.230265 17 C 4.236615 3.719769 2.422046 1.464325 2.538193 18 H 4.833924 4.561135 3.380887 2.173844 2.735726 19 H 4.916243 4.230159 2.848079 2.186892 3.358748 6 7 8 9 10 6 C 0.000000 7 H 2.162563 0.000000 8 H 3.418356 2.489805 0.000000 9 H 2.155865 4.308480 4.992836 0.000000 10 H 1.089174 2.476325 4.308479 2.489799 0.000000 11 O 6.030941 6.996199 5.476786 5.476061 6.995844 12 O 4.522114 5.348851 4.426637 4.424874 5.347990 13 S 4.643469 5.606221 4.314370 4.313562 5.605830 14 C 4.236528 4.671090 2.795523 4.574030 5.321609 15 H 4.833778 4.804970 2.560915 5.492536 5.898916 16 H 4.916335 5.491453 3.602262 4.970060 5.997632 17 C 3.774689 5.321720 4.574152 2.795433 4.671086 18 H 4.086642 5.899105 5.492744 2.560702 4.804957 19 H 4.567264 5.997521 4.969930 3.602329 5.491433 11 12 13 14 15 11 O 0.000000 12 O 2.497814 0.000000 13 S 1.441700 1.445574 0.000000 14 C 2.878056 2.974277 2.050396 0.000000 15 H 3.374921 3.360619 2.709488 1.088914 0.000000 16 H 2.895981 3.753688 2.523230 1.095625 1.767390 17 C 2.877745 2.973553 2.050063 2.625284 3.687917 18 H 3.374505 3.359547 2.709105 3.687946 4.729047 19 H 2.895937 3.753316 2.523162 2.713913 3.772098 16 17 18 19 16 H 0.000000 17 C 2.713858 0.000000 18 H 3.772043 1.088928 0.000000 19 H 2.348228 1.095638 1.767373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803476 0.7207534 0.6696923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9271614370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 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) = -0.405647208857E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.81D-09 Max=7.19D-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 6 -0.001766305 -0.002802333 -0.001693292 2 6 0.002320493 0.000045757 -0.004486644 3 6 -0.000322390 -0.000070201 0.008746701 4 6 -0.000324624 0.000055466 0.008748405 5 6 0.002311502 -0.000042445 -0.004491994 6 6 -0.001772629 0.002803655 -0.001693707 7 1 0.000152353 0.000129537 0.000004550 8 1 0.000019492 -0.000010354 -0.000133365 9 1 0.000017941 0.000010285 -0.000135074 10 1 0.000151561 -0.000129143 0.000003497 11 8 -0.010629941 0.000012394 0.001623431 12 8 -0.000571625 0.000042603 -0.018049834 13 16 -0.045189759 0.000013420 -0.053179640 14 6 0.026848001 -0.020942683 0.029036780 15 1 0.002303847 -0.001752991 0.003071401 16 1 -0.001340973 0.001506727 0.000251452 17 6 0.026831596 0.020890347 0.029056023 18 1 0.002300997 0.001746779 0.003070845 19 1 -0.001339539 -0.001506821 0.000250465 ------------------------------------------------------------------- Cartesian Forces: Max 0.053179640 RMS 0.012971668 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= -0.0000771899 Current lowest Hessian eigenvalue = 0.0004025251 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002919 at pt 67 Maximum DWI gradient std dev = 0.001991366 at pt 47 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.68749 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906026 0.703021 0.422722 2 6 0 -1.828020 1.408240 -0.102441 3 6 0 -0.725277 0.709396 -0.628746 4 6 0 -0.725021 -0.708411 -0.629607 5 6 0 -1.827351 -1.408293 -0.103838 6 6 0 -2.905650 -0.704109 0.422107 7 1 0 -3.753214 1.237880 0.849953 8 1 0 -1.820356 2.496388 -0.086080 9 1 0 -1.819144 -2.496454 -0.088506 10 1 0 -3.752504 -1.239797 0.848961 11 8 0 3.049840 0.000417 -0.186408 12 8 0 1.383887 -0.001649 1.664972 13 16 0 1.674122 -0.000039 0.247617 14 6 0 0.598335 1.304221 -0.861249 15 1 0 0.695328 2.355867 -0.592310 16 1 0 1.007616 1.183727 -1.872010 17 6 0 0.598743 -1.302533 -0.863123 18 1 0 0.696022 -2.354573 -0.595777 19 1 0 1.007785 -1.180499 -1.873809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391124 0.000000 3 C 2.421010 1.407630 0.000000 4 C 2.802913 2.444325 1.417807 0.000000 5 C 2.428673 2.816533 2.444320 1.407622 0.000000 6 C 1.407130 2.428673 2.802911 2.421004 1.391122 7 H 1.089187 2.154634 3.410901 3.891927 3.408943 8 H 2.157249 1.088298 2.164954 3.430148 3.904728 9 H 3.417500 3.904729 3.430142 2.164946 1.088300 10 H 2.161654 3.408944 3.891924 3.410892 2.154630 11 O 6.028020 5.077651 3.866500 3.866321 5.077231 12 O 4.521404 3.927834 3.196138 3.195637 3.926753 13 S 4.637102 3.790883 2.651118 2.650887 3.790385 14 C 3.780287 2.544369 1.469634 2.419838 3.716901 15 H 4.090469 2.739572 2.174928 3.377659 4.557566 16 H 4.562177 3.350017 2.184860 2.850575 4.228715 17 C 4.237812 3.717002 2.419880 1.469647 2.544334 18 H 4.833319 4.557733 3.377734 2.174938 2.739501 19 H 4.913209 4.228606 2.850507 2.184839 3.350027 6 7 8 9 10 6 C 0.000000 7 H 2.161652 0.000000 8 H 3.417499 2.489165 0.000000 9 H 2.157248 4.308896 4.992843 0.000000 10 H 1.089187 2.477677 4.308895 2.489159 0.000000 11 O 6.027811 6.991917 5.473458 5.472746 6.991566 12 O 4.520872 5.347008 4.424200 4.422459 5.346157 13 S 4.636860 5.599217 4.307537 4.306736 5.598829 14 C 4.237723 4.676387 2.805747 4.570171 5.322278 15 H 4.833170 4.808278 2.569957 5.488297 5.898243 16 H 4.913302 5.484297 3.593055 4.971437 5.994655 17 C 3.780304 5.322392 4.570299 2.805648 4.676379 18 H 4.090496 5.898437 5.488513 2.569730 4.808261 19 H 4.562143 5.994543 4.971303 3.593128 5.484281 11 12 13 14 15 11 O 0.000000 12 O 2.490584 0.000000 13 S 1.442559 1.446766 0.000000 14 C 2.857480 2.950284 2.021879 0.000000 15 H 3.355090 3.335763 2.685853 1.089814 0.000000 16 H 2.900372 3.749258 2.517608 1.097117 1.763255 17 C 2.857183 2.949578 2.021552 2.606754 3.669680 18 H 3.354701 3.334726 2.685484 3.669712 4.710441 19 H 2.900323 3.748881 2.517527 2.714178 3.774355 16 17 18 19 16 H 0.000000 17 C 2.714132 0.000000 18 H 3.774311 1.089829 0.000000 19 H 2.364227 1.097130 1.763239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980645 0.7228666 0.6710328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801166456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 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) = -0.463217244462E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.59D-07 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.99D-09 Max=7.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001575997 -0.002355278 -0.002013436 2 6 0.002052202 0.000274470 -0.004195275 3 6 0.000719216 0.000220926 0.009010069 4 6 0.000716384 -0.000236200 0.009010645 5 6 0.002042879 -0.000271841 -0.004200690 6 6 -0.001582333 0.002357168 -0.002014290 7 1 0.000134010 0.000120193 -0.000031075 8 1 -0.000000764 0.000011832 -0.000156445 9 1 -0.000002341 -0.000011911 -0.000158101 10 1 0.000133176 -0.000119743 -0.000032099 11 8 -0.010716902 0.000012813 0.000909211 12 8 -0.001249958 0.000043038 -0.018455473 13 16 -0.042985613 0.000016439 -0.051497757 14 6 0.024960995 -0.019564010 0.028274376 15 1 0.002251534 -0.001669300 0.003096271 16 1 -0.001044458 0.001447706 0.000535633 17 6 0.024942585 0.019509108 0.028288672 18 1 0.002248653 0.001662860 0.003095546 19 1 -0.001043271 -0.001448271 0.000534217 ------------------------------------------------------------------- Cartesian Forces: Max 0.051497757 RMS 0.012452899 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001784438 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.93182 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906734 0.701989 0.421679 2 6 0 -1.827087 1.408418 -0.104379 3 6 0 -0.724727 0.709538 -0.624364 4 6 0 -0.724472 -0.708561 -0.625225 5 6 0 -1.826422 -1.408470 -0.105779 6 6 0 -2.906361 -0.703076 0.421063 7 1 0 -3.752510 1.238529 0.849652 8 1 0 -1.820412 2.496510 -0.087050 9 1 0 -1.819209 -2.496576 -0.089485 10 1 0 -3.751804 -1.240443 0.848654 11 8 0 3.045997 0.000421 -0.186225 12 8 0 1.383309 -0.001633 1.658298 13 16 0 1.666624 -0.000035 0.238548 14 6 0 0.609817 1.295253 -0.847902 15 1 0 0.707912 2.346659 -0.574613 16 1 0 1.002581 1.191833 -1.868679 17 6 0 0.610215 -1.293592 -0.849770 18 1 0 0.708590 -2.345403 -0.578085 19 1 0 1.002756 -1.188610 -1.870487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.419797 1.404996 0.000000 4 C 2.801415 2.443080 1.418100 0.000000 5 C 2.428852 2.816889 2.443076 1.404988 0.000000 6 C 1.405065 2.428854 2.801414 2.419791 1.393346 7 H 1.089207 2.155525 3.408815 3.890428 3.410171 8 H 2.158520 1.088250 2.163908 3.429752 3.905030 9 H 3.416843 3.905031 3.429746 2.163900 1.088252 10 H 2.160901 3.410172 3.890425 3.408806 2.155521 11 O 6.024679 5.073076 3.861758 3.861582 5.072664 12 O 4.519821 3.924527 3.187495 3.186999 3.923459 13 S 4.630548 3.782506 2.639445 2.639214 3.782013 14 C 3.785489 2.550320 1.474462 2.417681 3.714314 15 H 4.094290 2.743654 2.176027 3.374709 4.554520 16 H 4.557239 3.341659 2.182779 2.853137 4.227606 17 C 4.238851 3.714419 2.417728 1.474474 2.550279 18 H 4.832876 4.554693 3.374790 2.176038 2.743575 19 H 4.910448 4.227494 2.853066 2.182760 3.341673 6 7 8 9 10 6 C 0.000000 7 H 2.160899 0.000000 8 H 3.416843 2.488560 0.000000 9 H 2.158519 4.309366 4.993087 0.000000 10 H 1.089207 2.478972 4.309366 2.488554 0.000000 11 O 6.024473 6.987535 5.470121 5.469423 6.987190 12 O 4.519296 5.344955 4.421627 4.419910 5.344115 13 S 4.630310 5.592360 4.300950 4.300157 5.591977 14 C 4.238761 4.681324 2.815657 4.566544 5.322762 15 H 4.832724 4.811637 2.579263 5.484398 5.897632 16 H 4.910542 5.477444 3.584085 4.973167 5.991998 17 C 3.785504 5.322879 4.566679 2.815548 4.681312 18 H 4.094314 5.897831 5.484622 2.579021 4.811615 19 H 4.557208 5.991887 4.973030 3.584164 5.477431 11 12 13 14 15 11 O 0.000000 12 O 2.483304 0.000000 13 S 1.443296 1.447743 0.000000 14 C 2.837143 2.925960 1.993737 0.000000 15 H 3.335014 3.310065 2.662205 1.090763 0.000000 16 H 2.902700 3.742844 2.510361 1.098611 1.759278 17 C 2.836864 2.925275 1.993420 2.588845 3.651942 18 H 3.334654 3.309065 2.661854 3.651976 4.692063 19 H 2.902649 3.742467 2.510271 2.714711 3.776817 16 17 18 19 16 H 0.000000 17 C 2.714676 0.000000 18 H 3.776785 1.090778 0.000000 19 H 2.380444 1.098623 1.759263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160621 0.7250662 0.6723662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6443844694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000170 0.000000 0.000421 Rot= 1.000000 0.000000 0.000022 0.000000 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) = -0.517950520999E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.81D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001364714 -0.001921924 -0.002329303 2 6 0.001811678 0.000469002 -0.003850695 3 6 0.001621647 0.000397289 0.009196127 4 6 0.001618100 -0.000413160 0.009195573 5 6 0.001801939 -0.000467124 -0.003856197 6 6 -0.001371085 0.001924414 -0.002330548 7 1 0.000111814 0.000107336 -0.000074232 8 1 -0.000017567 0.000030921 -0.000182218 9 1 -0.000019171 -0.000031007 -0.000183805 10 1 0.000110942 -0.000106822 -0.000075204 11 8 -0.010553996 0.000013237 0.000092688 12 8 -0.001958563 0.000042957 -0.018491347 13 16 -0.039929476 0.000018998 -0.048835467 14 6 0.022697649 -0.017650719 0.027015639 15 1 0.002145721 -0.001545781 0.003081036 16 1 -0.000763100 0.001397747 0.000762716 17 6 0.022677553 0.017594198 0.027024274 18 1 0.002142860 0.001539198 0.003080118 19 1 -0.000762231 -0.001398759 0.000760845 ------------------------------------------------------------------- Cartesian Forces: Max 0.048835467 RMS 0.011712796 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651479 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.17614 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907383 0.701098 0.420399 2 6 0 -1.826202 1.408701 -0.106268 3 6 0 -0.723708 0.709761 -0.619589 4 6 0 -0.723455 -0.708792 -0.620451 5 6 0 -1.825543 -1.408752 -0.107671 6 6 0 -2.907012 -0.702184 0.419783 7 1 0 -3.751901 1.239137 0.849041 8 1 0 -1.820563 2.496747 -0.088254 9 1 0 -1.819370 -2.496813 -0.090698 10 1 0 -3.751201 -1.241048 0.848037 11 8 0 3.041987 0.000427 -0.186362 12 8 0 1.382412 -0.001617 1.651199 13 16 0 1.659248 -0.000032 0.229424 14 6 0 0.620882 1.286744 -0.834357 15 1 0 0.720601 2.337657 -0.555846 16 1 0 0.998800 1.200278 -1.863861 17 6 0 0.621270 -1.285113 -0.836222 18 1 0 0.721261 -2.336442 -0.559324 19 1 0 0.998978 -1.197061 -1.865681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395360 0.000000 3 C 2.418695 1.402679 0.000000 4 C 2.800125 2.442173 1.418553 0.000000 5 C 2.429136 2.817452 2.442170 1.402670 0.000000 6 C 1.403282 2.429138 2.800125 2.418688 1.395358 7 H 1.089234 2.156312 3.406914 3.889128 3.411373 8 H 2.159689 1.088210 2.163036 3.429629 3.905550 9 H 3.416377 3.905551 3.429624 2.163027 1.088212 10 H 2.160286 3.411376 3.889125 3.406904 2.156308 11 O 6.021138 5.068423 3.856333 3.856161 5.068020 12 O 4.517855 3.920827 3.177779 3.177289 3.919774 13 S 4.624086 3.774332 2.627377 2.627148 3.773844 14 C 3.790256 2.556014 1.478836 2.415608 3.711976 15 H 4.098005 2.747961 2.177186 3.371992 4.551845 16 H 4.552503 3.333648 2.180792 2.856008 4.227073 17 C 4.239755 3.712086 2.415661 1.478847 2.555967 18 H 4.832553 4.552024 3.372079 2.177197 2.747874 19 H 4.908037 4.226958 2.855935 2.180776 3.333667 6 7 8 9 10 6 C 0.000000 7 H 2.160283 0.000000 8 H 3.416377 2.488005 0.000000 9 H 2.159688 4.309885 4.993561 0.000000 10 H 1.089234 2.480185 4.309885 2.487999 0.000000 11 O 6.020936 6.983078 5.466775 5.466092 6.982739 12 O 4.517338 5.342667 4.418887 4.417196 5.341839 13 S 4.623850 5.585696 4.294637 4.293855 5.585317 14 C 4.239663 4.685864 2.825142 4.563241 5.323090 15 H 4.832398 4.814949 2.588719 5.480869 5.897036 16 H 4.908132 5.470878 3.575251 4.975407 5.989739 17 C 3.790268 5.323211 4.563383 2.825022 4.685848 18 H 4.098027 5.897240 5.481103 2.588463 4.814922 19 H 4.552474 5.989627 4.975267 3.575334 5.470869 11 12 13 14 15 11 O 0.000000 12 O 2.476051 0.000000 13 S 1.443899 1.448477 0.000000 14 C 2.817137 2.901343 1.966120 0.000000 15 H 3.314815 3.283481 2.638654 1.091755 0.000000 16 H 2.903147 3.734616 2.501755 1.100081 1.755542 17 C 2.816878 2.900684 1.965817 2.571858 3.634961 18 H 3.314487 3.282521 2.638324 3.634996 4.674100 19 H 2.903098 3.734242 2.501660 2.715857 3.779867 16 17 18 19 16 H 0.000000 17 C 2.715831 0.000000 18 H 3.779845 1.091771 0.000000 19 H 2.397340 1.100092 1.755529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342799 0.7273569 0.6736851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0186457826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 0.000031 0.000000 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) = -0.568975558065E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.60D-04 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.09D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001145694 -0.001520283 -0.002632848 2 6 0.001605208 0.000622611 -0.003464577 3 6 0.002364227 0.000486842 0.009297916 4 6 0.002359891 -0.000503369 0.009296225 5 6 0.001594965 -0.000621520 -0.003470194 6 6 -0.001152128 0.001523374 -0.002634409 7 1 0.000086034 0.000091773 -0.000124552 8 1 -0.000030692 0.000046326 -0.000209322 9 1 -0.000032328 -0.000046420 -0.000210829 10 1 0.000085131 -0.000091177 -0.000125458 11 8 -0.010137165 0.000013661 -0.000809847 12 8 -0.002674838 0.000042357 -0.018138606 13 16 -0.036095685 0.000020900 -0.045271686 14 6 0.020123242 -0.015256547 0.025295653 15 1 0.001988504 -0.001386407 0.003026362 16 1 -0.000513399 0.001363902 0.000927556 17 6 0.020101909 0.015199510 0.025298159 18 1 0.001985715 0.001379775 0.003025238 19 1 -0.000512895 -0.001365309 0.000925220 ------------------------------------------------------------------- Cartesian Forces: Max 0.045271686 RMS 0.010773959 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001593096 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.42046 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907970 0.700338 0.418830 2 6 0 -1.825340 1.409084 -0.108109 3 6 0 -0.722216 0.710039 -0.614326 4 6 0 -0.721966 -0.709080 -0.615189 5 6 0 -1.824687 -1.409135 -0.109516 6 6 0 -2.907604 -0.701422 0.418213 7 1 0 -3.751419 1.239692 0.848009 8 1 0 -1.820805 2.497096 -0.089756 9 1 0 -1.819624 -2.497164 -0.092209 10 1 0 -3.750726 -1.241598 0.846999 11 8 0 3.037824 0.000433 -0.186911 12 8 0 1.381127 -0.001599 1.643655 13 16 0 1.652054 -0.000027 0.220267 14 6 0 0.631480 1.278890 -0.820606 15 1 0 0.733281 2.328981 -0.535780 16 1 0 0.996178 1.209378 -1.857653 17 6 0 0.631856 -1.277291 -0.822472 18 1 0 0.733923 -2.327810 -0.539267 19 1 0 0.996358 -1.206171 -1.859490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397166 0.000000 3 C 2.417649 1.400644 0.000000 4 C 2.798976 2.441554 1.419119 0.000000 5 C 2.429512 2.818220 2.441551 1.400635 0.000000 6 C 1.401760 2.429515 2.798978 2.417642 1.397163 7 H 1.089267 2.156997 3.405147 3.887961 3.412540 8 H 2.160770 1.088176 2.162324 3.429736 3.906283 9 H 3.416091 3.906285 3.429731 2.162315 1.088178 10 H 2.159788 3.412544 3.887959 3.405136 2.156992 11 O 6.017413 5.063682 3.850211 3.850045 5.063288 12 O 4.515447 3.916649 3.166852 3.166370 3.915611 13 S 4.617766 3.766391 2.614937 2.614711 3.765909 14 C 3.794552 2.561360 1.482780 2.413718 3.709971 15 H 4.101520 2.752391 2.178443 3.369549 4.549551 16 H 4.547952 3.325921 2.179009 2.859408 4.227277 17 C 4.240544 3.710086 2.413776 1.482789 2.561307 18 H 4.832289 4.549737 3.369644 2.178454 2.752296 19 H 4.906048 4.227160 2.859335 2.178996 3.325944 6 7 8 9 10 6 C 0.000000 7 H 2.159785 0.000000 8 H 3.416092 2.487517 0.000000 9 H 2.160769 4.310445 4.994261 0.000000 10 H 1.089267 2.481290 4.310445 2.487511 0.000000 11 O 6.017215 6.978585 5.463428 5.462760 6.978253 12 O 4.514938 5.340120 4.415944 4.414281 5.339304 13 S 4.617533 5.579291 4.288647 4.287876 5.578917 14 C 4.240450 4.689948 2.834055 4.560379 5.323297 15 H 4.832131 4.818087 2.598184 5.477751 5.896391 16 H 4.906142 5.464541 3.566381 4.978351 5.987948 17 C 3.794561 5.323420 4.560528 2.833924 4.689928 18 H 4.101539 5.896600 5.477994 2.597911 4.818056 19 H 4.547925 5.987837 4.978209 3.566469 5.464535 11 12 13 14 15 11 O 0.000000 12 O 2.468931 0.000000 13 S 1.444352 1.448943 0.000000 14 C 2.797591 2.876491 1.939231 0.000000 15 H 3.294657 3.255955 2.615345 1.092785 0.000000 16 H 2.901938 3.724756 2.492105 1.101501 1.752134 17 C 2.797355 2.875861 1.938946 2.556182 3.619071 18 H 3.294362 3.255038 2.615039 3.619106 4.656792 19 H 2.901895 3.724388 2.492010 2.718078 3.784008 16 17 18 19 16 H 0.000000 17 C 2.718060 0.000000 18 H 3.783995 1.092800 0.000000 19 H 2.415550 1.101512 1.752123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2526261 0.7297441 0.6749784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4009372461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000214 -0.000001 0.000509 Rot= 1.000000 0.000000 0.000040 0.000000 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) = -0.615531789576E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.36D-04 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.30D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000932875 -0.001162250 -0.002915510 2 6 0.001433315 0.000731289 -0.003044809 3 6 0.002934427 0.000515218 0.009302325 4 6 0.002929296 -0.000532432 0.009299475 5 6 0.001422477 -0.000731004 -0.003050563 6 6 -0.000939410 0.001165938 -0.002917297 7 1 0.000056662 0.000074318 -0.000181518 8 1 -0.000040241 0.000057636 -0.000235937 9 1 -0.000041915 -0.000057741 -0.000237361 10 1 0.000055729 -0.000073630 -0.000182343 11 8 -0.009464006 0.000014065 -0.001778738 12 8 -0.003371707 0.000041224 -0.017380088 13 16 -0.031569475 0.000021916 -0.040902832 14 6 0.017301554 -0.012453083 0.023155716 15 1 0.001782508 -0.001196225 0.002931725 16 1 -0.000307955 0.001349715 0.001029096 17 6 0.017279600 0.012396837 0.023151954 18 1 0.001779849 0.001189654 0.002930392 19 1 -0.000307832 -0.001351445 0.001026313 ------------------------------------------------------------------- Cartesian Forces: Max 0.040902832 RMS 0.009663835 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001618337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.66475 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908501 0.699697 0.416898 2 6 0 -1.824474 1.409570 -0.109900 3 6 0 -0.720233 0.710356 -0.608451 4 6 0 -0.719986 -0.709408 -0.609316 5 6 0 -1.823828 -1.409621 -0.111310 6 6 0 -2.908139 -0.700778 0.416280 7 1 0 -3.751115 1.240178 0.846395 8 1 0 -1.821137 2.497559 -0.091633 9 1 0 -1.819968 -2.497627 -0.094098 10 1 0 -3.750429 -1.242079 0.845379 11 8 0 3.033532 0.000439 -0.188002 12 8 0 1.379363 -0.001580 1.635645 13 16 0 1.645128 -0.000022 0.211112 14 6 0 0.641526 1.271955 -0.806647 15 1 0 0.745783 2.320793 -0.514123 16 1 0 0.994578 1.219568 -1.850131 17 6 0 0.641888 -1.270390 -0.808517 18 1 0 0.746406 -2.319670 -0.517620 19 1 0 0.994758 -1.216375 -1.851989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398767 0.000000 3 C 2.416603 1.398857 0.000000 4 C 2.797908 2.441184 1.419764 0.000000 5 C 2.429967 2.819191 2.441183 1.398848 0.000000 6 C 1.400475 2.429972 2.797911 2.416595 1.398764 7 H 1.089305 2.157577 3.403459 3.886865 3.413659 8 H 2.161775 1.088147 2.161755 3.430039 3.907230 9 H 3.415978 3.907232 3.430034 2.161745 1.088150 10 H 2.159382 3.413664 3.886864 3.403448 2.157572 11 O 6.013536 5.058850 3.843372 3.843213 5.058467 12 O 4.512528 3.911885 3.154540 3.154067 3.910865 13 S 4.611669 3.758741 2.602162 2.601940 3.758268 14 C 3.798319 2.566232 1.486291 2.412147 3.708411 15 H 4.104698 2.756800 2.179818 3.367441 4.547653 16 H 4.543535 3.318367 2.177531 2.863617 4.228421 17 C 4.241244 3.708530 2.412210 1.486298 2.566171 18 H 4.832002 4.547845 3.367542 2.179830 2.756697 19 H 4.904550 4.228301 2.863542 2.177522 3.318393 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.415978 2.487111 0.000000 9 H 2.161774 4.311037 4.995187 0.000000 10 H 1.089305 2.482257 4.311038 2.487106 0.000000 11 O 6.013344 6.974121 5.460101 5.459452 6.973797 12 O 4.512028 5.337292 4.412753 4.411121 5.336490 13 S 4.611441 5.573250 4.283055 4.282298 5.572883 14 C 4.241149 4.693490 2.842192 4.558117 5.323422 15 H 4.831841 4.820875 2.607455 5.475096 5.895610 16 H 4.904645 5.458322 3.557222 4.982255 5.986699 17 C 3.798325 5.323548 4.558274 2.842049 4.693466 18 H 4.104714 5.895825 5.475348 2.607166 4.820839 19 H 4.543511 5.986589 4.982111 3.557313 5.458320 11 12 13 14 15 11 O 0.000000 12 O 2.462106 0.000000 13 S 1.444630 1.449113 0.000000 14 C 2.778699 2.851506 1.913368 0.000000 15 H 3.274781 3.227435 2.592483 1.093847 0.000000 16 H 2.899358 3.713475 2.481801 1.102836 1.749146 17 C 2.778490 2.850909 1.913105 2.542346 3.604727 18 H 3.274523 3.226566 2.592204 3.604762 4.640464 19 H 2.899326 3.713118 2.481710 2.722003 3.789912 16 17 18 19 16 H 0.000000 17 C 2.721992 0.000000 18 H 3.789905 1.093862 0.000000 19 H 2.435944 1.102846 1.749137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709545 0.7322323 0.6762282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7880658542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000225 -0.000001 0.000552 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.657006466759E-01 A.U. after 14 cycles NFock= 13 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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.02D-07 Max=8.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.78D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000741796 -0.000855077 -0.003167624 2 6 0.001291539 0.000792576 -0.002597024 3 6 0.003323270 0.000503412 0.009190360 4 6 0.003317380 -0.000521304 0.009186390 5 6 0.001280056 -0.000793154 -0.002602963 6 6 -0.000748448 0.000859363 -0.003169577 7 1 0.000023467 0.000055872 -0.000244240 8 1 -0.000046478 0.000064511 -0.000259602 9 1 -0.000048204 -0.000064611 -0.000260942 10 1 0.000022497 -0.000055089 -0.000244961 11 8 -0.008536787 0.000014400 -0.002787845 12 8 -0.004013883 0.000039518 -0.016204961 13 16 -0.026469348 0.000021851 -0.035863518 14 6 0.014309671 -0.009345749 0.020655276 15 1 0.001531719 -0.000982552 0.002795546 16 1 -0.000155776 0.001354594 0.001069645 17 6 0.014287872 0.009291821 0.020645552 18 1 0.001529255 0.000976173 0.002794009 19 1 -0.000156007 -0.001356556 0.001066476 ------------------------------------------------------------------- Cartesian Forces: Max 0.035863518 RMS 0.008421284 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.001742910 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90901 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908987 0.699163 0.414501 2 6 0 -1.823572 1.410158 -0.111626 3 6 0 -0.717727 0.710703 -0.601813 4 6 0 -0.717485 -0.709769 -0.602682 5 6 0 -1.822934 -1.410209 -0.113041 6 6 0 -2.908629 -0.700240 0.413882 7 1 0 -3.751072 1.240577 0.843967 8 1 0 -1.821561 2.498135 -0.093978 9 1 0 -1.820408 -2.498204 -0.096454 10 1 0 -3.750394 -1.242471 0.842946 11 8 0 3.029163 0.000447 -0.189816 12 8 0 1.377003 -0.001559 1.627175 13 16 0 1.638607 -0.000016 0.202018 14 6 0 0.650879 1.266299 -0.792498 15 1 0 0.757831 2.313322 -0.490535 16 1 0 0.993800 1.231425 -1.841354 17 6 0 0.651226 -1.264773 -0.794378 18 1 0 0.758433 -2.312254 -0.494047 19 1 0 0.993976 -1.228249 -1.843241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400160 0.000000 3 C 2.415501 1.397287 0.000000 4 C 2.796860 2.441035 1.420472 0.000000 5 C 2.430485 2.820367 2.441035 1.397277 0.000000 6 C 1.399403 2.430491 2.796864 2.415493 1.400156 7 H 1.089348 2.158048 3.401797 3.885780 3.414710 8 H 2.162717 1.088122 2.161309 3.430511 3.908390 9 H 3.416026 3.908392 3.430507 2.161297 1.088124 10 H 2.159044 3.414716 3.885780 3.401786 2.158042 11 O 6.009577 5.053952 3.835804 3.835653 5.053582 12 O 4.509024 3.906412 3.140637 3.140176 3.905413 13 S 4.605932 3.751486 2.589127 2.588912 3.751024 14 C 3.801465 2.570446 1.489339 2.411077 3.707440 15 H 4.107329 2.760964 2.181294 3.365741 4.546157 16 H 4.539155 3.310814 2.176451 2.868979 4.230756 17 C 4.241880 3.707563 2.411145 1.489344 2.570378 18 H 4.831569 4.546355 3.365848 2.181306 2.760853 19 H 4.903615 4.230633 2.868904 2.176445 3.310844 6 7 8 9 10 6 C 0.000000 7 H 2.159040 0.000000 8 H 3.416027 2.486806 0.000000 9 H 2.162716 4.311651 4.996339 0.000000 10 H 1.089347 2.483048 4.311653 2.486802 0.000000 11 O 6.009392 6.969807 5.456844 5.456217 6.969493 12 O 4.508534 5.334180 4.409268 4.407672 5.333393 13 S 4.605710 5.567748 4.277982 4.277244 5.567389 14 C 4.241784 4.696366 2.849265 4.556667 5.323515 15 H 4.831404 4.823058 2.616233 5.472970 5.894568 16 H 4.903710 5.452050 3.547412 4.987441 5.986068 17 C 3.801468 5.323643 4.556830 2.849109 4.696337 18 H 4.107343 5.894788 5.473231 2.615928 4.823019 19 H 4.539133 5.985956 4.987294 3.547507 5.452050 11 12 13 14 15 11 O 0.000000 12 O 2.455828 0.000000 13 S 1.444707 1.448969 0.000000 14 C 2.760768 2.826577 1.888974 0.000000 15 H 3.255575 3.197928 2.570395 1.094933 0.000000 16 H 2.895788 3.701052 2.471355 1.104042 1.746681 17 C 2.760591 2.826018 1.888739 2.531072 3.592555 18 H 3.255358 3.197112 2.570148 3.592587 4.625578 19 H 2.895772 3.700711 2.471273 2.728469 3.798461 16 17 18 19 16 H 0.000000 17 C 2.728465 0.000000 18 H 3.798460 1.094947 0.000000 19 H 2.459675 1.104050 1.746675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890228 0.7348192 0.6774049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1745356273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000225 -0.000001 0.000594 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693005239950E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.42D-05 Max=3.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.21D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.94D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.62D-07 Max=7.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.66D-09 Max=7.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591039 -0.000602500 -0.003377681 2 6 0.001170908 0.000805001 -0.002126937 3 6 0.003522848 0.000467025 0.008938121 4 6 0.003516345 -0.000485496 0.008933119 5 6 0.001158763 -0.000806445 -0.002133120 6 6 -0.000597821 0.000607346 -0.003379711 7 1 -0.000013793 0.000037460 -0.000311063 8 1 -0.000049689 0.000066639 -0.000276948 9 1 -0.000051477 -0.000066742 -0.000278210 10 1 -0.000014793 -0.000036573 -0.000311676 11 8 -0.007370574 0.000014608 -0.003799058 12 8 -0.004552284 0.000037226 -0.014621041 13 16 -0.020979448 0.000020463 -0.030355650 14 6 0.011255908 -0.006097722 0.017889101 15 1 0.001243603 -0.000756473 0.002615807 16 1 -0.000061802 0.001372694 0.001055009 17 6 0.011235258 0.006047815 0.017874298 18 1 0.001241405 0.000750431 0.002614098 19 1 -0.000062320 -0.001374756 0.001051542 ------------------------------------------------------------------- Cartesian Forces: Max 0.030355650 RMS 0.007105220 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 = 0.000001708 at pt 33 Maximum DWI gradient std dev = 0.001986372 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 4.15320 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909457 0.698725 0.411508 2 6 0 -1.822607 1.410843 -0.113252 3 6 0 -0.714672 0.711075 -0.594254 4 6 0 -0.714436 -0.710157 -0.595127 5 6 0 -1.821981 -1.410896 -0.114672 6 6 0 -2.909106 -0.699798 0.410887 7 1 0 -3.751427 1.240865 0.840397 8 1 0 -1.822082 2.498817 -0.096877 9 1 0 -1.820948 -2.498887 -0.099366 10 1 0 -3.750760 -1.242749 0.839370 11 8 0 3.024823 0.000457 -0.192605 12 8 0 1.373915 -0.001535 1.618308 13 16 0 1.632708 -0.000010 0.193093 14 6 0 0.659321 1.262394 -0.778226 15 1 0 0.768974 2.306886 -0.464705 16 1 0 0.993546 1.245656 -1.831396 17 6 0 0.659650 -1.260908 -0.780120 18 1 0 0.769556 -2.305878 -0.468235 19 1 0 0.993715 -1.242500 -1.833319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401331 0.000000 3 C 2.414289 1.395908 0.000000 4 C 2.795779 2.441083 1.421232 0.000000 5 C 2.431044 2.821740 2.441084 1.395897 0.000000 6 C 1.398524 2.431051 2.795785 2.414280 1.401326 7 H 1.089392 2.158399 3.400115 3.884653 3.415664 8 H 2.163601 1.088097 2.160963 3.431129 3.909754 9 H 3.416222 3.909756 3.431125 2.160950 1.088100 10 H 2.158744 3.415671 3.884654 3.400103 2.158393 11 O 6.005682 5.049066 3.827548 3.827408 5.048712 12 O 4.504887 3.900111 3.124971 3.124524 3.899137 13 S 4.600783 3.744804 2.575995 2.575788 3.744355 14 C 3.803862 2.573751 1.491863 2.410744 3.707241 15 H 4.109111 2.764545 2.182797 3.364530 4.545050 16 H 4.534665 3.303032 2.175846 2.875894 4.234572 17 C 4.242484 3.707367 2.410815 1.491865 2.573676 18 H 4.830810 4.545254 3.364642 2.182810 2.764427 19 H 4.903301 4.234446 2.875818 2.175842 3.303066 6 7 8 9 10 6 C 0.000000 7 H 2.158740 0.000000 8 H 3.416224 2.486624 0.000000 9 H 2.163601 4.312268 4.997705 0.000000 10 H 1.089392 2.483614 4.312270 2.486621 0.000000 11 O 6.005503 6.965865 5.453756 5.453156 6.965562 12 O 4.504410 5.330838 4.405454 4.403898 5.330070 13 S 4.600567 5.563065 4.273616 4.272899 5.562715 14 C 4.242388 4.698415 2.854880 4.556294 5.323642 15 H 4.830640 4.824285 2.624063 5.471438 5.893091 16 H 4.903398 5.445482 3.536485 4.994288 5.986116 17 C 3.803862 5.323772 4.556463 2.854713 4.698382 18 H 4.109124 5.893317 5.471708 2.623742 4.824243 19 H 4.534644 5.986003 4.994137 3.536584 5.445485 11 12 13 14 15 11 O 0.000000 12 O 2.450491 0.000000 13 S 1.444557 1.448522 0.000000 14 C 2.744273 2.802060 1.866710 0.000000 15 H 3.237670 3.167603 2.549608 1.096031 0.000000 16 H 2.891754 3.687903 2.461456 1.105058 1.744846 17 C 2.744131 2.801545 1.866507 2.523303 3.583378 18 H 3.237496 3.166845 2.549395 3.583407 4.612765 19 H 2.891761 3.687584 2.461390 2.738528 3.810742 16 17 18 19 16 H 0.000000 17 C 2.738527 0.000000 18 H 3.810744 1.096044 0.000000 19 H 2.488157 1.105064 1.744842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3064343 0.7374832 0.6784601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5508581177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000206 -0.000001 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723456548014E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.56D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.18D-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 6 -0.000502819 -0.000405143 -0.003532198 2 6 0.001057860 0.000768376 -0.001643840 3 6 0.003527242 0.000416036 0.008520865 4 6 0.003520387 -0.000434859 0.008515029 5 6 0.001045130 -0.000770639 -0.001650314 6 6 -0.000509731 0.000410470 -0.003534266 7 1 -0.000054903 0.000020325 -0.000378858 8 1 -0.000050029 0.000063816 -0.000283449 9 1 -0.000051886 -0.000063933 -0.000284650 10 1 -0.000055920 -0.000019328 -0.000379365 11 8 -0.006009330 0.000014593 -0.004754455 12 8 -0.004917878 0.000034358 -0.012679740 13 16 -0.015391626 0.000017650 -0.024683477 14 6 0.008299567 -0.002956537 0.015008778 15 1 0.000932805 -0.000534926 0.002392105 16 1 -0.000025165 0.001391192 0.000995369 17 6 0.008281207 0.002912373 0.014990441 18 1 0.000930950 0.000529373 0.002390290 19 1 -0.000025862 -0.001393198 0.000991736 ------------------------------------------------------------------- Cartesian Forces: Max 0.024683477 RMS 0.005803083 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 = 0.000001349 at pt 33 Maximum DWI gradient std dev = 0.002360995 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 4.39728 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909978 0.698374 0.407772 2 6 0 -1.821568 1.411609 -0.114708 3 6 0 -0.711080 0.711464 -0.585670 4 6 0 -0.710851 -0.710565 -0.586549 5 6 0 -1.820955 -1.411665 -0.116135 6 6 0 -2.909634 -0.699442 0.407149 7 1 0 -3.752388 1.241017 0.835270 8 1 0 -1.822700 2.499586 -0.100355 9 1 0 -1.821589 -2.499658 -0.102858 10 1 0 -3.751734 -1.242888 0.834238 11 8 0 3.020705 0.000468 -0.196669 12 8 0 1.370002 -0.001510 1.609237 13 16 0 1.627738 -0.000003 0.184521 14 6 0 0.666551 1.260756 -0.763990 15 1 0 0.778548 2.301863 -0.436547 16 1 0 0.993392 1.262950 -1.820395 17 6 0 0.666863 -1.259313 -0.765905 18 1 0 0.779108 -2.300919 -0.440100 19 1 0 0.993552 -1.259817 -1.822362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402257 0.000000 3 C 2.412935 1.394702 0.000000 4 C 2.794628 2.441301 1.422029 0.000000 5 C 2.431607 2.823274 2.441303 1.394691 0.000000 6 C 1.397816 2.431616 2.794635 2.412925 1.402252 7 H 1.089436 2.158617 3.398390 3.883452 3.416479 8 H 2.164424 1.088072 2.160697 3.431860 3.911283 9 H 3.416540 3.911285 3.431857 2.160683 1.088075 10 H 2.158454 3.416488 3.883453 3.398378 2.158610 11 O 6.002118 5.044367 3.818776 3.818649 5.044033 12 O 4.500176 3.892944 3.107548 3.107119 3.891999 13 S 4.596569 3.738971 2.563094 2.562898 3.738538 14 C 3.805373 2.575861 1.493783 2.411395 3.707996 15 H 4.109656 2.767081 2.184169 3.363856 4.544267 16 H 4.529876 3.294764 2.175755 2.884715 4.240120 17 C 4.243094 3.708122 2.411467 1.493783 2.575781 18 H 4.829494 4.544476 3.363971 2.184182 2.766958 19 H 4.903627 4.239988 2.884636 2.175753 3.294802 6 7 8 9 10 6 C 0.000000 7 H 2.158449 0.000000 8 H 3.416542 2.486581 0.000000 9 H 2.164423 4.312855 4.999244 0.000000 10 H 1.089436 2.483906 4.312858 2.486579 0.000000 11 O 6.001949 6.962661 5.451003 5.450435 6.962372 12 O 4.499712 5.327456 4.401311 4.399803 5.326709 13 S 4.596360 5.559620 4.270202 4.269510 5.559282 14 C 4.242999 4.699473 2.858581 4.557263 5.323890 15 H 4.829320 4.824136 2.630325 5.470526 5.890976 16 H 4.903728 5.438334 3.523944 5.003127 5.986862 17 C 3.805370 5.324021 4.557434 2.858405 4.699438 18 H 4.109669 5.891209 5.470803 2.629992 4.824095 19 H 4.529857 5.986747 5.002969 3.524049 5.438340 11 12 13 14 15 11 O 0.000000 12 O 2.446655 0.000000 13 S 1.444182 1.447842 0.000000 14 C 2.729875 2.778555 1.847449 0.000000 15 H 3.221991 3.136969 2.530896 1.097117 0.000000 16 H 2.887965 3.674653 2.452985 1.105812 1.743712 17 C 2.729771 2.778088 1.847282 2.520070 3.578117 18 H 3.221862 3.136276 2.530719 3.578143 4.602783 19 H 2.887999 3.674360 2.452937 2.753247 3.827829 16 17 18 19 16 H 0.000000 17 C 2.753250 0.000000 18 H 3.827832 1.097128 0.000000 19 H 2.522768 1.105815 1.743710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3226044 0.7401617 0.6793206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9020203444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000159 -0.000001 0.000661 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748714623426E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.95D-09 Max=6.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500306 -0.000260383 -0.003617873 2 6 0.000935390 0.000685952 -0.001165608 3 6 0.003339654 0.000355862 0.007925325 4 6 0.003332806 -0.000374644 0.007919035 5 6 0.000922299 -0.000688940 -0.001172438 6 6 -0.000507265 0.000266083 -0.003619976 7 1 -0.000098386 0.000005916 -0.000442218 8 1 -0.000047477 0.000056214 -0.000273820 9 1 -0.000049395 -0.000056345 -0.000274984 10 1 -0.000099412 -0.000004822 -0.000442635 11 8 -0.004549287 0.000014225 -0.005570828 12 8 -0.005022041 0.000030999 -0.010512786 13 16 -0.010130437 0.000013707 -0.019266654 14 6 0.005655994 -0.000256017 0.012234178 15 1 0.000625591 -0.000340993 0.002129991 16 1 -0.000036037 0.001389739 0.000906168 17 6 0.005640938 0.000218919 0.012214410 18 1 0.000624141 0.000336063 0.002128163 19 1 -0.000036769 -0.001391535 0.000902550 ------------------------------------------------------------------- Cartesian Forces: Max 0.019266654 RMS 0.004627416 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 = 0.000000894 at pt 33 Maximum DWI gradient std dev = 0.002856677 at pt 36 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 = 0.24392 NET REACTION COORDINATE UP TO THIS POINT = 4.64120 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910672 0.698100 0.403184 2 6 0 -1.820482 1.412411 -0.115885 3 6 0 -0.707066 0.711852 -0.576126 4 6 0 -0.706845 -0.710977 -0.577013 5 6 0 -1.819885 -1.412471 -0.117321 6 6 0 -2.910337 -0.699160 0.402558 7 1 0 -3.754217 1.241022 0.828190 8 1 0 -1.823394 2.500391 -0.104271 9 1 0 -1.822312 -2.500466 -0.106791 10 1 0 -3.753578 -1.242876 0.827151 11 8 0 3.017085 0.000481 -0.202263 12 8 0 1.365324 -0.001482 1.600317 13 16 0 1.624038 0.000002 0.176553 14 6 0 0.672280 1.261709 -0.750047 15 1 0 0.785812 2.298536 -0.406477 16 1 0 0.992837 1.283593 -1.808607 17 6 0 0.672576 -1.260309 -0.751986 18 1 0 0.786355 -2.297661 -0.410059 19 1 0 0.992986 -1.280482 -1.810626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402922 0.000000 3 C 2.411455 1.393664 0.000000 4 C 2.793409 2.441639 1.422829 0.000000 5 C 2.432130 2.824883 2.441642 1.393653 0.000000 6 C 1.397260 2.432140 2.793417 2.411446 1.402916 7 H 1.089478 2.158700 3.396653 3.882186 3.417113 8 H 2.165165 1.088046 2.160487 3.432644 3.912886 9 H 3.416932 3.912888 3.432642 2.160473 1.088048 10 H 2.158153 3.417123 3.882187 3.396641 2.158694 11 O 5.999295 5.040145 3.809872 3.809759 5.039834 12 O 4.495185 3.885074 3.088778 3.088371 3.884164 13 S 4.593724 3.734319 2.550942 2.550759 3.733906 14 C 3.805936 2.576574 1.495055 2.413176 3.709780 15 H 4.108643 2.768109 2.185185 3.363670 4.543660 16 H 4.524623 3.285828 2.176137 2.895523 4.247425 17 C 4.243754 3.709904 2.413246 1.495053 2.576492 18 H 4.827417 4.543872 3.363786 2.185198 2.767985 19 H 4.904518 4.247284 2.895439 2.176136 3.285871 6 7 8 9 10 6 C 0.000000 7 H 2.158148 0.000000 8 H 3.416936 2.486679 0.000000 9 H 2.165164 4.313372 5.000858 0.000000 10 H 1.089477 2.483898 4.313375 2.486678 0.000000 11 O 5.999136 6.960697 5.448797 5.448267 6.960424 12 O 4.494737 5.324443 4.396920 4.395470 5.323720 13 S 4.593524 5.557913 4.267973 4.267312 5.557588 14 C 4.243660 4.699483 2.860026 4.559685 5.324351 15 H 4.827239 4.822303 2.634394 5.470150 5.888081 16 H 4.904624 5.430381 3.509490 5.014015 5.988215 17 C 3.805932 5.324481 4.559853 2.859848 4.699448 18 H 4.108659 5.888321 5.470430 2.634054 4.822266 19 H 4.524605 5.988094 5.013846 3.509603 5.430391 11 12 13 14 15 11 O 0.000000 12 O 2.444916 0.000000 13 S 1.443634 1.447080 0.000000 14 C 2.718247 2.756841 1.832030 0.000000 15 H 3.209569 3.106950 2.515115 1.098153 0.000000 16 H 2.885185 3.662094 2.446811 1.106249 1.743255 17 C 2.718181 2.756424 1.831897 2.522018 3.577369 18 H 3.209485 3.106325 2.514972 3.577390 4.596199 19 H 2.885251 3.661831 2.446783 2.773160 3.850185 16 17 18 19 16 H 0.000000 17 C 2.773166 0.000000 18 H 3.850189 1.098162 0.000000 19 H 2.564076 1.106250 1.743255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368902 0.7427332 0.6798975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2093397809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.000080 -0.000001 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769549133029E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.09D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.76D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597228 -0.000161718 -0.003628216 2 6 0.000787596 0.000568234 -0.000721190 3 6 0.002986979 0.000290257 0.007171496 4 6 0.002980556 -0.000308459 0.007165266 5 6 0.000774537 -0.000571753 -0.000728382 6 6 -0.000604094 0.000167627 -0.003630453 7 1 -0.000140755 -0.000004449 -0.000493718 8 1 -0.000042117 0.000044997 -0.000244205 9 1 -0.000044063 -0.000045142 -0.000245357 10 1 -0.000141770 0.000005608 -0.000494081 11 8 -0.003147144 0.000013388 -0.006152784 12 8 -0.004780140 0.000027357 -0.008345338 13 16 -0.005679879 0.000009412 -0.014558082 14 6 0.003545256 0.001670897 0.009812364 15 1 0.000358695 -0.000197363 0.001845914 16 1 -0.000073755 0.001345681 0.000806284 17 6 0.003534034 -0.001700544 0.009793423 18 1 0.000357675 0.000193120 0.001844188 19 1 -0.000074383 -0.001347149 0.000802870 ------------------------------------------------------------------- Cartesian Forces: Max 0.014558082 RMS 0.003677614 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 = 0.000000433 at pt 33 Maximum DWI gradient std dev = 0.003467450 at pt 36 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 4.88503 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911726 0.697890 0.397718 2 6 0 -1.819428 1.413184 -0.116672 3 6 0 -0.702871 0.712215 -0.565900 4 6 0 -0.702660 -0.711366 -0.566796 5 6 0 -1.818851 -1.413250 -0.118119 6 6 0 -2.911400 -0.698941 0.397088 7 1 0 -3.757157 1.240897 0.818942 8 1 0 -1.824112 2.501160 -0.108251 9 1 0 -1.823066 -2.501237 -0.110792 10 1 0 -3.756535 -1.242729 0.817897 11 8 0 3.014220 0.000496 -0.209467 12 8 0 1.360208 -0.001453 1.591958 13 16 0 1.621818 0.000006 0.169399 14 6 0 0.676429 1.265054 -0.736613 15 1 0 0.790379 2.296836 -0.375421 16 1 0 0.991485 1.307074 -1.796346 17 6 0 0.676710 -1.263694 -0.738579 18 1 0 0.790906 -2.296032 -0.379034 19 1 0 0.991623 -1.303984 -1.798421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403338 0.000000 3 C 2.409938 1.392790 0.000000 4 C 2.792179 2.442028 1.423581 0.000000 5 C 2.432565 2.826435 2.442032 1.392780 0.000000 6 C 1.396831 2.432576 2.792187 2.409930 1.403332 7 H 1.089514 2.158668 3.394989 3.880922 3.417544 8 H 2.165800 1.088018 2.160312 3.433401 3.914425 9 H 3.417335 3.914428 3.433399 2.160298 1.088020 10 H 2.157836 3.417555 3.880923 3.394979 2.158662 11 O 5.997655 5.036711 3.801363 3.801266 5.036427 12 O 4.490513 3.876945 3.069523 3.069140 3.876074 13 S 4.592624 3.731097 2.540096 2.539927 3.730706 14 C 3.805685 2.575961 1.495742 2.415980 3.712448 15 H 4.106087 2.767469 2.185659 3.363788 4.543019 16 H 4.518857 3.276247 2.176855 2.907923 4.256124 17 C 4.244508 3.712567 2.416046 1.495739 2.575881 18 H 4.824562 4.543233 3.363902 2.185671 2.767348 19 H 4.905778 4.255972 2.907830 2.176853 3.276296 6 7 8 9 10 6 C 0.000000 7 H 2.157831 0.000000 8 H 3.417339 2.486887 0.000000 9 H 2.165799 4.313778 5.002397 0.000000 10 H 1.089513 2.483626 4.313782 2.486888 0.000000 11 O 5.997508 6.960443 5.447295 5.446810 6.960188 12 O 4.490082 5.322444 4.392457 4.391071 5.321748 13 S 4.592433 5.558335 4.267001 4.266374 5.558024 14 C 4.244417 4.698619 2.859284 4.563340 5.325097 15 H 4.824378 4.818878 2.636037 5.470067 5.884468 16 H 4.905890 5.421596 3.493292 5.026531 5.989946 17 C 3.805683 5.325225 4.563502 2.859110 4.698587 18 H 4.106110 5.884716 5.470346 2.635700 4.818850 19 H 4.518842 5.989818 5.026347 3.493419 5.421612 11 12 13 14 15 11 O 0.000000 12 O 2.445587 0.000000 13 S 1.443026 1.446415 0.000000 14 C 2.709660 2.737488 1.820705 0.000000 15 H 3.200967 3.078542 2.502708 1.099099 0.000000 16 H 2.883884 3.650863 2.443337 1.106372 1.743301 17 C 2.709629 2.737120 1.820602 2.528749 3.580807 18 H 3.200924 3.077987 2.502595 3.580824 4.592869 19 H 2.883980 3.650632 2.443328 2.797631 3.877027 16 17 18 19 16 H 0.000000 17 C 2.797642 0.000000 18 H 3.877031 1.099106 0.000000 19 H 2.611059 1.106371 1.743302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489752 0.7450409 0.6801190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4588140323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000018 -0.000001 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786905673496E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783032 -0.000098999 -0.003571536 2 6 0.000608049 0.000433759 -0.000342610 3 6 0.002527212 0.000224928 0.006324731 4 6 0.002521559 -0.000241987 0.006319110 5 6 0.000595516 -0.000437537 -0.000350126 6 6 -0.000789601 0.000104923 -0.003574025 7 1 -0.000177293 -0.000010298 -0.000526862 8 1 -0.000034791 0.000032547 -0.000195853 9 1 -0.000036701 -0.000032706 -0.000197014 10 1 -0.000178272 0.000011477 -0.000527223 11 8 -0.001969099 0.000012072 -0.006437274 12 8 -0.004161513 0.000023722 -0.006416410 13 16 -0.002361260 0.000005765 -0.010836386 14 6 0.002073389 0.002680613 0.007899808 15 1 0.000163659 -0.000112731 0.001564962 16 1 -0.000113110 0.001247160 0.000711456 17 6 0.002065799 -0.002703581 0.007883404 18 1 0.000163032 0.000109153 0.001563450 19 1 -0.000113544 -0.001248281 0.000708400 ------------------------------------------------------------------- Cartesian Forces: Max 0.010836386 RMS 0.002976995 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 = 0.000000104 at pt 32 Maximum DWI gradient std dev = 0.004218792 at pt 36 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 = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 5.12892 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913360 0.697728 0.391398 2 6 0 -1.818527 1.413862 -0.117002 3 6 0 -0.698774 0.712531 -0.555340 4 6 0 -0.698572 -0.711711 -0.556246 5 6 0 -1.817972 -1.413934 -0.118463 6 6 0 -2.913046 -0.698768 0.390763 7 1 0 -3.761367 1.240692 0.807544 8 1 0 -1.824802 2.501822 -0.111785 9 1 0 -1.823795 -2.501904 -0.114352 10 1 0 -3.760767 -1.242500 0.806490 11 8 0 3.012206 0.000511 -0.218168 12 8 0 1.355223 -0.001423 1.584424 13 16 0 1.621038 0.000009 0.163108 14 6 0 0.679221 1.270067 -0.723700 15 1 0 0.792519 2.296276 -0.344333 16 1 0 0.989225 1.332228 -1.783812 17 6 0 0.679491 -1.268743 -0.725692 18 1 0 0.793038 -2.295541 -0.347979 19 1 0 0.989355 -1.329156 -1.785944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403559 0.000000 3 C 2.408510 1.392068 0.000000 4 C 2.791027 2.442396 1.424242 0.000000 5 C 2.432889 2.827797 2.442400 1.392059 0.000000 6 C 1.396496 2.432900 2.791035 2.408504 1.403553 7 H 1.089543 2.158564 3.393506 3.879757 3.417794 8 H 2.166312 1.087991 2.160149 3.434055 3.915768 9 H 3.417686 3.915770 3.434055 2.160136 1.087993 10 H 2.157518 3.417805 3.879758 3.393497 2.158559 11 O 5.997501 5.034261 3.793683 3.793604 5.034006 12 O 4.486973 3.869183 3.050775 3.050418 3.868356 13 S 4.593440 3.729350 2.530886 2.530732 3.728982 14 C 3.804952 2.574395 1.496016 2.419462 3.715663 15 H 4.102463 2.765484 2.185573 3.363963 4.542174 16 H 4.512681 3.266250 2.177730 2.921175 4.265577 17 C 4.245407 3.715773 2.419521 1.496013 2.574322 18 H 4.821174 4.542388 3.364074 2.185587 2.765371 19 H 4.907165 4.265410 2.921070 2.177727 3.266308 6 7 8 9 10 6 C 0.000000 7 H 2.157513 0.000000 8 H 3.417691 2.487147 0.000000 9 H 2.166312 4.314058 5.003727 0.000000 10 H 1.089543 2.483193 4.314063 2.487148 0.000000 11 O 5.997366 6.962142 5.446515 5.446078 6.961908 12 O 4.486562 5.322208 4.388158 4.386844 5.321542 13 S 4.593260 5.561014 4.267136 4.266548 5.560718 14 C 4.245318 4.697276 2.856886 4.567730 5.326159 15 H 4.820983 4.814454 2.635659 5.469966 5.880455 16 H 4.907284 5.412174 3.475970 5.039915 5.991770 17 C 3.804954 5.326284 4.567880 2.856723 4.697251 18 H 4.102497 5.880712 5.470243 2.635333 4.814439 19 H 4.512669 5.991633 5.039711 3.476115 5.412198 11 12 13 14 15 11 O 0.000000 12 O 2.448455 0.000000 13 S 1.442470 1.445960 0.000000 14 C 2.703729 2.720497 1.812868 0.000000 15 H 3.195851 3.052239 2.493347 1.099937 0.000000 16 H 2.883949 3.641098 2.442230 1.106256 1.743611 17 C 2.703728 2.720175 1.812790 2.538810 3.587140 18 H 3.195843 3.051754 2.493259 3.587154 4.591818 19 H 2.884070 3.640895 2.442234 2.824979 3.906501 16 17 18 19 16 H 0.000000 17 C 2.824996 0.000000 18 H 3.906509 1.099943 0.000000 19 H 2.661385 1.106255 1.743612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591472 0.7469528 0.6799580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6487708403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000116 -0.000001 0.000626 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801577004680E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001020891 -0.000061032 -0.003469008 2 6 0.000404154 0.000302416 -0.000049586 3 6 0.002030736 0.000167415 0.005471994 4 6 0.002026040 -0.000182890 0.005467308 5 6 0.000392604 -0.000306168 -0.000057293 6 6 -0.001026997 0.000066778 -0.003471891 7 1 -0.000204556 -0.000012379 -0.000539961 8 1 -0.000027389 0.000021345 -0.000136457 9 1 -0.000029192 -0.000021515 -0.000137635 10 1 -0.000205476 0.000013525 -0.000540372 11 8 -0.001103111 0.000010388 -0.006432626 12 8 -0.003218250 0.000020319 -0.004844256 13 16 -0.000163088 0.000003389 -0.008072961 14 6 0.001166068 0.002916216 0.006478572 15 1 0.000046937 -0.000076374 0.001307928 16 1 -0.000137667 0.001102366 0.000628321 17 6 0.001161359 -0.002933971 0.006465502 18 1 0.000046612 0.000073384 0.001306709 19 1 -0.000137893 -0.001103213 0.000625710 ------------------------------------------------------------------- Cartesian Forces: Max 0.008072961 RMS 0.002468891 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 = 0.000000055 at pt 73 Maximum DWI gradient std dev = 0.005040938 at pt 36 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.37295 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915792 0.697598 0.384230 2 6 0 -1.817908 1.414402 -0.116870 3 6 0 -0.695000 0.712793 -0.544691 4 6 0 -0.694807 -0.712004 -0.545605 5 6 0 -1.817376 -1.414482 -0.118347 6 6 0 -2.915490 -0.698627 0.383589 7 1 0 -3.766934 1.240467 0.794110 8 1 0 -1.825445 2.502341 -0.114417 9 1 0 -1.824482 -2.502428 -0.117013 10 1 0 -3.766356 -1.242248 0.793045 11 8 0 3.010964 0.000526 -0.228172 12 8 0 1.351059 -0.001394 1.577795 13 16 0 1.621490 0.000011 0.157601 14 6 0 0.681029 1.275871 -0.711142 15 1 0 0.792952 2.296215 -0.313832 16 1 0 0.986195 1.357766 -1.771055 17 6 0 0.681291 -1.274580 -0.713159 18 1 0 0.793465 -2.295546 -0.317507 19 1 0 0.986321 -1.354710 -1.773243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403659 0.000000 3 C 2.407289 1.391477 0.000000 4 C 2.790044 2.442697 1.424797 0.000000 5 C 2.433101 2.828884 2.442702 1.391469 0.000000 6 C 1.396225 2.433112 2.790051 2.407284 1.403654 7 H 1.089565 2.158435 3.392286 3.878782 3.417910 8 H 2.166703 1.087968 2.159983 3.434571 3.916833 9 H 3.417948 3.916835 3.434571 2.159971 1.087970 10 H 2.157219 3.417921 3.878782 3.392279 2.158431 11 O 5.998948 5.032836 3.787041 3.786977 5.032611 12 O 4.485443 3.862476 3.033375 3.033045 3.861696 13 S 4.596184 3.728980 2.523370 2.523230 3.728637 14 C 3.804124 2.572360 1.496068 2.423215 3.719062 15 H 4.098493 2.762785 2.185069 3.364005 4.541068 16 H 4.506281 3.256152 2.178618 2.934525 4.275138 17 C 4.246499 3.719164 2.423265 1.496066 2.572297 18 H 4.817669 4.541282 3.364111 2.185083 2.762685 19 H 4.908476 4.274956 2.934408 2.178613 3.256220 6 7 8 9 10 6 C 0.000000 7 H 2.157213 0.000000 8 H 3.417953 2.487393 0.000000 9 H 2.166703 4.314224 5.004770 0.000000 10 H 1.089565 2.482715 4.314229 2.487395 0.000000 11 O 5.998827 6.965804 5.446364 5.445977 6.965590 12 O 4.485054 5.324494 4.384341 4.383104 5.323860 13 S 4.596015 5.565877 4.268139 4.267591 5.565598 14 C 4.246413 4.695893 2.853546 4.572320 5.327545 15 H 4.817470 4.809855 2.634057 5.469614 5.876495 16 H 4.908603 5.402413 3.458297 5.053400 5.993448 17 C 3.804131 5.327667 4.572456 2.853401 4.695877 18 H 4.098541 5.876761 5.469887 2.633751 4.809858 19 H 4.506273 5.993303 5.053175 3.458463 5.402446 11 12 13 14 15 11 O 0.000000 12 O 2.452918 0.000000 13 S 1.442033 1.445713 0.000000 14 C 2.699697 2.705472 1.807484 0.000000 15 H 3.193291 3.027993 2.486217 1.100675 0.000000 16 H 2.884836 3.632525 2.442705 1.106005 1.743998 17 C 2.699719 2.705192 1.807423 2.550452 3.594790 18 H 3.193310 3.027576 2.486149 3.594803 4.591763 19 H 2.884976 3.632348 2.442717 2.853281 3.936563 16 17 18 19 16 H 0.000000 17 C 2.853306 0.000000 18 H 3.936577 1.100679 0.000000 19 H 2.712477 1.106003 1.744000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680637 0.7483861 0.6794189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7865255030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000196 -0.000001 0.000596 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814091055616E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264184 -0.000038461 -0.003342884 2 6 0.000191852 0.000188073 0.000155585 3 6 0.001553532 0.000122595 0.004684148 4 6 0.001549797 -0.000136241 0.004680446 5 6 0.000181593 -0.000191583 0.000147840 6 6 -0.001269714 0.000043872 -0.003346222 7 1 -0.000221691 -0.000012148 -0.000536487 8 1 -0.000022146 0.000012615 -0.000076816 9 1 -0.000023779 -0.000012796 -0.000077999 10 1 -0.000222534 0.000013221 -0.000536978 11 8 -0.000535840 0.000008537 -0.006205178 12 8 -0.002058850 0.000017242 -0.003601597 13 16 0.001159964 0.000002227 -0.006047589 14 6 0.000646916 0.002674898 0.005419836 15 1 -0.000009281 -0.000068323 0.001082867 16 1 -0.000145182 0.000933070 0.000555523 17 6 0.000644194 -0.002688888 0.005410137 18 1 -0.000009410 0.000065846 0.001081980 19 1 -0.000145238 -0.000933757 0.000553387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205178 RMS 0.002084592 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005791722 at pt 36 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 5.61706 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919192 0.697488 0.376190 2 6 0 -1.817692 1.414786 -0.116319 3 6 0 -0.691706 0.713005 -0.534072 4 6 0 -0.691520 -0.712247 -0.534995 5 6 0 -1.817184 -1.414875 -0.117815 6 6 0 -2.918903 -0.698504 0.375541 7 1 0 -3.773891 1.240268 0.778761 8 1 0 -1.826086 2.502708 -0.115864 9 1 0 -1.825167 -2.502801 -0.118495 10 1 0 -3.773336 -1.242020 0.777681 11 8 0 3.010332 0.000540 -0.239285 12 8 0 1.348444 -0.001365 1.572105 13 16 0 1.622938 0.000013 0.152789 14 6 0 0.682167 1.281752 -0.698787 15 1 0 0.792405 2.296143 -0.284320 16 1 0 0.982602 1.382579 -1.758105 17 6 0 0.682424 -1.280493 -0.700823 18 1 0 0.792916 -2.295538 -0.288020 19 1 0 0.982727 -1.379537 -1.760345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403704 0.000000 3 C 2.406348 1.390993 0.000000 4 C 2.789289 2.442913 1.425252 0.000000 5 C 2.433216 2.829662 2.442917 1.390986 0.000000 6 C 1.395992 2.433225 2.789294 2.406345 1.403699 7 H 1.089580 2.158318 3.391372 3.878051 3.417943 8 H 2.166984 1.087954 2.159804 3.434945 3.917593 9 H 3.418106 3.917595 3.434945 2.159794 1.087956 10 H 2.156954 3.417953 3.878050 3.391367 2.158315 11 O 6.001983 5.032399 3.781480 3.781431 5.032203 12 O 4.486794 3.857548 3.018032 3.017727 3.856817 13 S 4.600796 3.729871 2.517481 2.517355 3.729554 14 C 3.803514 2.570265 1.496038 2.426906 3.722375 15 H 4.094865 2.760004 2.184328 3.363819 4.539750 16 H 4.499840 3.246252 2.179425 2.947368 4.284285 17 C 4.247823 3.722467 2.426947 1.496036 2.570213 18 H 4.814470 4.539963 3.363922 2.184344 2.759920 19 H 4.909561 4.284089 2.947236 2.179418 3.246329 6 7 8 9 10 6 C 0.000000 7 H 2.156949 0.000000 8 H 3.418111 2.487580 0.000000 9 H 2.166983 4.314297 5.005510 0.000000 10 H 1.089580 2.482289 4.314302 2.487582 0.000000 11 O 6.001875 6.971300 5.446744 5.446408 6.971107 12 O 4.486426 5.330043 4.381468 4.380310 5.329443 13 S 4.600637 5.572776 4.269827 4.269321 5.572514 14 C 4.247740 4.694818 2.849888 4.576713 5.329249 15 H 4.814263 4.805837 2.632022 5.468916 5.873027 16 H 4.909693 5.392603 3.440984 5.066366 5.994805 17 C 3.803528 5.329367 4.576834 2.849764 4.694812 18 H 4.094928 5.873302 5.469184 2.631741 4.805859 19 H 4.499837 5.994652 5.066120 3.441172 5.392646 11 12 13 14 15 11 O 0.000000 12 O 2.458254 0.000000 13 S 1.441730 1.445616 0.000000 14 C 2.696851 2.692074 1.803632 0.000000 15 H 3.192338 3.005667 2.480536 1.101328 0.000000 16 H 2.885920 3.624836 2.443979 1.105705 1.744367 17 C 2.696891 2.691831 1.803585 2.562246 3.602485 18 H 3.192378 3.005313 2.480484 3.602499 4.591682 19 H 2.886073 3.624684 2.443995 2.880921 3.965539 16 17 18 19 16 H 0.000000 17 C 2.880955 0.000000 18 H 3.965560 1.101331 0.000000 19 H 2.762117 1.105703 1.744369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763246 0.7492872 0.6785136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8800346383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000259 -0.000001 0.000565 Rot= 1.000000 0.000000 0.000133 0.000000 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) = -0.824817236816E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473674 -0.000024721 -0.003208210 2 6 -0.000012444 0.000097456 0.000281267 3 6 0.001128835 0.000090334 0.004001446 4 6 0.001125949 -0.000102088 0.003998590 5 6 -0.000021283 -0.000100599 0.000273631 6 6 -0.001478580 0.000029690 -0.003211967 7 1 -0.000229655 -0.000011025 -0.000522185 8 1 -0.000020589 0.000006329 -0.000026337 9 1 -0.000022014 -0.000006514 -0.000027506 10 1 -0.000230414 0.000012002 -0.000522766 11 8 -0.000201397 0.000006717 -0.005840431 12 8 -0.000808168 0.000014505 -0.002604616 13 16 0.001890228 0.000001861 -0.004530805 14 6 0.000348515 0.002228807 0.004595761 15 1 -0.000029855 -0.000070640 0.000889648 16 1 -0.000141324 0.000761969 0.000488993 17 6 0.000347020 -0.002240102 0.004589074 18 1 -0.000029884 0.000068615 0.000889090 19 1 -0.000141266 -0.000762596 0.000487323 ------------------------------------------------------------------- Cartesian Forces: Max 0.005840431 RMS 0.001785558 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006360523 at pt 36 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 = 0.24409 NET REACTION COORDINATE UP TO THIS POINT = 5.86115 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923644 0.697389 0.367274 2 6 0 -1.817986 1.415020 -0.115430 3 6 0 -0.688999 0.713174 -0.523554 4 6 0 -0.688821 -0.712446 -0.524483 5 6 0 -1.817500 -1.415117 -0.116948 6 6 0 -2.923368 -0.698391 0.366613 7 1 0 -3.782197 1.240123 0.761649 8 1 0 -1.826828 2.502934 -0.116080 9 1 0 -1.825954 -2.503033 -0.118749 10 1 0 -3.781668 -1.241845 0.760548 11 8 0 3.010132 0.000552 -0.251293 12 8 0 1.348072 -0.001336 1.567442 13 16 0 1.625172 0.000015 0.148640 14 6 0 0.682817 1.287234 -0.686605 15 1 0 0.791389 2.295783 -0.256220 16 1 0 0.978614 1.405765 -1.745090 17 6 0 0.683071 -1.286005 -0.688656 18 1 0 0.791901 -2.295237 -0.259939 19 1 0 0.978741 -1.402740 -1.747375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403737 0.000000 3 C 2.405714 1.390598 0.000000 4 C 2.788781 2.443042 1.425621 0.000000 5 C 2.433250 2.830137 2.443044 1.390593 0.000000 6 C 1.395780 2.433258 2.788784 2.405712 1.403734 7 H 1.089589 2.158236 3.390766 3.877582 3.417932 8 H 2.167171 1.087950 2.159613 3.435189 3.918061 9 H 3.418164 3.918063 3.435189 2.159605 1.087951 10 H 2.156733 3.417940 3.877578 3.390763 2.158234 11 O 6.006489 5.032882 3.776974 3.776937 5.032714 12 O 4.491791 3.855133 3.005404 3.005123 3.854451 13 S 4.607153 3.731931 2.513131 2.513018 3.731639 14 C 3.803306 2.568382 1.495998 2.430307 3.725425 15 H 4.092075 2.757608 2.183499 3.363395 4.538334 16 H 4.493495 3.236796 2.180085 2.959230 4.292607 17 C 4.249380 3.725508 2.430340 1.495998 2.568342 18 H 4.811910 4.538546 3.363494 2.183517 2.757541 19 H 4.910284 4.292400 2.959086 2.180076 3.236883 6 7 8 9 10 6 C 0.000000 7 H 2.156728 0.000000 8 H 3.418168 2.487683 0.000000 9 H 2.167170 4.314302 5.005968 0.000000 10 H 1.089589 2.481967 4.314306 2.487685 0.000000 11 O 6.006393 6.978419 5.447603 5.447315 6.978246 12 O 4.491446 5.339493 4.380138 4.379061 5.338930 13 S 4.607006 5.581513 4.272117 4.271654 5.581269 14 C 4.249300 4.694253 2.846356 4.580668 5.331239 15 H 4.811696 4.802933 2.630136 5.467908 5.870390 16 H 4.910421 5.382983 3.424611 5.078316 5.995694 17 C 3.803326 5.331353 4.580774 2.846254 4.694256 18 H 4.092152 5.870671 5.468169 2.629882 4.802974 19 H 4.493496 5.995536 5.078054 3.424819 5.383034 11 12 13 14 15 11 O 0.000000 12 O 2.463786 0.000000 13 S 1.441548 1.445609 0.000000 14 C 2.694707 2.680244 1.800722 0.000000 15 H 3.192323 2.985364 2.475814 1.101903 0.000000 16 H 2.886714 3.617914 2.445482 1.105413 1.744683 17 C 2.694760 2.680034 1.800685 2.573239 3.609423 18 H 3.192377 2.985067 2.475775 3.609438 4.591021 19 H 2.886874 3.617783 2.445500 2.906676 3.992207 16 17 18 19 16 H 0.000000 17 C 2.906720 0.000000 18 H 3.992236 1.101904 0.000000 19 H 2.808506 1.105411 1.744685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842562 0.7496189 0.6772572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9339807039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000308 -0.000001 0.000526 Rot= 1.000000 0.000000 0.000138 0.000000 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) = -0.834083404985E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-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 6 -0.001625847 -0.000015587 -0.003072618 2 6 -0.000196164 0.000032042 0.000339980 3 6 0.000771814 0.000067417 0.003438074 4 6 0.000769621 -0.000077348 0.003435847 5 6 -0.000203611 -0.000034759 0.000332570 6 6 -0.001630153 0.000020050 -0.003076686 7 1 -0.000230141 -0.000009918 -0.000502211 8 1 -0.000022939 0.000001925 0.000009656 9 1 -0.000024145 -0.000002114 0.000008521 10 1 -0.000230803 0.000010796 -0.000502870 11 8 -0.000029346 0.000005094 -0.005417832 12 8 0.000414726 0.000012120 -0.001789093 13 16 0.002248841 0.000001825 -0.003363676 14 6 0.000160703 0.001752427 0.003929850 15 1 -0.000033970 -0.000072198 0.000726933 16 1 -0.000132325 0.000605678 0.000426226 17 6 0.000159908 -0.001761733 0.003925667 18 1 -0.000033966 0.000070579 0.000726672 19 1 -0.000132201 -0.000606298 0.000424991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417832 RMS 0.001557851 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 = 0.000000088 at pt 46 Maximum DWI gradient std dev = 0.006620424 at pt 36 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.10519 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929105 0.697298 0.357558 2 6 0 -1.818856 1.415124 -0.114324 3 6 0 -0.686948 0.713304 -0.513206 4 6 0 -0.686775 -0.712606 -0.514142 5 6 0 -1.818393 -1.415228 -0.115865 6 6 0 -2.928842 -0.698287 0.356883 7 1 0 -3.791690 1.240036 0.743042 8 1 0 -1.827807 2.503041 -0.115249 9 1 0 -1.826976 -2.503148 -0.117962 10 1 0 -3.791186 -1.241728 0.741915 11 8 0 3.010191 0.000563 -0.263939 12 8 0 1.350474 -0.001309 1.563921 13 16 0 1.627998 0.000017 0.145165 14 6 0 0.683056 1.292041 -0.674694 15 1 0 0.790185 2.295067 -0.230009 16 1 0 0.974344 1.426636 -1.732249 17 6 0 0.683308 -1.290839 -0.676756 18 1 0 0.790698 -2.294575 -0.233738 19 1 0 0.974475 -1.423631 -1.734571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403781 0.000000 3 C 2.405360 1.390278 0.000000 4 C 2.788501 2.443091 1.425911 0.000000 5 C 2.433224 2.830352 2.443092 1.390274 0.000000 6 C 1.395585 2.433231 2.788501 2.405360 1.403778 7 H 1.089594 2.158196 3.390433 3.877348 3.417902 8 H 2.167282 1.087954 2.159418 3.435324 3.918280 9 H 3.418137 3.918281 3.435324 2.159412 1.087955 10 H 2.156557 3.417908 3.877342 3.390431 2.158195 11 O 6.012232 5.034189 3.773455 3.773429 5.034045 12 O 4.500907 3.855833 2.996034 2.995776 3.855200 13 S 4.615030 3.735059 2.510220 2.510118 3.734791 14 C 3.803547 2.566852 1.495969 2.433274 3.728115 15 H 4.090382 2.755863 2.182681 3.362772 4.536959 16 H 4.487332 3.227968 2.180550 2.969757 4.299798 17 C 4.251121 3.728189 2.433298 1.495969 2.566823 18 H 4.810184 4.537168 3.362868 2.182700 2.755812 19 H 4.910527 4.299584 2.969604 2.180539 3.228062 6 7 8 9 10 6 C 0.000000 7 H 2.156553 0.000000 8 H 3.418141 2.487706 0.000000 9 H 2.167281 4.314261 5.006189 0.000000 10 H 1.089594 2.481764 4.314265 2.487707 0.000000 11 O 6.012148 6.986837 5.448920 5.448675 6.986685 12 O 4.500585 5.353190 4.380965 4.379968 5.352663 13 S 4.614894 5.591791 4.274989 4.274567 5.591565 14 C 4.251043 4.694255 2.843226 4.584067 5.333442 15 H 4.809967 4.801407 2.628746 5.466713 5.868775 16 H 4.910665 5.373729 3.409602 5.088862 5.995993 17 C 3.803572 5.333551 4.584159 2.843145 4.694267 18 H 4.090470 5.869059 5.466967 2.628521 4.801463 19 H 4.487336 5.995833 5.088588 3.409826 5.373788 11 12 13 14 15 11 O 0.000000 12 O 2.468955 0.000000 13 S 1.441466 1.445645 0.000000 14 C 2.692989 2.670131 1.798446 0.000000 15 H 3.192855 2.967399 2.471829 1.102399 0.000000 16 H 2.886917 3.611819 2.446873 1.105164 1.744938 17 C 2.693050 2.669950 1.798417 2.582881 3.615208 18 H 3.192917 2.967153 2.471800 3.615224 4.589644 19 H 2.887079 3.611706 2.446891 2.929698 4.015766 16 17 18 19 16 H 0.000000 17 C 2.929750 0.000000 18 H 4.015803 1.102399 0.000000 19 H 2.850267 1.105162 1.744941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919178 0.7493738 0.6756812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9508442778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000348 -0.000001 0.000473 Rot= 1.000000 0.000000 0.000141 0.000000 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) = -0.842215756170E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001714445 -0.000008730 -0.002939558 2 6 -0.000351350 -0.000010449 0.000346255 3 6 0.000485834 0.000050433 0.002990167 4 6 0.000484141 -0.000058726 0.002988392 5 6 -0.000357532 0.000008141 0.000339129 6 6 -0.001718181 0.000012700 -0.002943789 7 1 -0.000225115 -0.000009172 -0.000479886 8 1 -0.000028201 -0.000001100 0.000030459 9 1 -0.000029204 0.000000920 0.000029371 10 1 -0.000225688 0.000009952 -0.000480594 11 8 0.000036475 0.000003767 -0.005000248 12 8 0.001510039 0.000010100 -0.001127473 13 16 0.002385887 0.000001855 -0.002455131 14 6 0.000028217 0.001331159 0.003390905 15 1 -0.000032370 -0.000068958 0.000594331 16 1 -0.000122028 0.000473595 0.000367759 17 6 0.000027769 -0.001338952 0.003388700 18 1 -0.000032372 0.000067691 0.000594305 19 1 -0.000121872 -0.000474227 0.000366906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005000248 RMS 0.001394786 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 = 0.000000068 at pt 46 Maximum DWI gradient std dev = 0.006460668 at pt 47 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 6.34919 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935398 0.697216 0.347223 2 6 0 -1.820311 1.415129 -0.113149 3 6 0 -0.685560 0.713399 -0.503118 4 6 0 -0.685392 -0.712727 -0.504060 5 6 0 -1.819869 -1.415241 -0.114714 6 6 0 -2.935147 -0.698192 0.346533 7 1 0 -3.802071 1.240000 0.723358 8 1 0 -1.829137 2.503058 -0.113728 9 1 0 -1.828346 -2.503173 -0.116486 10 1 0 -3.801592 -1.241664 0.722201 11 8 0 3.010348 0.000572 -0.276942 12 8 0 1.355842 -0.001285 1.561599 13 16 0 1.631227 0.000020 0.142378 14 6 0 0.682918 1.296060 -0.663194 15 1 0 0.788918 2.294056 -0.206060 16 1 0 0.969886 1.444800 -1.719839 17 6 0 0.683169 -1.294885 -0.665260 18 1 0 0.789430 -2.293613 -0.209789 19 1 0 0.970023 -1.441818 -1.722189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.405227 1.390023 0.000000 4 C 2.788396 2.443078 1.426127 0.000000 5 C 2.433160 2.830371 2.443077 1.390019 0.000000 6 C 1.395408 2.433165 2.788394 2.405228 1.403836 7 H 1.089594 2.158190 3.390310 3.877292 3.417865 8 H 2.167338 1.087965 2.159230 3.435374 3.918311 9 H 3.418052 3.918312 3.435372 2.159226 1.087966 10 H 2.156422 3.417869 3.877284 3.390309 2.158190 11 O 6.018870 5.036177 3.770811 3.770792 5.036054 12 O 4.514128 3.859916 2.990176 2.989939 3.859331 13 S 4.624079 3.739110 2.508600 2.508508 3.738867 14 C 3.804178 2.565713 1.495944 2.435738 3.730406 15 H 4.089810 2.754854 2.181927 3.362015 4.535747 16 H 4.481392 3.219866 2.180793 2.978757 4.305694 17 C 4.252954 3.730472 2.435757 1.495945 2.565694 18 H 4.809331 4.535951 3.362106 2.181947 2.754817 19 H 4.910219 4.305476 2.978598 2.180782 3.219965 6 7 8 9 10 6 C 0.000000 7 H 2.156419 0.000000 8 H 3.418055 2.487669 0.000000 9 H 2.167338 4.314195 5.006232 0.000000 10 H 1.089594 2.481664 4.314197 2.487670 0.000000 11 O 6.018797 6.996131 5.450661 5.450454 6.995997 12 O 4.513829 5.370987 4.384352 4.383431 5.370498 13 S 4.623954 5.603197 4.278424 4.278041 5.602990 14 C 4.252880 4.694763 2.840630 4.586885 5.335746 15 H 4.809113 4.801253 2.628007 5.465483 5.868199 16 H 4.910356 5.364955 3.396180 5.097778 5.995637 17 C 3.804206 5.335849 4.586965 2.840568 4.694781 18 H 4.089907 5.868481 5.465728 2.627808 4.801321 19 H 4.481400 5.995476 5.097499 3.396414 5.365018 11 12 13 14 15 11 O 0.000000 12 O 2.473384 0.000000 13 S 1.441460 1.445693 0.000000 14 C 2.691544 2.661885 1.796651 0.000000 15 H 3.193721 2.952052 2.468501 1.102817 0.000000 16 H 2.886387 3.606655 2.447982 1.104977 1.745140 17 C 2.691609 2.661727 1.796627 2.590945 3.619744 18 H 3.193787 2.951848 2.468480 3.619761 4.587671 19 H 2.886547 3.606558 2.447999 2.949555 4.035865 16 17 18 19 16 H 0.000000 17 C 2.949613 0.000000 18 H 4.035907 1.102816 0.000000 19 H 2.886620 1.104976 1.745142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992212 0.7485933 0.6738419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9336745889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000379 -0.000001 0.000408 Rot= 1.000000 0.000000 0.000142 0.000000 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) = -0.849521914025E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001746901 -0.000003321 -0.002811134 2 6 -0.000474217 -0.000034845 0.000316067 3 6 0.000266667 0.000037232 0.002642572 4 6 0.000265351 -0.000044130 0.002641084 5 6 -0.000479342 0.000032927 0.000309275 6 6 -0.001750146 0.000006832 -0.002815385 7 1 -0.000216683 -0.000008689 -0.000456928 8 1 -0.000034784 -0.000003054 0.000038792 9 1 -0.000035607 0.000002884 0.000037755 10 1 -0.000217167 0.000009387 -0.000457656 11 8 0.000037039 0.000002771 -0.004628545 12 8 0.002412244 0.000008462 -0.000610478 13 16 0.002398647 0.000001808 -0.001753074 14 6 -0.000070581 0.000993915 0.002967262 15 1 -0.000029751 -0.000061850 0.000490881 16 1 -0.000112142 0.000368964 0.000316246 17 6 -0.000070868 -0.001000560 0.002966533 18 1 -0.000029778 0.000060873 0.000491032 19 1 -0.000111980 -0.000369603 0.000315701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628545 RMS 0.001285912 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005914510 at pt 47 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.59322 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942266 0.697144 0.336503 2 6 0 -1.822296 1.415071 -0.112039 3 6 0 -0.684782 0.713460 -0.493367 4 6 0 -0.684619 -0.712813 -0.494315 5 6 0 -1.821873 -1.415190 -0.113631 6 6 0 -2.942027 -0.698107 0.335796 7 1 0 -3.812971 1.240002 0.703089 8 1 0 -1.830873 2.503017 -0.111909 9 1 0 -1.830118 -2.503139 -0.114713 10 1 0 -3.812516 -1.241638 0.701899 11 8 0 3.010474 0.000579 -0.290057 12 8 0 1.363981 -0.001262 1.560408 13 16 0 1.634690 0.000022 0.140246 14 6 0 0.682444 1.299310 -0.652189 15 1 0 0.787625 2.292853 -0.184452 16 1 0 0.965337 1.460253 -1.708022 17 6 0 0.682694 -1.298160 -0.654257 18 1 0 0.788136 -2.292451 -0.188174 19 1 0 0.965480 -1.457297 -1.710391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403902 0.000000 3 C 2.405241 1.389823 0.000000 4 C 2.788406 2.443017 1.426273 0.000000 5 C 2.433076 2.830261 2.443015 1.389820 0.000000 6 C 1.395251 2.433079 2.788402 2.405243 1.403901 7 H 1.089591 2.158210 3.390328 3.877351 3.417828 8 H 2.167359 1.087979 2.159062 3.435359 3.918217 9 H 3.417935 3.918218 3.435357 2.159058 1.087981 10 H 2.156322 3.417831 3.877342 3.390328 2.158210 11 O 6.026019 5.038666 3.768880 3.768867 5.038562 12 O 4.530947 3.867227 2.987683 2.987466 3.866687 13 S 4.633900 3.743897 2.508069 2.507986 3.743676 14 C 3.805081 2.564934 1.495912 2.437709 3.732313 15 H 4.090205 2.754530 2.181260 3.361182 4.534764 16 H 4.475688 3.212491 2.180821 2.986244 4.310312 17 C 4.254783 3.732372 2.437722 1.495914 2.564923 18 H 4.809248 4.534961 3.361269 2.181281 2.754504 19 H 4.909366 4.310096 2.986084 2.180808 3.212593 6 7 8 9 10 6 C 0.000000 7 H 2.156320 0.000000 8 H 3.417937 2.487597 0.000000 9 H 2.167358 4.314118 5.006156 0.000000 10 H 1.089591 2.481640 4.314119 2.487597 0.000000 11 O 6.025954 7.005849 5.452759 5.452585 7.005731 12 O 4.530671 5.392270 4.390347 4.389498 5.391817 13 S 4.633785 5.615279 4.282370 4.282022 5.615089 14 C 4.254713 4.695642 2.838587 4.589169 5.338037 15 H 4.809034 4.802262 2.627920 5.464337 5.868521 16 H 4.909501 5.356696 3.384335 5.105063 5.994648 17 C 3.805111 5.338133 4.589238 2.838540 4.695665 18 H 4.090305 5.868796 5.464571 2.627744 4.802337 19 H 4.475697 5.994490 5.104784 3.384574 5.356762 11 12 13 14 15 11 O 0.000000 12 O 2.476926 0.000000 13 S 1.441507 1.445733 0.000000 14 C 2.690273 2.655479 1.795237 0.000000 15 H 3.194798 2.939335 2.465770 1.103163 0.000000 16 H 2.885110 3.602440 2.448755 1.104859 1.745299 17 C 2.690339 2.655341 1.795218 2.597471 3.623134 18 H 3.194864 2.939164 2.465755 3.623152 4.585306 19 H 2.885264 3.602356 2.448771 2.966275 4.052623 16 17 18 19 16 H 0.000000 17 C 2.966336 0.000000 18 H 4.052669 1.103162 0.000000 19 H 2.917551 1.104859 1.745302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060632 0.7473662 0.6718137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8875359218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000401 -0.000001 0.000340 Rot= 1.000000 0.000000 0.000141 0.000000 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) = -0.856255923981E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001737428 0.000000719 -0.002689125 2 6 -0.000564971 -0.000046980 0.000264949 3 6 0.000105230 0.000026827 0.002375047 4 6 0.000104179 -0.000032601 0.002373761 5 6 -0.000569236 0.000045404 0.000258508 6 6 -0.001740247 0.000002410 -0.002693288 7 1 -0.000206644 -0.000008267 -0.000434286 8 1 -0.000041215 -0.000004146 0.000038768 9 1 -0.000041892 0.000003990 0.000037787 10 1 -0.000207050 0.000008896 -0.000435009 11 8 0.000001108 0.000002080 -0.004320052 12 8 0.003099795 0.000007167 -0.000226929 13 16 0.002347535 0.000001688 -0.001219422 14 6 -0.000143514 0.000740567 0.002646692 15 1 -0.000027733 -0.000053701 0.000413562 16 1 -0.000103270 0.000290401 0.000274263 17 6 -0.000143750 -0.000746354 0.002646993 18 1 -0.000027788 0.000052941 0.000413833 19 1 -0.000103112 -0.000291039 0.000273948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320052 RMS 0.001215799 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005203725 at pt 47 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 6.83733 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949460 0.697083 0.325608 2 6 0 -1.824716 1.414976 -0.111094 3 6 0 -0.684518 0.713491 -0.483989 4 6 0 -0.684358 -0.712866 -0.484942 5 6 0 -1.824309 -1.415101 -0.112712 6 6 0 -2.949231 -0.698034 0.324884 7 1 0 -3.824060 1.240027 0.682653 8 1 0 -1.833004 2.502939 -0.110109 9 1 0 -1.832280 -2.503067 -0.112960 10 1 0 -3.823626 -1.241637 0.681430 11 8 0 3.010475 0.000585 -0.303129 12 8 0 1.374438 -0.001241 1.560173 13 16 0 1.638258 0.000025 0.138693 14 6 0 0.681691 1.301900 -0.641669 15 1 0 0.786308 2.291542 -0.164946 16 1 0 0.960783 1.473320 -1.696808 17 6 0 0.681940 -1.300772 -0.643734 18 1 0 0.786817 -2.291175 -0.168654 19 1 0 0.960934 -1.470394 -1.699188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405344 1.389670 0.000000 4 C 2.788482 2.442927 1.426357 0.000000 5 C 2.432984 2.830078 2.442924 1.389668 0.000000 6 C 1.395117 2.432986 2.788477 2.405346 1.403968 7 H 1.089585 2.158244 3.390431 3.877473 3.417794 8 H 2.167357 1.087995 2.158919 3.435300 3.918051 9 H 3.417806 3.918052 3.435298 2.158916 1.087996 10 H 2.156249 3.417796 3.877464 3.390431 2.158244 11 O 6.033345 5.041473 3.767482 3.767474 5.041385 12 O 4.550594 3.877292 2.988100 2.987899 3.876793 13 S 4.644134 3.749222 2.508397 2.508322 3.749020 14 C 3.806138 2.564443 1.495866 2.439249 3.733889 15 H 4.091321 2.754762 2.180679 3.360316 4.534011 16 H 4.470202 3.205759 2.180661 2.992410 4.313823 17 C 4.256538 3.733941 2.439259 1.495867 2.564437 18 H 4.809755 4.534200 3.360399 2.180700 2.754743 19 H 4.908048 4.313612 2.992252 2.180649 3.205861 6 7 8 9 10 6 C 0.000000 7 H 2.156248 0.000000 8 H 3.417807 2.487513 0.000000 9 H 2.167357 4.314041 5.006007 0.000000 10 H 1.089585 2.481665 4.314042 2.487513 0.000000 11 O 6.033288 7.015615 5.455119 5.454972 7.015512 12 O 4.550338 5.416195 4.398686 4.397903 5.415777 13 S 4.644029 5.627647 4.286740 4.286424 5.627474 14 C 4.256472 4.696749 2.837030 4.591009 5.340229 15 H 4.809548 4.804124 2.628401 5.463331 5.869514 16 H 4.908179 5.348923 3.373866 5.110913 5.993127 17 C 3.806169 5.340318 4.591069 2.836994 4.696773 18 H 4.091422 5.869778 5.463553 2.628244 4.804201 19 H 4.470213 5.992972 5.110639 3.374104 5.348989 11 12 13 14 15 11 O 0.000000 12 O 2.479620 0.000000 13 S 1.441592 1.445755 0.000000 14 C 2.689102 2.650695 1.794119 0.000000 15 H 3.196013 2.928957 2.463547 1.103449 0.000000 16 H 2.883146 3.599078 2.449211 1.104805 1.745430 17 C 2.689167 2.650573 1.794104 2.602673 3.625583 18 H 3.196076 2.928812 2.463536 3.625601 4.582719 19 H 2.883293 3.599004 2.449226 2.980258 4.066516 16 17 18 19 16 H 0.000000 17 C 2.980320 0.000000 18 H 4.066564 1.103448 0.000000 19 H 2.943715 1.104805 1.745433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124000 0.7458028 0.6696691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8188256954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000413 -0.000001 0.000278 Rot= 1.000000 0.000000 0.000139 0.000000 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) = -0.862597994338E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001700204 0.000003689 -0.002574968 2 6 -0.000627215 -0.000052005 0.000205688 3 6 -0.000009842 0.000018615 0.002167410 4 6 -0.000010721 -0.000023521 0.002166274 5 6 -0.000630804 0.000050700 0.000199599 6 6 -0.001702651 -0.000000847 -0.002578974 7 1 -0.000196141 -0.000007797 -0.000412616 8 1 -0.000046596 -0.000004626 0.000034158 9 1 -0.000047159 0.000004493 0.000033232 10 1 -0.000196488 0.000008367 -0.000413314 11 8 -0.000053043 0.000001628 -0.004073316 12 8 0.003588296 0.000006162 0.000043643 13 16 0.002267633 0.000001532 -0.000821067 14 6 -0.000195293 0.000558438 0.002411377 15 1 -0.000026632 -0.000046681 0.000357647 16 1 -0.000095529 0.000233755 0.000242517 17 6 -0.000195522 -0.000563590 0.002412356 18 1 -0.000026709 0.000046075 0.000357992 19 1 -0.000095379 -0.000234387 0.000242361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073316 RMS 0.001169065 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004567645 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.08153 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956786 0.697033 0.314682 2 6 0 -1.827465 1.414862 -0.110362 3 6 0 -0.684655 0.713497 -0.474976 4 6 0 -0.684499 -0.712892 -0.475933 5 6 0 -1.827073 -1.414992 -0.112005 6 6 0 -2.956567 -0.697972 0.313942 7 1 0 -3.835101 1.240067 0.662328 8 1 0 -1.835475 2.502840 -0.108522 9 1 0 -1.834779 -2.502975 -0.111420 10 1 0 -3.834686 -1.241652 0.661070 11 8 0 3.010295 0.000589 -0.316096 12 8 0 1.386687 -0.001222 1.560678 13 16 0 1.641848 0.000027 0.137616 14 6 0 0.680721 1.303971 -0.631549 15 1 0 0.784953 2.290171 -0.147116 16 1 0 0.956290 1.484498 -1.686094 17 6 0 0.680969 -1.302865 -0.633608 18 1 0 0.785457 -2.289834 -0.150806 19 1 0 0.956449 -1.481602 -1.688481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405495 1.389557 0.000000 4 C 2.788593 2.442816 1.426389 0.000000 5 C 2.432892 2.829855 2.442813 1.389556 0.000000 6 C 1.395005 2.432893 2.788587 2.405498 1.404032 7 H 1.089578 2.158287 3.390581 3.877625 3.417763 8 H 2.167344 1.088009 2.158801 3.435210 3.917843 9 H 3.417677 3.917844 3.435207 2.158799 1.088010 10 H 2.156199 3.417764 3.877616 3.390582 2.158287 11 O 6.040610 5.044444 3.766449 3.766444 5.044368 12 O 4.572289 3.889530 2.990848 2.990663 3.889071 13 S 4.654525 3.754914 2.509367 2.509299 3.754731 14 C 3.807254 2.564163 1.495803 2.440446 3.735200 15 H 4.092915 2.755403 2.180169 3.359433 4.533447 16 H 4.464904 3.199543 2.180356 2.997532 4.316469 17 C 4.258181 3.735247 2.440453 1.495805 2.564160 18 H 4.810659 4.533627 3.359512 2.180190 2.755389 19 H 4.906375 4.316264 2.997378 2.180343 3.199642 6 7 8 9 10 6 C 0.000000 7 H 2.156197 0.000000 8 H 3.417678 2.487430 0.000000 9 H 2.167343 4.313970 5.005816 0.000000 10 H 1.089578 2.481719 4.313970 2.487430 0.000000 11 O 6.040561 7.025173 5.457640 5.457515 7.025083 12 O 4.572053 5.441957 4.408956 4.408233 5.441572 13 S 4.654429 5.640034 4.291437 4.291150 5.639876 14 C 4.258121 4.697962 2.835857 4.592506 5.342281 15 H 4.810461 4.806539 2.629327 5.462464 5.870946 16 H 4.906502 5.341560 3.364477 5.115623 5.991204 17 C 3.807285 5.342363 4.592559 2.835830 4.697987 18 H 4.093014 5.871196 5.462674 2.629185 4.806616 19 H 4.464915 5.991054 5.115358 3.364710 5.341624 11 12 13 14 15 11 O 0.000000 12 O 2.481610 0.000000 13 S 1.441701 1.445757 0.000000 14 C 2.687979 2.647221 1.793223 0.000000 15 H 3.197324 2.920467 2.461727 1.103689 0.000000 16 H 2.880593 3.596406 2.449400 1.104804 1.745542 17 C 2.688041 2.647112 1.793210 2.606837 3.627312 18 H 3.197384 2.920342 2.461719 3.627330 4.580007 19 H 2.880732 3.596340 2.449414 2.992081 4.078171 16 17 18 19 16 H 0.000000 17 C 2.992142 0.000000 18 H 4.078220 1.103687 0.000000 19 H 2.966101 1.104804 1.745544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182495 0.7440069 0.6674654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7337946461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000419 0.000000 0.000230 Rot= 1.000000 0.000000 0.000136 0.000000 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) = -0.868660083064E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646207 0.000005827 -0.002469299 2 6 -0.000666088 -0.000053446 0.000146740 3 6 -0.000089876 0.000012254 0.002003040 4 6 -0.000090622 -0.000016505 0.002002006 5 6 -0.000669147 0.000052376 0.000141013 6 6 -0.001648359 -0.000003199 -0.002473103 7 1 -0.000185702 -0.000007284 -0.000392363 8 1 -0.000050600 -0.000004752 0.000027621 9 1 -0.000051074 0.000004637 0.000026748 10 1 -0.000185997 0.000007809 -0.000393028 11 8 -0.000114860 0.000001352 -0.003877246 12 8 0.003912774 0.000005384 0.000225658 13 16 0.002176962 0.000001353 -0.000527819 14 6 -0.000230427 0.000431366 0.002241276 15 1 -0.000026298 -0.000041552 0.000318069 16 1 -0.000088786 0.000194055 0.000219810 17 6 -0.000230656 -0.000436054 0.002242664 18 1 -0.000026390 0.000041052 0.000318457 19 1 -0.000088645 -0.000194673 0.000219756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912774 RMS 0.001134436 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 47 Maximum DWI gradient std dev = 0.004106373 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.32579 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964117 0.696993 0.303805 2 6 0 -1.830453 1.414738 -0.109856 3 6 0 -0.685095 0.713483 -0.466291 4 6 0 -0.684941 -0.712895 -0.467252 5 6 0 -1.830074 -1.414872 -0.111524 6 6 0 -2.963907 -0.697920 0.303047 7 1 0 -3.845954 1.240114 0.642253 8 1 0 -1.838219 2.502730 -0.107240 9 1 0 -1.837547 -2.502870 -0.110183 10 1 0 -3.845558 -1.241676 0.640962 11 8 0 3.009902 0.000594 -0.328956 12 8 0 1.400262 -0.001205 1.561720 13 16 0 1.645413 0.000030 0.136915 14 6 0 0.679590 1.305661 -0.621717 15 1 0 0.783542 2.288759 -0.130503 16 1 0 0.951899 1.494289 -1.675732 17 6 0 0.679837 -1.304574 -0.623770 18 1 0 0.784042 -2.288450 -0.134171 19 1 0 0.952065 -1.491424 -1.678122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405673 1.389478 0.000000 4 C 2.788719 2.442693 1.426378 0.000000 5 C 2.432802 2.829610 2.442689 1.389476 0.000000 6 C 1.394913 2.432803 2.788713 2.405675 1.404089 7 H 1.089571 2.158334 3.390758 3.877789 3.417734 8 H 2.167324 1.088023 2.158707 3.435099 3.917613 9 H 3.417552 3.917614 3.435096 2.158705 1.088024 10 H 2.156165 3.417734 3.877780 3.390759 2.158334 11 O 6.047666 5.047459 3.765644 3.765642 5.047394 12 O 4.595393 3.903406 2.995383 2.995213 3.902982 13 S 4.664909 3.760843 2.510805 2.510743 3.760675 14 C 3.808368 2.564023 1.495726 2.441387 3.736309 15 H 4.094789 2.756322 2.179712 3.358537 4.533016 16 H 4.459757 3.193710 2.179944 3.001888 4.318488 17 C 4.259703 3.736351 2.441392 1.495728 2.564023 18 H 4.811797 4.533186 3.358611 2.179731 2.756311 19 H 4.904456 4.318292 3.001740 2.179932 3.193805 6 7 8 9 10 6 C 0.000000 7 H 2.156164 0.000000 8 H 3.417553 2.487356 0.000000 9 H 2.167323 4.313906 5.005601 0.000000 10 H 1.089571 2.481791 4.313907 2.487355 0.000000 11 O 6.047623 7.034374 5.460231 5.460124 7.034295 12 O 4.595176 5.468919 4.420733 4.420067 5.468564 13 S 4.664822 5.652282 4.296372 4.296111 5.652137 14 C 4.259647 4.699198 2.834965 4.593751 5.344178 15 H 4.811610 4.809266 2.630581 5.461706 5.872623 16 H 4.904578 5.334516 3.355873 5.119495 5.989004 17 C 3.808397 5.344253 4.593798 2.834944 4.699223 18 H 4.094883 5.872858 5.461903 2.630453 4.809341 19 H 4.459767 5.988859 5.119241 3.356098 5.334577 11 12 13 14 15 11 O 0.000000 12 O 2.483062 0.000000 13 S 1.441827 1.445742 0.000000 14 C 2.686869 2.644743 1.792487 0.000000 15 H 3.198712 2.913400 2.460206 1.103893 0.000000 16 H 2.877552 3.594249 2.449380 1.104844 1.745640 17 C 2.686928 2.644645 1.792475 2.610236 3.628513 18 H 3.198768 2.913290 2.460200 3.628532 4.577210 19 H 2.877683 3.594191 2.449392 3.002319 4.088191 16 17 18 19 16 H 0.000000 17 C 3.002379 0.000000 18 H 4.088239 1.103892 0.000000 19 H 2.985714 1.104844 1.745642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236638 0.7420614 0.6652422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6376232466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000419 0.000000 0.000195 Rot= 1.000000 0.000000 0.000133 0.000000 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) = -0.874505562044E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001582878 0.000007407 -0.002371979 2 6 -0.000686863 -0.000053313 0.000092713 3 6 -0.000144433 0.000007396 0.001869599 4 6 -0.000145079 -0.000011156 0.001868658 5 6 -0.000689510 0.000052430 0.000087336 6 6 -0.001584776 -0.000004931 -0.002375567 7 1 -0.000175522 -0.000006780 -0.000373735 8 1 -0.000053249 -0.000004707 0.000020727 9 1 -0.000053653 0.000004612 0.000019910 10 1 -0.000175777 0.000007270 -0.000374362 11 8 -0.000178760 0.000001190 -0.003718620 12 8 0.004111672 0.000004771 0.000341856 13 16 0.002083837 0.000001186 -0.000313950 14 6 -0.000253085 0.000344406 0.002118237 15 1 -0.000026473 -0.000038180 0.000290369 16 1 -0.000082848 0.000166748 0.000204091 17 6 -0.000253313 -0.000348749 0.002119843 18 1 -0.000026575 0.000037749 0.000290776 19 1 -0.000082716 -0.000167349 0.000204098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111672 RMS 0.001105268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003808324 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57010 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971378 0.696961 0.293008 2 6 0 -1.833605 1.414607 -0.109565 3 6 0 -0.685757 0.713452 -0.457889 4 6 0 -0.685606 -0.712880 -0.458855 5 6 0 -1.833239 -1.414746 -0.111258 6 6 0 -2.971175 -0.697877 0.292234 7 1 0 -3.856548 1.240167 0.622478 8 1 0 -1.841170 2.502612 -0.106287 9 1 0 -1.840520 -2.502756 -0.109273 10 1 0 -3.856168 -1.241706 0.621154 11 8 0 3.009280 0.000598 -0.341730 12 8 0 1.414798 -0.001190 1.563130 13 16 0 1.648929 0.000031 0.136502 14 6 0 0.678341 1.307081 -0.612067 15 1 0 0.782064 2.287310 -0.114704 16 1 0 0.947630 1.503123 -1.665578 17 6 0 0.678587 -1.306015 -0.614112 18 1 0 0.782558 -2.287026 -0.118349 19 1 0 0.947804 -1.500289 -1.667968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405863 1.389426 0.000000 4 C 2.788853 2.442562 1.426333 0.000000 5 C 2.432714 2.829353 2.442559 1.389424 0.000000 6 C 1.394838 2.432714 2.788848 2.405866 1.404139 7 H 1.089564 2.158382 3.390949 3.877957 3.417705 8 H 2.167298 1.088036 2.158633 3.434971 3.917369 9 H 3.417435 3.917370 3.434968 2.158632 1.088037 10 H 2.156145 3.417705 3.877948 3.390950 2.158382 11 O 6.054426 5.050432 3.764964 3.764963 5.050376 12 O 4.619433 3.918483 3.001260 3.001103 3.918093 13 S 4.675194 3.766911 2.512575 2.512518 3.766759 14 C 3.809442 2.563970 1.495637 2.442144 3.737269 15 H 4.096799 2.757420 2.179290 3.357623 4.532663 16 H 4.454725 3.188147 2.179460 3.005713 4.320081 17 C 4.261105 3.737307 2.442148 1.495639 2.563972 18 H 4.813047 4.532822 3.357693 2.179308 2.757411 19 H 4.902379 4.319893 3.005572 2.179448 3.188238 6 7 8 9 10 6 C 0.000000 7 H 2.156145 0.000000 8 H 3.417435 2.487291 0.000000 9 H 2.167298 4.313850 5.005370 0.000000 10 H 1.089564 2.481873 4.313851 2.487290 0.000000 11 O 6.054389 7.043140 5.462818 5.462726 7.043071 12 O 4.619232 5.496624 4.433656 4.433042 5.496297 13 S 4.675114 5.664308 4.301471 4.301233 5.664177 14 C 4.261055 4.700404 2.834262 4.594815 5.345926 15 H 4.812873 4.812137 2.632068 5.461017 5.874405 16 H 4.902496 5.327708 3.347801 5.122785 5.986627 17 C 3.809470 5.345993 4.594856 2.834246 4.700428 18 H 4.096888 5.874625 5.461202 2.631950 4.812208 19 H 4.454734 5.986488 5.122543 3.348017 5.327766 11 12 13 14 15 11 O 0.000000 12 O 2.484123 0.000000 13 S 1.441964 1.445713 0.000000 14 C 2.685751 2.642995 1.791864 0.000000 15 H 3.200169 2.907354 2.458902 1.104073 0.000000 16 H 2.874118 3.592458 2.449203 1.104913 1.745729 17 C 2.685807 2.642906 1.791854 2.613097 3.629338 18 H 3.200220 2.907257 2.458898 3.629356 4.574337 19 H 2.874240 3.592405 2.449214 3.011456 4.097073 16 17 18 19 16 H 0.000000 17 C 3.011514 0.000000 18 H 4.097119 1.104071 0.000000 19 H 3.003413 1.104913 1.745731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287036 0.7400273 0.6630246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5342236909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000417 0.000000 0.000172 Rot= 1.000000 0.000000 0.000131 0.000000 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) = -0.880168698622E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514979 0.000008579 -0.002282372 2 6 -0.000694079 -0.000052574 0.000045516 3 6 -0.000180869 0.000003749 0.001758451 4 6 -0.000181443 -0.000007142 0.001757583 5 6 -0.000696390 0.000051844 0.000040485 6 6 -0.001516663 -0.000006206 -0.002285738 7 1 -0.000165678 -0.000006321 -0.000356727 8 1 -0.000054724 -0.000004596 0.000014287 9 1 -0.000055074 0.000004516 0.000013522 10 1 -0.000165901 0.000006783 -0.000357314 11 8 -0.000241818 0.000001103 -0.003585939 12 8 0.004218514 0.000004277 0.000410685 13 16 0.001991722 0.000001033 -0.000158839 14 6 -0.000266736 0.000285577 0.002027766 15 1 -0.000026917 -0.000036141 0.000271007 16 1 -0.000077557 0.000148183 0.000193353 17 6 -0.000266957 -0.000289657 0.002029463 18 1 -0.000027021 0.000035757 0.000271417 19 1 -0.000077431 -0.000148765 0.000193394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218514 RMS 0.001078199 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003627135 at pt 71 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 7.81443 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978523 0.696937 0.282299 2 6 0 -1.836867 1.414473 -0.109472 3 6 0 -0.686581 0.713408 -0.449727 4 6 0 -0.686432 -0.712851 -0.450696 5 6 0 -1.836511 -1.414615 -0.111188 6 6 0 -2.978328 -0.697842 0.281510 7 1 0 -3.866851 1.240222 0.603003 8 1 0 -1.844270 2.502490 -0.105649 9 1 0 -1.843640 -2.502638 -0.108678 10 1 0 -3.866486 -1.241739 0.601647 11 8 0 3.008422 0.000602 -0.354446 12 8 0 1.430025 -0.001175 1.564780 13 16 0 1.652385 0.000033 0.136309 14 6 0 0.677007 1.308320 -0.602512 15 1 0 0.780511 2.285818 -0.099402 16 1 0 0.943491 1.511331 -1.655510 17 6 0 0.677252 -1.307272 -0.604548 18 1 0 0.781000 -2.285557 -0.103025 19 1 0 0.943671 -1.508529 -1.657899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406062 1.389396 0.000000 4 C 2.788991 2.442426 1.426260 0.000000 5 C 2.432627 2.829088 2.442423 1.389395 0.000000 6 C 1.394778 2.432627 2.788985 2.406063 1.404181 7 H 1.089558 2.158430 3.391149 3.878124 3.417676 8 H 2.167269 1.088049 2.158575 3.434832 3.917116 9 H 3.417323 3.917117 3.434829 2.158574 1.088049 10 H 2.156136 3.417676 3.878116 3.391149 2.158430 11 O 6.060845 5.053303 3.764336 3.764336 5.053255 12 O 4.644073 3.934432 3.008137 3.007992 3.934073 13 S 4.685328 3.773053 2.514578 2.514527 3.772914 14 C 3.810456 2.563965 1.495538 2.442774 3.738120 15 H 4.098851 2.758625 2.178889 3.356687 4.532344 16 H 4.449779 3.182766 2.178928 3.009188 4.321400 17 C 4.262399 3.738153 2.442777 1.495540 2.563967 18 H 4.814329 4.532493 3.356753 2.178907 2.758618 19 H 4.900210 4.321222 3.009055 2.178917 3.182852 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417324 2.487235 0.000000 9 H 2.167269 4.313801 5.005129 0.000000 10 H 1.089558 2.481962 4.313801 2.487234 0.000000 11 O 6.060812 7.051436 5.465343 5.465264 7.051375 12 O 4.643889 5.524760 4.447435 4.446870 5.524459 13 S 4.685256 5.676076 4.306673 4.306457 5.675956 14 C 4.262353 4.701547 2.833682 4.595751 5.347535 15 H 4.814166 4.815041 2.633717 5.460363 5.876199 16 H 4.900322 5.321068 3.340071 5.125693 5.984148 17 C 3.810482 5.347595 4.595787 2.833669 4.701570 18 H 4.098934 5.876403 5.460536 2.633608 4.815106 19 H 4.449787 5.984015 5.125463 3.340276 5.321122 11 12 13 14 15 11 O 0.000000 12 O 2.484908 0.000000 13 S 1.442109 1.445675 0.000000 14 C 2.684616 2.641773 1.791322 0.000000 15 H 3.201694 2.902018 2.457750 1.104235 0.000000 16 H 2.870368 3.590913 2.448911 1.105003 1.745813 17 C 2.684668 2.641692 1.791313 2.615593 3.629894 18 H 3.201741 2.901931 2.457746 3.629911 4.571376 19 H 2.870481 3.590865 2.448922 3.019866 4.105192 16 17 18 19 16 H 0.000000 17 C 3.019922 0.000000 18 H 4.105237 1.104233 0.000000 19 H 3.019861 1.105003 1.745814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334250 0.7379471 0.6608281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264140261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885667920912E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445432 0.000009499 -0.002199583 2 6 -0.000691416 -0.000051637 0.000005554 3 6 -0.000204580 0.000001036 0.001663634 4 6 -0.000205093 -0.000004149 0.001662834 5 6 -0.000693453 0.000051032 0.000000864 6 6 -0.001446932 -0.000007200 -0.002202730 7 1 -0.000156223 -0.000005919 -0.000341235 8 1 -0.000055250 -0.000004472 0.000008626 9 1 -0.000055557 0.000004408 0.000007912 10 1 -0.000156418 0.000006360 -0.000341783 11 8 -0.000302597 0.000001062 -0.003470441 12 8 0.004259553 0.000003870 0.000446039 13 16 0.001902056 0.000000899 -0.000046764 14 6 -0.000273977 0.000246049 0.001959125 15 1 -0.000027471 -0.000035050 0.000257323 16 1 -0.000072784 0.000135602 0.000186006 17 6 -0.000274186 -0.000249920 0.001960829 18 1 -0.000027574 0.000034697 0.000257727 19 1 -0.000072667 -0.000136165 0.000186063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259553 RMS 0.001051736 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003527194 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.05878 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985530 0.696919 0.271674 2 6 0 -1.840195 1.414336 -0.109553 3 6 0 -0.687523 0.713354 -0.441763 4 6 0 -0.687375 -0.712811 -0.442737 5 6 0 -1.839849 -1.414481 -0.111291 6 6 0 -2.985342 -0.697812 0.270870 7 1 0 -3.876854 1.240280 0.583803 8 1 0 -1.847473 2.502364 -0.105298 9 1 0 -1.846860 -2.502515 -0.108367 10 1 0 -3.876503 -1.241774 0.582417 11 8 0 3.007326 0.000606 -0.367127 12 8 0 1.445750 -0.001162 1.566574 13 16 0 1.655776 0.000035 0.136282 14 6 0 0.675611 1.309438 -0.592985 15 1 0 0.778882 2.284276 -0.084367 16 1 0 0.939480 1.519156 -1.645438 17 6 0 0.675855 -1.308409 -0.595013 18 1 0 0.779365 -2.284038 -0.087966 19 1 0 0.939667 -1.516386 -1.647825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406263 1.389386 0.000000 4 C 2.789129 2.442286 1.426166 0.000000 5 C 2.432541 2.828818 2.442283 1.389385 0.000000 6 C 1.394731 2.432541 2.789124 2.406265 1.404214 7 H 1.089552 2.158476 3.391353 3.878289 3.417645 8 H 2.167237 1.088060 2.158530 3.434683 3.916857 9 H 3.417218 3.916857 3.434681 2.158529 1.088061 10 H 2.156136 3.417645 3.878281 3.391353 2.158476 11 O 6.066897 5.056030 3.763706 3.763708 5.055989 12 O 4.669082 3.951009 3.015759 3.015626 3.950679 13 S 4.695285 3.779219 2.516745 2.516698 3.779092 14 C 3.811400 2.563979 1.495432 2.443317 3.738890 15 H 4.100886 2.759890 2.178502 3.355723 4.532028 16 H 4.444895 3.177502 2.178367 3.012445 4.322556 17 C 4.263593 3.738920 2.443319 1.495434 2.563982 18 H 4.815587 4.532167 3.355785 2.178518 2.759883 19 H 4.897997 4.322389 3.012320 2.178357 3.177583 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167236 4.313755 5.004880 0.000000 10 H 1.089552 2.482054 4.313755 2.487187 0.000000 11 O 6.066869 7.059249 5.467762 5.467695 7.059196 12 O 4.668913 5.553119 4.461852 4.461332 5.552843 13 S 4.695219 5.687572 4.311933 4.311736 5.687463 14 C 4.263552 4.702611 2.833172 4.596597 5.349018 15 H 4.815437 4.817910 2.635478 5.459713 5.877945 16 H 4.898103 5.314542 3.332542 5.128364 5.981618 17 C 3.811423 5.349073 4.596629 2.833162 4.702632 18 H 4.100963 5.878135 5.459874 2.635376 4.817970 19 H 4.444902 5.981492 5.128147 3.332735 5.314592 11 12 13 14 15 11 O 0.000000 12 O 2.485502 0.000000 13 S 1.442258 1.445631 0.000000 14 C 2.683458 2.640925 1.790835 0.000000 15 H 3.203290 2.897162 2.456703 1.104385 0.000000 16 H 2.866367 3.589526 2.448537 1.105108 1.745893 17 C 2.683507 2.640851 1.790827 2.617848 3.630256 18 H 3.203332 2.897084 2.456699 3.630273 4.568316 19 H 2.866472 3.589483 2.448547 3.027820 4.112819 16 17 18 19 16 H 0.000000 17 C 3.027872 0.000000 18 H 4.112862 1.104384 0.000000 19 H 3.035542 1.105108 1.745894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378748 0.7358502 0.6586624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3161817128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891013491773E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376067 0.000010225 -0.002122687 2 6 -0.000681660 -0.000050658 -0.000027587 3 6 -0.000219383 -0.000000940 0.001581034 4 6 -0.000219845 -0.000001950 0.001580293 5 6 -0.000683468 0.000050158 -0.000031949 6 6 -0.001377409 -0.000007979 -0.002125619 7 1 -0.000147174 -0.000005580 -0.000327082 8 1 -0.000055043 -0.000004354 0.000003840 9 1 -0.000055313 0.000004301 0.000003177 10 1 -0.000147346 0.000006004 -0.000327591 11 8 -0.000360254 0.000001048 -0.003365985 12 8 0.004254246 0.000003523 0.000458037 13 16 0.001815316 0.000000782 0.000034030 14 6 -0.000276733 0.000219479 0.001904689 15 1 -0.000028017 -0.000034601 0.000247410 16 1 -0.000068460 0.000127041 0.000180890 17 6 -0.000276924 -0.000223184 0.001906347 18 1 -0.000028118 0.000034270 0.000247800 19 1 -0.000068350 -0.000127583 0.000180953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254246 RMS 0.001025317 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483121 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.30313 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992386 0.696906 0.261123 2 6 0 -1.843559 1.414198 -0.109786 3 6 0 -0.688550 0.713291 -0.433966 4 6 0 -0.688404 -0.712763 -0.434943 5 6 0 -1.843222 -1.414344 -0.111546 6 6 0 -2.992205 -0.697788 0.260305 7 1 0 -3.886560 1.240338 0.564846 8 1 0 -1.850742 2.502236 -0.105198 9 1 0 -1.850145 -2.502390 -0.108306 10 1 0 -3.886221 -1.241810 0.563431 11 8 0 3.005990 0.000610 -0.379788 12 8 0 1.461836 -0.001149 1.568443 13 16 0 1.659099 0.000036 0.136382 14 6 0 0.674170 1.310480 -0.583443 15 1 0 0.777176 2.282677 -0.069435 16 1 0 0.935592 1.526768 -1.635296 17 6 0 0.674414 -1.309469 -0.585462 18 1 0 0.777654 -2.282461 -0.073011 19 1 0 0.935786 -1.524030 -1.637682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406467 1.389392 0.000000 4 C 2.789267 2.442145 1.426054 0.000000 5 C 2.432455 2.828543 2.442142 1.389391 0.000000 6 C 1.394695 2.432455 2.789262 2.406468 1.404238 7 H 1.089546 2.158520 3.391559 3.878450 3.417612 8 H 2.167201 1.088072 2.158496 3.434527 3.916593 9 H 3.417116 3.916593 3.434525 2.158495 1.088072 10 H 2.156143 3.417612 3.878444 3.391560 2.158520 11 O 6.072571 5.058583 3.763041 3.763043 5.058548 12 O 4.694301 3.968034 3.023942 3.023819 3.967731 13 S 4.705051 3.785375 2.519024 2.518981 3.785260 14 C 3.812270 2.563995 1.495320 2.443803 3.739601 15 H 4.102870 2.761185 2.178120 3.354726 4.531692 16 H 4.440055 3.172307 2.177791 3.015578 4.323629 17 C 4.264700 3.739628 2.443804 1.495322 2.563998 18 H 4.816792 4.531821 3.354784 2.178136 2.761178 19 H 4.895769 4.323472 3.015461 2.177781 3.172382 6 7 8 9 10 6 C 0.000000 7 H 2.156142 0.000000 8 H 3.417117 2.487147 0.000000 9 H 2.167201 4.313714 5.004626 0.000000 10 H 1.089547 2.482148 4.313714 2.487146 0.000000 11 O 6.072546 7.066577 5.470044 5.469987 7.066530 12 O 4.694146 5.581562 4.476738 4.476261 5.581309 13 S 4.704991 5.698795 4.317215 4.317036 5.698696 14 C 4.264664 4.703589 2.832699 4.597379 5.350390 15 H 4.816652 4.820707 2.637317 5.459047 5.879610 16 H 4.895870 5.308089 3.325115 5.130901 5.979073 17 C 3.812291 5.350439 4.597408 2.832690 4.703608 18 H 4.102941 5.879784 5.459197 2.637223 4.820762 19 H 4.440061 5.978953 5.130698 3.325296 5.308136 11 12 13 14 15 11 O 0.000000 12 O 2.485964 0.000000 13 S 1.442410 1.445584 0.000000 14 C 2.682279 2.640340 1.790389 0.000000 15 H 3.204959 2.892623 2.455728 1.104528 0.000000 16 H 2.862169 3.588232 2.448104 1.105223 1.745971 17 C 2.682323 2.640273 1.790382 2.619949 3.630476 18 H 3.204997 2.892553 2.455725 3.630492 4.565140 19 H 2.862266 3.588193 2.448113 3.035508 4.120142 16 17 18 19 16 H 0.000000 17 C 3.035557 0.000000 18 H 4.120183 1.104526 0.000000 19 H 3.050799 1.105223 1.745972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420907 0.7337563 0.6565332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2049148421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896211565433E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001307974 0.000010801 -0.002050796 2 6 -0.000666927 -0.000049686 -0.000054653 3 6 -0.000227961 -0.000002354 0.001507759 4 6 -0.000228378 -0.000000357 0.001507071 5 6 -0.000668535 0.000049272 -0.000058697 6 6 -0.001309178 -0.000008595 -0.002053525 7 1 -0.000138539 -0.000005298 -0.000314086 8 1 -0.000054285 -0.000004244 -0.000000106 9 1 -0.000054525 0.000004201 -0.000000721 10 1 -0.000138691 0.000005707 -0.000314559 11 8 -0.000414372 0.000001049 -0.003268425 12 8 0.004216608 0.000003221 0.000453905 13 16 0.001731678 0.000000680 0.000092109 14 6 -0.000276358 0.000201481 0.001859223 15 1 -0.000028489 -0.000034584 0.000239927 16 1 -0.000064530 0.000121115 0.000177204 17 6 -0.000276531 -0.000205040 0.001860803 18 1 -0.000028586 0.000034267 0.000240300 19 1 -0.000064426 -0.000121636 0.000177267 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216608 RMS 0.000998802 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479526 at pt 71 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.54749 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999086 0.696898 0.250635 2 6 0 -1.846937 1.414057 -0.110151 3 6 0 -0.689639 0.713222 -0.426309 4 6 0 -0.689496 -0.712707 -0.427290 5 6 0 -1.846608 -1.414206 -0.111931 6 6 0 -2.998910 -0.697769 0.249803 7 1 0 -3.895975 1.240396 0.546100 8 1 0 -1.854047 2.502106 -0.105316 9 1 0 -1.853465 -2.502262 -0.108459 10 1 0 -3.895649 -1.241847 0.544658 11 8 0 3.004417 0.000614 -0.392439 12 8 0 1.478185 -0.001137 1.570334 13 16 0 1.662354 0.000038 0.136578 14 6 0 0.672697 1.311475 -0.573852 15 1 0 0.775399 2.281015 -0.054496 16 1 0 0.931820 1.534286 -1.625041 17 6 0 0.672939 -1.310482 -0.575864 18 1 0 0.775871 -2.280820 -0.058049 19 1 0 0.932021 -1.531578 -1.627425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789404 2.442002 1.425929 0.000000 5 C 2.432369 2.828264 2.441999 1.389410 0.000000 6 C 1.394667 2.432369 2.789400 2.406672 1.404255 7 H 1.089541 2.158561 3.391767 3.878609 3.417576 8 H 2.167162 1.088082 2.158469 3.434366 3.916325 9 H 3.417019 3.916325 3.434364 2.158468 1.088083 10 H 2.156155 3.417576 3.878604 3.391768 2.158561 11 O 6.077862 5.060942 3.762314 3.762317 5.060913 12 O 4.719620 3.985378 3.032549 3.032436 3.985101 13 S 4.714621 3.791497 2.521378 2.521339 3.791393 14 C 3.813067 2.564000 1.495204 2.444250 3.740268 15 H 4.104786 2.762491 2.177741 3.353693 4.531321 16 H 4.435245 3.167149 2.177208 3.018650 4.324670 17 C 4.265729 3.740291 2.444251 1.495205 2.564003 18 H 4.817924 4.531441 3.353747 2.177755 2.762484 19 H 4.893549 4.324523 3.018541 2.177198 3.167219 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487112 0.000000 9 H 2.167162 4.313674 5.004369 0.000000 10 H 1.089541 2.482243 4.313674 2.487111 0.000000 11 O 6.077840 7.073424 5.472164 5.472115 7.073384 12 O 4.719479 5.609996 4.491970 4.491533 5.609765 13 S 4.714567 5.709749 4.322492 4.322330 5.709659 14 C 4.265696 4.704478 2.832237 4.598116 5.351663 15 H 4.817796 4.823415 2.639214 5.458349 5.881175 16 H 4.893643 5.301682 3.317725 5.133376 5.976534 17 C 3.813085 5.351707 4.598141 2.832230 4.704495 18 H 4.104850 5.881335 5.458487 2.639126 4.823465 19 H 4.435250 5.976421 5.133186 3.317893 5.301725 11 12 13 14 15 11 O 0.000000 12 O 2.486335 0.000000 13 S 1.442564 1.445536 0.000000 14 C 2.681079 2.639942 1.789972 0.000000 15 H 3.206705 2.888286 2.454803 1.104666 0.000000 16 H 2.857816 3.586984 2.447631 1.105345 1.746048 17 C 2.681120 2.639880 1.789965 2.621957 3.630588 18 H 3.206739 2.888223 2.454800 3.630603 4.561836 19 H 2.857906 3.586949 2.447640 3.043060 4.127287 16 17 18 19 16 H 0.000000 17 C 3.043106 0.000000 18 H 4.127326 1.104665 0.000000 19 H 3.065865 1.105345 1.746049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461021 0.7316789 0.6544440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0935788489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901266241989E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001241782 0.000011270 -0.001983133 2 6 -0.000648787 -0.000048729 -0.000076480 3 6 -0.000232190 -0.000003341 0.001441739 4 6 -0.000232566 0.000000780 0.001441104 5 6 -0.000650223 0.000048389 -0.000080222 6 6 -0.001242861 -0.000009097 -0.001985660 7 1 -0.000130314 -0.000005065 -0.000302076 8 1 -0.000053126 -0.000004143 -0.000003302 9 1 -0.000053340 0.000004109 -0.000003871 10 1 -0.000130447 0.000005461 -0.000302511 11 8 -0.000464752 0.000001058 -0.003175076 12 8 0.004156580 0.000002955 0.000438746 13 16 0.001651173 0.000000589 0.000133694 14 6 -0.000273807 0.000189056 0.001819208 15 1 -0.000028853 -0.000034851 0.000233961 16 1 -0.000060947 0.000116875 0.000174408 17 6 -0.000273962 -0.000192487 0.001820690 18 1 -0.000028944 0.000034547 0.000234315 19 1 -0.000060850 -0.000117375 0.000174466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156580 RMS 0.000972219 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506872 at pt 71 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.79185 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005628 0.696894 0.240199 2 6 0 -1.850310 1.413916 -0.110630 3 6 0 -0.690775 0.713147 -0.418770 4 6 0 -0.690633 -0.712645 -0.419754 5 6 0 -1.849989 -1.414066 -0.112428 6 6 0 -3.005457 -0.697753 0.239353 7 1 0 -3.905111 1.240455 0.527535 8 1 0 -1.857367 2.501975 -0.105618 9 1 0 -1.856798 -2.502132 -0.108797 10 1 0 -3.904795 -1.241883 0.526066 11 8 0 3.002607 0.000618 -0.405085 12 8 0 1.494727 -0.001126 1.572209 13 16 0 1.665542 0.000039 0.136849 14 6 0 0.671200 1.312442 -0.564195 15 1 0 0.773553 2.279282 -0.039476 16 1 0 0.928156 1.541787 -1.614642 17 6 0 0.671441 -1.311467 -0.566199 18 1 0 0.774020 -2.279109 -0.043007 19 1 0 0.928364 -1.539110 -1.617025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789541 2.441858 1.425793 0.000000 5 C 2.432282 2.827983 2.441856 1.389441 0.000000 6 C 1.394647 2.432283 2.789537 2.406876 1.404265 7 H 1.089537 2.158599 3.391976 3.878765 3.417537 8 H 2.167120 1.088093 2.158449 3.434200 3.916054 9 H 3.416925 3.916054 3.434198 2.158449 1.088093 10 H 2.156172 3.417537 3.878760 3.391976 2.158599 11 O 6.082769 5.063094 3.761510 3.761513 5.063069 12 O 4.744964 4.002944 3.041480 3.041377 4.002691 13 S 4.723994 3.797567 2.523780 2.523744 3.797472 14 C 3.813792 2.563987 1.495084 2.444674 3.740900 15 H 4.106626 2.763798 2.177360 3.352623 4.530907 16 H 4.430456 3.162006 2.176624 3.021705 4.325714 17 C 4.266688 3.740921 2.444674 1.495085 2.563990 18 H 4.818976 4.531017 3.352673 2.177374 2.763791 19 H 4.891348 4.325577 3.021604 2.176615 3.162071 6 7 8 9 10 6 C 0.000000 7 H 2.156171 0.000000 8 H 3.416925 2.487081 0.000000 9 H 2.167120 4.313636 5.004108 0.000000 10 H 1.089537 2.482338 4.313636 2.487080 0.000000 11 O 6.082751 7.079798 5.474104 5.474063 7.079764 12 O 4.744834 5.638361 4.507455 4.507054 5.638150 13 S 4.723945 5.720441 4.327743 4.327596 5.720360 14 C 4.266659 4.705281 2.831771 4.598819 5.352847 15 H 4.818859 4.826029 2.641156 5.457607 5.882634 16 H 4.891437 5.295299 3.310325 5.135837 5.974016 17 C 3.813809 5.352886 4.598842 2.831765 4.705297 18 H 4.106685 5.882781 5.457736 2.641074 4.826074 19 H 4.430459 5.973909 5.135661 3.310482 5.295338 11 12 13 14 15 11 O 0.000000 12 O 2.486644 0.000000 13 S 1.442718 1.445489 0.000000 14 C 2.679862 2.639674 1.789576 0.000000 15 H 3.208530 2.884074 2.453913 1.104801 0.000000 16 H 2.853345 3.585750 2.447130 1.105471 1.746124 17 C 2.679899 2.639618 1.789570 2.623910 3.630612 18 H 3.208560 2.884017 2.453910 3.630627 4.558393 19 H 2.853427 3.585719 2.447138 3.050563 4.134337 16 17 18 19 16 H 0.000000 17 C 3.050606 0.000000 18 H 4.134373 1.104800 0.000000 19 H 3.080897 1.105471 1.746126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499321 0.7296269 0.6523966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9828430691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906180586940E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177835 0.000011638 -0.001919013 2 6 -0.000628371 -0.000047789 -0.000093892 3 6 -0.000233385 -0.000003987 0.001381465 4 6 -0.000233729 0.000001556 0.001380881 5 6 -0.000629654 0.000047511 -0.000097345 6 6 -0.001178801 -0.000009496 -0.001921352 7 1 -0.000122485 -0.000004873 -0.000290896 8 1 -0.000051684 -0.000004050 -0.000005854 9 1 -0.000051875 0.000004023 -0.000006379 10 1 -0.000122603 0.000005258 -0.000291299 11 8 -0.000511343 0.000001070 -0.003084254 12 8 0.004081156 0.000002715 0.000416159 13 16 0.001573774 0.000000512 0.000163264 14 6 -0.000269750 0.000180185 0.001782339 15 1 -0.000029095 -0.000035305 0.000228898 16 1 -0.000057671 0.000113679 0.000172139 17 6 -0.000269887 -0.000183498 0.001783716 18 1 -0.000029181 0.000035008 0.000229232 19 1 -0.000057580 -0.000114159 0.000172189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081156 RMS 0.000945650 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556909 at pt 36 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.03620 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012012 0.696893 0.229806 2 6 0 -1.853667 1.413774 -0.111206 3 6 0 -0.691945 0.713068 -0.411331 4 6 0 -0.691804 -0.712579 -0.412318 5 6 0 -1.853353 -1.413925 -0.113023 6 6 0 -3.011845 -0.697740 0.228948 7 1 0 -3.913976 1.240513 0.509123 8 1 0 -1.860683 2.501842 -0.106078 9 1 0 -1.860128 -2.502002 -0.109289 10 1 0 -3.913669 -1.241919 0.507629 11 8 0 3.000564 0.000623 -0.417728 12 8 0 1.511412 -0.001115 1.574042 13 16 0 1.668663 0.000040 0.137178 14 6 0 0.669684 1.313396 -0.554457 15 1 0 0.771644 2.277475 -0.024329 16 1 0 0.924592 1.549322 -1.604083 17 6 0 0.669925 -1.312439 -0.556454 18 1 0 0.772106 -2.277324 -0.027839 19 1 0 0.924806 -1.546675 -1.606464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789676 2.441714 1.425648 0.000000 5 C 2.432195 2.827700 2.441712 1.389482 0.000000 6 C 1.394633 2.432195 2.789673 2.407080 1.404268 7 H 1.089532 2.158634 3.392185 3.878919 3.417495 8 H 2.167076 1.088104 2.158435 3.434031 3.915781 9 H 3.416833 3.915781 3.434029 2.158434 1.088104 10 H 2.156192 3.417495 3.878914 3.392185 2.158634 11 O 6.087295 5.065028 3.760617 3.760621 5.065008 12 O 4.770278 4.020662 3.050663 3.050569 4.020431 13 S 4.733170 3.803570 2.526211 2.526179 3.803485 14 C 3.814450 2.563952 1.494962 2.445083 3.741505 15 H 4.108391 2.765102 2.176977 3.351513 4.530443 16 H 4.425679 3.156862 2.176044 3.024770 4.326785 17 C 4.267584 3.741524 2.445083 1.494963 2.563955 18 H 4.819947 4.530545 3.351560 2.176990 2.765095 19 H 4.889173 4.326658 3.024676 2.176036 3.156922 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003845 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 O 6.087279 7.085707 5.475852 5.475819 7.085678 12 O 4.770160 5.666615 4.523121 4.522756 5.666422 13 S 4.733126 5.730879 4.332953 4.332819 5.730806 14 C 4.267558 4.706002 2.831291 4.599498 5.353952 15 H 4.819839 4.828550 2.643137 5.456816 5.883985 16 H 4.889257 5.288926 3.302889 5.138316 5.971527 17 C 3.814465 5.353986 4.599518 2.831286 4.706016 18 H 4.108444 5.884120 5.456934 2.643061 4.828590 19 H 4.425681 5.971427 5.138152 3.303035 5.288962 11 12 13 14 15 11 O 0.000000 12 O 2.486910 0.000000 13 S 1.442872 1.445444 0.000000 14 C 2.678632 2.639499 1.789196 0.000000 15 H 3.210437 2.879934 2.453047 1.104934 0.000000 16 H 2.848783 3.584507 2.446611 1.105600 1.746202 17 C 2.678667 2.639448 1.789191 2.625836 3.630563 18 H 3.210464 2.879882 2.453045 3.630576 4.554800 19 H 2.848859 3.584478 2.446617 3.058073 4.141344 16 17 18 19 16 H 0.000000 17 C 3.058113 0.000000 18 H 4.141378 1.104933 0.000000 19 H 3.095997 1.105601 1.746203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535988 0.7276062 0.6503922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8731701217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910957135280E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001116280 0.000011930 -0.001857874 2 6 -0.000606518 -0.000046860 -0.000107632 3 6 -0.000232463 -0.000004372 0.001325814 4 6 -0.000232771 0.000002058 0.001325274 5 6 -0.000607663 0.000046637 -0.000110810 6 6 -0.001117147 -0.000009817 -0.001860031 7 1 -0.000115034 -0.000004714 -0.000280418 8 1 -0.000050048 -0.000003963 -0.000007866 9 1 -0.000050218 0.000003942 -0.000008349 10 1 -0.000115138 0.000005088 -0.000280789 11 8 -0.000554190 0.000001082 -0.002994949 12 8 0.003995232 0.000002497 0.000388675 13 16 0.001499406 0.000000443 0.000184048 14 6 -0.000264648 0.000173522 0.001747139 15 1 -0.000029214 -0.000035873 0.000224338 16 1 -0.000054666 0.000111103 0.000170164 17 6 -0.000264767 -0.000176725 0.001748408 18 1 -0.000029294 0.000035584 0.000224653 19 1 -0.000054580 -0.000111563 0.000170205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995232 RMS 0.000919184 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629110 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.28056 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018239 0.696895 0.219448 2 6 0 -1.856998 1.413631 -0.111866 3 6 0 -0.693140 0.712986 -0.403978 4 6 0 -0.693001 -0.712509 -0.404968 5 6 0 -1.856690 -1.413784 -0.113701 6 6 0 -3.018077 -0.697731 0.218579 7 1 0 -3.922580 1.240571 0.490842 8 1 0 -1.863984 2.501710 -0.106671 9 1 0 -1.863440 -2.501870 -0.109913 10 1 0 -3.922283 -1.241955 0.489324 11 8 0 2.998291 0.000627 -0.430365 12 8 0 1.528204 -0.001105 1.575810 13 16 0 1.671719 0.000041 0.137552 14 6 0 0.668156 1.314344 -0.544634 15 1 0 0.769679 2.275589 -0.009028 16 1 0 0.921120 1.556922 -1.593351 17 6 0 0.668396 -1.313405 -0.546623 18 1 0 0.770136 -2.275460 -0.012517 19 1 0 0.921340 -1.554305 -1.595732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407282 1.389531 0.000000 4 C 2.789811 2.441571 1.425496 0.000000 5 C 2.432107 2.827415 2.441569 1.389531 0.000000 6 C 1.394625 2.432107 2.789809 2.407282 1.404265 7 H 1.089528 2.158666 3.392393 3.879069 3.417451 8 H 2.167029 1.088114 2.158425 3.433859 3.915506 9 H 3.416743 3.915507 3.433858 2.158425 1.088114 10 H 2.156216 3.417451 3.879066 3.392394 2.158666 11 O 6.091443 5.066739 3.759629 3.759634 5.066722 12 O 4.795525 4.038479 3.060042 3.059956 4.038269 13 S 4.742153 3.809500 2.528657 2.528627 3.809422 14 C 3.815045 2.563893 1.494838 2.445483 3.742089 15 H 4.110085 2.766401 2.176592 3.350363 4.529927 16 H 4.420909 3.151709 2.175470 3.027864 4.327897 17 C 4.268424 3.742105 2.445483 1.494839 2.563895 18 H 4.820838 4.530021 3.350407 2.176603 2.766395 19 H 4.887030 4.327778 3.027777 2.175462 3.151764 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416743 2.487028 0.000000 9 H 2.167029 4.313563 5.003581 0.000000 10 H 1.089528 2.482526 4.313563 2.487028 0.000000 11 O 6.091430 7.091159 5.477400 5.477373 7.091134 12 O 4.795418 5.694731 4.538916 4.538583 5.694556 13 S 4.742113 5.741072 4.338109 4.337989 5.741006 14 C 4.268401 4.706645 2.830792 4.600157 5.354985 15 H 4.820740 4.830986 2.645155 5.455970 5.885234 16 H 4.887108 5.282553 3.295398 5.140832 5.969071 17 C 3.815059 5.355015 4.600175 2.830788 4.706658 18 H 4.110133 5.885357 5.456079 2.645084 4.831022 19 H 4.420911 5.968977 5.140680 3.295533 5.282585 11 12 13 14 15 11 O 0.000000 12 O 2.487146 0.000000 13 S 1.443025 1.445401 0.000000 14 C 2.677394 2.639388 1.788829 0.000000 15 H 3.212427 2.875832 2.452200 1.105067 0.000000 16 H 2.844157 3.583236 2.446079 1.105732 1.746280 17 C 2.677425 2.639341 1.788824 2.627749 3.630447 18 H 3.212451 2.875785 2.452198 3.630460 4.551050 19 H 2.844226 3.583210 2.446085 3.065625 4.148339 16 17 18 19 16 H 0.000000 17 C 3.065662 0.000000 18 H 4.148371 1.105066 0.000000 19 H 3.111228 1.105732 1.746281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571167 0.7256206 0.6484310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7648789044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915598142988E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057155 0.000012161 -0.001799250 2 6 -0.000583829 -0.000045943 -0.000118345 3 6 -0.000230048 -0.000004559 0.001273925 4 6 -0.000230327 0.000002351 0.001273428 5 6 -0.000584850 0.000045767 -0.000121260 6 6 -0.001057929 -0.000010078 -0.001801236 7 1 -0.000107939 -0.000004582 -0.000270527 8 1 -0.000048283 -0.000003880 -0.000009434 9 1 -0.000048435 0.000003864 -0.000009877 10 1 -0.000108030 0.000004947 -0.000270868 11 8 -0.000593391 0.000001092 -0.002906599 12 8 0.003902236 0.000002297 0.000358074 13 16 0.001427969 0.000000383 0.000198372 14 6 -0.000258831 0.000168191 0.001712696 15 1 -0.000029218 -0.000036508 0.000220029 16 1 -0.000051897 0.000108871 0.000168330 17 6 -0.000258933 -0.000171289 0.001713858 18 1 -0.000029293 0.000036226 0.000220324 19 1 -0.000051817 -0.000109312 0.000168361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902236 RMS 0.000892896 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718571 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.52492 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024312 0.696899 0.209119 2 6 0 -1.860295 1.413488 -0.112600 3 6 0 -0.694354 0.712901 -0.396701 4 6 0 -0.694217 -0.712437 -0.397694 5 6 0 -1.859994 -1.413641 -0.114451 6 6 0 -3.024154 -0.697723 0.208239 7 1 0 -3.930933 1.240628 0.472671 8 1 0 -1.867259 2.501577 -0.107376 9 1 0 -1.866726 -2.501738 -0.110649 10 1 0 -3.930644 -1.241990 0.471132 11 8 0 2.995789 0.000632 -0.442994 12 8 0 1.545075 -0.001095 1.577497 13 16 0 1.674710 0.000041 0.137962 14 6 0 0.666617 1.315291 -0.534720 15 1 0 0.767661 2.273621 0.006444 16 1 0 0.917733 1.564608 -1.582440 17 6 0 0.666857 -1.314369 -0.536703 18 1 0 0.768114 -2.273513 0.002975 19 1 0 0.917958 -1.562020 -1.584822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789945 2.441428 1.425339 0.000000 5 C 2.432019 2.827130 2.441427 1.389587 0.000000 6 C 1.394622 2.432019 2.789943 2.407484 1.404257 7 H 1.089524 2.158695 3.392602 3.879218 3.417404 8 H 2.166980 1.088124 2.158419 3.433685 3.915231 9 H 3.416656 3.915231 3.433684 2.158419 1.088124 10 H 2.156242 3.417404 3.879215 3.392602 2.158695 11 O 6.095216 5.068222 3.758541 3.758546 5.068209 12 O 4.820680 4.056356 3.069576 3.069497 4.056164 13 S 4.750945 3.815347 2.531106 2.531080 3.815277 14 C 3.815582 2.563809 1.494712 2.445879 3.742654 15 H 4.111714 2.767699 2.176203 3.349172 4.529359 16 H 4.416143 3.146539 2.174904 3.030996 4.329056 17 C 4.269213 3.742668 2.445879 1.494713 2.563811 18 H 4.821653 4.529445 3.349213 2.176214 2.767692 19 H 4.884919 4.328947 3.030916 2.174896 3.146590 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003316 0.000000 10 H 1.089524 2.482619 4.313528 2.487005 0.000000 11 O 6.095205 7.096162 5.478741 5.478719 7.096141 12 O 4.820582 5.722690 4.554799 4.554496 5.722531 13 S 4.750909 5.751028 4.343203 4.343095 5.750968 14 C 4.269193 4.707216 2.830270 4.600801 5.355953 15 H 4.821563 4.833346 2.647211 5.455067 5.886385 16 H 4.884992 5.276173 3.287842 5.143399 5.966650 17 C 3.815594 5.355980 4.600816 2.830266 4.707227 18 H 4.111757 5.886497 5.455168 2.647145 4.833378 19 H 4.416144 5.966562 5.143258 3.287966 5.276202 11 12 13 14 15 11 O 0.000000 12 O 2.487360 0.000000 13 S 1.443177 1.445361 0.000000 14 C 2.676151 2.639323 1.788472 0.000000 15 H 3.214502 2.871744 2.451366 1.105199 0.000000 16 H 2.839486 3.581926 2.445540 1.105864 1.746360 17 C 2.676180 2.639280 1.788468 2.629660 3.630267 18 H 3.214524 2.871702 2.451365 3.630280 4.547135 19 H 2.839549 3.581903 2.445546 3.073240 4.155341 16 17 18 19 16 H 0.000000 17 C 3.073274 0.000000 18 H 4.155370 1.105198 0.000000 19 H 3.126629 1.105864 1.746361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604972 0.7236724 0.6465132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6581885227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920105715488E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000413 0.000012356 -0.001742758 2 6 -0.000560748 -0.000045036 -0.000126573 3 6 -0.000226580 -0.000004605 0.001225141 4 6 -0.000226829 0.000002496 0.001224687 5 6 -0.000561657 0.000044903 -0.000129244 6 6 -0.001001106 -0.000010305 -0.001744586 7 1 -0.000101180 -0.000004472 -0.000261133 8 1 -0.000046442 -0.000003801 -0.000010638 9 1 -0.000046577 0.000003789 -0.000011046 10 1 -0.000101259 0.000004828 -0.000261446 11 8 -0.000629091 0.000001100 -0.002818920 12 8 0.003804562 0.000002114 0.000325625 13 16 0.001359351 0.000000328 0.000207902 14 6 -0.000252523 0.000163625 0.001678464 15 1 -0.000029117 -0.000037176 0.000215812 16 1 -0.000049334 0.000106810 0.000166542 17 6 -0.000252611 -0.000166622 0.001679520 18 1 -0.000029186 0.000036901 0.000216088 19 1 -0.000049260 -0.000107232 0.000166564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804562 RMS 0.000866846 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003823442 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.76928 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030233 0.696906 0.198814 2 6 0 -1.863555 1.413344 -0.113398 3 6 0 -0.695583 0.712815 -0.389490 4 6 0 -0.695447 -0.712362 -0.390485 5 6 0 -1.863259 -1.413499 -0.115264 6 6 0 -3.030079 -0.697717 0.197923 7 1 0 -3.939042 1.240685 0.454597 8 1 0 -1.870500 2.501444 -0.108178 9 1 0 -1.869977 -2.501606 -0.111479 10 1 0 -3.938761 -1.242024 0.453036 11 8 0 2.993062 0.000637 -0.455611 12 8 0 1.562006 -0.001086 1.579092 13 16 0 1.677637 0.000042 0.138401 14 6 0 0.665071 1.316239 -0.524716 15 1 0 0.765597 2.271567 0.022094 16 1 0 0.914424 1.572390 -1.571348 17 6 0 0.665310 -1.315336 -0.526692 18 1 0 0.766045 -2.271481 0.018644 19 1 0 0.914655 -1.569831 -1.573731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790078 2.441287 1.425177 0.000000 5 C 2.431930 2.826844 2.441285 1.389649 0.000000 6 C 1.394624 2.431930 2.790076 2.407685 1.404243 7 H 1.089521 2.158721 3.392809 3.879364 3.417355 8 H 2.166929 1.088134 2.158416 3.433510 3.914956 9 H 3.416570 3.914956 3.433510 2.158416 1.088134 10 H 2.156270 3.417354 3.879361 3.392809 2.158722 11 O 6.098619 5.069475 3.757350 3.757354 5.069465 12 O 4.845722 4.074261 3.079233 3.079162 4.074088 13 S 4.759549 3.821108 2.533552 2.533528 3.821045 14 C 3.816063 2.563700 1.494586 2.446272 3.743203 15 H 4.113285 2.768996 2.175812 3.347940 4.528737 16 H 4.411379 3.141349 2.174346 3.034174 4.330269 17 C 4.269955 3.743216 2.446272 1.494587 2.563702 18 H 4.822397 4.528816 3.347978 2.175822 2.768990 19 H 4.882842 4.330168 3.034100 2.174339 3.141396 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416570 2.486985 0.000000 9 H 2.166929 4.313492 5.003050 0.000000 10 H 1.089521 2.482710 4.313492 2.486984 0.000000 11 O 6.098610 7.100723 5.479871 5.479854 7.100706 12 O 4.845634 5.750480 4.570737 4.570463 5.750336 13 S 4.759517 5.760751 4.348228 4.348131 5.760699 14 C 4.269937 4.707719 2.829724 4.601431 5.356863 15 H 4.822315 4.835639 2.649306 5.454105 5.887445 16 H 4.882910 5.269783 3.280215 5.146022 5.964265 17 C 3.816074 5.356886 4.601445 2.829721 4.707729 18 H 4.113324 5.887547 5.454198 2.649245 4.835667 19 H 4.411379 5.964184 5.145893 3.280329 5.269809 11 12 13 14 15 11 O 0.000000 12 O 2.487557 0.000000 13 S 1.443328 1.445324 0.000000 14 C 2.674907 2.639289 1.788124 0.000000 15 H 3.216664 2.867658 2.450545 1.105331 0.000000 16 H 2.834787 3.580568 2.444998 1.105997 1.746440 17 C 2.674933 2.639250 1.788120 2.631575 3.630026 18 H 3.216683 2.867620 2.450543 3.630038 4.543050 19 H 2.834844 3.580547 2.445003 3.080929 4.162356 16 17 18 19 16 H 0.000000 17 C 3.080961 0.000000 18 H 4.162384 1.105330 0.000000 19 H 3.142222 1.105997 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637498 0.7217632 0.6446384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5532492139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924481874637E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946033 0.000012443 -0.001688091 2 6 -0.000537490 -0.000044138 -0.000132794 3 6 -0.000222405 -0.000004468 0.001178958 4 6 -0.000222632 0.000002450 0.001178539 5 6 -0.000538296 0.000044042 -0.000135233 6 6 -0.000946649 -0.000010424 -0.001689764 7 1 -0.000094735 -0.000004379 -0.000252157 8 1 -0.000044558 -0.000003723 -0.000011548 9 1 -0.000044677 0.000003716 -0.000011919 10 1 -0.000094804 0.000004726 -0.000252442 11 8 -0.000661450 0.000001105 -0.002731811 12 8 0.003703894 0.000001945 0.000292211 13 16 0.001293422 0.000000280 0.000213875 14 6 -0.000245881 0.000159466 0.001644137 15 1 -0.000028924 -0.000037856 0.000211593 16 1 -0.000046953 0.000104810 0.000164744 17 6 -0.000245956 -0.000162365 0.001645093 18 1 -0.000028989 0.000037586 0.000211851 19 1 -0.000046883 -0.000105215 0.000164758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703894 RMS 0.000841081 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003942025 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.01364 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036004 0.696914 0.188528 2 6 0 -1.866771 1.413201 -0.114253 3 6 0 -0.696823 0.712726 -0.382337 4 6 0 -0.696688 -0.712285 -0.383335 5 6 0 -1.866480 -1.413356 -0.116134 6 6 0 -3.035853 -0.697714 0.187628 7 1 0 -3.946914 1.240741 0.436605 8 1 0 -1.873702 2.501311 -0.109063 9 1 0 -1.873187 -2.501473 -0.112389 10 1 0 -3.946640 -1.242057 0.435024 11 8 0 2.990113 0.000643 -0.468213 12 8 0 1.578982 -0.001078 1.580584 13 16 0 1.680501 0.000043 0.138864 14 6 0 0.663519 1.317191 -0.514620 15 1 0 0.763489 2.269425 0.037925 16 1 0 0.911187 1.580273 -1.560073 17 6 0 0.663758 -1.316305 -0.516591 18 1 0 0.763933 -2.269362 0.034494 19 1 0 0.911424 -1.577742 -1.562457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407884 1.389717 0.000000 4 C 2.790210 2.441146 1.425012 0.000000 5 C 2.431840 2.826559 2.441145 1.389717 0.000000 6 C 1.394628 2.431840 2.790208 2.407884 1.404225 7 H 1.089517 2.158745 3.393016 3.879508 3.417303 8 H 2.166876 1.088144 2.158416 3.433335 3.914680 9 H 3.416486 3.914680 3.433334 2.158415 1.088144 10 H 2.156300 3.417303 3.879506 3.393016 2.158746 11 O 6.101654 5.070496 3.756053 3.756057 5.070488 12 O 4.870637 4.092172 3.088991 3.088926 4.092016 13 S 4.767968 3.826778 2.535989 2.535967 3.826722 14 C 3.816495 2.563568 1.494459 2.446666 3.743739 15 H 4.114805 2.770297 2.175418 3.346665 4.528063 16 H 4.406614 3.136138 2.173798 3.037400 4.331537 17 C 4.270654 3.743749 2.446665 1.494460 2.563570 18 H 4.823074 4.528135 3.346700 2.175427 2.770291 19 H 4.880799 4.331444 3.037332 2.173792 3.136180 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416486 2.486965 0.000000 9 H 2.166876 4.313457 5.002785 0.000000 10 H 1.089517 2.482799 4.313456 2.486965 0.000000 11 O 6.101647 7.104849 5.480787 5.480774 7.104835 12 O 4.870558 5.778091 4.586707 4.586459 5.777961 13 S 4.767939 5.770250 4.353180 4.353092 5.770203 14 C 4.270638 4.708160 2.829153 4.602050 5.357718 15 H 4.823000 4.837875 2.651444 5.453084 5.888422 16 H 4.880862 5.263379 3.272515 5.148707 5.961916 17 C 3.816504 5.357739 4.602062 2.829151 4.708169 18 H 4.114840 5.888514 5.453168 2.651388 4.837900 19 H 4.406614 5.961841 5.148588 3.272619 5.263402 11 12 13 14 15 11 O 0.000000 12 O 2.487743 0.000000 13 S 1.443477 1.445290 0.000000 14 C 2.673666 2.639277 1.787784 0.000000 15 H 3.218912 2.863566 2.449733 1.105463 0.000000 16 H 2.830074 3.579155 2.444455 1.106130 1.746523 17 C 2.673690 2.639242 1.787781 2.633497 3.629723 18 H 3.218929 2.863531 2.449732 3.629734 4.538787 19 H 2.830126 3.579136 2.444459 3.088699 4.169389 16 17 18 19 16 H 0.000000 17 C 3.088728 0.000000 18 H 4.169414 1.105462 0.000000 19 H 3.158016 1.106131 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668820 0.7198937 0.6428064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4501638448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928728596365E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.12D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893855 0.000012549 -0.001635010 2 6 -0.000514400 -0.000043251 -0.000137354 3 6 -0.000217674 -0.000004291 0.001134961 4 6 -0.000217878 0.000002362 0.001134578 5 6 -0.000515113 0.000043185 -0.000139573 6 6 -0.000894401 -0.000010565 -0.001636537 7 1 -0.000088586 -0.000004301 -0.000243540 8 1 -0.000042660 -0.000003649 -0.000012222 9 1 -0.000042765 0.000003645 -0.000012560 10 1 -0.000088645 0.000004637 -0.000243799 11 8 -0.000690636 0.000001106 -0.002645268 12 8 0.003601412 0.000001790 0.000258478 13 16 0.001230060 0.000000237 0.000217168 14 6 -0.000239020 0.000155495 0.001609560 15 1 -0.000028653 -0.000038531 0.000207321 16 1 -0.000044728 0.000102808 0.000162905 17 6 -0.000239084 -0.000158298 0.001610421 18 1 -0.000028713 0.000038267 0.000207562 19 1 -0.000044662 -0.000103195 0.000162909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601412 RMS 0.000815634 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004074047 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.25800 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041627 0.696925 0.178258 2 6 0 -1.869942 1.413059 -0.115158 3 6 0 -0.698071 0.712636 -0.375237 4 6 0 -0.697936 -0.712207 -0.376237 5 6 0 -1.869656 -1.413214 -0.117052 6 6 0 -3.041480 -0.697712 0.177348 7 1 0 -3.954555 1.240797 0.418685 8 1 0 -1.876860 2.501178 -0.110018 9 1 0 -1.876353 -2.501341 -0.113369 10 1 0 -3.954287 -1.242090 0.417086 11 8 0 2.986942 0.000648 -0.480795 12 8 0 1.595991 -0.001070 1.581966 13 16 0 1.683304 0.000043 0.139346 14 6 0 0.661963 1.318146 -0.504434 15 1 0 0.761343 2.267191 0.053937 16 1 0 0.908019 1.588259 -1.548615 17 6 0 0.662202 -1.317278 -0.506400 18 1 0 0.761783 -2.267151 0.050524 19 1 0 0.908261 -1.585756 -1.551002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408082 1.389790 0.000000 4 C 2.790341 2.441007 1.424844 0.000000 5 C 2.431751 2.826274 2.441006 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408082 1.404203 7 H 1.089514 2.158767 3.393222 3.879651 3.417250 8 H 2.166822 1.088153 2.158418 3.433159 3.914405 9 H 3.416404 3.914405 3.433158 2.158417 1.088154 10 H 2.156332 3.417249 3.879649 3.393222 2.158767 11 O 6.104326 5.071283 3.754649 3.754653 5.071277 12 O 4.895415 4.110070 3.098828 3.098770 4.109929 13 S 4.776204 3.832354 2.538411 2.538392 3.832305 14 C 3.816879 2.563414 1.494332 2.447059 3.744261 15 H 4.116281 2.771605 2.175022 3.345349 4.527336 16 H 4.401849 3.130905 2.173260 3.040676 4.332862 17 C 4.271313 3.744270 2.447059 1.494332 2.563415 18 H 4.823690 4.527402 3.345381 2.175030 2.771599 19 H 4.878790 4.332777 3.040614 2.173254 3.130943 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166821 4.313421 5.002520 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 O 6.104320 7.108545 5.481486 5.481477 7.108533 12 O 4.895344 5.805516 4.602689 4.602465 5.805399 13 S 4.776179 5.779529 4.358053 4.357975 5.779487 14 C 4.271300 4.708543 2.828560 4.602659 5.358524 15 H 4.823623 4.840064 2.653629 5.452002 5.889321 16 H 4.878847 5.256960 3.264741 5.151455 5.959604 17 C 3.816887 5.358542 4.602669 2.828558 4.708551 18 H 4.116313 5.889404 5.452079 2.653576 4.840086 19 H 4.401848 5.959535 5.151346 3.264837 5.256981 11 12 13 14 15 11 O 0.000000 12 O 2.487918 0.000000 13 S 1.443623 1.445260 0.000000 14 C 2.672430 2.639281 1.787452 0.000000 15 H 3.221249 2.859461 2.448932 1.105595 0.000000 16 H 2.825361 3.577682 2.443912 1.106263 1.746607 17 C 2.672452 2.639249 1.787449 2.635425 3.629356 18 H 3.221264 2.859430 2.448930 3.629366 4.534343 19 H 2.825408 3.577666 2.443917 3.096549 4.176436 16 17 18 19 16 H 0.000000 17 C 3.096576 0.000000 18 H 4.176459 1.105594 0.000000 19 H 3.174016 1.106264 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699001 0.7180644 0.6410167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3490033413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932847831748E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843805 0.000012653 -0.001583313 2 6 -0.000491586 -0.000042373 -0.000140573 3 6 -0.000212557 -0.000004058 0.001092839 4 6 -0.000212741 0.000002212 0.001092489 5 6 -0.000492214 0.000042336 -0.000142587 6 6 -0.000844286 -0.000010706 -0.001584703 7 1 -0.000082715 -0.000004233 -0.000235230 8 1 -0.000040766 -0.000003576 -0.000012706 9 1 -0.000040858 0.000003575 -0.000013012 10 1 -0.000082766 0.000004560 -0.000235465 11 8 -0.000716809 0.000001105 -0.002559355 12 8 0.003497957 0.000001646 0.000224894 13 16 0.001169147 0.000000198 0.000218433 14 6 -0.000232024 0.000151588 0.001574673 15 1 -0.000028314 -0.000039191 0.000202969 16 1 -0.000042639 0.000100766 0.000161005 17 6 -0.000232076 -0.000154296 0.001575445 18 1 -0.000028369 0.000038932 0.000203194 19 1 -0.000042579 -0.000101137 0.000161002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497957 RMS 0.000790530 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004218580 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.50236 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047104 0.696937 0.168002 2 6 0 -1.873064 1.412917 -0.116108 3 6 0 -0.699324 0.712545 -0.368184 4 6 0 -0.699191 -0.712128 -0.369187 5 6 0 -1.872782 -1.413072 -0.118015 6 6 0 -3.046959 -0.697711 0.167083 7 1 0 -3.961970 1.240851 0.400830 8 1 0 -1.879969 2.501046 -0.111035 9 1 0 -1.879470 -2.501209 -0.114409 10 1 0 -3.961708 -1.242122 0.399213 11 8 0 2.983552 0.000654 -0.493354 12 8 0 1.613023 -0.001062 1.583232 13 16 0 1.686045 0.000044 0.139845 14 6 0 0.660405 1.319105 -0.494159 15 1 0 0.759161 2.264864 0.070128 16 1 0 0.904915 1.596347 -1.536974 17 6 0 0.660643 -1.318254 -0.496120 18 1 0 0.759597 -2.264846 0.066731 19 1 0 0.905162 -1.593872 -1.539363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408279 1.389866 0.000000 4 C 2.790471 2.440869 1.424673 0.000000 5 C 2.431661 2.825990 2.440868 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408279 1.404177 7 H 1.089510 2.158786 3.393427 3.879791 3.417194 8 H 2.166766 1.088163 2.158422 3.432982 3.914131 9 H 3.416323 3.914131 3.432982 2.158421 1.088163 10 H 2.156364 3.417194 3.879790 3.393427 2.158786 11 O 6.106636 5.071836 3.753136 3.753141 5.071832 12 O 4.920047 4.127941 3.108732 3.108679 4.127815 13 S 4.784261 3.837836 2.540815 2.540798 3.837791 14 C 3.817220 2.563238 1.494205 2.447453 3.744772 15 H 4.117721 2.772924 2.174624 3.343989 4.526559 16 H 4.397083 3.125649 2.172731 3.044001 4.334242 17 C 4.271936 3.744780 2.447452 1.494205 2.563239 18 H 4.824250 4.526618 3.344019 2.174631 2.772917 19 H 4.876814 4.334164 3.043945 2.172726 3.125684 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486930 0.000000 9 H 2.166766 4.313385 5.002256 0.000000 10 H 1.089510 2.482974 4.313385 2.486930 0.000000 11 O 6.106632 7.111816 5.481968 5.481961 7.111807 12 O 4.919983 5.832750 4.618667 4.618466 5.832646 13 S 4.784238 5.788592 4.362845 4.362776 5.788554 14 C 4.271924 4.708872 2.827944 4.603257 5.359284 15 H 4.824189 4.842215 2.655863 5.450860 5.890148 16 H 4.876866 5.250527 3.256895 5.154267 5.957327 17 C 3.817227 5.359299 4.603266 2.827943 4.708879 18 H 4.117749 5.890224 5.450930 2.655815 4.842234 19 H 4.397082 5.957263 5.154167 3.256982 5.250546 11 12 13 14 15 11 O 0.000000 12 O 2.488084 0.000000 13 S 1.443767 1.445234 0.000000 14 C 2.671203 2.639295 1.787127 0.000000 15 H 3.223674 2.855344 2.448139 1.105727 0.000000 16 H 2.820658 3.576146 2.443372 1.106396 1.746692 17 C 2.671223 2.639266 1.787124 2.637360 3.628922 18 H 3.223687 2.855316 2.448138 3.628931 4.529711 19 H 2.820700 3.576131 2.443376 3.104480 4.183494 16 17 18 19 16 H 0.000000 17 C 3.104505 0.000000 18 H 4.183516 1.105726 0.000000 19 H 3.190221 1.106396 1.746693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728095 0.7162756 0.6392688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2498160793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936841519437E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795773 0.000012760 -0.001532854 2 6 -0.000469182 -0.000041506 -0.000142692 3 6 -0.000207149 -0.000003811 0.001052338 4 6 -0.000207313 0.000002045 0.001052020 5 6 -0.000469732 0.000041491 -0.000144512 6 6 -0.000796198 -0.000010851 -0.001534113 7 1 -0.000077107 -0.000004175 -0.000227189 8 1 -0.000038890 -0.000003505 -0.000013037 9 1 -0.000038971 0.000003506 -0.000013313 10 1 -0.000077151 0.000004493 -0.000227400 11 8 -0.000740125 0.000001099 -0.002474158 12 8 0.003394137 0.000001512 0.000191795 13 16 0.001110568 0.000000167 0.000218155 14 6 -0.000224947 0.000147673 0.001539469 15 1 -0.000027918 -0.000039828 0.000198527 16 1 -0.000040671 0.000098665 0.000159039 17 6 -0.000224993 -0.000150291 0.001540158 18 1 -0.000027970 0.000039575 0.000198737 19 1 -0.000040615 -0.000099020 0.000159028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394137 RMS 0.000765789 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004375201 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.74672 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052436 0.696950 0.157756 2 6 0 -1.876136 1.412775 -0.117098 3 6 0 -0.700582 0.712453 -0.361176 4 6 0 -0.700449 -0.712047 -0.362181 5 6 0 -1.875858 -1.412931 -0.119017 6 6 0 -3.052294 -0.697712 0.156829 7 1 0 -3.969164 1.240905 0.383032 8 1 0 -1.883028 2.500915 -0.112106 9 1 0 -1.882536 -2.501077 -0.115501 10 1 0 -3.968907 -1.242152 0.381399 11 8 0 2.979944 0.000659 -0.505886 12 8 0 1.630072 -0.001055 1.584376 13 16 0 1.688726 0.000044 0.140357 14 6 0 0.658844 1.320067 -0.483796 15 1 0 0.756945 2.262440 0.086494 16 1 0 0.901873 1.604537 -1.525150 17 6 0 0.659082 -1.319233 -0.485753 18 1 0 0.757378 -2.262446 0.083114 19 1 0 0.902124 -1.602089 -1.527543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790600 2.440733 1.424501 0.000000 5 C 2.431571 2.825707 2.440732 1.389947 0.000000 6 C 1.394662 2.431571 2.790599 2.408475 1.404148 7 H 1.089507 2.158803 3.393631 3.879930 3.417137 8 H 2.166709 1.088173 2.158427 3.432806 3.913858 9 H 3.416243 3.913858 3.432805 2.158427 1.088173 10 H 2.156398 3.417137 3.879929 3.393631 2.158804 11 O 6.108588 5.072154 3.751515 3.751519 5.072152 12 O 4.944526 4.145772 3.118688 3.118641 4.145659 13 S 4.792139 3.843219 2.543197 2.543182 3.843180 14 C 3.817520 2.563043 1.494078 2.447847 3.745271 15 H 4.119129 2.774257 2.174225 3.342587 4.525731 16 H 4.392316 3.120371 2.172213 3.047375 4.335678 17 C 4.272524 3.745278 2.447847 1.494078 2.563044 18 H 4.824757 4.525785 3.342614 2.174231 2.774251 19 H 4.874871 4.335608 3.047324 2.172208 3.120403 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416243 2.486915 0.000000 9 H 2.166709 4.313350 5.001993 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 O 6.108585 7.114667 5.482230 5.482226 7.114660 12 O 4.944469 5.859790 4.634628 4.634448 5.859696 13 S 4.792119 5.797443 4.367553 4.367492 5.797410 14 C 4.272514 4.709152 2.827308 4.603846 5.360000 15 H 4.824702 4.844334 2.658152 5.449657 5.890909 16 H 4.874919 5.244080 3.248978 5.157142 5.955087 17 C 3.817527 5.360014 4.603853 2.827307 4.709158 18 H 4.119154 5.890977 5.449721 2.658108 4.844351 19 H 4.392315 5.955028 5.157051 3.249058 5.244097 11 12 13 14 15 11 O 0.000000 12 O 2.488243 0.000000 13 S 1.443909 1.445211 0.000000 14 C 2.669987 2.639315 1.786808 0.000000 15 H 3.226188 2.851213 2.447356 1.105858 0.000000 16 H 2.815973 3.574543 2.442836 1.106528 1.746779 17 C 2.670004 2.639290 1.786805 2.639301 3.628420 18 H 3.226200 2.851188 2.447355 3.628428 4.524887 19 H 2.816012 3.574529 2.442839 3.112489 4.190558 16 17 18 19 16 H 0.000000 17 C 3.112511 0.000000 18 H 4.190578 1.105858 0.000000 19 H 3.206627 1.106528 1.746780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756145 0.7145271 0.6375624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1526356693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940711593512E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749749 0.000012750 -0.001483484 2 6 -0.000447110 -0.000040645 -0.000143948 3 6 -0.000201596 -0.000003427 0.001013284 4 6 -0.000201741 0.000001738 0.001012996 5 6 -0.000447590 0.000040654 -0.000145586 6 6 -0.000750122 -0.000010883 -0.001484624 7 1 -0.000071750 -0.000004123 -0.000219384 8 1 -0.000037042 -0.000003435 -0.000013246 9 1 -0.000037114 0.000003438 -0.000013496 10 1 -0.000071787 0.000004431 -0.000219575 11 8 -0.000760741 0.000001092 -0.002389771 12 8 0.003290385 0.000001390 0.000159419 13 16 0.001054224 0.000000136 0.000216687 14 6 -0.000217832 0.000143702 0.001503970 15 1 -0.000027477 -0.000040440 0.000193995 16 1 -0.000038809 0.000096500 0.000157005 17 6 -0.000217869 -0.000146231 0.001504580 18 1 -0.000027525 0.000040192 0.000194190 19 1 -0.000038757 -0.000096840 0.000156987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290385 RMS 0.000741423 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004544127 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.99108 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057625 0.696965 0.147521 2 6 0 -1.879156 1.412634 -0.118127 3 6 0 -0.701842 0.712361 -0.354210 4 6 0 -0.701710 -0.711967 -0.355216 5 6 0 -1.878881 -1.412790 -0.120057 6 6 0 -3.057485 -0.697713 0.146587 7 1 0 -3.976139 1.240958 0.365286 8 1 0 -1.886034 2.500784 -0.113225 9 1 0 -1.885548 -2.500947 -0.116640 10 1 0 -3.975886 -1.242182 0.363638 11 8 0 2.976121 0.000665 -0.518386 12 8 0 1.647131 -0.001048 1.585394 13 16 0 1.691346 0.000045 0.140880 14 6 0 0.657282 1.321031 -0.473348 15 1 0 0.754699 2.259918 0.103032 16 1 0 0.898888 1.612824 -1.513145 17 6 0 0.657520 -1.320215 -0.475300 18 1 0 0.755129 -2.259947 0.099668 19 1 0 0.899144 -1.610403 -1.515542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408668 1.390031 0.000000 4 C 2.790728 2.440598 1.424328 0.000000 5 C 2.431481 2.825425 2.440598 1.390031 0.000000 6 C 1.394679 2.431481 2.790728 2.408668 1.404115 7 H 1.089504 2.158819 3.393834 3.880067 3.417079 8 H 2.166651 1.088182 2.158435 3.432630 3.913586 9 H 3.416165 3.913587 3.432630 2.158435 1.088182 10 H 2.156433 3.417079 3.880066 3.393834 2.158819 11 O 6.110184 5.072236 3.749783 3.749788 5.072235 12 O 4.968845 4.163554 3.128688 3.128646 4.163453 13 S 4.799840 3.848504 2.545557 2.545543 3.848469 14 C 3.817783 2.562829 1.493951 2.448243 3.745760 15 H 4.120512 2.775607 2.173825 3.341140 4.524854 16 H 4.387550 3.115073 2.171704 3.050798 4.337169 17 C 4.273081 3.745766 2.448243 1.493952 2.562830 18 H 4.825216 4.524903 3.341165 2.173831 2.775602 19 H 4.872961 4.337105 3.050752 2.171700 3.115101 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001732 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 O 6.110181 7.117100 5.482271 5.482270 7.117095 12 O 4.968794 5.886629 4.650562 4.650401 5.886546 13 S 4.799823 5.806084 4.372175 4.372121 5.806055 14 C 4.273072 4.709385 2.826653 4.604426 5.360677 15 H 4.825166 4.846430 2.660499 5.448394 5.891610 16 H 4.873005 5.237621 3.240993 5.160079 5.952882 17 C 3.817789 5.360689 4.604432 2.826651 4.709391 18 H 4.120534 5.891671 5.448451 2.660459 4.846445 19 H 4.387549 5.952828 5.159997 3.241065 5.237636 11 12 13 14 15 11 O 0.000000 12 O 2.488395 0.000000 13 S 1.444049 1.445191 0.000000 14 C 2.668784 2.639339 1.786496 0.000000 15 H 3.228792 2.847069 2.446583 1.105990 0.000000 16 H 2.811316 3.572870 2.442304 1.106659 1.746868 17 C 2.668799 2.639316 1.786494 2.641246 3.627845 18 H 3.228802 2.847046 2.446582 3.627853 4.519866 19 H 2.811351 3.572858 2.442307 3.120573 4.197623 16 17 18 19 16 H 0.000000 17 C 3.120593 0.000000 18 H 4.197641 1.105989 0.000000 19 H 3.223229 1.106660 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783190 0.7128191 0.6358971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0574857280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944459987588E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705577 0.000012761 -0.001435139 2 6 -0.000425566 -0.000039795 -0.000144463 3 6 -0.000195883 -0.000003043 0.000975503 4 6 -0.000196011 0.000001428 0.000975243 5 6 -0.000425984 0.000039823 -0.000145935 6 6 -0.000705905 -0.000010934 -0.001436169 7 1 -0.000066630 -0.000004076 -0.000211789 8 1 -0.000035230 -0.000003366 -0.000013357 9 1 -0.000035292 0.000003371 -0.000013581 10 1 -0.000066661 0.000004375 -0.000211961 11 8 -0.000778800 0.000001081 -0.002306286 12 8 0.003187030 0.000001278 0.000127946 13 16 0.001000026 0.000000108 0.000214290 14 6 -0.000210710 0.000139667 0.001468223 15 1 -0.000026996 -0.000041021 0.000189374 16 1 -0.000037040 0.000094264 0.000154906 17 6 -0.000210739 -0.000142110 0.001468759 18 1 -0.000027040 0.000040779 0.000189556 19 1 -0.000036992 -0.000094590 0.000154881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187030 RMS 0.000717442 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004725919 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.23544 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062671 0.696981 0.137295 2 6 0 -1.882122 1.412495 -0.119190 3 6 0 -0.703103 0.712269 -0.347282 4 6 0 -0.702972 -0.711885 -0.348290 5 6 0 -1.881850 -1.412650 -0.121130 6 6 0 -3.062533 -0.697716 0.136353 7 1 0 -3.982899 1.241011 0.347589 8 1 0 -1.888985 2.500654 -0.114386 9 1 0 -1.888504 -2.500816 -0.117820 10 1 0 -3.982651 -1.242211 0.345927 11 8 0 2.972082 0.000671 -0.530852 12 8 0 1.664194 -0.001042 1.586283 13 16 0 1.693907 0.000045 0.141413 14 6 0 0.655720 1.321996 -0.462815 15 1 0 0.752425 2.257295 0.119738 16 1 0 0.895959 1.621208 -1.500958 17 6 0 0.655957 -1.321197 -0.464764 18 1 0 0.752852 -2.257347 0.116389 19 1 0 0.896220 -1.618813 -1.503360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408860 1.390118 0.000000 4 C 2.790856 2.440465 1.424154 0.000000 5 C 2.431391 2.825145 2.440465 1.390118 0.000000 6 C 1.394698 2.431391 2.790855 2.408861 1.404080 7 H 1.089501 2.158832 3.394036 3.880203 3.417019 8 H 2.166592 1.088192 2.158443 3.432455 3.913316 9 H 3.416088 3.913317 3.432454 2.158443 1.088192 10 H 2.156469 3.417019 3.880202 3.394036 2.158832 11 O 6.111425 5.072081 3.747940 3.747945 5.072081 12 O 4.993000 4.181277 3.138722 3.138685 4.181187 13 S 4.807366 3.853688 2.547890 2.547878 3.853658 14 C 3.818011 2.562598 1.493826 2.448639 3.746238 15 H 4.121874 2.776979 2.173425 3.339650 4.523927 16 H 4.382786 3.109755 2.171207 3.054267 4.338714 17 C 4.273607 3.746243 2.448638 1.493826 2.562600 18 H 4.825630 4.523972 3.339672 2.173430 2.776974 19 H 4.871085 4.338656 3.054225 2.171202 3.109781 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416088 2.486886 0.000000 9 H 2.166591 4.313278 5.001472 0.000000 10 H 1.089501 2.483223 4.313278 2.486886 0.000000 11 O 6.111423 7.119120 5.482092 5.482092 7.119116 12 O 4.992955 5.913266 4.666458 4.666315 5.913192 13 S 4.807351 5.814519 4.376710 4.376663 5.814494 14 C 4.273599 4.709576 2.825979 4.604996 5.361316 15 H 4.825585 4.848510 2.662909 5.447069 5.892254 16 H 4.871125 5.231150 3.232943 5.163079 5.950713 17 C 3.818016 5.361326 4.605002 2.825979 4.709580 18 H 4.121894 5.892308 5.447121 2.662873 4.848523 19 H 4.382785 5.950665 5.163005 3.233008 5.231164 11 12 13 14 15 11 O 0.000000 12 O 2.488540 0.000000 13 S 1.444185 1.445176 0.000000 14 C 2.667595 2.639365 1.786191 0.000000 15 H 3.231485 2.842913 2.445820 1.106121 0.000000 16 H 2.806694 3.571125 2.441776 1.106790 1.746959 17 C 2.667609 2.639345 1.786189 2.643194 3.627196 18 H 3.231493 2.842894 2.445819 3.627203 4.514642 19 H 2.806725 3.571115 2.441779 3.128727 4.204680 16 17 18 19 16 H 0.000000 17 C 3.128745 0.000000 18 H 4.204696 1.106120 0.000000 19 H 3.240021 1.106790 1.746959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809261 0.7111514 0.6342724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643843460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000323 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948088637965E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663223 0.000012724 -0.001387729 2 6 -0.000404512 -0.000038951 -0.000144386 3 6 -0.000190085 -0.000002614 0.000938884 4 6 -0.000190198 0.000001069 0.000938651 5 6 -0.000404875 0.000038997 -0.000145705 6 6 -0.000663509 -0.000010942 -0.001388659 7 1 -0.000061739 -0.000004034 -0.000204388 8 1 -0.000033458 -0.000003298 -0.000013389 9 1 -0.000033512 0.000003304 -0.000013591 10 1 -0.000061765 0.000004324 -0.000204543 11 8 -0.000794384 0.000001069 -0.002223819 12 8 0.003084313 0.000001175 0.000097519 13 16 0.000947866 0.000000082 0.000211203 14 6 -0.000203606 0.000135572 0.001432260 15 1 -0.000026484 -0.000041570 0.000184672 16 1 -0.000035360 0.000091965 0.000152740 17 6 -0.000203629 -0.000137928 0.001432729 18 1 -0.000026524 0.000041333 0.000184842 19 1 -0.000035316 -0.000092277 0.000152710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084313 RMS 0.000693853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004919448 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.47980 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067576 0.696998 0.127077 2 6 0 -1.885033 1.412356 -0.120285 3 6 0 -0.704364 0.712176 -0.340391 4 6 0 -0.704234 -0.711803 -0.341400 5 6 0 -1.884764 -1.412511 -0.122235 6 6 0 -3.067440 -0.697720 0.126129 7 1 0 -3.989447 1.241062 0.329939 8 1 0 -1.891879 2.500525 -0.115587 9 1 0 -1.891403 -2.500687 -0.119038 10 1 0 -3.989203 -1.242239 0.328263 11 8 0 2.967830 0.000677 -0.543279 12 8 0 1.681256 -0.001036 1.587038 13 16 0 1.696408 0.000045 0.141954 14 6 0 0.654158 1.322961 -0.452199 15 1 0 0.750125 2.254567 0.136608 16 1 0 0.893084 1.629683 -1.488590 17 6 0 0.654395 -1.322180 -0.454144 18 1 0 0.750548 -2.254643 0.133273 19 1 0 0.893349 -1.627314 -1.490997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409051 1.390208 0.000000 4 C 2.790982 2.440334 1.423980 0.000000 5 C 2.431302 2.824868 2.440334 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409051 1.404042 7 H 1.089498 2.158843 3.394236 3.880336 3.416958 8 H 2.166532 1.088201 2.158453 3.432280 3.913048 9 H 3.416013 3.913048 3.432280 2.158453 1.088201 10 H 2.156505 3.416958 3.880336 3.394236 2.158843 11 O 6.112312 5.071690 3.745985 3.745989 5.071691 12 O 5.016985 4.198934 3.148783 3.148750 4.198854 13 S 4.814718 3.858771 2.550195 2.550185 3.858744 14 C 3.818206 2.562352 1.493701 2.449035 3.746707 15 H 4.123221 2.778375 2.173025 3.338114 4.522953 16 H 4.378026 3.104420 2.170719 3.057781 4.340312 17 C 4.274104 3.746711 2.449035 1.493701 2.562353 18 H 4.826002 4.522993 3.338134 2.173030 2.778370 19 H 4.869242 4.340260 3.057744 2.170715 3.104443 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313242 5.001213 0.000000 10 H 1.089498 2.483302 4.313242 2.486872 0.000000 11 O 6.112311 7.120728 5.481690 5.481692 7.120726 12 O 5.016945 5.939696 4.682310 4.682183 5.939630 13 S 4.814704 5.822750 4.381156 4.381115 5.822728 14 C 4.274098 4.709726 2.825291 4.605558 5.361919 15 H 4.825962 4.850579 2.665385 5.445683 5.892844 16 H 4.869279 5.224671 3.224829 5.166139 5.948582 17 C 3.818210 5.361928 4.605563 2.825290 4.709730 18 H 4.123238 5.892893 5.445730 2.665352 4.850590 19 H 4.378024 5.948537 5.166073 3.224887 5.224683 11 12 13 14 15 11 O 0.000000 12 O 2.488680 0.000000 13 S 1.444319 1.445163 0.000000 14 C 2.666422 2.639391 1.785892 0.000000 15 H 3.234267 2.838749 2.445067 1.106252 0.000000 16 H 2.802114 3.569306 2.441254 1.106919 1.747051 17 C 2.666435 2.639373 1.785890 2.645142 3.626469 18 H 3.234274 2.838732 2.445066 3.626475 4.509212 19 H 2.802141 3.569297 2.441257 3.136948 4.211724 16 17 18 19 16 H 0.000000 17 C 3.136964 0.000000 18 H 4.211739 1.106251 0.000000 19 H 3.256998 1.106919 1.747051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834388 0.7095238 0.6326880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8733430636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951599484248E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622597 0.000012693 -0.001341222 2 6 -0.000384025 -0.000038118 -0.000143806 3 6 -0.000184210 -0.000002175 0.000903325 4 6 -0.000184310 0.000000699 0.000903112 5 6 -0.000384338 0.000038178 -0.000144982 6 6 -0.000622844 -0.000010956 -0.001342058 7 1 -0.000057066 -0.000003995 -0.000197161 8 1 -0.000031730 -0.000003231 -0.000013356 9 1 -0.000031777 0.000003238 -0.000013536 10 1 -0.000057087 0.000004276 -0.000197298 11 8 -0.000807660 0.000001053 -0.002142421 12 8 0.002982427 0.000001080 0.000068213 13 16 0.000897696 0.000000063 0.000207542 14 6 -0.000196530 0.000131397 0.001396144 15 1 -0.000025945 -0.000042087 0.000179896 16 1 -0.000033757 0.000089603 0.000150519 17 6 -0.000196548 -0.000133672 0.001396552 18 1 -0.000025984 0.000041855 0.000180054 19 1 -0.000033716 -0.000089902 0.000150483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982427 RMS 0.000670663 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005127801 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.72416 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072340 0.697016 0.116867 2 6 0 -1.887887 1.412219 -0.121411 3 6 0 -0.705624 0.712083 -0.333536 4 6 0 -0.705494 -0.711722 -0.334547 5 6 0 -1.887621 -1.412373 -0.123370 6 6 0 -3.072206 -0.697725 0.115913 7 1 0 -3.995786 1.241113 0.312332 8 1 0 -1.894714 2.500398 -0.116823 9 1 0 -1.894243 -2.500559 -0.120290 10 1 0 -3.995544 -1.242267 0.310645 11 8 0 2.963364 0.000683 -0.555666 12 8 0 1.698314 -0.001030 1.587657 13 16 0 1.698850 0.000045 0.142503 14 6 0 0.652597 1.323926 -0.441501 15 1 0 0.747799 2.251734 0.153638 16 1 0 0.890262 1.638247 -1.476041 17 6 0 0.652834 -1.323162 -0.443444 18 1 0 0.748219 -2.251834 0.150316 19 1 0 0.890531 -1.635904 -1.478454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409239 1.390300 0.000000 4 C 2.791106 2.440205 1.423805 0.000000 5 C 2.431213 2.824592 2.440205 1.390299 0.000000 6 C 1.394741 2.431213 2.791106 2.409239 1.404001 7 H 1.089495 2.158853 3.394434 3.880468 3.416897 8 H 2.166471 1.088210 2.158464 3.432107 3.912783 9 H 3.415939 3.912783 3.432107 2.158464 1.088210 10 H 2.156542 3.416897 3.880468 3.394434 2.158853 11 O 6.112847 5.071060 3.743916 3.743920 5.071062 12 O 5.040796 4.216518 3.158865 3.158836 4.216448 13 S 4.821896 3.863751 2.552471 2.552462 3.863727 14 C 3.818370 2.562092 1.493577 2.449431 3.747166 15 H 4.124556 2.779799 2.172625 3.336533 4.521930 16 H 4.373270 3.099068 2.170242 3.061340 4.341962 17 C 4.274575 3.747169 2.449431 1.493577 2.562093 18 H 4.826335 4.521966 3.336552 2.172630 2.779794 19 H 4.867434 4.341915 3.061306 2.170239 3.099089 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415939 2.486860 0.000000 9 H 2.166471 4.313207 5.000957 0.000000 10 H 1.089495 2.483380 4.313207 2.486860 0.000000 11 O 6.112847 7.121928 5.481065 5.481068 7.121926 12 O 5.040761 5.965915 4.698110 4.697998 5.965857 13 S 4.821884 5.830778 4.385512 4.385476 5.830758 14 C 4.274569 4.709839 2.824587 4.606111 5.362489 15 H 4.826300 4.852642 2.667931 5.444236 5.893386 16 H 4.867467 5.218185 3.216655 5.169259 5.946487 17 C 3.818373 5.362497 4.606115 2.824587 4.709843 18 H 4.124571 5.893429 5.444278 2.667901 4.852652 19 H 4.373268 5.946448 5.169200 3.216707 5.218195 11 12 13 14 15 11 O 0.000000 12 O 2.488813 0.000000 13 S 1.444450 1.445155 0.000000 14 C 2.665267 2.639416 1.785600 0.000000 15 H 3.237139 2.834578 2.444325 1.106382 0.000000 16 H 2.797581 3.567411 2.440738 1.107047 1.747145 17 C 2.665279 2.639400 1.785598 2.647089 3.625660 18 H 3.237145 2.834563 2.444324 3.625666 4.503569 19 H 2.797605 3.567403 2.440740 3.145232 4.218747 16 17 18 19 16 H 0.000000 17 C 3.145246 0.000000 18 H 4.218761 1.106382 0.000000 19 H 3.274152 1.107048 1.747145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858596 0.7079363 0.6311435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7843725938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954994469835E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583611 0.000012712 -0.001295578 2 6 -0.000364173 -0.000037295 -0.000142796 3 6 -0.000178256 -0.000001788 0.000868747 4 6 -0.000178343 0.000000379 0.000868557 5 6 -0.000364442 0.000037366 -0.000143838 6 6 -0.000583825 -0.000011020 -0.001296319 7 1 -0.000052605 -0.000003959 -0.000190100 8 1 -0.000030050 -0.000003164 -0.000013271 9 1 -0.000030089 0.000003173 -0.000013430 10 1 -0.000052623 0.000004230 -0.000190220 11 8 -0.000818695 0.000001036 -0.002062189 12 8 0.002881517 0.000000993 0.000040123 13 16 0.000849450 0.000000044 0.000203446 14 6 -0.000189509 0.000127181 0.001359912 15 1 -0.000025386 -0.000042567 0.000175053 16 1 -0.000032226 0.000087180 0.000148241 17 6 -0.000189525 -0.000129375 0.001360261 18 1 -0.000025420 0.000042341 0.000175202 19 1 -0.000032188 -0.000087467 0.000148200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881517 RMS 0.000647875 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005349816 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.96852 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076964 0.697035 0.106666 2 6 0 -1.890684 1.412083 -0.122566 3 6 0 -0.706882 0.711990 -0.326715 4 6 0 -0.706752 -0.711640 -0.327728 5 6 0 -1.890420 -1.412236 -0.124533 6 6 0 -3.076831 -0.697730 0.105706 7 1 0 -4.001916 1.241163 0.294768 8 1 0 -1.897490 2.500271 -0.118092 9 1 0 -1.897022 -2.500431 -0.121573 10 1 0 -4.001678 -1.242293 0.293070 11 8 0 2.958686 0.000690 -0.568008 12 8 0 1.715362 -0.001024 1.588138 13 16 0 1.701233 0.000046 0.143058 14 6 0 0.651037 1.324890 -0.430724 15 1 0 0.745450 2.248792 0.170823 16 1 0 0.887492 1.646897 -1.463311 17 6 0 0.651274 -1.324143 -0.432664 18 1 0 0.745868 -2.248916 0.167515 19 1 0 0.887765 -1.644579 -1.465731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403958 0.000000 3 C 2.409426 1.390394 0.000000 4 C 2.791230 2.440078 1.423630 0.000000 5 C 2.431124 2.824320 2.440078 1.390393 0.000000 6 C 1.394766 2.431124 2.791230 2.409426 1.403958 7 H 1.089493 2.158861 3.394630 3.880598 3.416834 8 H 2.166411 1.088219 2.158476 3.431934 3.912519 9 H 3.415867 3.912519 3.431934 2.158476 1.088219 10 H 2.156579 3.416834 3.880598 3.394631 2.158861 11 O 6.113031 5.070191 3.741732 3.741736 5.070194 12 O 5.064428 4.234023 3.168962 3.168936 4.233961 13 S 4.828900 3.868627 2.554715 2.554707 3.868606 14 C 3.818505 2.561818 1.493455 2.449827 3.747615 15 H 4.125883 2.781252 2.172227 3.334906 4.520860 16 H 4.368520 3.093702 2.169775 3.064940 4.343664 17 C 4.275020 3.747618 2.449827 1.493455 2.561819 18 H 4.826631 4.520892 3.334923 2.172231 2.781247 19 H 4.865661 4.343622 3.064910 2.169772 3.093721 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486848 0.000000 9 H 2.166411 4.313171 5.000704 0.000000 10 H 1.089493 2.483457 4.313171 2.486848 0.000000 11 O 6.113031 7.122720 5.480217 5.480221 7.122719 12 O 5.064397 5.991920 4.713852 4.713753 5.991869 13 S 4.828890 5.838604 4.389776 4.389744 5.838587 14 C 4.275015 4.709917 2.823872 4.606654 5.363027 15 H 4.826600 4.854705 2.670551 5.442727 5.893881 16 H 4.865691 5.211695 3.208424 5.172438 5.944432 17 C 3.818508 5.363033 4.606658 2.823871 4.709920 18 H 4.125896 5.893920 5.442765 2.670524 4.854713 19 H 4.368519 5.944396 5.172384 3.208470 5.211704 11 12 13 14 15 11 O 0.000000 12 O 2.488941 0.000000 13 S 1.444578 1.445149 0.000000 14 C 2.664131 2.639439 1.785315 0.000000 15 H 3.240101 2.830404 2.443594 1.106512 0.000000 16 H 2.793101 3.565439 2.440229 1.107174 1.747240 17 C 2.664141 2.639425 1.785313 2.649033 3.624766 18 H 3.240106 2.830390 2.443593 3.624772 4.497709 19 H 2.793122 3.565432 2.440230 3.153574 4.225743 16 17 18 19 16 H 0.000000 17 C 3.153587 0.000000 18 H 4.225755 1.106512 0.000000 19 H 3.291477 1.107175 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881908 0.7063887 0.6296387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6974800621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958275541198E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 6 -0.000546312 0.000012614 -0.001250740 2 6 -0.000344778 -0.000036478 -0.000141459 3 6 -0.000172337 -0.000001283 0.000835114 4 6 -0.000172414 -0.000000062 0.000834945 5 6 -0.000345007 0.000036562 -0.000142380 6 6 -0.000546496 -0.000010970 -0.001251400 7 1 -0.000048348 -0.000003925 -0.000183196 8 1 -0.000028417 -0.000003100 -0.000013144 9 1 -0.000028451 0.000003109 -0.000013286 10 1 -0.000048362 0.000004187 -0.000183303 11 8 -0.000827600 0.000001018 -0.001983172 12 8 0.002781704 0.000000915 0.000013282 13 16 0.000803067 0.000000026 0.000199001 14 6 -0.000182551 0.000122910 0.001323608 15 1 -0.000024808 -0.000043012 0.000170153 16 1 -0.000030761 0.000084706 0.000145912 17 6 -0.000182561 -0.000125027 0.001323905 18 1 -0.000024840 0.000042791 0.000170292 19 1 -0.000030727 -0.000084981 0.000145867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781704 RMS 0.000625492 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005587030 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.21288 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081448 0.697055 0.096472 2 6 0 -1.893422 1.411948 -0.123749 3 6 0 -0.708136 0.711898 -0.319928 4 6 0 -0.708007 -0.711558 -0.320942 5 6 0 -1.893160 -1.412101 -0.125722 6 6 0 -3.081317 -0.697737 0.095507 7 1 0 -4.007840 1.241212 0.277246 8 1 0 -1.900205 2.500146 -0.119391 9 1 0 -1.899741 -2.500305 -0.122886 10 1 0 -4.007604 -1.242318 0.275538 11 8 0 2.953797 0.000696 -0.580304 12 8 0 1.732398 -0.001019 1.588478 13 16 0 1.703556 0.000046 0.143619 14 6 0 0.649479 1.325850 -0.419868 15 1 0 0.743078 2.245739 0.188160 16 1 0 0.884771 1.655629 -1.450400 17 6 0 0.649716 -1.325120 -0.421805 18 1 0 0.743493 -2.245887 0.184864 19 1 0 0.885048 -1.653336 -1.452827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409610 1.390489 0.000000 4 C 2.791352 2.439953 1.423456 0.000000 5 C 2.431036 2.824050 2.439953 1.390489 0.000000 6 C 1.394792 2.431036 2.791352 2.409610 1.403914 7 H 1.089490 2.158868 3.394825 3.880726 3.416771 8 H 2.166349 1.088228 2.158489 3.431763 3.912258 9 H 3.415796 3.912258 3.431763 2.158489 1.088228 10 H 2.156617 3.416771 3.880726 3.394825 2.158868 11 O 6.112865 5.069083 3.739432 3.739436 5.069086 12 O 5.087878 4.251443 3.179068 3.179045 4.251389 13 S 4.835732 3.873397 2.556926 2.556919 3.873380 14 C 3.818613 2.561532 1.493333 2.450222 3.748055 15 H 4.127206 2.782738 2.171830 3.333232 4.519742 16 H 4.363780 3.088324 2.169320 3.068581 4.345416 17 C 4.275440 3.748057 2.450222 1.493333 2.561533 18 H 4.826893 4.519771 3.333247 2.171833 2.782734 19 H 4.863924 4.345379 3.068555 2.169317 3.088340 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486837 0.000000 9 H 2.166349 4.313136 5.000453 0.000000 10 H 1.089490 2.483531 4.313136 2.486837 0.000000 11 O 6.112865 7.123107 5.479144 5.479149 7.123107 12 O 5.087851 6.017707 4.729529 4.729443 6.017663 13 S 4.835724 5.846229 4.393947 4.393920 5.846215 14 C 4.275436 4.709963 2.823145 4.607189 5.363535 15 H 4.826866 4.856772 2.673249 5.441156 5.894333 16 H 4.863950 5.205204 3.200139 5.175673 5.942415 17 C 3.818616 5.363540 4.607192 2.823145 4.709966 18 H 4.127218 5.894367 5.441190 2.673224 4.856779 19 H 4.363778 5.942383 5.175626 3.200180 5.205212 11 12 13 14 15 11 O 0.000000 12 O 2.489063 0.000000 13 S 1.444703 1.445147 0.000000 14 C 2.663015 2.639460 1.785036 0.000000 15 H 3.243151 2.826228 2.442875 1.106641 0.000000 16 H 2.788680 3.563388 2.439726 1.107300 1.747337 17 C 2.663024 2.639447 1.785035 2.650971 3.623784 18 H 3.243156 2.826216 2.442875 3.623789 4.491628 19 H 2.788699 3.563382 2.439727 3.161970 4.232704 16 17 18 19 16 H 0.000000 17 C 3.161981 0.000000 18 H 4.232715 1.106641 0.000000 19 H 3.308966 1.107300 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904345 0.7048808 0.6281733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6126718123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961444647180E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510570 0.000012546 -0.001206714 2 6 -0.000326007 -0.000035673 -0.000139812 3 6 -0.000166393 -0.000000809 0.000802366 4 6 -0.000166458 -0.000000476 0.000802213 5 6 -0.000326201 0.000035766 -0.000140619 6 6 -0.000510726 -0.000010948 -0.001207301 7 1 -0.000044289 -0.000003892 -0.000176442 8 1 -0.000026835 -0.000003035 -0.000012982 9 1 -0.000026863 0.000003045 -0.000013107 10 1 -0.000044300 0.000004145 -0.000176536 11 8 -0.000834451 0.000000996 -0.001905431 12 8 0.002683083 0.000000843 -0.000012268 13 16 0.000758495 0.000000011 0.000194282 14 6 -0.000175664 0.000118607 0.001287273 15 1 -0.000024216 -0.000043419 0.000165201 16 1 -0.000029360 0.000082181 0.000143536 17 6 -0.000175671 -0.000120646 0.001287523 18 1 -0.000024246 0.000043204 0.000165331 19 1 -0.000029329 -0.000082446 0.000143487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683083 RMS 0.000603515 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005840185 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.45724 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085793 0.697075 0.086287 2 6 0 -1.896101 1.411815 -0.124957 3 6 0 -0.709386 0.711806 -0.313174 4 6 0 -0.709257 -0.711476 -0.314189 5 6 0 -1.895841 -1.411967 -0.126938 6 6 0 -3.085663 -0.697744 0.085318 7 1 0 -4.013559 1.241260 0.259766 8 1 0 -1.902858 2.500022 -0.120719 9 1 0 -1.902398 -2.500181 -0.124226 10 1 0 -4.013326 -1.242343 0.258047 11 8 0 2.948696 0.000703 -0.592550 12 8 0 1.749417 -0.001014 1.588676 13 16 0 1.705821 0.000046 0.144185 14 6 0 0.647924 1.326807 -0.408934 15 1 0 0.740686 2.242573 0.205645 16 1 0 0.882101 1.664439 -1.437308 17 6 0 0.648161 -1.326094 -0.410869 18 1 0 0.741098 -2.242746 0.202361 19 1 0 0.882381 -1.662172 -1.439743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403867 0.000000 3 C 2.409792 1.390586 0.000000 4 C 2.791473 2.439830 1.423283 0.000000 5 C 2.430948 2.823783 2.439830 1.390586 0.000000 6 C 1.394819 2.430948 2.791472 2.409792 1.403867 7 H 1.089488 2.158873 3.395018 3.880853 3.416707 8 H 2.166288 1.088237 2.158502 3.431594 3.912001 9 H 3.415726 3.912001 3.431594 2.158502 1.088237 10 H 2.156655 3.416707 3.880852 3.395018 2.158873 11 O 6.112349 5.067735 3.737015 3.737018 5.067738 12 O 5.111140 4.268773 3.189178 3.189158 4.268726 13 S 4.842392 3.878063 2.559102 2.559096 3.878048 14 C 3.818697 2.561236 1.493213 2.450616 3.748485 15 H 4.128528 2.784259 2.171434 3.331511 4.518578 16 H 4.359050 3.082935 2.168875 3.072262 4.347218 17 C 4.275838 3.748488 2.450615 1.493213 2.561237 18 H 4.827123 4.518603 3.331525 2.171437 2.784255 19 H 4.862223 4.347185 3.072239 2.168872 3.082949 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415726 2.486827 0.000000 9 H 2.166288 4.313100 5.000204 0.000000 10 H 1.089488 2.483604 4.313100 2.486827 0.000000 11 O 6.112350 7.123091 5.477846 5.477851 7.123091 12 O 5.111117 6.043273 4.745137 4.745062 6.043234 13 S 4.842385 5.853655 4.398025 4.398001 5.853643 14 C 4.275834 4.709979 2.822409 4.607715 5.364014 15 H 4.827099 4.858848 2.676027 5.439523 5.894744 16 H 4.862247 5.198714 3.191802 5.178965 5.940439 17 C 3.818699 5.364019 4.607717 2.822409 4.709981 18 H 4.128538 5.894774 5.439553 2.676005 4.858854 19 H 4.359048 5.940411 5.178923 3.191839 5.198721 11 12 13 14 15 11 O 0.000000 12 O 2.489180 0.000000 13 S 1.444824 1.445149 0.000000 14 C 2.661920 2.639477 1.784764 0.000000 15 H 3.246291 2.822055 2.442169 1.106769 0.000000 16 H 2.784323 3.561257 2.439230 1.107424 1.747436 17 C 2.661928 2.639466 1.784763 2.652902 3.622711 18 H 3.246295 2.822044 2.442168 3.622716 4.485319 19 H 2.784339 3.561252 2.439231 3.170415 4.239624 16 17 18 19 16 H 0.000000 17 C 3.170425 0.000000 18 H 4.239633 1.106769 0.000000 19 H 3.326612 1.107424 1.747436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925926 0.7034126 0.6267470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5299530626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964503737327E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476362 0.000012466 -0.001163481 2 6 -0.000307820 -0.000034877 -0.000137905 3 6 -0.000160458 -0.000000328 0.000770470 4 6 -0.000160515 -0.000000898 0.000770336 5 6 -0.000307984 0.000034978 -0.000138610 6 6 -0.000476497 -0.000010916 -0.001164000 7 1 -0.000040421 -0.000003860 -0.000169832 8 1 -0.000025302 -0.000002971 -0.000012791 9 1 -0.000025326 0.000002982 -0.000012900 10 1 -0.000040429 0.000004104 -0.000169914 11 8 -0.000839331 0.000000974 -0.001829014 12 8 0.002585738 0.000000778 -0.000036504 13 16 0.000715688 -0.000000001 0.000189348 14 6 -0.000168857 0.000114277 0.001250942 15 1 -0.000023612 -0.000043787 0.000160204 16 1 -0.000028019 0.000079613 0.000141114 17 6 -0.000168861 -0.000116243 0.001251149 18 1 -0.000023640 0.000043578 0.000160326 19 1 -0.000027991 -0.000079867 0.000141062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585738 RMS 0.000581947 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006110422 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.70160 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089999 0.697096 0.076110 2 6 0 -1.898719 1.411683 -0.126192 3 6 0 -0.710631 0.711715 -0.306453 4 6 0 -0.710503 -0.711395 -0.307468 5 6 0 -1.898460 -1.411835 -0.128179 6 6 0 -3.089870 -0.697751 0.075137 7 1 0 -4.019076 1.241308 0.242326 8 1 0 -1.905449 2.499900 -0.122074 9 1 0 -1.904991 -2.500058 -0.125592 10 1 0 -4.018845 -1.242366 0.240599 11 8 0 2.943385 0.000709 -0.604743 12 8 0 1.766416 -0.001009 1.588728 13 16 0 1.708026 0.000046 0.144755 14 6 0 0.646371 1.327759 -0.397924 15 1 0 0.738273 2.239290 0.223273 16 1 0 0.879479 1.673325 -1.424035 17 6 0 0.646608 -1.327064 -0.399857 18 1 0 0.738683 -2.239488 0.220001 19 1 0 0.879762 -1.671082 -1.426478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403819 0.000000 3 C 2.409971 1.390685 0.000000 4 C 2.791592 2.439710 1.423110 0.000000 5 C 2.430862 2.823519 2.439709 1.390685 0.000000 6 C 1.394848 2.430862 2.791592 2.409971 1.403819 7 H 1.089485 2.158876 3.395208 3.880977 3.416643 8 H 2.166227 1.088245 2.158517 3.431426 3.911746 9 H 3.415658 3.911746 3.431426 2.158517 1.088245 10 H 2.156694 3.416643 3.880976 3.395208 2.158876 11 O 6.111484 5.066145 3.734479 3.734482 5.066148 12 O 5.134212 4.286008 3.199288 3.199271 4.285967 13 S 4.848880 3.882621 2.561242 2.561237 3.882608 14 C 3.818757 2.560931 1.493095 2.451008 3.748907 15 H 4.129853 2.785819 2.171041 3.329742 4.517366 16 H 4.354332 3.077537 2.168440 3.075980 4.349069 17 C 4.276213 3.748909 2.451007 1.493095 2.560931 18 H 4.827322 4.517388 3.329754 2.171044 2.785815 19 H 4.860560 4.349040 3.075959 2.168438 3.077550 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415658 2.486818 0.000000 9 H 2.166227 4.313065 4.999959 0.000000 10 H 1.089485 2.483675 4.313065 2.486818 0.000000 11 O 6.111485 7.122673 5.476323 5.476328 7.122674 12 O 5.134191 6.068613 4.760671 4.760605 6.068580 13 S 4.848873 5.860883 4.402008 4.401988 5.860872 14 C 4.276210 4.709967 2.821665 4.608231 5.364466 15 H 4.827301 4.860936 2.678889 5.437827 5.895117 16 H 4.860581 5.192228 3.183418 5.182311 5.938505 17 C 3.818759 5.364470 4.608233 2.821665 4.709969 18 H 4.129862 5.895143 5.437854 2.678870 4.860941 19 H 4.354331 5.938479 5.182274 3.183451 5.192234 11 12 13 14 15 11 O 0.000000 12 O 2.489292 0.000000 13 S 1.444943 1.445154 0.000000 14 C 2.660847 2.639491 1.784498 0.000000 15 H 3.249519 2.817887 2.441475 1.106897 0.000000 16 H 2.780034 3.559044 2.438741 1.107547 1.747536 17 C 2.660854 2.639481 1.784497 2.654823 3.621543 18 H 3.249522 2.817878 2.441475 3.621547 4.478780 19 H 2.780049 3.559040 2.438742 3.178906 4.246494 16 17 18 19 16 H 0.000000 17 C 3.178915 0.000000 18 H 4.246502 1.106897 0.000000 19 H 3.344407 1.107547 1.747536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946672 0.7019838 0.6253597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4493282825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967454760030E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443651 0.000012374 -0.001121032 2 6 -0.000290217 -0.000034092 -0.000135771 3 6 -0.000154550 0.000000161 0.000739401 4 6 -0.000154598 -0.000001331 0.000739284 5 6 -0.000290354 0.000034201 -0.000136386 6 6 -0.000443765 -0.000010873 -0.001121487 7 1 -0.000036738 -0.000003830 -0.000163364 8 1 -0.000023821 -0.000002909 -0.000012575 9 1 -0.000023841 0.000002920 -0.000012670 10 1 -0.000036745 0.000004065 -0.000163435 11 8 -0.000842314 0.000000950 -0.001753959 12 8 0.002489737 0.000000720 -0.000059413 13 16 0.000674604 -0.000000011 0.000184242 14 6 -0.000162139 0.000109931 0.001214649 15 1 -0.000022999 -0.000044116 0.000155169 16 1 -0.000026736 0.000077005 0.000138651 17 6 -0.000162140 -0.000111829 0.001214817 18 1 -0.000023024 0.000043912 0.000155283 19 1 -0.000026710 -0.000077248 0.000138596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489737 RMS 0.000560786 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006399025 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.94596 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094067 0.697118 0.065942 2 6 0 -1.901276 1.411554 -0.127451 3 6 0 -0.711870 0.711624 -0.299763 4 6 0 -0.711742 -0.711315 -0.300779 5 6 0 -1.901018 -1.411704 -0.129443 6 6 0 -3.093938 -0.697760 0.064965 7 1 0 -4.024391 1.241354 0.224927 8 1 0 -1.907976 2.499780 -0.123455 9 1 0 -1.907520 -2.499936 -0.126982 10 1 0 -4.024162 -1.242389 0.223193 11 8 0 2.937864 0.000716 -0.616881 12 8 0 1.783391 -0.001005 1.588634 13 16 0 1.710172 0.000046 0.145329 14 6 0 0.644822 1.328705 -0.386839 15 1 0 0.735841 2.235890 0.241040 16 1 0 0.876905 1.682281 -1.410582 17 6 0 0.645058 -1.328027 -0.388771 18 1 0 0.736249 -2.236113 0.237779 19 1 0 0.877192 -1.680063 -1.413033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410148 1.390784 0.000000 4 C 2.791709 2.439591 1.422939 0.000000 5 C 2.430776 2.823259 2.439591 1.390784 0.000000 6 C 1.394878 2.430776 2.791709 2.410148 1.403770 7 H 1.089483 2.158879 3.395396 3.881099 3.416579 8 H 2.166165 1.088254 2.158531 3.431261 3.911495 9 H 3.415592 3.911495 3.431260 2.158531 1.088254 10 H 2.156732 3.416579 3.881099 3.395396 2.158879 11 O 6.110271 5.064314 3.731823 3.731826 5.064317 12 O 5.157088 4.303143 3.209394 3.209379 4.303107 13 S 4.855196 3.887071 2.563345 2.563340 3.887060 14 C 3.818795 2.560616 1.492978 2.451398 3.749319 15 H 4.131182 2.787418 2.170650 3.327924 4.516107 16 H 4.349630 3.072133 2.168017 3.079734 4.350967 17 C 4.276568 3.749321 2.451397 1.492978 2.560617 18 H 4.827493 4.516127 3.327934 2.170652 2.787415 19 H 4.858935 4.350942 3.079716 2.168015 3.072144 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166165 4.313031 4.999717 0.000000 10 H 1.089483 2.483744 4.313031 2.486809 0.000000 11 O 6.110271 7.121855 5.474573 5.474578 7.121856 12 O 5.157070 6.093725 4.776124 4.776068 6.093696 13 S 4.855190 5.867913 4.405895 4.405878 5.867904 14 C 4.276565 4.709929 2.820915 4.608738 5.364892 15 H 4.827475 4.863041 2.681839 5.436069 5.895453 16 H 4.858953 5.185750 3.174990 5.185710 5.936612 17 C 3.818797 5.364895 4.608740 2.820915 4.709931 18 H 4.131190 5.895476 5.436092 2.681822 4.863045 19 H 4.349629 5.936590 5.185678 3.175018 5.185755 11 12 13 14 15 11 O 0.000000 12 O 2.489399 0.000000 13 S 1.445057 1.445162 0.000000 14 C 2.659796 2.639500 1.784239 0.000000 15 H 3.252835 2.813729 2.440795 1.107023 0.000000 16 H 2.775819 3.556749 2.438260 1.107668 1.747637 17 C 2.659802 2.639492 1.784239 2.656732 3.620277 18 H 3.252838 2.813721 2.440795 3.620281 4.472004 19 H 2.775832 3.556746 2.438261 3.187437 4.253307 16 17 18 19 16 H 0.000000 17 C 3.187445 0.000000 18 H 4.253315 1.107023 0.000000 19 H 3.362345 1.107668 1.747637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966599 0.7005945 0.6240110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3708013352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970299660873E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412396 0.000012274 -0.001079362 2 6 -0.000273200 -0.000033319 -0.000133437 3 6 -0.000148677 0.000000654 0.000709138 4 6 -0.000148720 -0.000001769 0.000709033 5 6 -0.000273313 0.000033433 -0.000133967 6 6 -0.000412492 -0.000010821 -0.001079761 7 1 -0.000033236 -0.000003800 -0.000157034 8 1 -0.000022391 -0.000002847 -0.000012338 9 1 -0.000022407 0.000002858 -0.000012421 10 1 -0.000033241 0.000004027 -0.000157096 11 8 -0.000843471 0.000000924 -0.001680301 12 8 0.002395137 0.000000667 -0.000080987 13 16 0.000635202 -0.000000022 0.000179003 14 6 -0.000155516 0.000105584 0.001178423 15 1 -0.000022377 -0.000044404 0.000150102 16 1 -0.000025507 0.000074360 0.000136147 17 6 -0.000155515 -0.000107409 0.001178557 18 1 -0.000022400 0.000044205 0.000150210 19 1 -0.000025483 -0.000074595 0.000136090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395137 RMS 0.000540034 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006707060 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.19032 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097996 0.697141 0.055784 2 6 0 -1.903770 1.411426 -0.128734 3 6 0 -0.713101 0.711533 -0.293104 4 6 0 -0.712974 -0.711235 -0.294122 5 6 0 -1.903514 -1.411575 -0.130731 6 6 0 -3.097868 -0.697768 0.054803 7 1 0 -4.029506 1.241400 0.207570 8 1 0 -1.910438 2.499661 -0.124859 9 1 0 -1.909985 -2.499816 -0.128396 10 1 0 -4.029278 -1.242411 0.205828 11 8 0 2.932133 0.000723 -0.628962 12 8 0 1.800339 -0.001001 1.588392 13 16 0 1.712260 0.000046 0.145906 14 6 0 0.643276 1.329644 -0.375680 15 1 0 0.733391 2.232369 0.258942 16 1 0 0.874378 1.691306 -1.396947 17 6 0 0.643513 -1.328983 -0.377611 18 1 0 0.733797 -2.232617 0.255691 19 1 0 0.874668 -1.689111 -1.399407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410322 1.390884 0.000000 4 C 2.791825 2.439475 1.422768 0.000000 5 C 2.430691 2.823002 2.439475 1.390884 0.000000 6 C 1.394909 2.430691 2.791825 2.410322 1.403719 7 H 1.089480 2.158880 3.395581 3.881219 3.416514 8 H 2.166104 1.088262 2.158547 3.431097 3.911247 9 H 3.415527 3.911247 3.431097 2.158547 1.088262 10 H 2.156770 3.416514 3.881219 3.395581 2.158880 11 O 6.108709 5.062239 3.729046 3.729049 5.062242 12 O 5.179766 4.320173 3.219490 3.219477 4.320142 13 S 4.861339 3.891412 2.565409 2.565405 3.891403 14 C 3.818813 2.560295 1.492862 2.451785 3.749723 15 H 4.132520 2.789060 2.170262 3.326057 4.514802 16 H 4.344945 3.066725 2.167605 3.083522 4.352913 17 C 4.276902 3.749724 2.451785 1.492863 2.560295 18 H 4.827637 4.514819 3.326066 2.170264 2.789057 19 H 4.857349 4.352891 3.083507 2.167604 3.066734 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486800 0.000000 9 H 2.166104 4.312996 4.999479 0.000000 10 H 1.089480 2.483811 4.312996 2.486800 0.000000 11 O 6.108710 7.120638 5.472597 5.472602 7.120639 12 O 5.179751 6.118604 4.791493 4.791445 6.118579 13 S 4.861335 5.874745 4.409686 4.409672 5.874737 14 C 4.276900 4.709868 2.820161 4.609236 5.365294 15 H 4.827621 4.865166 2.684880 5.434247 5.895755 16 H 4.857365 5.179282 3.166520 5.189162 5.934764 17 C 3.818815 5.365296 4.609237 2.820161 4.709869 18 H 4.132527 5.895775 5.434267 2.684865 4.865170 19 H 4.344944 5.934744 5.189133 3.166545 5.179286 11 12 13 14 15 11 O 0.000000 12 O 2.489502 0.000000 13 S 1.445169 1.445172 0.000000 14 C 2.658769 2.639506 1.783987 0.000000 15 H 3.256238 2.809583 2.440129 1.107149 0.000000 16 H 2.771683 3.554370 2.437786 1.107787 1.747740 17 C 2.658774 2.639499 1.783987 2.658628 3.618909 18 H 3.256240 2.809576 2.440128 3.618913 4.464987 19 H 2.771694 3.554367 2.437787 3.196004 4.260057 16 17 18 19 16 H 0.000000 17 C 3.196011 0.000000 18 H 4.260064 1.107149 0.000000 19 H 3.380418 1.107787 1.747740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985726 0.6992443 0.6227007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2943759049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973040379875E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382574 0.000012136 -0.001038464 2 6 -0.000256739 -0.000032553 -0.000130929 3 6 -0.000142865 0.000001171 0.000679660 4 6 -0.000142900 -0.000002233 0.000679566 5 6 -0.000256833 0.000032671 -0.000131382 6 6 -0.000382654 -0.000010733 -0.001038816 7 1 -0.000029914 -0.000003770 -0.000150839 8 1 -0.000021009 -0.000002787 -0.000012082 9 1 -0.000021023 0.000002799 -0.000012153 10 1 -0.000029917 0.000003988 -0.000150892 11 8 -0.000842886 0.000000898 -0.001608057 12 8 0.002301989 0.000000620 -0.000101221 13 16 0.000597475 -0.000000030 0.000173649 14 6 -0.000148995 0.000101241 0.001142294 15 1 -0.000021749 -0.000044648 0.000145008 16 1 -0.000024333 0.000071685 0.000133606 17 6 -0.000148993 -0.000102999 0.001142397 18 1 -0.000021770 0.000044456 0.000145109 19 1 -0.000024312 -0.000071911 0.000133547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301989 RMS 0.000519688 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007035926 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.43468 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101787 0.697163 0.045636 2 6 0 -1.906200 1.411301 -0.130040 3 6 0 -0.714325 0.711444 -0.286477 4 6 0 -0.714198 -0.711155 -0.287495 5 6 0 -1.905945 -1.411449 -0.132042 6 6 0 -3.101660 -0.697777 0.044652 7 1 0 -4.034421 1.241444 0.190253 8 1 0 -1.912836 2.499545 -0.126288 9 1 0 -1.912384 -2.499698 -0.129832 10 1 0 -4.034195 -1.242432 0.188506 11 8 0 2.926194 0.000730 -0.640982 12 8 0 1.817257 -0.000996 1.588000 13 16 0 1.714288 0.000046 0.146487 14 6 0 0.641734 1.330575 -0.364450 15 1 0 0.730923 2.228725 0.276974 16 1 0 0.871898 1.700393 -1.383131 17 6 0 0.641971 -1.329931 -0.366380 18 1 0 0.731328 -2.228999 0.273734 19 1 0 0.872191 -1.698223 -1.385601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403667 0.000000 3 C 2.410493 1.390985 0.000000 4 C 2.791939 2.439361 1.422600 0.000000 5 C 2.430607 2.822750 2.439361 1.390985 0.000000 6 C 1.394941 2.430607 2.791938 2.410493 1.403667 7 H 1.089478 2.158880 3.395763 3.881336 3.416449 8 H 2.166043 1.088271 2.158562 3.430935 3.911004 9 H 3.415464 3.911004 3.430935 2.158562 1.088271 10 H 2.156809 3.416449 3.881336 3.395763 2.158880 11 O 6.106801 5.059922 3.726147 3.726149 5.059925 12 O 5.202241 4.337093 3.229573 3.229562 4.337067 13 S 4.867312 3.895644 2.567432 2.567429 3.895636 14 C 3.818813 2.559968 1.492749 2.452170 3.750117 15 H 4.133869 2.790746 2.169876 3.324139 4.513451 16 H 4.340279 3.061314 2.167205 3.087343 4.354905 17 C 4.277218 3.750118 2.452170 1.492749 2.559968 18 H 4.827756 4.513465 3.324147 2.169878 2.790744 19 H 4.855803 4.354886 3.087330 2.167203 3.061322 6 7 8 9 10 6 C 0.000000 7 H 2.156809 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312962 4.999244 0.000000 10 H 1.089478 2.483877 4.312962 2.486793 0.000000 11 O 6.106802 7.119023 5.470393 5.470397 7.119025 12 O 5.202228 6.143247 4.806774 4.806732 6.143226 13 S 4.867308 5.881381 4.413380 4.413368 5.881375 14 C 4.277216 4.709784 2.819404 4.609724 5.365672 15 H 4.827742 4.867315 2.688015 5.432362 5.896025 16 H 4.855817 5.172828 3.158012 5.192663 5.932960 17 C 3.818814 5.365674 4.609725 2.819404 4.709785 18 H 4.133874 5.896042 5.432379 2.688002 4.867318 19 H 4.340278 5.932943 5.192639 3.158034 5.172831 11 12 13 14 15 11 O 0.000000 12 O 2.489599 0.000000 13 S 1.445276 1.445186 0.000000 14 C 2.657765 2.639507 1.783742 0.000000 15 H 3.259727 2.805453 2.439476 1.107273 0.000000 16 H 2.767629 3.551907 2.437320 1.107904 1.747843 17 C 2.657770 2.639501 1.783742 2.660507 3.617437 18 H 3.259729 2.805447 2.439476 3.617440 4.457726 19 H 2.767639 3.551905 2.437321 3.204602 4.266736 16 17 18 19 16 H 0.000000 17 C 3.204608 0.000000 18 H 4.266742 1.107273 0.000000 19 H 3.398617 1.107904 1.747843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004070 0.6979333 0.6214288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2200543705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975678849397E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354117 0.000012022 -0.000998343 2 6 -0.000240894 -0.000031806 -0.000128253 3 6 -0.000137097 0.000001665 0.000650952 4 6 -0.000137127 -0.000002677 0.000650871 5 6 -0.000240971 0.000031927 -0.000128642 6 6 -0.000354183 -0.000010666 -0.000998647 7 1 -0.000026755 -0.000003742 -0.000144781 8 1 -0.000019682 -0.000002727 -0.000011812 9 1 -0.000019693 0.000002739 -0.000011873 10 1 -0.000026757 0.000003951 -0.000144826 11 8 -0.000840584 0.000000871 -0.001537270 12 8 0.002210340 0.000000576 -0.000120127 13 16 0.000561315 -0.000000035 0.000168225 14 6 -0.000142575 0.000096912 0.001106285 15 1 -0.000021115 -0.000044849 0.000139894 16 1 -0.000023210 0.000068981 0.000131028 17 6 -0.000142571 -0.000098604 0.001106359 18 1 -0.000021135 0.000044662 0.000139991 19 1 -0.000023190 -0.000069199 0.000130969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210340 RMS 0.000499746 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007387758 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.67904 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105441 0.697187 0.035498 2 6 0 -1.908567 1.411177 -0.131369 3 6 0 -0.715541 0.711356 -0.279880 4 6 0 -0.715414 -0.711077 -0.280899 5 6 0 -1.908313 -1.411324 -0.133374 6 6 0 -3.105315 -0.697787 0.034511 7 1 0 -4.039139 1.241488 0.172978 8 1 0 -1.915167 2.499430 -0.127738 9 1 0 -1.914717 -2.499582 -0.131290 10 1 0 -4.038914 -1.242451 0.171225 11 8 0 2.920047 0.000736 -0.652940 12 8 0 1.834141 -0.000992 1.587456 13 16 0 1.716257 0.000046 0.147069 14 6 0 0.640197 1.331496 -0.353149 15 1 0 0.728440 2.224957 0.295132 16 1 0 0.869465 1.709541 -1.369134 17 6 0 0.640433 -1.330870 -0.355078 18 1 0 0.728842 -2.225257 0.291901 19 1 0 0.869761 -1.707394 -1.371614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410661 1.391085 0.000000 4 C 2.792050 2.439250 1.422433 0.000000 5 C 2.430525 2.822502 2.439250 1.391085 0.000000 6 C 1.394974 2.430525 2.792050 2.410661 1.403615 7 H 1.089476 2.158879 3.395943 3.881452 3.416385 8 H 2.165982 1.088279 2.158578 3.430776 3.910764 9 H 3.415402 3.910764 3.430776 2.158578 1.088279 10 H 2.156847 3.416385 3.881452 3.395943 2.158879 11 O 6.104547 5.057360 3.723123 3.723125 5.057363 12 O 5.224509 4.353900 3.239639 3.239630 4.353878 13 S 4.873112 3.899765 2.569414 2.569411 3.899759 14 C 3.818795 2.559635 1.492637 2.452551 3.750502 15 H 4.135231 2.792480 2.169495 3.322171 4.512053 16 H 4.335635 3.055903 2.166815 3.091195 4.356943 17 C 4.277515 3.750503 2.452551 1.492637 2.559635 18 H 4.827851 4.512066 3.322178 2.169496 2.792478 19 H 4.854297 4.356926 3.091183 2.166814 3.055910 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415402 2.486786 0.000000 9 H 2.165982 4.312929 4.999013 0.000000 10 H 1.089476 2.483940 4.312929 2.486786 0.000000 11 O 6.104548 7.117013 5.467961 5.467965 7.117014 12 O 5.224498 6.167651 4.821961 4.821926 6.167633 13 S 4.873109 5.887821 4.416976 4.416966 5.887816 14 C 4.277514 4.709681 2.818645 4.610202 5.366027 15 H 4.827839 4.869491 2.691247 5.430412 5.896264 16 H 4.854309 5.166389 3.149470 5.196214 5.931201 17 C 3.818796 5.366029 4.610203 2.818645 4.709682 18 H 4.135236 5.896279 5.430428 2.691235 4.869493 19 H 4.335633 5.931186 5.196193 3.149489 5.166392 11 12 13 14 15 11 O 0.000000 12 O 2.489693 0.000000 13 S 1.445380 1.445203 0.000000 14 C 2.656786 2.639503 1.783504 0.000000 15 H 3.263301 2.801344 2.438839 1.107396 0.000000 16 H 2.763663 3.549359 2.436863 1.108019 1.747948 17 C 2.656790 2.639498 1.783503 2.662367 3.615857 18 H 3.263303 2.801339 2.438839 3.615860 4.450215 19 H 2.763671 3.549357 2.436864 3.213227 4.273336 16 17 18 19 16 H 0.000000 17 C 3.213232 0.000000 18 H 4.273341 1.107396 0.000000 19 H 3.416936 1.108019 1.747948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021648 0.6966613 0.6201949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1478395948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978216991543E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327007 0.000011900 -0.000958991 2 6 -0.000225627 -0.000031073 -0.000125434 3 6 -0.000131399 0.000002159 0.000623003 4 6 -0.000131423 -0.000003122 0.000622932 5 6 -0.000225690 0.000031195 -0.000125761 6 6 -0.000327062 -0.000010592 -0.000959255 7 1 -0.000023760 -0.000003714 -0.000138856 8 1 -0.000018404 -0.000002669 -0.000011528 9 1 -0.000018413 0.000002681 -0.000011580 10 1 -0.000023761 0.000003915 -0.000138893 11 8 -0.000836650 0.000000842 -0.001467952 12 8 0.002120224 0.000000538 -0.000137710 13 16 0.000526723 -0.000000040 0.000162747 14 6 -0.000136266 0.000092605 0.001070419 15 1 -0.000020477 -0.000045005 0.000134764 16 1 -0.000022135 0.000066254 0.000128415 17 6 -0.000136262 -0.000094234 0.001070471 18 1 -0.000020495 0.000044824 0.000134856 19 1 -0.000022117 -0.000066464 0.000128354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120224 RMS 0.000480207 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007763889 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.92340 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108957 0.697210 0.025370 2 6 0 -1.910869 1.411056 -0.132719 3 6 0 -0.716746 0.711268 -0.273314 4 6 0 -0.716619 -0.711000 -0.274334 5 6 0 -1.910615 -1.411202 -0.134728 6 6 0 -3.108831 -0.697797 0.024381 7 1 0 -4.043660 1.241531 0.155745 8 1 0 -1.917431 2.499317 -0.129209 9 1 0 -1.916982 -2.499468 -0.132768 10 1 0 -4.043436 -1.242470 0.153987 11 8 0 2.913692 0.000743 -0.664832 12 8 0 1.850988 -0.000988 1.586760 13 16 0 1.718167 0.000045 0.147654 14 6 0 0.638664 1.332408 -0.341778 15 1 0 0.725941 2.221062 0.313410 16 1 0 0.867077 1.718744 -1.354956 17 6 0 0.638901 -1.331798 -0.343707 18 1 0 0.726342 -2.221387 0.310190 19 1 0 0.867375 -1.716621 -1.357446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403561 0.000000 3 C 2.410826 1.391186 0.000000 4 C 2.792160 2.439141 1.422268 0.000000 5 C 2.430443 2.822258 2.439141 1.391186 0.000000 6 C 1.395007 2.430443 2.792160 2.410826 1.403561 7 H 1.089474 2.158877 3.396119 3.881565 3.416321 8 H 2.165922 1.088287 2.158595 3.430619 3.910529 9 H 3.415342 3.910529 3.430619 2.158595 1.088287 10 H 2.156885 3.416321 3.881565 3.396119 2.158877 11 O 6.101946 5.054554 3.719975 3.719977 5.054556 12 O 5.246568 4.370588 3.249684 3.249676 4.370570 13 S 4.878742 3.903775 2.571353 2.571351 3.903770 14 C 3.818761 2.559298 1.492528 2.452928 3.750878 15 H 4.136609 2.794263 2.169117 3.320152 4.510609 16 H 4.331014 3.050495 2.166438 3.095076 4.359024 17 C 4.277795 3.750879 2.452928 1.492528 2.559299 18 H 4.827924 4.510620 3.320158 2.169118 2.794261 19 H 4.852833 4.359009 3.095066 2.166437 3.050500 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415342 2.486780 0.000000 9 H 2.165922 4.312896 4.998786 0.000000 10 H 1.089474 2.484002 4.312896 2.486780 0.000000 11 O 6.101947 7.114608 5.465301 5.465305 7.114610 12 O 5.246559 6.191812 4.837051 4.837021 6.191797 13 S 4.878739 5.894065 4.420474 4.420465 5.894061 14 C 4.277794 4.709559 2.817887 4.610671 5.366362 15 H 4.827914 4.871697 2.694579 5.428399 5.896476 16 H 4.852843 5.159970 3.140897 5.199812 5.929489 17 C 3.818762 5.366363 4.610671 2.817887 4.709560 18 H 4.136613 5.896488 5.428412 2.694569 4.871699 19 H 4.331013 5.929476 5.199793 3.140913 5.159973 11 12 13 14 15 11 O 0.000000 12 O 2.489782 0.000000 13 S 1.445481 1.445223 0.000000 14 C 2.655832 2.639495 1.783272 0.000000 15 H 3.266960 2.797259 2.438217 1.107518 0.000000 16 H 2.759788 3.546724 2.436414 1.108132 1.748053 17 C 2.655836 2.639491 1.783272 2.664207 3.614165 18 H 3.266961 2.797255 2.438216 3.614168 4.442450 19 H 2.759795 3.546723 2.436415 3.221873 4.279850 16 17 18 19 16 H 0.000000 17 C 3.221878 0.000000 18 H 4.279854 1.107517 0.000000 19 H 3.435366 1.108132 1.748053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038478 0.6954281 0.6189989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0777338522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980656715372E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301210 0.000011769 -0.000920412 2 6 -0.000210934 -0.000030354 -0.000122481 3 6 -0.000125777 0.000002655 0.000595798 4 6 -0.000125799 -0.000003573 0.000595734 5 6 -0.000210984 0.000030478 -0.000122756 6 6 -0.000301254 -0.000010509 -0.000920636 7 1 -0.000020923 -0.000003687 -0.000133062 8 1 -0.000017177 -0.000002611 -0.000011233 9 1 -0.000017185 0.000002624 -0.000011276 10 1 -0.000020924 0.000003879 -0.000133094 11 8 -0.000831142 0.000000813 -0.001400115 12 8 0.002031672 0.000000505 -0.000153979 13 16 0.000493661 -0.000000046 0.000157231 14 6 -0.000130069 0.000088332 0.001034719 15 1 -0.000019836 -0.000045114 0.000129624 16 1 -0.000021109 0.000063506 0.000125768 17 6 -0.000130063 -0.000089897 0.001034751 18 1 -0.000019853 0.000044938 0.000129712 19 1 -0.000021092 -0.000063709 0.000125707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031672 RMS 0.000461067 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008166422 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.16776 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112336 0.697234 0.015254 2 6 0 -1.913104 1.410937 -0.134090 3 6 0 -0.717942 0.711182 -0.266778 4 6 0 -0.717815 -0.710923 -0.267797 5 6 0 -1.912852 -1.411081 -0.136102 6 6 0 -3.112211 -0.697807 0.014262 7 1 0 -4.047986 1.241573 0.138554 8 1 0 -1.919628 2.499207 -0.130701 9 1 0 -1.919181 -2.499356 -0.134265 10 1 0 -4.047762 -1.242488 0.136791 11 8 0 2.907131 0.000750 -0.676657 12 8 0 1.867794 -0.000985 1.585911 13 16 0 1.720018 0.000045 0.148240 14 6 0 0.637137 1.333307 -0.330340 15 1 0 0.723428 2.217038 0.331805 16 1 0 0.864734 1.727998 -1.340598 17 6 0 0.637374 -1.332715 -0.332268 18 1 0 0.723827 -2.217390 0.328594 19 1 0 0.865035 -1.725899 -1.343099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403507 0.000000 3 C 2.410988 1.391286 0.000000 4 C 2.792267 2.439034 1.422106 0.000000 5 C 2.430363 2.822020 2.439034 1.391286 0.000000 6 C 1.395041 2.430363 2.792267 2.410988 1.403507 7 H 1.089471 2.158874 3.396293 3.881675 3.416257 8 H 2.165863 1.088294 2.158611 3.430465 3.910298 9 H 3.415284 3.910298 3.430465 2.158611 1.088294 10 H 2.156923 3.416257 3.881675 3.396293 2.158874 11 O 6.099001 5.051502 3.716701 3.716702 5.051504 12 O 5.268413 4.387154 3.259703 3.259697 4.387138 13 S 4.884199 3.907673 2.573247 2.573246 3.907668 14 C 3.818713 2.558959 1.492420 2.453301 3.751245 15 H 4.138006 2.796097 2.168743 3.318081 4.509119 16 H 4.326418 3.045090 2.166072 3.098984 4.361148 17 C 4.278059 3.751245 2.453301 1.492420 2.558959 18 H 4.827977 4.509128 3.318086 2.168745 2.796095 19 H 4.851410 4.361136 3.098975 2.166071 3.045095 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312863 4.998564 0.000000 10 H 1.089472 2.484062 4.312864 2.486775 0.000000 11 O 6.099002 7.111811 5.462413 5.462417 7.111813 12 O 5.268405 6.215726 4.852039 4.852014 6.215713 13 S 4.884197 5.900115 4.423872 4.423865 5.900111 14 C 4.278058 4.709422 2.817131 4.611129 5.366676 15 H 4.827968 4.873937 2.698014 5.426322 5.896661 16 H 4.851419 5.153573 3.132297 5.203455 5.927823 17 C 3.818714 5.366678 4.611130 2.817131 4.709422 18 H 4.138009 5.896671 5.426333 2.698005 4.873939 19 H 4.326417 5.927812 5.203439 3.132311 5.153575 11 12 13 14 15 11 O 0.000000 12 O 2.489867 0.000000 13 S 1.445577 1.445246 0.000000 14 C 2.654904 2.639483 1.783047 0.000000 15 H 3.270701 2.793202 2.437610 1.107638 0.000000 16 H 2.756009 3.544004 2.435974 1.108243 1.748159 17 C 2.654907 2.639479 1.783047 2.666023 3.612360 18 H 3.270702 2.793198 2.437610 3.612362 4.434428 19 H 2.756015 3.544002 2.435975 3.230536 4.286269 16 17 18 19 16 H 0.000000 17 C 3.230540 0.000000 18 H 4.286273 1.107638 0.000000 19 H 3.453898 1.108243 1.748159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054576 0.6942337 0.6178407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0097390917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982999913990E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276687 0.000011636 -0.000882593 2 6 -0.000196816 -0.000029651 -0.000119409 3 6 -0.000120241 0.000003145 0.000569321 4 6 -0.000120258 -0.000004017 0.000569268 5 6 -0.000196857 0.000029776 -0.000119635 6 6 -0.000276723 -0.000010424 -0.000882791 7 1 -0.000018241 -0.000003660 -0.000127400 8 1 -0.000016000 -0.000002556 -0.000010927 9 1 -0.000016006 0.000002568 -0.000010964 10 1 -0.000018241 0.000003844 -0.000127425 11 8 -0.000824119 0.000000783 -0.001333770 12 8 0.001944711 0.000000474 -0.000168948 13 16 0.000462088 -0.000000049 0.000151690 14 6 -0.000123988 0.000084099 0.000999205 15 1 -0.000019191 -0.000045175 0.000124479 16 1 -0.000020129 0.000060743 0.000123088 17 6 -0.000123982 -0.000085604 0.000999219 18 1 -0.000019207 0.000045005 0.000124563 19 1 -0.000020114 -0.000060938 0.000123028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944711 RMS 0.000442322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008594584 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.41212 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115578 0.697258 0.005149 2 6 0 -1.915274 1.410821 -0.135482 3 6 0 -0.719126 0.711097 -0.260271 4 6 0 -0.718999 -0.710848 -0.261291 5 6 0 -1.915021 -1.410964 -0.137496 6 6 0 -3.115453 -0.697817 0.004156 7 1 0 -4.052117 1.241614 0.121404 8 1 0 -1.921757 2.499099 -0.132213 9 1 0 -1.921311 -2.499246 -0.135782 10 1 0 -4.051894 -1.242506 0.119637 11 8 0 2.900363 0.000757 -0.688412 12 8 0 1.884557 -0.000981 1.584906 13 16 0 1.721810 0.000045 0.148828 14 6 0 0.635615 1.334194 -0.318835 15 1 0 0.720901 2.212883 0.350311 16 1 0 0.862435 1.737299 -1.326060 17 6 0 0.635852 -1.333619 -0.320763 18 1 0 0.721298 -2.213261 0.347109 19 1 0 0.862739 -1.735224 -1.328572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411146 1.391386 0.000000 4 C 2.792373 2.438930 1.421945 0.000000 5 C 2.430285 2.821786 2.438930 1.391386 0.000000 6 C 1.395076 2.430285 2.792373 2.411146 1.403453 7 H 1.089469 2.158871 3.396462 3.881783 3.416193 8 H 2.165804 1.088302 2.158627 3.430313 3.910072 9 H 3.415227 3.910072 3.430313 2.158627 1.088302 10 H 2.156961 3.416193 3.881783 3.396462 2.158871 11 O 6.095711 5.048205 3.713299 3.713301 5.048207 12 O 5.290040 4.403593 3.269694 3.269688 4.403580 13 S 4.889486 3.911457 2.575097 2.575095 3.911453 14 C 3.818652 2.558618 1.492315 2.453669 3.751603 15 H 4.139424 2.797984 2.168374 3.315957 4.507583 16 H 4.321851 3.039693 2.165718 3.102917 4.363314 17 C 4.278307 3.751603 2.453668 1.492315 2.558618 18 H 4.828010 4.507591 3.315962 2.168375 2.797982 19 H 4.850030 4.363304 3.102910 2.165717 3.039697 6 7 8 9 10 6 C 0.000000 7 H 2.156961 0.000000 8 H 3.415227 2.486770 0.000000 9 H 2.165804 4.312832 4.998347 0.000000 10 H 1.089469 2.484120 4.312832 2.486770 0.000000 11 O 6.095712 7.108623 5.459296 5.459300 7.108624 12 O 5.290034 6.239390 4.866922 4.866901 6.239379 13 S 4.889484 5.905970 4.427170 4.427164 5.905967 14 C 4.278306 4.709269 2.816378 4.611577 5.366972 15 H 4.828003 4.876214 2.701554 5.424180 5.896821 16 H 4.850037 5.147201 3.123674 5.207141 5.926206 17 C 3.818653 5.366973 4.611577 2.816378 4.709270 18 H 4.139426 5.896830 5.424189 2.701546 4.876216 19 H 4.321850 5.926197 5.207128 3.123685 5.147203 11 12 13 14 15 11 O 0.000000 12 O 2.489948 0.000000 13 S 1.445669 1.445271 0.000000 14 C 2.654002 2.639465 1.782829 0.000000 15 H 3.274523 2.789178 2.437019 1.107756 0.000000 16 H 2.752330 3.541196 2.435543 1.108351 1.748265 17 C 2.654004 2.639462 1.782829 2.667814 3.610436 18 H 3.274524 2.789175 2.437019 3.610438 4.426145 19 H 2.752335 3.541195 2.435543 3.239210 4.292588 16 17 18 19 16 H 0.000000 17 C 3.239213 0.000000 18 H 4.292591 1.107756 0.000000 19 H 3.472524 1.108352 1.748265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069960 0.6930779 0.6167200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9438594296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985248462131E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253406 0.000011492 -0.000845548 2 6 -0.000183260 -0.000028964 -0.000116229 3 6 -0.000114796 0.000003622 0.000543573 4 6 -0.000114810 -0.000004451 0.000543524 5 6 -0.000183293 0.000029089 -0.000116416 6 6 -0.000253435 -0.000010328 -0.000845713 7 1 -0.000015708 -0.000003633 -0.000121864 8 1 -0.000014876 -0.000002498 -0.000010611 9 1 -0.000014880 0.000002510 -0.000010641 10 1 -0.000015708 0.000003809 -0.000121884 11 8 -0.000815619 0.000000752 -0.001268943 12 8 0.001859378 0.000000448 -0.000182570 13 16 0.000431977 -0.000000051 0.000146124 14 6 -0.000118048 0.000079959 0.000963893 15 1 -0.000018543 -0.000045185 0.000119345 16 1 -0.000019194 0.000057956 0.000120350 17 6 -0.000118041 -0.000081404 0.000963892 18 1 -0.000018558 0.000045022 0.000119426 19 1 -0.000019180 -0.000058144 0.000120290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859378 RMS 0.000423970 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009047637 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.65648 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118684 0.697283 -0.004943 2 6 0 -1.917376 1.410708 -0.136893 3 6 0 -0.720298 0.711013 -0.253792 4 6 0 -0.720172 -0.710774 -0.254813 5 6 0 -1.917124 -1.410849 -0.138910 6 6 0 -3.118559 -0.697827 -0.005938 7 1 0 -4.056056 1.241654 0.104296 8 1 0 -1.923818 2.498993 -0.133743 9 1 0 -1.923372 -2.499139 -0.137316 10 1 0 -4.055833 -1.242522 0.102526 11 8 0 2.893391 0.000764 -0.700095 12 8 0 1.901274 -0.000977 1.583745 13 16 0 1.723542 0.000045 0.149416 14 6 0 0.634099 1.335067 -0.307265 15 1 0 0.718362 2.208596 0.368923 16 1 0 0.860180 1.746643 -1.311342 17 6 0 0.634336 -1.334509 -0.309193 18 1 0 0.718758 -2.209001 0.365729 19 1 0 0.860486 -1.744591 -1.313866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403398 0.000000 3 C 2.411300 1.391486 0.000000 4 C 2.792475 2.438829 1.421788 0.000000 5 C 2.430208 2.821557 2.438829 1.391486 0.000000 6 C 1.395110 2.430208 2.792475 2.411300 1.403398 7 H 1.089467 2.158866 3.396628 3.881888 3.416131 8 H 2.165746 1.088309 2.158644 3.430165 3.909851 9 H 3.415173 3.909851 3.430165 2.158644 1.088309 10 H 2.156998 3.416131 3.881888 3.396628 2.158866 11 O 6.092078 5.044662 3.709769 3.709771 5.044664 12 O 5.311447 4.419902 3.279651 3.279647 4.419891 13 S 4.894601 3.915128 2.576899 2.576898 3.915125 14 C 3.818579 2.558275 1.492211 2.454031 3.751951 15 H 4.140865 2.799926 2.168010 3.313781 4.506002 16 H 4.317313 3.034304 2.165376 3.106874 4.365520 17 C 4.278540 3.751951 2.454031 1.492211 2.558276 18 H 4.828026 4.506009 3.313785 2.168011 2.799925 19 H 4.848692 4.365511 3.106868 2.165375 3.034307 6 7 8 9 10 6 C 0.000000 7 H 2.156998 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165746 4.312801 4.998134 0.000000 10 H 1.089467 2.484176 4.312801 2.486766 0.000000 11 O 6.092079 7.105045 5.455951 5.455954 7.105046 12 O 5.311442 6.262801 4.881695 4.881677 6.262792 13 S 4.894600 5.911631 4.430368 4.430363 5.911629 14 C 4.278540 4.709104 2.815630 4.612014 5.367249 15 H 4.828020 4.878531 2.705202 5.421974 5.896958 16 H 4.848699 5.140858 3.115031 5.210869 5.924636 17 C 3.818580 5.367250 4.612015 2.815630 4.709105 18 H 4.140867 5.896966 5.421982 2.705196 4.878532 19 H 4.317313 5.924629 5.210859 3.115040 5.140859 11 12 13 14 15 11 O 0.000000 12 O 2.490025 0.000000 13 S 1.445758 1.445298 0.000000 14 C 2.653126 2.639444 1.782618 0.000000 15 H 3.278425 2.785191 2.436445 1.107873 0.000000 16 H 2.748756 3.538302 2.435121 1.108457 1.748371 17 C 2.653128 2.639441 1.782618 2.669577 3.608392 18 H 3.278425 2.785188 2.436445 3.608394 4.417597 19 H 2.748760 3.538301 2.435121 3.247890 4.298798 16 17 18 19 16 H 0.000000 17 C 3.247893 0.000000 18 H 4.298800 1.107873 0.000000 19 H 3.491235 1.108457 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084646 0.6919606 0.6156368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8800912720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987404212261E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231333 0.000011349 -0.000809251 2 6 -0.000170269 -0.000028295 -0.000112947 3 6 -0.000109457 0.000004113 0.000518520 4 6 -0.000109468 -0.000004901 0.000518479 5 6 -0.000170295 0.000028420 -0.000113096 6 6 -0.000231356 -0.000010232 -0.000809394 7 1 -0.000013318 -0.000003607 -0.000116457 8 1 -0.000013797 -0.000002446 -0.000010288 9 1 -0.000013801 0.000002458 -0.000010313 10 1 -0.000013318 0.000003775 -0.000116474 11 8 -0.000805738 0.000000721 -0.001205605 12 8 0.001775656 0.000000424 -0.000194989 13 16 0.000403276 -0.000000054 0.000140584 14 6 -0.000112195 0.000075827 0.000928803 15 1 -0.000017896 -0.000045145 0.000114204 16 1 -0.000018303 0.000055172 0.000117606 17 6 -0.000112189 -0.000077214 0.000928789 18 1 -0.000017910 0.000044988 0.000114282 19 1 -0.000018290 -0.000055354 0.000117546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775656 RMS 0.000406002 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009541755 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.90085 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121653 0.697307 -0.015023 2 6 0 -1.919410 1.410597 -0.138323 3 6 0 -0.721458 0.710931 -0.247342 4 6 0 -0.721331 -0.710702 -0.248363 5 6 0 -1.919158 -1.410736 -0.140342 6 6 0 -3.121528 -0.697838 -0.016020 7 1 0 -4.059802 1.241693 0.087231 8 1 0 -1.925809 2.498890 -0.135291 9 1 0 -1.925363 -2.499034 -0.138868 10 1 0 -4.059580 -1.242537 0.085458 11 8 0 2.886214 0.000772 -0.711703 12 8 0 1.917940 -0.000974 1.582427 13 16 0 1.725216 0.000045 0.150006 14 6 0 0.632590 1.335925 -0.295632 15 1 0 0.715812 2.204174 0.387634 16 1 0 0.857968 1.756024 -1.296446 17 6 0 0.632827 -1.335385 -0.297560 18 1 0 0.716206 -2.204606 0.384450 19 1 0 0.858276 -1.753996 -1.298982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411451 1.391584 0.000000 4 C 2.792576 2.438731 1.421633 0.000000 5 C 2.430132 2.821334 2.438731 1.391584 0.000000 6 C 1.395145 2.430132 2.792576 2.411451 1.403344 7 H 1.089466 2.158861 3.396791 3.881991 3.416068 8 H 2.165689 1.088317 2.158661 3.430019 3.909635 9 H 3.415120 3.909635 3.430019 2.158661 1.088317 10 H 2.157034 3.416069 3.881991 3.396791 2.158861 11 O 6.088103 5.040872 3.706111 3.706112 5.040874 12 O 5.332630 4.436075 3.289572 3.289568 4.436066 13 S 4.899545 3.918684 2.578654 2.578653 3.918682 14 C 3.818496 2.557933 1.492111 2.454388 3.752290 15 H 4.142332 2.801926 2.167652 3.311552 4.504376 16 H 4.312807 3.028926 2.165046 3.110852 4.367765 17 C 4.278759 3.752290 2.454387 1.492111 2.557934 18 H 4.828026 4.504382 3.311555 2.167652 2.801924 19 H 4.847398 4.367758 3.110847 2.165045 3.028929 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165689 4.312770 4.997926 0.000000 10 H 1.089466 2.484231 4.312770 2.486762 0.000000 11 O 6.088103 7.101079 5.452377 5.452380 7.101080 12 O 5.332625 6.285955 4.896354 4.896340 6.285948 13 S 4.899544 5.917099 4.433464 4.433461 5.917097 14 C 4.278759 4.708928 2.814889 4.612441 5.367509 15 H 4.828021 4.880891 2.708961 5.419703 5.897075 16 H 4.847403 5.134545 3.106372 5.214637 5.923116 17 C 3.818496 5.367509 4.612441 2.814889 4.708928 18 H 4.142334 5.897081 5.419710 2.708955 4.880892 19 H 4.312807 5.923109 5.214628 3.106380 5.134546 11 12 13 14 15 11 O 0.000000 12 O 2.490098 0.000000 13 S 1.445842 1.445328 0.000000 14 C 2.652277 2.639419 1.782414 0.000000 15 H 3.282404 2.781245 2.435888 1.107987 0.000000 16 H 2.745291 3.535321 2.434709 1.108561 1.748478 17 C 2.652279 2.639416 1.782414 2.671310 3.606225 18 H 3.282404 2.781242 2.435888 3.606226 4.408782 19 H 2.745294 3.535320 2.434709 3.256571 4.304890 16 17 18 19 16 H 0.000000 17 C 3.256573 0.000000 18 H 4.304893 1.107987 0.000000 19 H 3.510021 1.108561 1.748478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098652 0.6908817 0.6145908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8184382057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989468984432E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210430 0.000011202 -0.000773710 2 6 -0.000157830 -0.000027644 -0.000109571 3 6 -0.000104222 0.000004590 0.000494158 4 6 -0.000104232 -0.000005339 0.000494122 5 6 -0.000157850 0.000027768 -0.000109688 6 6 -0.000210448 -0.000010130 -0.000773830 7 1 -0.000011067 -0.000003581 -0.000111176 8 1 -0.000012767 -0.000002394 -0.000009958 9 1 -0.000012769 0.000002406 -0.000009978 10 1 -0.000011067 0.000003742 -0.000111189 11 8 -0.000794501 0.000000689 -0.001143773 12 8 0.001693577 0.000000403 -0.000206160 13 16 0.000375951 -0.000000054 0.000135062 14 6 -0.000106474 0.000071767 0.000893946 15 1 -0.000017248 -0.000045054 0.000109071 16 1 -0.000017454 0.000052380 0.000114832 17 6 -0.000106466 -0.000073098 0.000893922 18 1 -0.000017261 0.000044903 0.000109147 19 1 -0.000017443 -0.000052557 0.000114774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693577 RMS 0.000388415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010072836 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.14521 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124486 0.697331 -0.025090 2 6 0 -1.921375 1.410489 -0.139771 3 6 0 -0.722604 0.710851 -0.240920 4 6 0 -0.722477 -0.710631 -0.241942 5 6 0 -1.921124 -1.410626 -0.141792 6 6 0 -3.124361 -0.697848 -0.026088 7 1 0 -4.063357 1.241731 0.070207 8 1 0 -1.927730 2.498790 -0.136855 9 1 0 -1.927285 -2.498932 -0.140436 10 1 0 -4.063135 -1.242551 0.068431 11 8 0 2.878835 0.000779 -0.723234 12 8 0 1.934554 -0.000970 1.580951 13 16 0 1.726830 0.000045 0.150595 14 6 0 0.631087 1.336767 -0.283938 15 1 0 0.713251 2.199618 0.406441 16 1 0 0.855798 1.765438 -1.281373 17 6 0 0.631324 -1.336244 -0.285866 18 1 0 0.713644 -2.200077 0.403265 19 1 0 0.856108 -1.763433 -1.283920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403289 0.000000 3 C 2.411597 1.391681 0.000000 4 C 2.792674 2.438635 1.421482 0.000000 5 C 2.430059 2.821116 2.438635 1.391681 0.000000 6 C 1.395180 2.430059 2.792674 2.411597 1.403289 7 H 1.089464 2.158855 3.396949 3.882091 3.416007 8 H 2.165633 1.088324 2.158677 3.429877 3.909425 9 H 3.415068 3.909425 3.429877 2.158677 1.088324 10 H 2.157071 3.416007 3.882091 3.396949 2.158855 11 O 6.083785 5.036836 3.702322 3.702323 5.036838 12 O 5.353585 4.452110 3.299453 3.299450 4.452103 13 S 4.904319 3.922125 2.580360 2.580359 3.922123 14 C 3.818404 2.557593 1.492012 2.454738 3.752620 15 H 4.143828 2.803984 2.167299 3.309269 4.502705 16 H 4.308335 3.023562 2.164728 3.114849 4.370048 17 C 4.278965 3.752620 2.454738 1.492012 2.557593 18 H 4.828012 4.502710 3.309272 2.167299 2.803983 19 H 4.846147 4.370042 3.114845 2.164727 3.023565 6 7 8 9 10 6 C 0.000000 7 H 2.157071 0.000000 8 H 3.415068 2.486759 0.000000 9 H 2.165633 4.312740 4.997723 0.000000 10 H 1.089464 2.484283 4.312740 2.486759 0.000000 11 O 6.083786 7.096727 5.448575 5.448578 7.096728 12 O 5.353581 6.308849 4.910896 4.910884 6.308844 13 S 4.904318 5.922374 4.436459 4.436456 5.922372 14 C 4.278965 4.708742 2.814157 4.612857 5.367753 15 H 4.828008 4.883296 2.712832 5.417368 5.897172 16 H 4.846152 5.128266 3.097701 5.218442 5.921644 17 C 3.818404 5.367753 4.612857 2.814157 4.708742 18 H 4.143829 5.897178 5.417374 2.712828 4.883297 19 H 4.308335 5.921639 5.218435 3.097708 5.128267 11 12 13 14 15 11 O 0.000000 12 O 2.490168 0.000000 13 S 1.445923 1.445360 0.000000 14 C 2.651455 2.639389 1.782217 0.000000 15 H 3.286459 2.777344 2.435348 1.108100 0.000000 16 H 2.741937 3.532253 2.434306 1.108661 1.748584 17 C 2.651456 2.639388 1.782217 2.673011 3.603931 18 H 3.286459 2.777343 2.435348 3.603932 4.399696 19 H 2.741940 3.532252 2.434306 3.265247 4.310859 16 17 18 19 16 H 0.000000 17 C 3.265249 0.000000 18 H 4.310861 1.108100 0.000000 19 H 3.528872 1.108661 1.748584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111993 0.6898411 0.6135819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7589008578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991444588193E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190669 0.000011049 -0.000738912 2 6 -0.000145934 -0.000027011 -0.000106113 3 6 -0.000099103 0.000005064 0.000470470 4 6 -0.000099110 -0.000005774 0.000470438 5 6 -0.000145949 0.000027133 -0.000106203 6 6 -0.000190683 -0.000010023 -0.000739013 7 1 -0.000008950 -0.000003557 -0.000106019 8 1 -0.000011783 -0.000002343 -0.000009622 9 1 -0.000011785 0.000002355 -0.000009638 10 1 -0.000008949 0.000003710 -0.000106029 11 8 -0.000781969 0.000000657 -0.001083441 12 8 0.001613145 0.000000384 -0.000216113 13 16 0.000349980 -0.000000055 0.000129576 14 6 -0.000100876 0.000067780 0.000859335 15 1 -0.000016600 -0.000044911 0.000103952 16 1 -0.000016647 0.000049587 0.000112029 17 6 -0.000100868 -0.000069054 0.000859303 18 1 -0.000016612 0.000044767 0.000104025 19 1 -0.000016636 -0.000049758 0.000111973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613145 RMS 0.000371201 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010644664 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.38956 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127183 0.697356 -0.035145 2 6 0 -1.923271 1.410383 -0.141237 3 6 0 -0.723736 0.710772 -0.234526 4 6 0 -0.723609 -0.710561 -0.235547 5 6 0 -1.923020 -1.410520 -0.143259 6 6 0 -3.127058 -0.697859 -0.036144 7 1 0 -4.066722 1.241768 0.053225 8 1 0 -1.929581 2.498692 -0.138436 9 1 0 -1.929137 -2.498832 -0.142019 10 1 0 -4.066500 -1.242565 0.051447 11 8 0 2.871253 0.000786 -0.734685 12 8 0 1.951111 -0.000967 1.579316 13 16 0 1.728385 0.000044 0.151185 14 6 0 0.629591 1.337591 -0.272184 15 1 0 0.710682 2.194924 0.425337 16 1 0 0.853669 1.774880 -1.266122 17 6 0 0.629829 -1.337085 -0.274112 18 1 0 0.711073 -2.195410 0.422170 19 1 0 0.853982 -1.772899 -1.268682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411740 1.391777 0.000000 4 C 2.792769 2.438542 1.421333 0.000000 5 C 2.429987 2.820904 2.438542 1.391777 0.000000 6 C 1.395215 2.429987 2.792769 2.411740 1.403235 7 H 1.089462 2.158849 3.397104 3.882187 3.415947 8 H 2.165579 1.088331 2.158694 3.429739 3.909220 9 H 3.415019 3.909220 3.429739 2.158694 1.088331 10 H 2.157106 3.415947 3.882187 3.397104 2.158849 11 O 6.079128 5.032554 3.698402 3.698403 5.032555 12 O 5.374310 4.468002 3.309289 3.309287 4.467996 13 S 4.908921 3.925450 2.582015 2.582015 3.925449 14 C 3.818303 2.557254 1.491916 2.455081 3.752940 15 H 4.145354 2.806103 2.166952 3.306933 4.500990 16 H 4.303899 3.018214 2.164422 3.118864 4.372367 17 C 4.279158 3.752940 2.455081 1.491916 2.557254 18 H 4.827985 4.500994 3.306935 2.166952 2.806102 19 H 4.844940 4.372362 3.118861 2.164422 3.018216 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312711 4.997526 0.000000 10 H 1.089462 2.484333 4.312711 2.486757 0.000000 11 O 6.079128 7.091990 5.444544 5.444546 7.091991 12 O 5.374307 6.331481 4.925316 4.925307 6.331476 13 S 4.908920 5.927456 4.439352 4.439350 5.927455 14 C 4.279157 4.708548 2.813434 4.613261 5.367981 15 H 4.827982 4.885750 2.716819 5.414969 5.897253 16 H 4.844944 5.122024 3.089023 5.222283 5.920222 17 C 3.818303 5.367981 4.613261 2.813434 4.708549 18 H 4.145355 5.897257 5.414973 2.716815 4.885751 19 H 4.303898 5.920218 5.222277 3.089028 5.122025 11 12 13 14 15 11 O 0.000000 12 O 2.490234 0.000000 13 S 1.445999 1.445395 0.000000 14 C 2.650661 2.639357 1.782027 0.000000 15 H 3.290587 2.773494 2.434826 1.108211 0.000000 16 H 2.738701 3.529098 2.433913 1.108759 1.748690 17 C 2.650662 2.639355 1.782027 2.674677 3.601508 18 H 3.290587 2.773493 2.434826 3.601509 4.390336 19 H 2.738703 3.529098 2.433913 3.273913 4.316695 16 17 18 19 16 H 0.000000 17 C 3.273915 0.000000 18 H 4.316697 1.108211 0.000000 19 H 3.547780 1.108759 1.748690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124687 0.6888386 0.6126100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7014793910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993332793661E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172011 0.000010896 -0.000704848 2 6 -0.000134581 -0.000026398 -0.000102578 3 6 -0.000094102 0.000005527 0.000447440 4 6 -0.000094107 -0.000006201 0.000447413 5 6 -0.000134593 0.000026518 -0.000102645 6 6 -0.000172021 -0.000009915 -0.000704934 7 1 -0.000006962 -0.000003532 -0.000100983 8 1 -0.000010846 -0.000002294 -0.000009281 9 1 -0.000010848 0.000002306 -0.000009293 10 1 -0.000006961 0.000003678 -0.000100990 11 8 -0.000768206 0.000000625 -0.001024596 12 8 0.001534359 0.000000367 -0.000224875 13 16 0.000325332 -0.000000055 0.000124131 14 6 -0.000095400 0.000063872 0.000824985 15 1 -0.000015952 -0.000044715 0.000098849 16 1 -0.000015878 0.000046796 0.000109197 17 6 -0.000095392 -0.000065092 0.000824947 18 1 -0.000015963 0.000044577 0.000098920 19 1 -0.000015869 -0.000046961 0.000109141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534359 RMS 0.000354356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011261752 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.63392 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129744 0.697380 -0.045186 2 6 0 -1.925096 1.410281 -0.142719 3 6 0 -0.724853 0.710695 -0.228157 4 6 0 -0.724726 -0.710494 -0.229179 5 6 0 -1.924846 -1.410416 -0.144743 6 6 0 -3.129620 -0.697869 -0.046186 7 1 0 -4.069898 1.241804 0.036284 8 1 0 -1.931362 2.498597 -0.140032 9 1 0 -1.930918 -2.498736 -0.143617 10 1 0 -4.069677 -1.242577 0.034505 11 8 0 2.863469 0.000793 -0.746055 12 8 0 1.967609 -0.000964 1.577522 13 16 0 1.729882 0.000044 0.151775 14 6 0 0.628103 1.338397 -0.260371 15 1 0 0.708104 2.190093 0.444316 16 1 0 0.851581 1.784346 -1.250696 17 6 0 0.628340 -1.337908 -0.262300 18 1 0 0.708494 -2.190606 0.441158 19 1 0 0.851896 -1.782388 -1.253268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403181 0.000000 3 C 2.411879 1.391871 0.000000 4 C 2.792861 2.438452 1.421189 0.000000 5 C 2.429917 2.820698 2.438452 1.391871 0.000000 6 C 1.395250 2.429917 2.792861 2.411879 1.403181 7 H 1.089460 2.158842 3.397254 3.882281 3.415888 8 H 2.165525 1.088337 2.158710 3.429604 3.909021 9 H 3.414971 3.909021 3.429604 2.158710 1.088337 10 H 2.157141 3.415888 3.882281 3.397254 2.158842 11 O 6.074131 5.028025 3.694352 3.694352 5.028026 12 O 5.394800 4.483748 3.319078 3.319076 4.483743 13 S 4.913353 3.928659 2.583620 2.583619 3.928657 14 C 3.818196 2.556919 1.491823 2.455417 3.753250 15 H 4.146912 2.808284 2.166611 3.304542 4.499231 16 H 4.299500 3.012885 2.164129 3.122894 4.374720 17 C 4.279338 3.753250 2.455417 1.491823 2.556919 18 H 4.827947 4.499234 3.304544 2.166612 2.808284 19 H 4.843776 4.374716 3.122891 2.164129 3.012886 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414971 2.486755 0.000000 9 H 2.165525 4.312683 4.997334 0.000000 10 H 1.089460 2.484382 4.312683 2.486755 0.000000 11 O 6.074131 7.086871 5.440285 5.440287 7.086872 12 O 5.394798 6.353847 4.939612 4.939605 6.353843 13 S 4.913352 5.932347 4.442142 4.442140 5.932346 14 C 4.279338 4.708348 2.812722 4.613654 5.368194 15 H 4.827944 4.888255 2.720922 5.412505 5.897318 16 H 4.843779 5.115821 3.080341 5.226156 5.918849 17 C 3.818196 5.368194 4.613654 2.812722 4.708348 18 H 4.146913 5.897321 5.412509 2.720919 4.888256 19 H 4.299500 5.918846 5.226151 3.080346 5.115821 11 12 13 14 15 11 O 0.000000 12 O 2.490298 0.000000 13 S 1.446071 1.445431 0.000000 14 C 2.649894 2.639321 1.781844 0.000000 15 H 3.294787 2.769699 2.434322 1.108319 0.000000 16 H 2.735584 3.525857 2.433530 1.108854 1.748795 17 C 2.649895 2.639319 1.781844 2.676306 3.598953 18 H 3.294787 2.769698 2.434322 3.598954 4.380700 19 H 2.735586 3.525857 2.433530 3.282564 4.322393 16 17 18 19 16 H 0.000000 17 C 3.282565 0.000000 18 H 4.322394 1.108319 0.000000 19 H 3.566735 1.108854 1.748795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136750 0.6878741 0.6116750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6461740780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995135337183E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154430 0.000010733 -0.000671511 2 6 -0.000123746 -0.000025804 -0.000098979 3 6 -0.000089231 0.000005997 0.000425050 4 6 -0.000089236 -0.000006633 0.000425021 5 6 -0.000123757 0.000025922 -0.000099022 6 6 -0.000154436 -0.000009796 -0.000671573 7 1 -0.000005099 -0.000003509 -0.000096068 8 1 -0.000009955 -0.000002248 -0.000008935 9 1 -0.000009956 0.000002258 -0.000008942 10 1 -0.000005098 0.000003647 -0.000096071 11 8 -0.000753278 0.000000595 -0.000967207 12 8 0.001457223 0.000000349 -0.000232460 13 16 0.000301985 -0.000000055 0.000118702 14 6 -0.000090043 0.000060040 0.000790910 15 1 -0.000015306 -0.000044465 0.000093768 16 1 -0.000015148 0.000044012 0.000106336 17 6 -0.000090034 -0.000061207 0.000790865 18 1 -0.000015315 0.000044330 0.000093834 19 1 -0.000015140 -0.000044168 0.000106282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457223 RMS 0.000337870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011929213 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.87828 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132170 0.697404 -0.055213 2 6 0 -1.926851 1.410182 -0.144218 3 6 0 -0.725954 0.710619 -0.221815 4 6 0 -0.725828 -0.710428 -0.222836 5 6 0 -1.926601 -1.410315 -0.146243 6 6 0 -3.132046 -0.697880 -0.056214 7 1 0 -4.072886 1.241840 0.019385 8 1 0 -1.933071 2.498505 -0.141643 9 1 0 -1.932627 -2.498642 -0.145230 10 1 0 -4.072665 -1.242588 0.017604 11 8 0 2.855486 0.000800 -0.757342 12 8 0 1.984044 -0.000960 1.575567 13 16 0 1.731318 0.000044 0.152363 14 6 0 0.626622 1.339182 -0.248503 15 1 0 0.705520 2.185122 0.463374 16 1 0 0.849533 1.793830 -1.235096 17 6 0 0.626860 -1.338712 -0.250432 18 1 0 0.705909 -2.185663 0.460223 19 1 0 0.849849 -1.791896 -1.237681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412013 1.391964 0.000000 4 C 2.792951 2.438365 1.421047 0.000000 5 C 2.429849 2.820498 2.438365 1.391964 0.000000 6 C 1.395284 2.429849 2.792951 2.412013 1.403128 7 H 1.089459 2.158835 3.397400 3.882372 3.415830 8 H 2.165473 1.088344 2.158726 3.429472 3.908828 9 H 3.414926 3.908828 3.429472 2.158726 1.088344 10 H 2.157175 3.415830 3.882372 3.397400 2.158835 11 O 6.068795 5.023249 3.690169 3.690169 5.023250 12 O 5.415054 4.499343 3.328816 3.328815 4.499339 13 S 4.917614 3.931750 2.585172 2.585172 3.931749 14 C 3.818083 2.556588 1.491732 2.455745 3.753550 15 H 4.148506 2.810530 2.166278 3.302098 4.497428 16 H 4.295141 3.007575 2.163849 3.126937 4.377107 17 C 4.279507 3.753550 2.455744 1.491732 2.556588 18 H 4.827899 4.497431 3.302099 2.166278 2.810529 19 H 4.842657 4.377103 3.126935 2.163849 3.007577 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165473 4.312656 4.997148 0.000000 10 H 1.089459 2.484429 4.312656 2.486754 0.000000 11 O 6.068795 7.081371 5.435798 5.435800 7.081372 12 O 5.415052 6.375943 4.953779 4.953773 6.375940 13 S 4.917613 5.937047 4.444829 4.444827 5.937046 14 C 4.279507 4.708143 2.812024 4.614035 5.368394 15 H 4.827896 4.890814 2.725145 5.409978 5.897369 16 H 4.842660 5.109660 3.071660 5.230061 5.917527 17 C 3.818083 5.368394 4.614035 2.812024 4.708143 18 H 4.148507 5.897372 5.409981 2.725142 4.890815 19 H 4.295140 5.917524 5.230056 3.071664 5.109660 11 12 13 14 15 11 O 0.000000 12 O 2.490358 0.000000 13 S 1.446139 1.445469 0.000000 14 C 2.649155 2.639282 1.781668 0.000000 15 H 3.299055 2.765964 2.433836 1.108425 0.000000 16 H 2.732591 3.522530 2.433158 1.108946 1.748899 17 C 2.649155 2.639281 1.781668 2.677895 3.596264 18 H 3.299056 2.765963 2.433836 3.596264 4.370787 19 H 2.732592 3.522530 2.433158 3.291194 4.327943 16 17 18 19 16 H 0.000000 17 C 3.291195 0.000000 18 H 4.327944 1.108425 0.000000 19 H 3.585726 1.108946 1.748900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148200 0.6869476 0.6107766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5929860977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996853919012E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137853 0.000010623 -0.000638880 2 6 -0.000113485 -0.000025232 -0.000095305 3 6 -0.000084456 0.000006394 0.000403263 4 6 -0.000084457 -0.000006998 0.000403245 5 6 -0.000113492 0.000025347 -0.000095338 6 6 -0.000137860 -0.000009729 -0.000638945 7 1 -0.000003356 -0.000003485 -0.000091267 8 1 -0.000009109 -0.000002201 -0.000008585 9 1 -0.000009111 0.000002212 -0.000008594 10 1 -0.000003356 0.000003617 -0.000091270 11 8 -0.000737176 0.000000561 -0.000911322 12 8 0.001381735 0.000000339 -0.000238817 13 16 0.000279888 -0.000000053 0.000113309 14 6 -0.000084823 0.000056333 0.000757112 15 1 -0.000014659 -0.000044156 0.000088712 16 1 -0.000014477 0.000041225 0.000103444 17 6 -0.000084816 -0.000057446 0.000757062 18 1 -0.000014670 0.000044032 0.000088782 19 1 -0.000014468 -0.000041383 0.000103393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381735 RMS 0.000321736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012646836 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.12264 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134461 0.697429 -0.065226 2 6 0 -1.928535 1.410087 -0.145731 3 6 0 -0.727039 0.710546 -0.215497 4 6 0 -0.726913 -0.710364 -0.216519 5 6 0 -1.928285 -1.410217 -0.147757 6 6 0 -3.134337 -0.697890 -0.066228 7 1 0 -4.075687 1.241874 0.002526 8 1 0 -1.934709 2.498416 -0.143266 9 1 0 -1.934265 -2.498551 -0.146855 10 1 0 -4.075466 -1.242599 0.000744 11 8 0 2.847304 0.000807 -0.768543 12 8 0 2.000414 -0.000957 1.573452 13 16 0 1.732696 0.000043 0.152951 14 6 0 0.625149 1.339947 -0.236579 15 1 0 0.702930 2.180012 0.482502 16 1 0 0.847524 1.803326 -1.219324 17 6 0 0.625387 -1.339494 -0.238509 18 1 0 0.703318 -2.180581 0.479360 19 1 0 0.847842 -1.801417 -1.221921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403075 0.000000 3 C 2.412143 1.392055 0.000000 4 C 2.793037 2.438281 1.420910 0.000000 5 C 2.429783 2.820304 2.438281 1.392055 0.000000 6 C 1.395319 2.429783 2.793037 2.412143 1.403075 7 H 1.089457 2.158828 3.397541 3.882460 3.415773 8 H 2.165422 1.088350 2.158741 3.429345 3.908641 9 H 3.414882 3.908641 3.429345 2.158741 1.088350 10 H 2.157209 3.415773 3.882460 3.397541 2.158828 11 O 6.063122 5.018227 3.685853 3.685854 5.018227 12 O 5.435067 4.514784 3.338499 3.338498 4.514781 13 S 4.921704 3.934723 2.586671 2.586671 3.934723 14 C 3.817966 2.556262 1.491645 2.456064 3.753840 15 H 4.150136 2.812840 2.165951 3.299599 4.495582 16 H 4.290822 3.002289 2.163581 3.130991 4.379524 17 C 4.279666 3.753840 2.456064 1.491645 2.556262 18 H 4.827842 4.495584 3.299600 2.165952 2.812840 19 H 4.841581 4.379521 3.130990 2.163581 3.002290 6 7 8 9 10 6 C 0.000000 7 H 2.157209 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165422 4.312630 4.996968 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 O 6.063122 7.075492 5.431083 5.431085 7.075493 12 O 5.435066 6.397768 4.967815 4.967810 6.397766 13 S 4.921704 5.941556 4.447412 4.447411 5.941555 14 C 4.279666 4.707934 2.811340 4.614403 5.368580 15 H 4.827840 4.893430 2.729488 5.407387 5.897408 16 H 4.841583 5.103543 3.062983 5.233993 5.916253 17 C 3.817966 5.368580 4.614403 2.811340 4.707935 18 H 4.150137 5.897410 5.407390 2.729486 4.893430 19 H 4.290822 5.916251 5.233990 3.062986 5.103543 11 12 13 14 15 11 O 0.000000 12 O 2.490414 0.000000 13 S 1.446202 1.445509 0.000000 14 C 2.648444 2.639241 1.781499 0.000000 15 H 3.303390 2.762293 2.433369 1.108529 0.000000 16 H 2.729725 3.519118 2.432797 1.109034 1.749003 17 C 2.648444 2.639240 1.781499 2.679442 3.593437 18 H 3.303390 2.762292 2.433369 3.593438 4.360594 19 H 2.729727 3.519118 2.432797 3.299797 4.333339 16 17 18 19 16 H 0.000000 17 C 3.299797 0.000000 18 H 4.333340 1.108529 0.000000 19 H 3.604744 1.109034 1.749003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159050 0.6860588 0.6099148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5419145047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998490199567E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122321 0.000010453 -0.000606946 2 6 -0.000103677 -0.000024679 -0.000091592 3 6 -0.000079848 0.000006850 0.000382102 4 6 -0.000079850 -0.000007422 0.000382080 5 6 -0.000103684 0.000024792 -0.000091611 6 6 -0.000122325 -0.000009602 -0.000606998 7 1 -0.000001730 -0.000003463 -0.000086582 8 1 -0.000008308 -0.000002158 -0.000008233 9 1 -0.000008309 0.000002168 -0.000008239 10 1 -0.000001729 0.000003589 -0.000086583 11 8 -0.000719967 0.000000529 -0.000856887 12 8 0.001307886 0.000000328 -0.000244063 13 16 0.000258956 -0.000000053 0.000107972 14 6 -0.000079717 0.000052695 0.000723595 15 1 -0.000014016 -0.000043793 0.000083685 16 1 -0.000013818 0.000038462 0.000100524 17 6 -0.000079709 -0.000053759 0.000723549 18 1 -0.000014025 0.000043675 0.000083750 19 1 -0.000013811 -0.000038611 0.000100477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307886 RMS 0.000305945 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013427151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.36700 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136618 0.697452 -0.075226 2 6 0 -1.930147 1.409994 -0.147259 3 6 0 -0.728108 0.710475 -0.209204 4 6 0 -0.727982 -0.710302 -0.210226 5 6 0 -1.929897 -1.410123 -0.149286 6 6 0 -3.136494 -0.697900 -0.076228 7 1 0 -4.078302 1.241907 -0.014292 8 1 0 -1.936275 2.498330 -0.144903 9 1 0 -1.935831 -2.498463 -0.148493 10 1 0 -4.078081 -1.242608 -0.016075 11 8 0 2.838923 0.000814 -0.779655 12 8 0 2.016716 -0.000953 1.571175 13 16 0 1.734015 0.000043 0.153538 14 6 0 0.623684 1.340690 -0.224603 15 1 0 0.700336 2.174761 0.501696 16 1 0 0.845552 1.812831 -1.203380 17 6 0 0.623922 -1.340255 -0.226534 18 1 0 0.700722 -2.175357 0.498563 19 1 0 0.845873 -1.810945 -1.205990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412269 1.392143 0.000000 4 C 2.793121 2.438200 1.420777 0.000000 5 C 2.429719 2.820118 2.438200 1.392143 0.000000 6 C 1.395352 2.429719 2.793121 2.412269 1.403024 7 H 1.089455 2.158820 3.397677 3.882545 3.415718 8 H 2.165373 1.088356 2.158757 3.429222 3.908461 9 H 3.414840 3.908461 3.429222 2.158757 1.088356 10 H 2.157241 3.415718 3.882545 3.397677 2.158820 11 O 6.057113 5.012958 3.681405 3.681405 5.012958 12 O 5.454837 4.530068 3.348124 3.348123 4.530066 13 S 4.925624 3.937579 2.588116 2.588116 3.937578 14 C 3.817845 2.555942 1.491560 2.456374 3.754120 15 H 4.151806 2.815218 2.165632 3.297046 4.493695 16 H 4.286546 2.997028 2.163326 3.135054 4.381970 17 C 4.279813 3.754120 2.456374 1.491560 2.555942 18 H 4.827779 4.493696 3.297047 2.165633 2.815217 19 H 4.840549 4.381968 3.135053 2.163326 2.997028 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165373 4.312604 4.996794 0.000000 10 H 1.089455 2.484516 4.312604 2.486753 0.000000 11 O 6.057113 7.069236 5.426142 5.426143 7.069237 12 O 5.454836 6.419318 4.981714 4.981710 6.419316 13 S 4.925624 5.945874 4.449891 4.449891 5.945874 14 C 4.279813 4.707724 2.810671 4.614760 5.368754 15 H 4.827777 4.896104 2.733954 5.404733 5.897438 16 H 4.840551 5.097472 3.054315 5.237951 5.915029 17 C 3.817845 5.368754 4.614760 2.810671 4.707724 18 H 4.151806 5.897439 5.404735 2.733952 4.896104 19 H 4.286546 5.915027 5.237949 3.054318 5.097473 11 12 13 14 15 11 O 0.000000 12 O 2.490468 0.000000 13 S 1.446262 1.445550 0.000000 14 C 2.647760 2.639198 1.781337 0.000000 15 H 3.307788 2.758690 2.432921 1.108630 0.000000 16 H 2.726991 3.515622 2.432446 1.109120 1.749104 17 C 2.647761 2.639197 1.781336 2.680945 3.590472 18 H 3.307789 2.758690 2.432921 3.590473 4.350119 19 H 2.726992 3.515621 2.432446 3.308367 4.338574 16 17 18 19 16 H 0.000000 17 C 3.308368 0.000000 18 H 4.338575 1.108630 0.000000 19 H 3.623778 1.109120 1.749104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169319 0.6852077 0.6090895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4929587736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004579695 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107748 0.000010306 -0.000575694 2 6 -0.000094401 -0.000024148 -0.000087815 3 6 -0.000075368 0.000007273 0.000361489 4 6 -0.000075361 -0.000007808 0.000361523 5 6 -0.000094409 0.000024258 -0.000087833 6 6 -0.000107752 -0.000009498 -0.000575736 7 1 -0.000000214 -0.000003441 -0.000082008 8 1 -0.000007550 -0.000002117 -0.000007878 9 1 -0.000007550 0.000002126 -0.000007884 10 1 -0.000000214 0.000003560 -0.000082013 11 8 -0.000701701 0.000000497 -0.000803894 12 8 0.001235656 0.000000315 -0.000248200 13 16 0.000239208 -0.000000050 0.000102703 14 6 -0.000074739 0.000049169 0.000690374 15 1 -0.000013374 -0.000043373 0.000078689 16 1 -0.000013190 0.000035710 0.000097577 17 6 -0.000074728 -0.000050187 0.000690316 18 1 -0.000013385 0.000043261 0.000078754 19 1 -0.000013182 -0.000035854 0.000097531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235656 RMS 0.000290488 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014272405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.61136 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138639 0.697476 -0.085211 2 6 0 -1.931687 1.409905 -0.148801 3 6 0 -0.729159 0.710406 -0.202935 4 6 0 -0.729033 -0.710242 -0.203956 5 6 0 -1.931436 -1.410032 -0.150828 6 6 0 -3.138516 -0.697909 -0.086214 7 1 0 -4.080732 1.241939 -0.031070 8 1 0 -1.937768 2.498248 -0.146551 9 1 0 -1.937325 -2.498378 -0.150143 10 1 0 -4.080511 -1.242617 -0.032855 11 8 0 2.830346 0.000821 -0.790678 12 8 0 2.032946 -0.000950 1.568737 13 16 0 1.735275 0.000043 0.154124 14 6 0 0.622228 1.341410 -0.212576 15 1 0 0.697739 2.169368 0.520950 16 1 0 0.843618 1.822339 -1.187267 17 6 0 0.622466 -1.340992 -0.214508 18 1 0 0.698124 -2.169993 0.517825 19 1 0 0.843940 -1.820477 -1.189890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.412389 1.392229 0.000000 4 C 2.793201 2.438122 1.420648 0.000000 5 C 2.429657 2.819937 2.438122 1.392229 0.000000 6 C 1.395386 2.429657 2.793201 2.412389 1.402973 7 H 1.089454 2.158812 3.397809 3.882626 3.415665 8 H 2.165325 1.088362 2.158772 3.429102 3.908287 9 H 3.414799 3.908287 3.429102 2.158772 1.088362 10 H 2.157273 3.415665 3.882626 3.397809 2.158812 11 O 6.050769 5.007443 3.676823 3.676824 5.007443 12 O 5.474362 4.545190 3.357688 3.357687 4.545189 13 S 4.929375 3.940315 2.589506 2.589505 3.940314 14 C 3.817721 2.555629 1.491478 2.456676 3.754390 15 H 4.153516 2.817664 2.165322 3.294438 4.491765 16 H 4.282315 2.991794 2.163084 3.139124 4.384445 17 C 4.279951 3.754390 2.456676 1.491478 2.555629 18 H 4.827710 4.491766 3.294439 2.165322 2.817663 19 H 4.839561 4.384443 3.139123 2.163084 2.991794 6 7 8 9 10 6 C 0.000000 7 H 2.157273 0.000000 8 H 3.414799 2.486753 0.000000 9 H 2.165325 4.312580 4.996627 0.000000 10 H 1.089454 2.484557 4.312580 2.486753 0.000000 11 O 6.050769 7.062604 5.420974 5.420975 7.062605 12 O 5.474361 6.440591 4.995475 4.995472 6.440589 13 S 4.929374 5.950003 4.452266 4.452266 5.950003 14 C 4.279951 4.707512 2.810020 4.615103 5.368915 15 H 4.827709 4.898840 2.738542 5.402016 5.897459 16 H 4.839562 5.091451 3.045661 5.241933 5.913854 17 C 3.817721 5.368915 4.615103 2.810020 4.707512 18 H 4.153516 5.897460 5.402018 2.738541 4.898840 19 H 4.282314 5.913853 5.241931 3.045663 5.091452 11 12 13 14 15 11 O 0.000000 12 O 2.490519 0.000000 13 S 1.446317 1.445593 0.000000 14 C 2.647105 2.639153 1.781181 0.000000 15 H 3.312247 2.755162 2.432492 1.108728 0.000000 16 H 2.724390 3.512042 2.432107 1.109202 1.749204 17 C 2.647106 2.639153 1.781181 2.682402 3.587366 18 H 3.312247 2.755161 2.432492 3.587366 4.339363 19 H 2.724391 3.512042 2.432107 3.316900 4.343641 16 17 18 19 16 H 0.000000 17 C 3.316901 0.000000 18 H 4.343642 1.108728 0.000000 19 H 3.642817 1.109202 1.749204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179021 0.6843941 0.6083005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4461186595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100152228413 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094117 0.000010167 -0.000545104 2 6 -0.000085630 -0.000023640 -0.000084008 3 6 -0.000071013 0.000007673 0.000341496 4 6 -0.000071015 -0.000008182 0.000341477 5 6 -0.000085634 0.000023746 -0.000084008 6 6 -0.000094119 -0.000009400 -0.000545141 7 1 0.000001194 -0.000003419 -0.000077547 8 1 -0.000006833 -0.000002076 -0.000007524 9 1 -0.000006833 0.000002086 -0.000007526 10 1 0.000001195 0.000003533 -0.000077546 11 8 -0.000682408 0.000000466 -0.000752328 12 8 0.001165032 0.000000306 -0.000251245 13 16 0.000220593 -0.000000050 0.000097509 14 6 -0.000069878 0.000045761 0.000657433 15 1 -0.000012737 -0.000042896 0.000073730 16 1 -0.000012592 0.000032975 0.000094599 17 6 -0.000069871 -0.000046724 0.000657385 18 1 -0.000012745 0.000042790 0.000073793 19 1 -0.000012586 -0.000033115 0.000094556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165032 RMS 0.000275356 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015191628 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.85572 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140527 0.697499 -0.095182 2 6 0 -1.933153 1.409819 -0.150355 3 6 0 -0.730192 0.710339 -0.196687 4 6 0 -0.730066 -0.710184 -0.197709 5 6 0 -1.932903 -1.409944 -0.152382 6 6 0 -3.140403 -0.697918 -0.096185 7 1 0 -4.082978 1.241971 -0.047809 8 1 0 -1.939189 2.498168 -0.148211 9 1 0 -1.938745 -2.498296 -0.151803 10 1 0 -4.082757 -1.242625 -0.049595 11 8 0 2.821574 0.000828 -0.801608 12 8 0 2.049101 -0.000946 1.566136 13 16 0 1.736476 0.000043 0.154708 14 6 0 0.620781 1.342105 -0.200501 15 1 0 0.695140 2.163835 0.540257 16 1 0 0.841720 1.831844 -1.170987 17 6 0 0.621019 -1.341705 -0.202433 18 1 0 0.695524 -2.164487 0.537140 19 1 0 0.842045 -1.830007 -1.173623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412506 1.392313 0.000000 4 C 2.793279 2.438048 1.420523 0.000000 5 C 2.429598 2.819764 2.438048 1.392313 0.000000 6 C 1.395418 2.429598 2.793279 2.412506 1.402924 7 H 1.089453 2.158804 3.397936 3.882705 3.415613 8 H 2.165279 1.088368 2.158786 3.428987 3.908120 9 H 3.414761 3.908120 3.428987 2.158786 1.088368 10 H 2.157303 3.415613 3.882705 3.397936 2.158804 11 O 6.044091 5.001682 3.672108 3.672108 5.001682 12 O 5.493637 4.560148 3.367186 3.367186 4.560147 13 S 4.932955 3.942932 2.590839 2.590839 3.942931 14 C 3.817597 2.555324 1.491399 2.456967 3.754649 15 H 4.155269 2.820179 2.165019 3.291776 4.489794 16 H 4.278129 2.986590 2.162855 3.143198 4.386945 17 C 4.280080 3.754649 2.456967 1.491399 2.555324 18 H 4.827638 4.489795 3.291777 2.165019 2.820179 19 H 4.838615 4.386944 3.143197 2.162855 2.986590 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165279 4.312556 4.996466 0.000000 10 H 1.089453 2.484596 4.312556 2.486754 0.000000 11 O 6.044091 7.055599 5.415579 5.415580 7.055600 12 O 5.493636 6.461583 5.009093 5.009091 6.461582 13 S 4.932955 5.953943 4.454537 4.454536 5.953943 14 C 4.280080 4.707301 2.809388 4.615434 5.369066 15 H 4.827637 4.901639 2.743256 5.399237 5.897473 16 H 4.838616 5.085482 3.037024 5.245936 5.912729 17 C 3.817597 5.369066 4.615434 2.809388 4.707301 18 H 4.155269 5.897474 5.399238 2.743255 4.901639 19 H 4.278129 5.912728 5.245934 3.037025 5.085482 11 12 13 14 15 11 O 0.000000 12 O 2.490568 0.000000 13 S 1.446367 1.445637 0.000000 14 C 2.646478 2.639108 1.781033 0.000000 15 H 3.316764 2.751712 2.432082 1.108824 0.000000 16 H 2.721927 3.508380 2.431779 1.109280 1.749302 17 C 2.646478 2.639108 1.781033 2.683811 3.584116 18 H 3.316764 2.751711 2.432082 3.584116 4.328323 19 H 2.721927 3.508380 2.431779 3.325390 4.348532 16 17 18 19 16 H 0.000000 17 C 3.325390 0.000000 18 H 4.348533 1.108824 0.000000 19 H 3.661852 1.109280 1.749302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188172 0.6836180 0.6075478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4013941369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100292118674 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081404 0.000010024 -0.000515168 2 6 -0.000077338 -0.000023152 -0.000080170 3 6 -0.000066804 0.000008068 0.000322024 4 6 -0.000066804 -0.000008547 0.000322002 5 6 -0.000077342 0.000023254 -0.000080160 6 6 -0.000081404 -0.000009297 -0.000515199 7 1 0.000002501 -0.000003400 -0.000073182 8 1 -0.000006158 -0.000002037 -0.000007165 9 1 -0.000006159 0.000002046 -0.000007166 10 1 0.000002501 0.000003507 -0.000073179 11 8 -0.000662102 0.000000435 -0.000702186 12 8 0.001096002 0.000000296 -0.000253192 13 16 0.000203051 -0.000000048 0.000092381 14 6 -0.000065145 0.000042469 0.000624791 15 1 -0.000012102 -0.000042360 0.000068809 16 1 -0.000012024 0.000030262 0.000091593 17 6 -0.000065138 -0.000043383 0.000624743 18 1 -0.000012110 0.000042261 0.000068871 19 1 -0.000012019 -0.000030397 0.000091553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096002 RMS 0.000260538 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016192373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.10008 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142280 0.697522 -0.105139 2 6 0 -1.934547 1.409737 -0.151921 3 6 0 -0.731206 0.710274 -0.190462 4 6 0 -0.731081 -0.710129 -0.191484 5 6 0 -1.934297 -1.409860 -0.153949 6 6 0 -3.142157 -0.697927 -0.106142 7 1 0 -4.085040 1.242001 -0.064510 8 1 0 -1.940536 2.498092 -0.149880 9 1 0 -1.940093 -2.498218 -0.153473 10 1 0 -4.084820 -1.242631 -0.066296 11 8 0 2.812608 0.000834 -0.812444 12 8 0 2.065180 -0.000943 1.563372 13 16 0 1.737617 0.000042 0.155289 14 6 0 0.619342 1.342775 -0.188378 15 1 0 0.692541 2.158159 0.559610 16 1 0 0.839858 1.841342 -1.154542 17 6 0 0.619581 -1.342393 -0.190311 18 1 0 0.692924 -2.158840 0.556502 19 1 0 0.840184 -1.839529 -1.157192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412617 1.392394 0.000000 4 C 2.793353 2.437976 1.420403 0.000000 5 C 2.429541 2.819598 2.437976 1.392394 0.000000 6 C 1.395450 2.429541 2.793353 2.412617 1.402876 7 H 1.089451 2.158796 3.398058 3.882780 3.415562 8 H 2.165235 1.088373 2.158800 3.428877 3.907959 9 H 3.414724 3.907959 3.428877 2.158800 1.088373 10 H 2.157333 3.415562 3.882780 3.398058 2.158796 11 O 6.037081 4.995675 3.667259 3.667259 4.995676 12 O 5.512660 4.574938 3.376617 3.376616 4.574937 13 S 4.936365 3.945428 2.592116 2.592116 3.945428 14 C 3.817471 2.555027 1.491323 2.457248 3.754898 15 H 4.157067 2.822765 2.164725 3.289060 4.487783 16 H 4.273991 2.981418 2.162639 3.147274 4.389469 17 C 4.280199 3.754898 2.457248 1.491323 2.555027 18 H 4.827563 4.487784 3.289060 2.164725 2.822764 19 H 4.837713 4.389468 3.147273 2.162639 2.981418 6 7 8 9 10 6 C 0.000000 7 H 2.157333 0.000000 8 H 3.414724 2.486755 0.000000 9 H 2.165235 4.312534 4.996311 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 O 6.037081 7.048223 5.409960 5.409960 7.048223 12 O 5.512660 6.482292 5.022566 5.022565 6.482292 13 S 4.936365 5.957693 4.456702 4.456702 5.957693 14 C 4.280199 4.707092 2.808775 4.615751 5.369206 15 H 4.827562 4.904503 2.748095 5.396396 5.897483 16 H 4.837713 5.079567 3.028408 5.249957 5.911651 17 C 3.817471 5.369206 4.615751 2.808775 4.707092 18 H 4.157067 5.897484 5.396397 2.748094 4.904503 19 H 4.273991 5.911650 5.249956 3.028409 5.079567 11 12 13 14 15 11 O 0.000000 12 O 2.490613 0.000000 13 S 1.446414 1.445682 0.000000 14 C 2.645879 2.639063 1.780892 0.000000 15 H 3.321335 2.748344 2.431692 1.108916 0.000000 16 H 2.719603 3.504637 2.431463 1.109355 1.749397 17 C 2.645879 2.639063 1.780892 2.685168 3.580722 18 H 3.321335 2.748344 2.431692 3.580722 4.317000 19 H 2.719604 3.504637 2.431463 3.333831 4.353242 16 17 18 19 16 H 0.000000 17 C 3.333831 0.000000 18 H 4.353242 1.108916 0.000000 19 H 3.680872 1.109355 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196786 0.6828791 0.6068312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3587837682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424397944 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069577 0.000009879 -0.000485859 2 6 -0.000069519 -0.000022687 -0.000076301 3 6 -0.000062738 0.000008453 0.000303070 4 6 -0.000062738 -0.000008903 0.000303050 5 6 -0.000069523 0.000022784 -0.000076287 6 6 -0.000069577 -0.000009193 -0.000485885 7 1 0.000003707 -0.000003381 -0.000068917 8 1 -0.000005524 -0.000002000 -0.000006806 9 1 -0.000005524 0.000002009 -0.000006806 10 1 0.000003707 0.000003481 -0.000068913 11 8 -0.000640838 0.000000405 -0.000653428 12 8 0.001028537 0.000000287 -0.000254082 13 16 0.000186573 -0.000000047 0.000087329 14 6 -0.000060529 0.000039301 0.000592442 15 1 -0.000011470 -0.000041766 0.000063930 16 1 -0.000011485 0.000027571 0.000088558 17 6 -0.000060523 -0.000040166 0.000592396 18 1 -0.000011478 0.000041674 0.000063991 19 1 -0.000011481 -0.000027701 0.000088521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028537 RMS 0.000246024 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017288603 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.34444 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143900 0.697545 -0.115081 2 6 0 -1.935866 1.409659 -0.153498 3 6 0 -0.732202 0.710212 -0.184257 4 6 0 -0.732076 -0.710076 -0.185279 5 6 0 -1.935616 -1.409780 -0.155526 6 6 0 -3.143776 -0.697936 -0.116085 7 1 0 -4.086920 1.242031 -0.081173 8 1 0 -1.941811 2.498019 -0.151559 9 1 0 -1.941368 -2.498143 -0.155152 10 1 0 -4.086700 -1.242637 -0.082960 11 8 0 2.803449 0.000841 -0.823183 12 8 0 2.081178 -0.000939 1.560446 13 16 0 1.738700 0.000042 0.155869 14 6 0 0.617914 1.343419 -0.176211 15 1 0 0.689943 2.152342 0.579004 16 1 0 0.838030 1.850827 -1.137934 17 6 0 0.618152 -1.343054 -0.178144 18 1 0 0.690325 -2.153051 0.575905 19 1 0 0.838358 -1.849038 -1.140597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412723 1.392472 0.000000 4 C 2.793424 2.437908 1.420288 0.000000 5 C 2.429486 2.819439 2.437908 1.392472 0.000000 6 C 1.395481 2.429486 2.793424 2.412723 1.402829 7 H 1.089450 2.158787 3.398175 3.882851 3.415514 8 H 2.165192 1.088378 2.158814 3.428771 3.907806 9 H 3.414690 3.907806 3.428771 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398175 2.158787 11 O 6.029740 4.989424 3.662275 3.662275 4.989424 12 O 5.531430 4.589557 3.385976 3.385975 4.589556 13 S 4.939606 3.947805 2.593334 2.593334 3.947805 14 C 3.817346 2.554740 1.491250 2.457518 3.755135 15 H 4.158911 2.825422 2.164440 3.286290 4.485733 16 H 4.269901 2.976280 2.162436 3.151350 4.392015 17 C 4.280310 3.755135 2.457518 1.491250 2.554740 18 H 4.827488 4.485734 3.286290 2.164440 2.825422 19 H 4.836853 4.392014 3.151349 2.162436 2.976280 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165192 4.312512 4.996163 0.000000 10 H 1.089450 2.484669 4.312512 2.486756 0.000000 11 O 6.029740 7.040477 5.404116 5.404116 7.040477 12 O 5.531429 6.502716 5.035890 5.035889 6.502716 13 S 4.939606 5.961256 4.458762 4.458762 5.961256 14 C 4.280310 4.706886 2.808184 4.616054 5.369336 15 H 4.827487 4.907435 2.753061 5.393495 5.897490 16 H 4.836853 5.073708 3.019819 5.253993 5.910622 17 C 3.817346 5.369336 4.616054 2.808184 4.706886 18 H 4.158911 5.897491 5.393495 2.753060 4.907435 19 H 4.269901 5.910621 5.253993 3.019820 5.073708 11 12 13 14 15 11 O 0.000000 12 O 2.490656 0.000000 13 S 1.446456 1.445728 0.000000 14 C 2.645308 2.639018 1.780758 0.000000 15 H 3.325957 2.745065 2.431322 1.109006 0.000000 16 H 2.717423 3.500815 2.431160 1.109426 1.749491 17 C 2.645308 2.639018 1.780758 2.686473 3.577180 18 H 3.325957 2.745065 2.431322 3.577180 4.305394 19 H 2.717423 3.500815 2.431160 3.342217 4.357762 16 17 18 19 16 H 0.000000 17 C 3.342217 0.000000 18 H 4.357763 1.109006 0.000000 19 H 3.699866 1.109426 1.749491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204877 0.6821776 0.6061506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3182866713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100549208427 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058617 0.000009717 -0.000457157 2 6 -0.000062146 -0.000022244 -0.000072415 3 6 -0.000058825 0.000008847 0.000284614 4 6 -0.000058825 -0.000009270 0.000284592 5 6 -0.000062149 0.000022338 -0.000072388 6 6 -0.000058616 -0.000009070 -0.000457170 7 1 0.000004818 -0.000003363 -0.000064750 8 1 -0.000004928 -0.000001965 -0.000006449 9 1 -0.000004929 0.000001973 -0.000006444 10 1 0.000004818 0.000003457 -0.000064744 11 8 -0.000618647 0.000000379 -0.000606025 12 8 0.000962612 0.000000272 -0.000253941 13 16 0.000171124 -0.000000043 0.000082351 14 6 -0.000056029 0.000036253 0.000560384 15 1 -0.000010845 -0.000041114 0.000059095 16 1 -0.000010972 0.000024910 0.000085495 17 6 -0.000056024 -0.000037071 0.000560339 18 1 -0.000010850 0.000041026 0.000059152 19 1 -0.000010969 -0.000025032 0.000085459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962612 RMS 0.000231803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018501663 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.58880 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145387 0.697566 -0.125009 2 6 0 -1.937111 1.409584 -0.155085 3 6 0 -0.733178 0.710152 -0.178072 4 6 0 -0.733052 -0.710025 -0.179094 5 6 0 -1.936861 -1.409703 -0.157113 6 6 0 -3.145263 -0.697944 -0.126012 7 1 0 -4.088618 1.242059 -0.097799 8 1 0 -1.943012 2.497950 -0.153246 9 1 0 -1.942569 -2.498071 -0.156839 10 1 0 -4.088398 -1.242642 -0.099586 11 8 0 2.794099 0.000848 -0.833825 12 8 0 2.097093 -0.000935 1.557357 13 16 0 1.739724 0.000042 0.156447 14 6 0 0.616494 1.344035 -0.164000 15 1 0 0.687347 2.146383 0.598432 16 1 0 0.836236 1.860293 -1.121166 17 6 0 0.616733 -1.343688 -0.165935 18 1 0 0.687728 -2.147120 0.595341 19 1 0 0.836565 -1.858529 -1.123843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412825 1.392547 0.000000 4 C 2.793492 2.437843 1.420178 0.000000 5 C 2.429434 2.819287 2.437843 1.392547 0.000000 6 C 1.395510 2.429434 2.793492 2.412825 1.402784 7 H 1.089449 2.158779 3.398286 3.882920 3.415467 8 H 2.165152 1.088383 2.158827 3.428669 3.907659 9 H 3.414657 3.907659 3.428669 2.158827 1.088383 10 H 2.157389 3.415467 3.882920 3.398286 2.158779 11 O 6.022069 4.982928 3.657158 3.657158 4.982928 12 O 5.549942 4.604001 3.395260 3.395260 4.604000 13 S 4.942677 3.950060 2.594495 2.594495 3.950060 14 C 3.817223 2.554462 1.491181 2.457777 3.755362 15 H 4.160803 2.828152 2.164165 3.283466 4.483644 16 H 4.265862 2.971179 2.162247 3.155424 4.394581 17 C 4.280413 3.755362 2.457777 1.491181 2.554463 18 H 4.827413 4.483644 3.283466 2.164165 2.828152 19 H 4.836035 4.394580 3.155424 2.162246 2.971179 6 7 8 9 10 6 C 0.000000 7 H 2.157389 0.000000 8 H 3.414657 2.486757 0.000000 9 H 2.165152 4.312492 4.996022 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 O 6.022070 7.032363 5.398048 5.398048 7.032363 12 O 5.549941 6.522852 5.049063 5.049062 6.522851 13 S 4.942677 5.964630 4.460717 4.460717 5.964630 14 C 4.280413 4.706683 2.807616 4.616344 5.369456 15 H 4.827412 4.910436 2.758153 5.390533 5.897496 16 H 4.836035 5.067907 3.011261 5.258043 5.909641 17 C 3.817223 5.369456 4.616344 2.807616 4.706683 18 H 4.160803 5.897497 5.390533 2.758153 4.910436 19 H 4.265862 5.909640 5.258042 3.011262 5.067907 11 12 13 14 15 11 O 0.000000 12 O 2.490697 0.000000 13 S 1.446494 1.445774 0.000000 14 C 2.644764 2.638974 1.780631 0.000000 15 H 3.330627 2.741878 2.430972 1.109092 0.000000 16 H 2.715387 3.496915 2.430868 1.109494 1.749581 17 C 2.644764 2.638974 1.780631 2.687723 3.573491 18 H 3.330627 2.741878 2.430972 3.573491 4.293504 19 H 2.715388 3.496915 2.430868 3.350544 4.362088 16 17 18 19 16 H 0.000000 17 C 3.350544 0.000000 18 H 4.362088 1.109092 0.000000 19 H 3.718823 1.109494 1.749581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212461 0.6815131 0.6055059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2799021376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666686765 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048461 0.000009605 -0.000429029 2 6 -0.000055279 -0.000021826 -0.000068498 3 6 -0.000055035 0.000009180 0.000266629 4 6 -0.000055033 -0.000009572 0.000266612 5 6 -0.000055283 0.000021915 -0.000068477 6 6 -0.000048460 -0.000008997 -0.000429058 7 1 0.000005838 -0.000003346 -0.000060671 8 1 -0.000004373 -0.000001931 -0.000006085 9 1 -0.000004373 0.000001939 -0.000006087 10 1 0.000005837 0.000003434 -0.000060670 11 8 -0.000595543 0.000000347 -0.000559976 12 8 0.000898201 0.000000269 -0.000252761 13 16 0.000156676 -0.000000044 0.000077459 14 6 -0.000051652 0.000033352 0.000528612 15 1 -0.000010219 -0.000040399 0.000054303 16 1 -0.000010485 0.000022268 0.000082397 17 6 -0.000051646 -0.000034121 0.000528567 18 1 -0.000010228 0.000040323 0.000054366 19 1 -0.000010480 -0.000022394 0.000082368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898201 RMS 0.000217864 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019831011 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.83316 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146740 0.697588 -0.134922 2 6 0 -1.938282 1.409513 -0.156682 3 6 0 -0.734134 0.710095 -0.171906 4 6 0 -0.734008 -0.709977 -0.172928 5 6 0 -1.938032 -1.409630 -0.158710 6 6 0 -3.146616 -0.697951 -0.135926 7 1 0 -4.090135 1.242087 -0.114388 8 1 0 -1.944139 2.497884 -0.154941 9 1 0 -1.943696 -2.498003 -0.158535 10 1 0 -4.089915 -1.242646 -0.116176 11 8 0 2.784559 0.000855 -0.844366 12 8 0 2.112922 -0.000931 1.554104 13 16 0 1.740688 0.000041 0.157022 14 6 0 0.615085 1.344622 -0.151749 15 1 0 0.684756 2.140282 0.617887 16 1 0 0.834474 1.869736 -1.104241 17 6 0 0.615324 -1.344294 -0.153684 18 1 0 0.685136 -2.141048 0.614806 19 1 0 0.834805 -1.867997 -1.106931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402740 0.000000 3 C 2.412921 1.392619 0.000000 4 C 2.793556 2.437781 1.420073 0.000000 5 C 2.429384 2.819143 2.437781 1.392619 0.000000 6 C 1.395539 2.429384 2.793556 2.412921 1.402740 7 H 1.089448 2.158771 3.398392 3.882985 3.415423 8 H 2.165113 1.088388 2.158839 3.428573 3.907520 9 H 3.414626 3.907520 3.428573 2.158839 1.088388 10 H 2.157415 3.415423 3.882985 3.398392 2.158771 11 O 6.014071 4.976188 3.651907 3.651907 4.976188 12 O 5.568194 4.618268 3.404468 3.404467 4.618267 13 S 4.945579 3.952195 2.595596 2.595596 3.952195 14 C 3.817101 2.554196 1.491115 2.458024 3.755577 15 H 4.162745 2.830955 2.163899 3.280588 4.481517 16 H 4.261874 2.966117 2.162070 3.159494 4.397165 17 C 4.280508 3.755577 2.458024 1.491115 2.554196 18 H 4.827340 4.481517 3.280588 2.163899 2.830955 19 H 4.835258 4.397164 3.159494 2.162070 2.966117 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995888 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 O 6.014071 7.023884 5.391757 5.391757 7.023884 12 O 5.568194 6.542697 5.062080 5.062080 6.542697 13 S 4.945579 5.967818 4.462565 4.462565 5.967817 14 C 4.280508 4.706486 2.807072 4.616620 5.369567 15 H 4.827340 4.913509 2.763373 5.387512 5.897503 16 H 4.835259 5.062166 3.002737 5.262103 5.908706 17 C 3.817101 5.369567 4.616620 2.807072 4.706486 18 H 4.162745 5.897503 5.387512 2.763373 4.913509 19 H 4.261874 5.908705 5.262103 3.002738 5.062166 11 12 13 14 15 11 O 0.000000 12 O 2.490734 0.000000 13 S 1.446528 1.445821 0.000000 14 C 2.644247 2.638933 1.780511 0.000000 15 H 3.335342 2.738788 2.430642 1.109175 0.000000 16 H 2.713500 3.492940 2.430590 1.109557 1.749668 17 C 2.644248 2.638932 1.780511 2.688917 3.569652 18 H 3.335342 2.738787 2.430642 3.569652 4.281332 19 H 2.713500 3.492939 2.430590 3.358805 4.366213 16 17 18 19 16 H 0.000000 17 C 3.358805 0.000000 18 H 4.366213 1.109175 0.000000 19 H 3.737734 1.109557 1.749668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219549 0.6808856 0.6048971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2436282894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776963836 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039113 0.000009483 -0.000401477 2 6 -0.000048854 -0.000021425 -0.000064577 3 6 -0.000051390 0.000009502 0.000249101 4 6 -0.000051388 -0.000009873 0.000249076 5 6 -0.000048856 0.000021510 -0.000064548 6 6 -0.000039113 -0.000008913 -0.000401484 7 1 0.000006767 -0.000003329 -0.000056688 8 1 -0.000003854 -0.000001900 -0.000005731 9 1 -0.000003854 0.000001907 -0.000005725 10 1 0.000006767 0.000003413 -0.000056679 11 8 -0.000571558 0.000000317 -0.000515232 12 8 0.000835274 0.000000256 -0.000250581 13 16 0.000143190 -0.000000038 0.000072641 14 6 -0.000047388 0.000030584 0.000497121 15 1 -0.000009602 -0.000039631 0.000049568 16 1 -0.000010019 0.000019670 0.000079272 17 6 -0.000047383 -0.000031311 0.000497081 18 1 -0.000009608 0.000039556 0.000049619 19 1 -0.000010017 -0.000019778 0.000079244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835274 RMS 0.000204195 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021306858 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.07752 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147960 0.697609 -0.144821 2 6 0 -1.939378 1.409446 -0.158286 3 6 0 -0.735070 0.710041 -0.165757 4 6 0 -0.734944 -0.709932 -0.166779 5 6 0 -1.939128 -1.409560 -0.160314 6 6 0 -3.147836 -0.697958 -0.145825 7 1 0 -4.091472 1.242113 -0.130943 8 1 0 -1.945192 2.497821 -0.156642 9 1 0 -1.944749 -2.497938 -0.160236 10 1 0 -4.091252 -1.242649 -0.132730 11 8 0 2.774830 0.000861 -0.854805 12 8 0 2.128663 -0.000927 1.550689 13 16 0 1.741594 0.000041 0.157594 14 6 0 0.613686 1.345181 -0.139459 15 1 0 0.682170 2.134041 0.637364 16 1 0 0.832744 1.879150 -1.087161 17 6 0 0.613925 -1.344870 -0.141395 18 1 0 0.682549 -2.134836 0.634292 19 1 0 0.833077 -1.877435 -1.089865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413013 1.392688 0.000000 4 C 2.793617 2.437723 1.419973 0.000000 5 C 2.429337 2.819007 2.437723 1.392688 0.000000 6 C 1.395567 2.429337 2.793617 2.413013 1.402699 7 H 1.089447 2.158763 3.398492 3.883046 3.415380 8 H 2.165076 1.088392 2.158851 3.428481 3.907388 9 H 3.414597 3.907388 3.428481 2.158851 1.088392 10 H 2.157440 3.415380 3.883046 3.398492 2.158763 11 O 6.005745 4.969205 3.646522 3.646522 4.969206 12 O 5.586184 4.632353 3.413594 3.413594 4.632353 13 S 4.948312 3.954207 2.596637 2.596636 3.954207 14 C 3.816983 2.553942 1.491053 2.458259 3.755781 15 H 4.164738 2.833833 2.163643 3.277658 4.479353 16 H 4.257939 2.961096 2.161907 3.163557 4.399765 17 C 4.280596 3.755781 2.458259 1.491053 2.553942 18 H 4.827272 4.479354 3.277658 2.163643 2.833833 19 H 4.834523 4.399765 3.163557 2.161907 2.961096 6 7 8 9 10 6 C 0.000000 7 H 2.157440 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165076 4.312454 4.995761 0.000000 10 H 1.089447 2.484763 4.312454 2.486761 0.000000 11 O 6.005745 7.015040 5.385244 5.385244 7.015041 12 O 5.586183 6.562249 5.074940 5.074939 6.562249 13 S 4.948312 5.970818 4.464308 4.464308 5.970817 14 C 4.280596 4.706295 2.806552 4.616881 5.369670 15 H 4.827271 4.916654 2.768721 5.384432 5.897511 16 H 4.834523 5.056488 2.994253 5.266172 5.907817 17 C 3.816983 5.369670 4.616881 2.806552 4.706295 18 H 4.164739 5.897512 5.384432 2.768720 4.916655 19 H 4.257939 5.907817 5.266171 2.994253 5.056488 11 12 13 14 15 11 O 0.000000 12 O 2.490770 0.000000 13 S 1.446557 1.445869 0.000000 14 C 2.643758 2.638894 1.780398 0.000000 15 H 3.340098 2.735798 2.430333 1.109254 0.000000 16 H 2.711763 3.488889 2.430324 1.109617 1.749751 17 C 2.643758 2.638893 1.780398 2.690051 3.565662 18 H 3.340098 2.735799 2.430333 3.565662 4.268878 19 H 2.711763 3.488889 2.430324 3.366996 4.370130 16 17 18 19 16 H 0.000000 17 C 3.366996 0.000000 18 H 4.370131 1.109254 0.000000 19 H 3.756587 1.109617 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226155 0.6802950 0.6043240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2094638769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880164521 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030556 0.000009348 -0.000374440 2 6 -0.000042842 -0.000021052 -0.000060629 3 6 -0.000047902 0.000009837 0.000231981 4 6 -0.000047898 -0.000010176 0.000231971 5 6 -0.000042847 0.000021133 -0.000060611 6 6 -0.000030556 -0.000008815 -0.000374476 7 1 0.000007613 -0.000003313 -0.000052779 8 1 -0.000003371 -0.000001870 -0.000005368 9 1 -0.000003372 0.000001877 -0.000005373 10 1 0.000007612 0.000003390 -0.000052782 11 8 -0.000546726 0.000000290 -0.000471764 12 8 0.000773792 0.000000253 -0.000247414 13 16 0.000130651 -0.000000041 0.000067903 14 6 -0.000043234 0.000027951 0.000465903 15 1 -0.000008989 -0.000038797 0.000044870 16 1 -0.000009578 0.000017091 0.000076116 17 6 -0.000043228 -0.000028628 0.000465866 18 1 -0.000008998 0.000038735 0.000044934 19 1 -0.000009572 -0.000017212 0.000076093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773792 RMS 0.000190783 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022956682 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.32188 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149047 0.697629 -0.154705 2 6 0 -1.940398 1.409382 -0.159898 3 6 0 -0.735985 0.709989 -0.159625 4 6 0 -0.735859 -0.709889 -0.160647 5 6 0 -1.940148 -1.409495 -0.161927 6 6 0 -3.148923 -0.697964 -0.155710 7 1 0 -4.092630 1.242139 -0.147462 8 1 0 -1.946172 2.497763 -0.158349 9 1 0 -1.945729 -2.497877 -0.161943 10 1 0 -4.092409 -1.242651 -0.149251 11 8 0 2.764915 0.000868 -0.865140 12 8 0 2.144312 -0.000923 1.547110 13 16 0 1.742441 0.000041 0.158163 14 6 0 0.612298 1.345709 -0.127133 15 1 0 0.679591 2.127660 0.656855 16 1 0 0.831044 1.888530 -1.069930 17 6 0 0.612536 -1.345416 -0.129069 18 1 0 0.679968 -2.128483 0.653793 19 1 0 0.831379 -1.886841 -1.072647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402659 0.000000 3 C 2.413099 1.392753 0.000000 4 C 2.793675 2.437668 1.419878 0.000000 5 C 2.429292 2.818878 2.437668 1.392753 0.000000 6 C 1.395593 2.429292 2.793675 2.413099 1.402659 7 H 1.089446 2.158756 3.398587 3.883104 3.415340 8 H 2.165041 1.088397 2.158863 3.428395 3.907264 9 H 3.414570 3.907264 3.428395 2.158863 1.088397 10 H 2.157463 3.415340 3.883104 3.398587 2.158756 11 O 5.997094 4.961980 3.641003 3.641003 4.961980 12 O 5.603909 4.646255 3.422638 3.422637 4.646255 13 S 4.950876 3.956098 2.597617 2.597617 3.956098 14 C 3.816868 2.553700 1.490994 2.458482 3.755973 15 H 4.166784 2.836785 2.163398 3.274675 4.477154 16 H 4.254058 2.956118 2.161758 3.167612 4.402380 17 C 4.280677 3.755973 2.458482 1.490994 2.553700 18 H 4.827208 4.477153 3.274675 2.163398 2.836785 19 H 4.833828 4.402380 3.167612 2.161758 2.956118 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165041 4.312437 4.995641 0.000000 10 H 1.089446 2.484791 4.312437 2.486763 0.000000 11 O 5.997094 7.005835 5.378510 5.378510 7.005835 12 O 5.603909 6.581505 5.087639 5.087639 6.581505 13 S 4.950876 5.973631 4.465944 4.465944 5.973631 14 C 4.280677 4.706111 2.806059 4.617127 5.369764 15 H 4.827208 4.919875 2.774196 5.381295 5.897524 16 H 4.833828 5.050875 2.985812 5.270245 5.906974 17 C 3.816868 5.369764 4.617127 2.806059 4.706111 18 H 4.166784 5.897524 5.381295 2.774196 4.919875 19 H 4.254058 5.906974 5.270245 2.985812 5.050875 11 12 13 14 15 11 O 0.000000 12 O 2.490803 0.000000 13 S 1.446583 1.445916 0.000000 14 C 2.643296 2.638858 1.780292 0.000000 15 H 3.344890 2.732915 2.430043 1.109330 0.000000 16 H 2.710178 3.484767 2.430072 1.109672 1.749831 17 C 2.643296 2.638858 1.780292 2.691125 3.561521 18 H 3.344891 2.732915 2.430043 3.561521 4.256145 19 H 2.710178 3.484767 2.430072 3.375111 4.373836 16 17 18 19 16 H 0.000000 17 C 3.375111 0.000000 18 H 4.373836 1.109330 0.000000 19 H 3.775372 1.109672 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232292 0.6797413 0.6037866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1774086977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976407528 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022708 0.000009290 -0.000347947 2 6 -0.000037350 -0.000020703 -0.000056693 3 6 -0.000044514 0.000010079 0.000215278 4 6 -0.000044513 -0.000010400 0.000215257 5 6 -0.000037351 0.000020776 -0.000056667 6 6 -0.000022708 -0.000008793 -0.000347939 7 1 0.000008373 -0.000003298 -0.000048964 8 1 -0.000002925 -0.000001842 -0.000005019 9 1 -0.000002925 0.000001849 -0.000005010 10 1 0.000008375 0.000003372 -0.000048952 11 8 -0.000521016 0.000000260 -0.000429582 12 8 0.000713727 0.000000236 -0.000243271 13 16 0.000118986 -0.000000031 0.000063279 14 6 -0.000039189 0.000025467 0.000434952 15 1 -0.000008384 -0.000037911 0.000040239 16 1 -0.000009152 0.000014565 0.000072929 17 6 -0.000039184 -0.000026105 0.000434915 18 1 -0.000008390 0.000037849 0.000040285 19 1 -0.000009151 -0.000014662 0.000072908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713727 RMS 0.000177618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024810891 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.56625 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150002 0.697648 -0.164575 2 6 0 -1.941342 1.409323 -0.161517 3 6 0 -0.736879 0.709940 -0.153509 4 6 0 -0.736753 -0.709849 -0.154530 5 6 0 -1.941092 -1.409433 -0.163545 6 6 0 -3.149878 -0.697969 -0.165579 7 1 0 -4.093608 1.242164 -0.163949 8 1 0 -1.947077 2.497708 -0.160061 9 1 0 -1.946634 -2.497820 -0.163655 10 1 0 -4.093387 -1.242652 -0.165737 11 8 0 2.754814 0.000874 -0.875369 12 8 0 2.159866 -0.000919 1.543367 13 16 0 1.743230 0.000040 0.158729 14 6 0 0.610920 1.346206 -0.114771 15 1 0 0.677021 2.121140 0.676356 16 1 0 0.829375 1.897871 -1.052550 17 6 0 0.611159 -1.345931 -0.116709 18 1 0 0.677397 -2.121992 0.673302 19 1 0 0.829711 -1.896207 -1.055281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413180 1.392815 0.000000 4 C 2.793729 2.437616 1.419789 0.000000 5 C 2.429250 2.818757 2.437616 1.392815 0.000000 6 C 1.395618 2.429250 2.793729 2.413180 1.402622 7 H 1.089445 2.158749 3.398676 3.883158 3.415302 8 H 2.165009 1.088401 2.158873 3.428313 3.907147 9 H 3.414544 3.907147 3.428313 2.158873 1.088401 10 H 2.157486 3.415302 3.883158 3.398676 2.158749 11 O 5.988120 4.954513 3.635351 3.635351 4.954513 12 O 5.621367 4.659970 3.431595 3.431595 4.659970 13 S 4.953271 3.957866 2.598536 2.598536 3.957866 14 C 3.816758 2.553470 1.490938 2.458692 3.756154 15 H 4.168884 2.839813 2.163163 3.271640 4.474919 16 H 4.250232 2.951185 2.161622 3.171656 4.405007 17 C 4.280752 3.756154 2.458692 1.490938 2.553470 18 H 4.827151 4.474919 3.271640 2.163163 2.839813 19 H 4.833173 4.405006 3.171656 2.161622 2.951185 6 7 8 9 10 6 C 0.000000 7 H 2.157486 0.000000 8 H 3.414544 2.486765 0.000000 9 H 2.165009 4.312421 4.995529 0.000000 10 H 1.089445 2.484817 4.312421 2.486765 0.000000 11 O 5.988120 6.996271 5.371557 5.371557 6.996271 12 O 5.621367 6.600464 5.100175 5.100174 6.600464 13 S 4.953271 5.976258 4.467474 4.467474 5.976258 14 C 4.280752 4.705935 2.805593 4.617359 5.369850 15 H 4.827151 4.923170 2.779799 5.378101 5.897543 16 H 4.833173 5.045327 2.977419 5.274321 5.906176 17 C 3.816758 5.369850 4.617359 2.805593 4.705935 18 H 4.168884 5.897543 5.378101 2.779798 4.923170 19 H 4.250232 5.906176 5.274320 2.977420 5.045327 11 12 13 14 15 11 O 0.000000 12 O 2.490834 0.000000 13 S 1.446604 1.445964 0.000000 14 C 2.642860 2.638826 1.780193 0.000000 15 H 3.349717 2.730142 2.429774 1.109403 0.000000 16 H 2.708747 3.480575 2.429833 1.109724 1.749908 17 C 2.642860 2.638826 1.780193 2.692137 3.557228 18 H 3.349717 2.730142 2.429774 3.557228 4.243133 19 H 2.708747 3.480575 2.429833 3.383145 4.377323 16 17 18 19 16 H 0.000000 17 C 3.383145 0.000000 18 H 4.377323 1.109403 0.000000 19 H 3.794079 1.109724 1.749908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237970 0.6792243 0.6032847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1474591594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065805126 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015610 0.000009210 -0.000321895 2 6 -0.000032246 -0.000020373 -0.000052744 3 6 -0.000041289 0.000010340 0.000198928 4 6 -0.000041286 -0.000010630 0.000198940 5 6 -0.000032251 0.000020445 -0.000052727 6 6 -0.000015609 -0.000008749 -0.000321927 7 1 0.000009058 -0.000003286 -0.000045211 8 1 -0.000002512 -0.000001816 -0.000004658 9 1 -0.000002513 0.000001822 -0.000004664 10 1 0.000009056 0.000003351 -0.000045215 11 8 -0.000494524 0.000000235 -0.000388576 12 8 0.000655021 0.000000239 -0.000238229 13 16 0.000108250 -0.000000039 0.000058752 14 6 -0.000035237 0.000023123 0.000404256 15 1 -0.000007785 -0.000036961 0.000035643 16 1 -0.000008751 0.000012058 0.000069710 17 6 -0.000035231 -0.000023708 0.000404219 18 1 -0.000007793 0.000036910 0.000035705 19 1 -0.000008747 -0.000012170 0.000069694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655021 RMS 0.000164688 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026923656 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.81061 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150824 0.697667 -0.174431 2 6 0 -1.942211 1.409268 -0.163141 3 6 0 -0.737751 0.709894 -0.147406 4 6 0 -0.737626 -0.709812 -0.148428 5 6 0 -1.941961 -1.409376 -0.165169 6 6 0 -3.150700 -0.697974 -0.175435 7 1 0 -4.094408 1.242188 -0.180403 8 1 0 -1.947907 2.497656 -0.161776 9 1 0 -1.947464 -2.497766 -0.165371 10 1 0 -4.094187 -1.242653 -0.182191 11 8 0 2.744530 0.000881 -0.885490 12 8 0 2.175324 -0.000915 1.539462 13 16 0 1.743959 0.000040 0.159291 14 6 0 0.609553 1.346671 -0.102378 15 1 0 0.674460 2.114482 0.695857 16 1 0 0.827734 1.907168 -1.035026 17 6 0 0.609792 -1.346414 -0.104316 18 1 0 0.674835 -2.115362 0.692814 19 1 0 0.828073 -1.905530 -1.037769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413255 1.392872 0.000000 4 C 2.793779 2.437568 1.419706 0.000000 5 C 2.429211 2.818644 2.437568 1.392872 0.000000 6 C 1.395642 2.429211 2.793779 2.413255 1.402587 7 H 1.089444 2.158742 3.398759 3.883209 3.415267 8 H 2.164978 1.088404 2.158883 3.428237 3.907038 9 H 3.414521 3.907038 3.428237 2.158883 1.088404 10 H 2.157507 3.415267 3.883209 3.398759 2.158742 11 O 5.978823 4.946806 3.629567 3.629567 4.946806 12 O 5.638555 4.673496 3.440463 3.440463 4.673496 13 S 4.955498 3.959511 2.599393 2.599393 3.959512 14 C 3.816652 2.553255 1.490886 2.458888 3.756323 15 H 4.171039 2.842916 2.162939 3.268553 4.472650 16 H 4.246463 2.946300 2.161499 3.175687 4.407644 17 C 4.280820 3.756323 2.458888 1.490886 2.553255 18 H 4.827102 4.472650 3.268553 2.162939 2.842916 19 H 4.832557 4.407644 3.175687 2.161499 2.946300 6 7 8 9 10 6 C 0.000000 7 H 2.157507 0.000000 8 H 3.414521 2.486768 0.000000 9 H 2.164978 4.312406 4.995424 0.000000 10 H 1.089444 2.484841 4.312406 2.486768 0.000000 11 O 5.978823 6.986348 5.364384 5.364384 6.986348 12 O 5.638555 6.619122 5.112544 5.112544 6.619122 13 S 4.955498 5.978699 4.468898 4.468898 5.978699 14 C 4.280820 4.705768 2.805156 4.617575 5.369929 15 H 4.827102 4.926543 2.785528 5.374852 5.897569 16 H 4.832557 5.039847 2.969078 5.278396 5.905422 17 C 3.816652 5.369929 4.617575 2.805156 4.705768 18 H 4.171039 5.897569 5.374852 2.785529 4.926543 19 H 4.246463 5.905422 5.278397 2.969078 5.039847 11 12 13 14 15 11 O 0.000000 12 O 2.490862 0.000000 13 S 1.446621 1.446011 0.000000 14 C 2.642450 2.638800 1.780102 0.000000 15 H 3.354573 2.727483 2.429526 1.109471 0.000000 16 H 2.707471 3.476315 2.429608 1.109771 1.749980 17 C 2.642450 2.638800 1.780102 2.693086 3.552782 18 H 3.354573 2.727483 2.429526 3.552782 4.229845 19 H 2.707471 3.476315 2.429608 3.391093 4.380588 16 17 18 19 16 H 0.000000 17 C 3.391093 0.000000 18 H 4.380588 1.109471 0.000000 19 H 3.812698 1.109771 1.749980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243201 0.6787439 0.6028184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1196151603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148463064 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009229 0.000009127 -0.000296336 2 6 -0.000027550 -0.000020069 -0.000048820 3 6 -0.000038206 0.000010579 0.000182964 4 6 -0.000038207 -0.000010853 0.000182936 5 6 -0.000027550 0.000020132 -0.000048791 6 6 -0.000009227 -0.000008701 -0.000296334 7 1 0.000009661 -0.000003272 -0.000041544 8 1 -0.000002135 -0.000001791 -0.000004309 9 1 -0.000002135 0.000001798 -0.000004300 10 1 0.000009662 0.000003335 -0.000041533 11 8 -0.000467236 0.000000207 -0.000348749 12 8 0.000597653 0.000000214 -0.000232220 13 16 0.000098407 -0.000000023 0.000054271 14 6 -0.000031398 0.000020930 0.000373810 15 1 -0.000007190 -0.000035954 0.000031117 16 1 -0.000008365 0.000009606 0.000066455 17 6 -0.000031396 -0.000021477 0.000373780 18 1 -0.000007195 0.000035907 0.000031162 19 1 -0.000008365 -0.000009695 0.000066443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597653 RMS 0.000151983 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029342108 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.05497 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151514 0.697685 -0.184273 2 6 0 -1.943003 1.409216 -0.164770 3 6 0 -0.738602 0.709851 -0.141318 4 6 0 -0.738476 -0.709777 -0.142339 5 6 0 -1.942753 -1.409322 -0.166798 6 6 0 -3.151391 -0.697978 -0.185277 7 1 0 -4.095029 1.242210 -0.196826 8 1 0 -1.948663 2.497609 -0.163496 9 1 0 -1.948220 -2.497716 -0.167090 10 1 0 -4.094809 -1.242652 -0.198613 11 8 0 2.734064 0.000887 -0.895502 12 8 0 2.190683 -0.000911 1.535394 13 16 0 1.744630 0.000040 0.159850 14 6 0 0.608198 1.347103 -0.089955 15 1 0 0.671911 2.107687 0.715355 16 1 0 0.826122 1.916415 -1.017359 17 6 0 0.608437 -1.346864 -0.091893 18 1 0 0.672286 -2.108595 0.712320 19 1 0 0.826462 -1.914802 -1.020117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413325 1.392926 0.000000 4 C 2.793826 2.437524 1.419628 0.000000 5 C 2.429175 2.818540 2.437524 1.392926 0.000000 6 C 1.395664 2.429175 2.793826 2.413325 1.402554 7 H 1.089443 2.158735 3.398837 3.883256 3.415234 8 H 2.164950 1.088408 2.158893 3.428166 3.906937 9 H 3.414499 3.906937 3.428166 2.158893 1.088408 10 H 2.157526 3.415234 3.883256 3.398837 2.158735 11 O 5.969205 4.938858 3.623650 3.623650 4.938858 12 O 5.655472 4.686830 3.449240 3.449239 4.686829 13 S 4.957555 3.961034 2.600187 2.600187 3.961034 14 C 3.816553 2.553053 1.490838 2.459072 3.756479 15 H 4.173251 2.846095 2.162726 3.265416 4.470349 16 H 4.242750 2.941464 2.161391 3.179704 4.410290 17 C 4.280882 3.756479 2.459072 1.490838 2.553053 18 H 4.827063 4.470349 3.265416 2.162726 2.846095 19 H 4.831979 4.410289 3.179704 2.161391 2.941464 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995326 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 O 5.969205 6.976070 5.356994 5.356994 6.976070 12 O 5.655471 6.637478 5.124745 5.124744 6.637478 13 S 4.957555 5.980955 4.470214 4.470214 5.980955 14 C 4.280882 4.705610 2.804747 4.617776 5.370001 15 H 4.827063 4.929995 2.791385 5.371549 5.897604 16 H 4.831979 5.034437 2.960794 5.282470 5.904711 17 C 3.816553 5.370001 4.617776 2.804747 4.705610 18 H 4.173251 5.897604 5.371549 2.791385 4.929995 19 H 4.242750 5.904711 5.282470 2.960794 5.034437 11 12 13 14 15 11 O 0.000000 12 O 2.490888 0.000000 13 S 1.446634 1.446058 0.000000 14 C 2.642066 2.638780 1.780017 0.000000 15 H 3.359456 2.724943 2.429298 1.109536 0.000000 16 H 2.706352 3.471990 2.429398 1.109814 1.750047 17 C 2.642066 2.638780 1.780017 2.693968 3.548183 18 H 3.359456 2.724943 2.429298 3.548183 4.216283 19 H 2.706352 3.471990 2.429398 3.398951 4.383625 16 17 18 19 16 H 0.000000 17 C 3.398951 0.000000 18 H 4.383625 1.109536 0.000000 19 H 3.831219 1.109814 1.750047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247995 0.6783000 0.6023875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0938747878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224480324 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003565 0.000009004 -0.000271173 2 6 -0.000023206 -0.000019786 -0.000044878 3 6 -0.000035293 0.000010852 0.000167282 4 6 -0.000035292 -0.000011096 0.000167282 5 6 -0.000023211 0.000019846 -0.000044854 6 6 -0.000003562 -0.000008615 -0.000271207 7 1 0.000010193 -0.000003261 -0.000037934 8 1 -0.000001790 -0.000001769 -0.000003949 9 1 -0.000001791 0.000001775 -0.000003953 10 1 0.000010191 0.000003316 -0.000037937 11 8 -0.000439152 0.000000185 -0.000310063 12 8 0.000541578 0.000000220 -0.000225292 13 16 0.000089400 -0.000000036 0.000049864 14 6 -0.000027650 0.000018886 0.000343596 15 1 -0.000006600 -0.000034885 0.000026630 16 1 -0.000007999 0.000007179 0.000063168 17 6 -0.000027646 -0.000019382 0.000343570 18 1 -0.000006609 0.000034848 0.000026688 19 1 -0.000007996 -0.000007280 0.000063158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541578 RMS 0.000139489 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032143448 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.29933 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152073 0.697703 -0.194100 2 6 0 -1.943719 1.409169 -0.166402 3 6 0 -0.739431 0.709810 -0.135241 4 6 0 -0.739305 -0.709746 -0.136262 5 6 0 -1.943469 -1.409273 -0.168431 6 6 0 -3.151949 -0.697981 -0.195104 7 1 0 -4.095474 1.242232 -0.213218 8 1 0 -1.949344 2.497565 -0.165217 9 1 0 -1.948901 -2.497670 -0.168813 10 1 0 -4.095254 -1.242650 -0.215006 11 8 0 2.723418 0.000893 -0.905403 12 8 0 2.205939 -0.000906 1.531163 13 16 0 1.745242 0.000039 0.160405 14 6 0 0.606854 1.347502 -0.077503 15 1 0 0.669376 2.100757 0.734841 16 1 0 0.824536 1.925608 -0.999556 17 6 0 0.607093 -1.347281 -0.079442 18 1 0 0.669749 -2.101693 0.731818 19 1 0 0.824878 -1.924021 -1.002326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413390 1.392976 0.000000 4 C 2.793869 2.437483 1.419557 0.000000 5 C 2.429141 2.818443 2.437483 1.392976 0.000000 6 C 1.395684 2.429141 2.793869 2.413390 1.402523 7 H 1.089442 2.158729 3.398908 3.883299 3.415203 8 H 2.164923 1.088411 2.158901 3.428101 3.906844 9 H 3.414479 3.906844 3.428101 2.158901 1.088411 10 H 2.157544 3.415203 3.883299 3.398908 2.158729 11 O 5.959269 4.930673 3.617601 3.617601 4.930672 12 O 5.672114 4.699968 3.457922 3.457922 4.699968 13 S 4.959445 3.962433 2.600919 2.600919 3.962433 14 C 3.816459 2.552866 1.490794 2.459241 3.756624 15 H 4.175519 2.849350 2.162525 3.262228 4.468016 16 H 4.239095 2.936680 2.161295 3.183703 4.412941 17 C 4.280938 3.756624 2.459241 1.490794 2.552866 18 H 4.827034 4.468016 3.262228 2.162525 2.849351 19 H 4.831439 4.412942 3.183703 2.161296 2.936680 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164923 4.312379 4.995236 0.000000 10 H 1.089442 2.484884 4.312379 2.486772 0.000000 11 O 5.959269 6.965438 5.349388 5.349388 6.965438 12 O 5.672114 6.655529 5.136774 5.136774 6.655529 13 S 4.959445 5.983025 4.471424 4.471424 5.983026 14 C 4.280938 4.705463 2.804369 4.617962 5.370066 15 H 4.827034 4.933526 2.797366 5.368193 5.897650 16 H 4.831438 5.029098 2.952570 5.286538 5.904042 17 C 3.816459 5.370066 4.617962 2.804369 4.705463 18 H 4.175519 5.897650 5.368193 2.797367 4.933526 19 H 4.239095 5.904042 5.286538 2.952570 5.029098 11 12 13 14 15 11 O 0.000000 12 O 2.490912 0.000000 13 S 1.446644 1.446105 0.000000 14 C 2.641708 2.638766 1.779939 0.000000 15 H 3.364360 2.722525 2.429090 1.109597 0.000000 16 H 2.705392 3.467603 2.429202 1.109853 1.750110 17 C 2.641708 2.638766 1.779939 2.694784 3.543431 18 H 3.364360 2.722525 2.429090 3.543431 4.202451 19 H 2.705392 3.467603 2.429202 3.406713 4.386430 16 17 18 19 16 H 0.000000 17 C 3.406713 0.000000 18 H 4.386430 1.109597 0.000000 19 H 3.849630 1.109853 1.750110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252361 0.6778926 0.6019920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0702351935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293948972 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001430 0.000008895 -0.000246454 2 6 -0.000019271 -0.000019525 -0.000040971 3 6 -0.000032516 0.000011094 0.000151939 4 6 -0.000032514 -0.000011322 0.000151916 5 6 -0.000019272 0.000019581 -0.000040944 6 6 0.000001431 -0.000008541 -0.000246447 7 1 0.000010650 -0.000003249 -0.000034391 8 1 -0.000001479 -0.000001748 -0.000003600 9 1 -0.000001478 0.000001754 -0.000003592 10 1 0.000010651 0.000003302 -0.000034381 11 8 -0.000410304 0.000000156 -0.000272473 12 8 0.000486724 0.000000191 -0.000217524 13 16 0.000081265 -0.000000016 0.000045596 14 6 -0.000023991 0.000016978 0.000313601 15 1 -0.000006020 -0.000033760 0.000022212 16 1 -0.000007645 0.000004811 0.000059846 17 6 -0.000023989 -0.000017437 0.000313577 18 1 -0.000006025 0.000033726 0.000022252 19 1 -0.000007647 -0.000004889 0.000059840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486724 RMS 0.000127200 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035433007 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.54369 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152499 0.697719 -0.203913 2 6 0 -1.944358 1.409126 -0.168038 3 6 0 -0.740238 0.709773 -0.129175 4 6 0 -0.740112 -0.709718 -0.130197 5 6 0 -1.944108 -1.409228 -0.170065 6 6 0 -3.152375 -0.697984 -0.204917 7 1 0 -4.095741 1.242253 -0.229581 8 1 0 -1.949951 2.497525 -0.166941 9 1 0 -1.949508 -2.497628 -0.170535 10 1 0 -4.095521 -1.242648 -0.231369 11 8 0 2.712593 0.000899 -0.915191 12 8 0 2.221090 -0.000902 1.526770 13 16 0 1.745795 0.000039 0.160957 14 6 0 0.605521 1.347867 -0.065026 15 1 0 0.666855 2.093692 0.754312 16 1 0 0.822977 1.934742 -0.981617 17 6 0 0.605760 -1.347664 -0.066966 18 1 0 0.667227 -2.094658 0.751297 19 1 0 0.823320 -1.933181 -0.984401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413449 1.393022 0.000000 4 C 2.793908 2.437445 1.419491 0.000000 5 C 2.429111 2.818355 2.437445 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413449 1.402495 7 H 1.089441 2.158723 3.398974 3.883339 3.415175 8 H 2.164899 1.088414 2.158909 3.428041 3.906758 9 H 3.414461 3.906758 3.428041 2.158909 1.088414 10 H 2.157561 3.415175 3.883339 3.398974 2.158723 11 O 5.949015 4.922249 3.611421 3.611421 4.922249 12 O 5.688479 4.712909 3.466508 3.466508 4.712909 13 S 4.961166 3.963709 2.601587 2.601587 3.963709 14 C 3.816372 2.552694 1.490754 2.459396 3.756756 15 H 4.177847 2.852682 2.162335 3.258991 4.465653 16 H 4.235500 2.931949 2.161214 3.187684 4.415598 17 C 4.280988 3.756756 2.459396 1.490754 2.552694 18 H 4.827018 4.465653 3.258991 2.162335 2.852682 19 H 4.830935 4.415598 3.187684 2.161214 2.931949 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164899 4.312368 4.995154 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 O 5.949015 6.954455 5.341567 5.341567 6.954455 12 O 5.688479 6.673273 5.148629 5.148629 6.673272 13 S 4.961166 5.984911 4.472526 4.472526 5.984911 14 C 4.280988 4.705327 2.804022 4.618131 5.370124 15 H 4.827018 4.937137 2.803473 5.364785 5.897708 16 H 4.830935 5.023832 2.944410 5.290598 5.903414 17 C 3.816372 5.370124 4.618131 2.804022 4.705327 18 H 4.177847 5.897709 5.364786 2.803473 4.937137 19 H 4.235500 5.903414 5.290598 2.944411 5.023832 11 12 13 14 15 11 O 0.000000 12 O 2.490934 0.000000 13 S 1.446649 1.446151 0.000000 14 C 2.641373 2.638760 1.779868 0.000000 15 H 3.369283 2.720232 2.428902 1.109654 0.000000 16 H 2.704590 3.463155 2.429021 1.109887 1.750168 17 C 2.641373 2.638760 1.779868 2.695532 3.538526 18 H 3.369283 2.720232 2.428902 3.538526 4.188351 19 H 2.704590 3.463155 2.429021 3.414375 4.388999 16 17 18 19 16 H 0.000000 17 C 3.414375 0.000000 18 H 4.388999 1.109654 0.000000 19 H 3.867923 1.109887 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256311 0.6775217 0.6016318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0486987786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356954118 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005771 0.000008803 -0.000222066 2 6 -0.000015733 -0.000019287 -0.000037059 3 6 -0.000029869 0.000011312 0.000136845 4 6 -0.000029867 -0.000011512 0.000136830 5 6 -0.000015739 0.000019338 -0.000037031 6 6 0.000005773 -0.000008482 -0.000222095 7 1 0.000011039 -0.000003239 -0.000030901 8 1 -0.000001197 -0.000001730 -0.000003249 9 1 -0.000001199 0.000001734 -0.000003253 10 1 0.000011036 0.000003285 -0.000030900 11 8 -0.000380604 0.000000139 -0.000236033 12 8 0.000433102 0.000000199 -0.000208778 13 16 0.000073868 -0.000000034 0.000041409 14 6 -0.000020436 0.000015248 0.000283806 15 1 -0.000005446 -0.000032575 0.000017834 16 1 -0.000007308 0.000002470 0.000056487 17 6 -0.000020432 -0.000015656 0.000283783 18 1 -0.000005453 0.000032549 0.000017889 19 1 -0.000007305 -0.000002562 0.000056483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433102 RMS 0.000115102 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039332656 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.78805 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152794 0.697735 -0.213712 2 6 0 -1.944920 1.409087 -0.169675 3 6 0 -0.741022 0.709739 -0.123119 4 6 0 -0.740896 -0.709692 -0.124141 5 6 0 -1.944670 -1.409186 -0.171703 6 6 0 -3.152670 -0.697986 -0.214717 7 1 0 -4.095832 1.242274 -0.245916 8 1 0 -1.950483 2.497489 -0.168665 9 1 0 -1.950040 -2.497589 -0.172260 10 1 0 -4.095612 -1.242645 -0.247704 11 8 0 2.701591 0.000905 -0.924865 12 8 0 2.236135 -0.000897 1.522215 13 16 0 1.746289 0.000039 0.161504 14 6 0 0.604201 1.348197 -0.052526 15 1 0 0.664351 2.086497 0.773758 16 1 0 0.821443 1.943811 -0.963550 17 6 0 0.604440 -1.348013 -0.054466 18 1 0 0.664721 -2.087490 0.770755 19 1 0 0.821788 -1.942277 -0.966346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393064 0.000000 4 C 2.793944 2.437411 1.419432 0.000000 5 C 2.429083 2.818274 2.437411 1.393064 0.000000 6 C 1.395721 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399033 3.883374 3.415149 8 H 2.164878 1.088416 2.158916 3.427987 3.906681 9 H 3.414444 3.906681 3.427987 2.158916 1.088416 10 H 2.157576 3.415149 3.883374 3.399033 2.158718 11 O 5.938445 4.913589 3.605111 3.605111 4.913589 12 O 5.704566 4.725650 3.474994 3.474994 4.725650 13 S 4.962719 3.964861 2.602192 2.602192 3.964861 14 C 3.816293 2.552538 1.490717 2.459537 3.756875 15 H 4.180234 2.856090 2.162157 3.255705 4.463260 16 H 4.231964 2.927274 2.161146 3.191644 4.418257 17 C 4.281033 3.756875 2.459537 1.490717 2.552538 18 H 4.827015 4.463260 3.255705 2.162157 2.856090 19 H 4.830467 4.418257 3.191644 2.161147 2.927274 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414444 2.486776 0.000000 9 H 2.164878 4.312357 4.995079 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 O 5.938445 6.943121 5.333532 5.333532 6.943121 12 O 5.704566 6.690707 5.160307 5.160307 6.690707 13 S 4.962719 5.986612 4.473521 4.473521 5.986612 14 C 4.281033 4.705203 2.803707 4.618285 5.370177 15 H 4.827015 4.940829 2.809703 5.361328 5.897781 16 H 4.830467 5.018640 2.936320 5.294648 5.902827 17 C 3.816293 5.370177 4.618285 2.803707 4.705203 18 H 4.180234 5.897781 5.361328 2.809704 4.940829 19 H 4.231964 5.902827 5.294648 2.936320 5.018640 11 12 13 14 15 11 O 0.000000 12 O 2.490954 0.000000 13 S 1.446651 1.446196 0.000000 14 C 2.641063 2.638762 1.779804 0.000000 15 H 3.374219 2.718070 2.428735 1.109707 0.000000 16 H 2.703949 3.458651 2.428855 1.109917 1.750221 17 C 2.641063 2.638762 1.779804 2.696210 3.533468 18 H 3.374220 2.718070 2.428735 3.533468 4.173988 19 H 2.703949 3.458651 2.428855 3.421933 4.391328 16 17 18 19 16 H 0.000000 17 C 3.421933 0.000000 18 H 4.391328 1.109707 0.000000 19 H 3.886089 1.109917 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259850 0.6771870 0.6013069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0292622028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413573627 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009466 0.000008710 -0.000198061 2 6 -0.000012572 -0.000019075 -0.000033158 3 6 -0.000027360 0.000011524 0.000121994 4 6 -0.000027359 -0.000011705 0.000121978 5 6 -0.000012573 0.000019121 -0.000033131 6 6 0.000009468 -0.000008425 -0.000198056 7 1 0.000011354 -0.000003231 -0.000027472 8 1 -0.000000950 -0.000001713 -0.000002903 9 1 -0.000000949 0.000001717 -0.000002896 10 1 0.000011356 0.000003273 -0.000027464 11 8 -0.000350106 0.000000111 -0.000200653 12 8 0.000380651 0.000000167 -0.000199116 13 16 0.000067238 -0.000000010 0.000037294 14 6 -0.000016969 0.000013663 0.000254197 15 1 -0.000004880 -0.000031332 0.000013526 16 1 -0.000006981 0.000000191 0.000053090 17 6 -0.000016967 -0.000014034 0.000254179 18 1 -0.000004884 0.000031311 0.000013564 19 1 -0.000006983 -0.000000261 0.000053090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380651 RMS 0.000103190 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044056115 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 20.03241 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152957 0.697750 -0.223498 2 6 0 -1.945406 1.409053 -0.171313 3 6 0 -0.741784 0.709708 -0.117072 4 6 0 -0.741658 -0.709670 -0.118093 5 6 0 -1.945156 -1.409149 -0.173341 6 6 0 -3.152833 -0.697986 -0.224502 7 1 0 -4.095747 1.242293 -0.262225 8 1 0 -1.950940 2.497457 -0.170389 9 1 0 -1.950497 -2.497555 -0.173983 10 1 0 -4.095526 -1.242640 -0.264012 11 8 0 2.690414 0.000911 -0.934422 12 8 0 2.251069 -0.000893 1.517497 13 16 0 1.746725 0.000038 0.162047 14 6 0 0.602893 1.348491 -0.040003 15 1 0 0.661865 2.079171 0.793176 16 1 0 0.819933 1.952812 -0.945355 17 6 0 0.603132 -1.348325 -0.041944 18 1 0 0.662234 -2.080193 0.790182 19 1 0 0.820279 -1.951303 -0.948165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437381 1.419378 0.000000 5 C 2.429058 2.818203 2.437381 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413551 1.402446 7 H 1.089440 2.158713 3.399086 3.883407 3.415126 8 H 2.164858 1.088419 2.158923 3.427938 3.906612 9 H 3.414430 3.906612 3.427938 2.158923 1.088419 10 H 2.157590 3.415126 3.883407 3.399086 2.158713 11 O 5.927561 4.904694 3.598672 3.598672 4.904694 12 O 5.720372 4.738188 3.483380 3.483380 4.738188 13 S 4.964104 3.965890 2.602732 2.602732 3.965890 14 C 3.816221 2.552398 1.490684 2.459663 3.756982 15 H 4.182681 2.859573 2.161992 3.252371 4.460840 16 H 4.228489 2.922656 2.161093 3.195581 4.420917 17 C 4.281073 3.756982 2.459663 1.490684 2.552398 18 H 4.827028 4.460840 3.252372 2.161992 2.859573 19 H 4.830034 4.420917 3.195581 2.161093 2.922656 6 7 8 9 10 6 C 0.000000 7 H 2.157590 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164858 4.312348 4.995013 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 O 5.927561 6.931440 5.325285 5.325285 6.931440 12 O 5.720372 6.707830 5.171807 5.171807 6.707830 13 S 4.964104 5.988128 4.474410 4.474409 5.988128 14 C 4.281073 4.705091 2.803424 4.618422 5.370223 15 H 4.827027 4.944604 2.816056 5.357821 5.897868 16 H 4.830035 5.013523 2.928301 5.298685 5.902278 17 C 3.816221 5.370223 4.618422 2.803424 4.705091 18 H 4.182681 5.897869 5.357822 2.816056 4.944604 19 H 4.228489 5.902278 5.298685 2.928302 5.013523 11 12 13 14 15 11 O 0.000000 12 O 2.490971 0.000000 13 S 1.446649 1.446240 0.000000 14 C 2.640777 2.638774 1.779748 0.000000 15 H 3.379167 2.716040 2.428587 1.109755 0.000000 16 H 2.703467 3.454092 2.428705 1.109942 1.750269 17 C 2.640777 2.638774 1.779748 2.696817 3.528258 18 H 3.379167 2.716040 2.428587 3.528258 4.159365 19 H 2.703467 3.454092 2.428705 3.429382 4.393414 16 17 18 19 16 H 0.000000 17 C 3.429382 0.000000 18 H 4.393414 1.109755 0.000000 19 H 3.904116 1.109942 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262988 0.6768887 0.6010172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119251342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463878105 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012522 0.000008612 -0.000174343 2 6 -0.000009776 -0.000018886 -0.000029277 3 6 -0.000024985 0.000011723 0.000107370 4 6 -0.000024994 -0.000011883 0.000107353 5 6 -0.000009779 0.000018919 -0.000029247 6 6 0.000012533 -0.000008353 -0.000174361 7 1 0.000011610 -0.000003226 -0.000024074 8 1 -0.000000731 -0.000001696 -0.000002558 9 1 -0.000000733 0.000001703 -0.000002557 10 1 0.000011604 0.000003259 -0.000024087 11 8 -0.000318805 0.000000093 -0.000166310 12 8 0.000329337 0.000000174 -0.000188497 13 16 0.000061365 -0.000000025 0.000033213 14 6 -0.000013590 0.000012247 0.000224759 15 1 -0.000004323 -0.000030028 0.000009259 16 1 -0.000006668 -0.000002057 0.000049654 17 6 -0.000013591 -0.000012565 0.000224737 18 1 -0.000004331 0.000030013 0.000009308 19 1 -0.000006665 0.000001974 0.000049658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329337 RMS 0.000091462 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049895460 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 20.27678 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152988 0.697764 -0.233270 2 6 0 -1.945814 1.409022 -0.172951 3 6 0 -0.742522 0.709680 -0.111031 4 6 0 -0.742397 -0.709651 -0.112053 5 6 0 -1.945564 -1.409117 -0.174979 6 6 0 -3.152865 -0.697986 -0.234274 7 1 0 -4.095485 1.242311 -0.278506 8 1 0 -1.951322 2.497428 -0.172112 9 1 0 -1.950879 -2.497524 -0.175706 10 1 0 -4.095265 -1.242635 -0.280295 11 8 0 2.679064 0.000917 -0.943862 12 8 0 2.265891 -0.000887 1.512619 13 16 0 1.747103 0.000038 0.162585 14 6 0 0.601598 1.348750 -0.027463 15 1 0 0.659399 2.071717 0.812557 16 1 0 0.818447 1.961738 -0.927040 17 6 0 0.601837 -1.348603 -0.029403 18 1 0 0.659767 -2.072768 0.809575 19 1 0 0.818795 -1.960257 -0.929862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413593 1.393135 0.000000 4 C 2.794005 2.437354 1.419331 0.000000 5 C 2.429036 2.818139 2.437354 1.393135 0.000000 6 C 1.395750 2.429036 2.794005 2.413593 1.402426 7 H 1.089440 2.158709 3.399133 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427895 3.906550 9 H 3.414417 3.906550 3.427895 2.158929 1.088421 10 H 2.157602 3.415106 3.883435 3.399133 2.158709 11 O 5.916365 4.895566 3.592103 3.592103 4.895565 12 O 5.735895 4.750521 3.491661 3.491661 4.750521 13 S 4.965321 3.966794 2.603208 2.603208 3.966794 14 C 3.816157 2.552274 1.490655 2.459775 3.757076 15 H 4.185189 2.863132 2.161839 3.248991 4.458393 16 H 4.225074 2.918096 2.161052 3.199494 4.423575 17 C 4.281108 3.757076 2.459775 1.490655 2.552274 18 H 4.827056 4.458393 3.248991 2.161839 2.863132 19 H 4.829636 4.423576 3.199494 2.161052 2.918096 6 7 8 9 10 6 C 0.000000 7 H 2.157602 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312339 4.994954 0.000000 10 H 1.089440 2.484947 4.312339 2.486780 0.000000 11 O 5.916365 6.919413 5.316827 5.316827 6.919413 12 O 5.735895 6.724640 5.183125 5.183125 6.724640 13 S 4.965321 5.989461 4.475190 4.475190 5.989461 14 C 4.281108 4.704991 2.803174 4.618543 5.370263 15 H 4.827056 4.948461 2.822529 5.354268 5.897974 16 H 4.829635 5.008483 2.920360 5.302706 5.901767 17 C 3.816157 5.370263 4.618543 2.803174 4.704991 18 H 4.185189 5.897974 5.354268 2.822529 4.948461 19 H 4.225074 5.901768 5.302707 2.920360 5.008483 11 12 13 14 15 11 O 0.000000 12 O 2.490986 0.000000 13 S 1.446644 1.446282 0.000000 14 C 2.640513 2.638796 1.779698 0.000000 15 H 3.384120 2.714147 2.428460 1.109800 0.000000 16 H 2.703147 3.449483 2.428571 1.109963 1.750312 17 C 2.640513 2.638796 1.779698 2.697353 3.522897 18 H 3.384120 2.714147 2.428460 3.522896 4.144486 19 H 2.703147 3.449483 2.428571 3.436718 4.395254 16 17 18 19 16 H 0.000000 17 C 3.436718 0.000000 18 H 4.395253 1.109800 0.000000 19 H 3.921997 1.109963 1.750312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265731 0.6766265 0.6007627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9966859906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507930771 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014975 0.000008527 -0.000150931 2 6 -0.000007364 -0.000018713 -0.000025419 3 6 -0.000022748 0.000011899 0.000092948 4 6 -0.000022746 -0.000012039 0.000092924 5 6 -0.000007365 0.000018749 -0.000025386 6 6 0.000014974 -0.000008310 -0.000150929 7 1 0.000011792 -0.000003218 -0.000020740 8 1 -0.000000543 -0.000001685 -0.000002222 9 1 -0.000000542 0.000001688 -0.000002218 10 1 0.000011794 0.000003250 -0.000020729 11 8 -0.000286681 0.000000066 -0.000132981 12 8 0.000279116 0.000000142 -0.000176955 13 16 0.000056217 -0.000000005 0.000029212 14 6 -0.000010300 0.000010991 0.000195459 15 1 -0.000003778 -0.000028668 0.000005060 16 1 -0.000006358 -0.000004241 0.000046181 17 6 -0.000010299 -0.000011276 0.000195447 18 1 -0.000003782 0.000028658 0.000005093 19 1 -0.000006361 0.000004182 0.000046186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286681 RMS 0.000079923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057327439 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 20.52114 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152889 0.697777 -0.243028 2 6 0 -1.946145 1.408996 -0.174588 3 6 0 -0.743239 0.709655 -0.104997 4 6 0 -0.743113 -0.709635 -0.106019 5 6 0 -1.945895 -1.409088 -0.176616 6 6 0 -3.152765 -0.697985 -0.244032 7 1 0 -4.095048 1.242329 -0.294765 8 1 0 -1.951630 2.497404 -0.173833 9 1 0 -1.951187 -2.497497 -0.177427 10 1 0 -4.094828 -1.242629 -0.296552 11 8 0 2.667543 0.000923 -0.953182 12 8 0 2.280598 -0.000883 1.507580 13 16 0 1.747421 0.000038 0.163119 14 6 0 0.600315 1.348973 -0.014905 15 1 0 0.656955 2.064138 0.831898 16 1 0 0.816984 1.970588 -0.908607 17 6 0 0.600554 -1.348843 -0.016846 18 1 0 0.657321 -2.065217 0.828926 19 1 0 0.817333 -1.969133 -0.911443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413630 1.393163 0.000000 4 C 2.794029 2.437331 1.419290 0.000000 5 C 2.429017 2.818085 2.437331 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413630 1.402408 7 H 1.089439 2.158705 3.399174 3.883460 3.415089 8 H 2.164826 1.088422 2.158934 3.427858 3.906498 9 H 3.414406 3.906498 3.427858 2.158934 1.088422 10 H 2.157612 3.415089 3.883460 3.399174 2.158705 11 O 5.904858 4.886204 3.585408 3.585408 4.886204 12 O 5.751133 4.762647 3.499837 3.499837 4.762646 13 S 4.966371 3.967574 2.603619 2.603619 3.967574 14 C 3.816102 2.552167 1.490630 2.459871 3.757158 15 H 4.187758 2.866767 2.161698 3.245565 4.455921 16 H 4.221721 2.913597 2.161026 3.203380 4.426231 17 C 4.281138 3.757158 2.459871 1.490630 2.552167 18 H 4.827103 4.455921 3.245566 2.161698 2.866767 19 H 4.829270 4.426231 3.203380 2.161026 2.913597 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312332 4.994903 0.000000 10 H 1.089439 2.484959 4.312332 2.486782 0.000000 11 O 5.904858 6.907043 5.308159 5.308160 6.907043 12 O 5.751133 6.741134 5.194260 5.194260 6.741134 13 S 4.966370 5.990609 4.475864 4.475864 5.990609 14 C 4.281138 4.704905 2.802958 4.618648 5.370297 15 H 4.827102 4.952401 2.829121 5.350669 5.898097 16 H 4.829270 5.003521 2.912498 5.306711 5.901294 17 C 3.816102 5.370297 4.618648 2.802958 4.704905 18 H 4.187758 5.898098 5.350669 2.829121 4.952401 19 H 4.221721 5.901294 5.306710 2.912499 5.003521 11 12 13 14 15 11 O 0.000000 12 O 2.490999 0.000000 13 S 1.446635 1.446324 0.000000 14 C 2.640272 2.638830 1.779655 0.000000 15 H 3.389076 2.712393 2.428352 1.109840 0.000000 16 H 2.702987 3.444825 2.428452 1.109980 1.750348 17 C 2.640272 2.638829 1.779655 2.697817 3.517384 18 H 3.389076 2.712393 2.428352 3.517385 4.129357 19 H 2.702987 3.444825 2.428452 3.443937 4.396844 16 17 18 19 16 H 0.000000 17 C 3.443937 0.000000 18 H 4.396844 1.109840 0.000000 19 H 3.939722 1.109980 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268085 0.6764006 0.6005434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835417729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545787390 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016822 0.000008465 -0.000127754 2 6 -0.000005329 -0.000018568 -0.000021566 3 6 -0.000020626 0.000012043 0.000078677 4 6 -0.000020625 -0.000012156 0.000078664 5 6 -0.000005335 0.000018597 -0.000021552 6 6 0.000016823 -0.000008277 -0.000127776 7 1 0.000011916 -0.000003212 -0.000017429 8 1 -0.000000382 -0.000001673 -0.000001883 9 1 -0.000000384 0.000001676 -0.000001881 10 1 0.000011913 0.000003239 -0.000017430 11 8 -0.000253752 0.000000055 -0.000100610 12 8 0.000229905 0.000000149 -0.000164560 13 16 0.000051829 -0.000000025 0.000025328 14 6 -0.000007083 0.000009892 0.000166302 15 1 -0.000003239 -0.000027248 0.000000899 16 1 -0.000006065 -0.000006393 0.000042664 17 6 -0.000007080 -0.000010132 0.000166286 18 1 -0.000003246 0.000027248 0.000000946 19 1 -0.000006064 0.000006322 0.000042674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253752 RMS 0.000068591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067120301 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 20.76550 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895799 0.724656 0.426855 2 6 0 -1.846452 1.414246 -0.077015 3 6 0 -0.697250 0.733311 -0.667064 4 6 0 -0.696949 -0.732248 -0.668007 5 6 0 -1.845704 -1.414316 -0.078334 6 6 0 -2.895374 -0.725740 0.426241 7 1 0 -3.763555 1.230439 0.849155 8 1 0 -1.828750 2.504132 -0.076898 9 1 0 -1.827390 -2.504191 -0.079149 10 1 0 -3.762797 -1.232378 0.848211 11 8 0 3.083685 0.000338 -0.202020 12 8 0 1.376389 -0.001856 1.724236 13 16 0 1.774950 0.000003 0.359414 14 6 0 0.429458 1.422862 -1.022459 15 1 0 0.544062 2.476597 -0.796121 16 1 0 1.142758 1.090793 -1.771242 17 6 0 0.429848 -1.420981 -1.024587 18 1 0 0.545186 -2.474784 -0.799137 19 1 0 1.142942 -1.087937 -1.773145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352978 0.000000 3 C 2.455678 1.460307 0.000000 4 C 2.855912 2.505607 1.465559 0.000000 5 C 2.435799 2.828563 2.505564 1.460332 0.000000 6 C 1.450396 2.435784 2.855853 2.455707 1.352975 7 H 1.089566 2.137021 3.456629 3.944362 3.396044 8 H 2.135157 1.090029 2.182749 3.479157 3.918485 9 H 3.438458 3.918484 3.479120 2.182758 1.090029 10 H 2.181561 3.396033 3.944308 3.456655 2.137014 11 O 6.055935 5.130401 3.879302 3.879049 5.129856 12 O 4.523562 3.954308 3.249425 3.248851 3.952998 13 S 4.727110 3.912174 2.775458 2.775261 3.911657 14 C 3.693960 2.464489 1.367939 2.457423 3.757302 15 H 4.049397 2.712980 2.143959 3.442849 4.622273 16 H 4.612552 3.451146 2.175462 2.815161 4.251167 17 C 4.215492 3.757386 2.457467 1.367909 2.464463 18 H 4.855909 4.622332 3.442813 2.143951 2.713025 19 H 4.943371 4.251382 2.815433 2.175556 3.451219 6 7 8 9 10 6 C 0.000000 7 H 2.181565 0.000000 8 H 3.438445 2.494662 0.000000 9 H 2.135159 4.307894 5.008324 0.000000 10 H 1.089570 2.462817 4.307885 2.494655 0.000000 11 O 6.055662 7.035823 5.515129 5.514201 7.035402 12 O 4.522915 5.357550 4.449379 4.447255 5.356569 13 S 4.726849 5.694634 4.409952 4.409102 5.694236 14 C 4.215416 4.595794 2.676328 4.626548 5.303273 15 H 4.855806 4.776547 2.479571 5.562921 5.916871 16 H 4.943201 5.563981 3.701106 4.960733 6.026867 17 C 3.693964 5.303354 4.626649 2.676251 4.595782 18 H 4.049465 5.916992 5.562985 2.479589 4.776614 19 H 4.612644 6.027025 4.960963 3.701117 5.564049 11 12 13 14 15 11 O 0.000000 12 O 2.573970 0.000000 13 S 1.424077 1.421827 0.000000 14 C 3.121156 3.235866 2.396758 0.000000 15 H 3.596457 3.631487 2.997310 1.083846 0.000000 16 H 2.723738 3.669718 2.475719 1.086160 1.797151 17 C 3.120835 3.235101 2.396655 2.843844 3.905939 18 H 3.595380 3.629557 2.996520 3.905754 4.951383 19 H 2.723832 3.669569 2.476056 2.716008 3.744214 16 17 18 19 16 H 0.000000 17 C 2.715648 0.000000 18 H 3.743718 1.083805 0.000000 19 H 2.178731 1.086167 1.797039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898528 0.6994780 0.6533733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4341812962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= 0.014275 0.000029 -0.026950 Rot= 0.999997 0.000021 -0.002409 0.000002 Ang= 0.28 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) = 0.377586470893E-02 A.U. after 21 cycles NFock= 20 Conv=0.25D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.30D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080991 -0.000069577 0.000125781 2 6 0.000055806 0.000129292 0.000049022 3 6 -0.000291013 0.000029517 -0.000116001 4 6 -0.000333444 -0.000020146 -0.000089899 5 6 0.000063751 -0.000127811 0.000035010 6 6 -0.000084897 0.000068638 0.000127219 7 1 -0.000000057 -0.000009760 0.000014230 8 1 -0.000013664 0.000009876 0.000025619 9 1 -0.000014672 -0.000010325 0.000025929 10 1 0.000000985 0.000009870 0.000014487 11 8 0.000469636 0.000005646 -0.000401220 12 8 -0.000249059 0.000006781 0.001015974 13 16 0.003924187 -0.000016127 0.004247686 14 6 -0.001378590 0.001558945 -0.002350480 15 1 -0.000272133 0.000161123 -0.000393334 16 1 -0.000087257 0.000124174 0.000200480 17 6 -0.001313355 -0.001548689 -0.002322441 18 1 -0.000292699 -0.000192477 -0.000408811 19 1 -0.000102534 -0.000108951 0.000200748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247686 RMS 0.000984812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008148 at pt 12 Maximum DWI gradient std dev = 0.122992140 at pt 7 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895655 0.725399 0.427325 2 6 0 -1.847453 1.414752 -0.076024 3 6 0 -0.696048 0.735377 -0.668629 4 6 0 -0.695768 -0.734313 -0.669530 5 6 0 -1.846731 -1.414832 -0.077386 6 6 0 -2.895245 -0.726490 0.426703 7 1 0 -3.763779 1.230104 0.850188 8 1 0 -1.829600 2.504730 -0.075475 9 1 0 -1.828287 -2.504801 -0.077786 10 1 0 -3.763030 -1.232046 0.849247 11 8 0 3.085824 0.000368 -0.203654 12 8 0 1.375474 -0.001818 1.728773 13 16 0 1.783495 -0.000044 0.368682 14 6 0 0.418002 1.431101 -1.035540 15 1 0 0.527292 2.487459 -0.819582 16 1 0 1.147872 1.090363 -1.763504 17 6 0 0.418449 -1.429178 -1.037587 18 1 0 0.528142 -2.485793 -0.823057 19 1 0 1.147976 -1.087235 -1.765337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351776 0.000000 3 C 2.457537 1.462349 0.000000 4 C 2.858908 2.509404 1.469691 0.000000 5 C 2.436301 2.829585 2.509390 1.462346 0.000000 6 C 1.451889 2.436293 2.858894 2.457537 1.351777 7 H 1.089577 2.136415 3.458689 3.947299 3.395755 8 H 2.134315 1.090124 2.183433 3.482797 3.919599 9 H 3.439273 3.919600 3.482788 2.183434 1.090125 10 H 2.182189 3.395748 3.947288 3.458687 2.136412 11 O 6.058209 5.133614 3.880593 3.880366 5.133112 12 O 4.523843 3.956162 3.253029 3.252453 3.954924 13 S 4.735414 3.922141 2.786573 2.786356 3.921625 14 C 3.690300 2.460329 1.363731 2.462411 3.761171 15 H 4.046752 2.709795 2.142227 3.449378 4.627604 16 H 4.613355 3.453228 2.173662 2.815178 4.252839 17 C 4.215620 3.761230 2.462424 1.363738 2.460332 18 H 4.857736 4.627717 3.449409 2.142244 2.709798 19 H 4.944124 4.252800 2.815157 2.173646 3.453226 6 7 8 9 10 6 C 0.000000 7 H 2.182189 0.000000 8 H 3.439267 2.494508 0.000000 9 H 2.134314 4.307758 5.009531 0.000000 10 H 1.089578 2.462151 4.307755 2.494499 0.000000 11 O 6.057958 7.038458 5.518121 5.517264 7.038057 12 O 4.523226 5.357375 4.450909 4.448895 5.356421 13 S 4.735155 5.702399 4.418781 4.417930 5.701991 14 C 4.215561 4.591694 2.669479 4.631892 5.303376 15 H 4.857618 4.773087 2.471626 5.569710 5.918325 16 H 4.944163 5.565539 3.703406 4.962294 6.028018 17 C 3.690323 5.303443 4.631956 2.669457 4.591706 18 H 4.046804 5.918465 5.569842 2.471548 4.773116 19 H 4.613330 6.027965 4.962238 3.703439 5.565518 11 12 13 14 15 11 O 0.000000 12 O 2.580616 0.000000 13 S 1.422544 1.419976 0.000000 14 C 3.139476 3.257520 2.425817 0.000000 15 H 3.620922 3.661970 3.029469 1.083731 0.000000 16 H 2.716042 3.666151 2.477746 1.085700 1.796659 17 C 3.139098 3.256686 2.425566 2.860280 3.924209 18 H 3.620275 3.660593 3.029043 3.924199 4.973253 19 H 2.716062 3.665882 2.477884 2.721670 3.749418 16 17 18 19 16 H 0.000000 17 C 2.721599 0.000000 18 H 3.749319 1.083739 0.000000 19 H 2.177599 1.085705 1.796677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744788 0.6974120 0.6518752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1231387388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000271 0.000001 -0.000288 Rot= 1.000000 -0.000003 -0.000019 0.000000 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) = 0.319187430000E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.31D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025331 0.000087853 0.000163866 2 6 -0.000148916 0.000159041 0.000197569 3 6 0.000061585 0.000366117 -0.000338173 4 6 0.000061833 -0.000366111 -0.000338465 5 6 -0.000151244 -0.000159810 0.000194206 6 6 -0.000026864 -0.000088687 0.000161832 7 1 -0.000002756 -0.000010627 0.000024768 8 1 -0.000021242 0.000013860 0.000035326 9 1 -0.000021523 -0.000013946 0.000034622 10 1 -0.000003014 0.000010613 0.000024449 11 8 0.000719401 0.000003629 -0.000591568 12 8 -0.000324006 0.000003498 0.001641155 13 16 0.006220922 -0.000013586 0.006787751 14 6 -0.002758151 0.002270025 -0.003656296 15 1 -0.000404723 0.000213676 -0.000583862 16 1 -0.000007143 0.000077569 0.000242038 17 6 -0.002757947 -0.002265864 -0.003658022 18 1 -0.000404163 -0.000209020 -0.000583946 19 1 -0.000006718 -0.000078229 0.000242749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787751 RMS 0.001582085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003100 at pt 14 Maximum DWI gradient std dev = 0.031353879 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.48851 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895560 0.726030 0.427864 2 6 0 -1.848387 1.415201 -0.075133 3 6 0 -0.695079 0.737208 -0.670130 4 6 0 -0.694800 -0.736141 -0.671034 5 6 0 -1.847671 -1.415283 -0.076505 6 6 0 -2.895154 -0.727124 0.427235 7 1 0 -3.763926 1.229787 0.851374 8 1 0 -1.830418 2.505257 -0.074025 9 1 0 -1.829113 -2.505330 -0.076358 10 1 0 -3.763185 -1.231731 0.850419 11 8 0 3.087866 0.000375 -0.205262 12 8 0 1.374653 -0.001813 1.733454 13 16 0 1.792076 -0.000058 0.378085 14 6 0 0.406830 1.439011 -1.048753 15 1 0 0.509908 2.498089 -0.844114 16 1 0 1.151952 1.090586 -1.756799 17 6 0 0.407279 -1.437068 -1.050807 18 1 0 0.510777 -2.496377 -0.847576 19 1 0 1.152062 -1.087462 -1.758633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350753 0.000000 3 C 2.459234 1.464177 0.000000 4 C 2.861620 2.512795 1.473350 0.000000 5 C 2.436736 2.830485 2.512783 1.464176 0.000000 6 C 1.453155 2.436730 2.861609 2.459234 1.350754 7 H 1.089582 2.135903 3.460553 3.949953 3.395495 8 H 2.133557 1.090204 2.184108 3.486073 3.920579 9 H 3.439948 3.920579 3.486065 2.184110 1.090205 10 H 2.182694 3.395489 3.949945 3.460551 2.135901 11 O 6.060430 5.136658 3.881971 3.881747 5.136165 12 O 4.524272 3.958143 3.256863 3.256291 3.956920 13 S 4.743798 3.932091 2.797903 2.797682 3.931574 14 C 3.687075 2.456524 1.360179 2.467296 3.764975 15 H 4.044173 2.706572 2.140786 3.455651 4.632697 16 H 4.613893 3.454766 2.171923 2.815370 4.254469 17 C 4.215947 3.765025 2.467304 1.360186 2.456530 18 H 4.859402 4.632792 3.455669 2.140797 2.706583 19 H 4.944975 4.254433 2.815350 2.171911 3.454768 6 7 8 9 10 6 C 0.000000 7 H 2.182695 0.000000 8 H 3.439943 2.494321 0.000000 9 H 2.133557 4.307585 5.010588 0.000000 10 H 1.089583 2.461518 4.307582 2.494315 0.000000 11 O 6.060184 7.040950 5.520975 5.520132 7.040557 12 O 4.523663 5.357228 4.452510 4.450521 5.356288 13 S 4.743539 5.710138 4.427580 4.426728 5.709732 14 C 4.215896 4.587969 2.663128 4.637113 5.303654 15 H 4.859297 4.769583 2.463780 5.576260 5.919656 16 H 4.945011 5.566668 3.705071 4.963995 6.029039 17 C 3.687098 5.303712 4.637167 2.663115 4.587984 18 H 4.044226 5.919781 5.576370 2.463725 4.769619 19 H 4.613873 6.028990 4.963942 3.705105 5.566653 11 12 13 14 15 11 O 0.000000 12 O 2.587223 0.000000 13 S 1.421044 1.418192 0.000000 14 C 3.157389 3.279226 2.454729 0.000000 15 H 3.645898 3.693392 3.062428 1.083581 0.000000 16 H 2.709906 3.663986 2.481329 1.085327 1.796184 17 C 3.157014 3.278396 2.454465 2.876080 3.941918 18 H 3.645233 3.691997 3.061957 3.941897 4.994467 19 H 2.709924 3.663721 2.481458 2.728070 3.755647 16 17 18 19 16 H 0.000000 17 C 2.728003 0.000000 18 H 3.755542 1.083582 0.000000 19 H 2.178049 1.085331 1.796194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592622 0.6952968 0.6503976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8108884383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000299 0.000000 -0.000325 Rot= 1.000000 0.000000 -0.000025 0.000000 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) = 0.239361735458E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.36D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.32D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030785 0.000103025 0.000217313 2 6 -0.000210839 0.000147396 0.000220840 3 6 0.000077149 0.000411026 -0.000426948 4 6 0.000077130 -0.000409902 -0.000427274 5 6 -0.000212129 -0.000147977 0.000217805 6 6 -0.000031928 -0.000103827 0.000215079 7 1 -0.000000994 -0.000010551 0.000036498 8 1 -0.000023312 0.000012945 0.000042906 9 1 -0.000023502 -0.000013019 0.000042358 10 1 -0.000001202 0.000010476 0.000036127 11 8 0.000883556 0.000002715 -0.000686332 12 8 -0.000327644 0.000001647 0.002122708 13 16 0.007656945 -0.000011475 0.008416621 14 6 -0.003395058 0.002596984 -0.004492777 15 1 -0.000513186 0.000252923 -0.000738228 16 1 -0.000008550 0.000089121 0.000218213 17 6 -0.003394234 -0.002590298 -0.004494781 18 1 -0.000512905 -0.000252090 -0.000738116 19 1 -0.000008511 -0.000089120 0.000217988 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416621 RMS 0.001942802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002245 at pt 67 Maximum DWI gradient std dev = 0.016458432 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.73283 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895545 0.726519 0.428498 2 6 0 -1.849261 1.415538 -0.074383 3 6 0 -0.694452 0.738716 -0.671583 4 6 0 -0.694172 -0.737645 -0.672489 5 6 0 -1.848548 -1.415622 -0.075763 6 6 0 -2.895141 -0.727615 0.427862 7 1 0 -3.763965 1.229516 0.852790 8 1 0 -1.831169 2.505655 -0.072555 9 1 0 -1.829870 -2.505730 -0.074906 10 1 0 -3.763231 -1.231463 0.851822 11 8 0 3.089903 0.000380 -0.206760 12 8 0 1.374018 -0.001810 1.738387 13 16 0 1.800722 -0.000070 0.387638 14 6 0 0.395981 1.446413 -1.062173 15 1 0 0.491722 2.508367 -0.869964 16 1 0 1.154598 1.091569 -1.751850 17 6 0 0.396432 -1.444452 -1.064233 18 1 0 0.492599 -2.506620 -0.873424 19 1 0 1.154708 -1.088443 -1.753691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349942 0.000000 3 C 2.460719 1.465716 0.000000 4 C 2.863912 2.515583 1.476361 0.000000 5 C 2.437057 2.831160 2.515574 1.465714 0.000000 6 C 1.454135 2.437051 2.863903 2.460719 1.349943 7 H 1.089579 2.135496 3.462154 3.952193 3.395259 8 H 2.132902 1.090268 2.184727 3.488793 3.921316 9 H 3.440424 3.921316 3.488786 2.184729 1.090269 10 H 2.183066 3.395254 3.952186 3.462153 2.135495 11 O 6.062707 5.139606 3.883625 3.883402 5.139117 12 O 4.524980 3.960371 3.261120 3.260550 3.959158 13 S 4.752317 3.942054 2.809563 2.809338 3.941535 14 C 3.684357 2.453120 1.357365 2.471922 3.768576 15 H 4.041603 2.703225 2.139632 3.461493 4.637381 16 H 4.614199 3.455723 2.170361 2.815847 4.256073 17 C 4.216453 3.768619 2.471927 1.357371 2.453129 18 H 4.860834 4.637467 3.461507 2.139643 2.703241 19 H 4.945764 4.256034 2.815823 2.170349 3.455725 6 7 8 9 10 6 C 0.000000 7 H 2.183067 0.000000 8 H 3.440419 2.494092 0.000000 9 H 2.132902 4.307367 5.011386 0.000000 10 H 1.089580 2.460979 4.307364 2.494087 0.000000 11 O 6.062465 7.043361 5.523710 5.522875 7.042974 12 O 4.524377 5.357174 4.454224 4.452252 5.356246 13 S 4.752059 5.717866 4.436334 4.435480 5.717462 14 C 4.216407 4.584679 2.657355 4.642041 5.304097 15 H 4.860738 4.765943 2.455950 5.582390 5.920768 16 H 4.945802 5.567355 3.706005 4.965858 6.029977 17 C 3.684380 5.304148 4.642087 2.657348 4.584695 18 H 4.041656 5.920884 5.582489 2.455910 4.765983 19 H 4.614179 6.029927 4.965805 3.706039 5.567340 11 12 13 14 15 11 O 0.000000 12 O 2.593813 0.000000 13 S 1.419612 1.416546 0.000000 14 C 3.174895 3.301067 2.483457 0.000000 15 H 3.671565 3.725981 3.096336 1.083446 0.000000 16 H 2.706179 3.664065 2.487279 1.084927 1.795674 17 C 3.174522 3.300238 2.483184 2.890866 3.958737 18 H 3.670896 3.724584 3.095845 3.958716 5.014988 19 H 2.706199 3.663806 2.487404 2.734842 3.762654 16 17 18 19 16 H 0.000000 17 C 2.734782 0.000000 18 H 3.762557 1.083447 0.000000 19 H 2.180013 1.084931 1.795684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442536 0.6930956 0.6489376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4957877842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 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) = 0.147661406470E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.05D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042408 0.000096245 0.000264427 2 6 -0.000244019 0.000114237 0.000211877 3 6 0.000046964 0.000397826 -0.000485539 4 6 0.000047165 -0.000396471 -0.000485943 5 6 -0.000244752 -0.000114655 0.000209339 6 6 -0.000043296 -0.000097091 0.000262195 7 1 0.000001529 -0.000009326 0.000046653 8 1 -0.000022960 0.000010071 0.000046124 9 1 -0.000023076 -0.000010136 0.000045659 10 1 0.000001350 0.000009221 0.000046259 11 8 0.000963049 0.000001982 -0.000683472 12 8 -0.000250720 0.000000319 0.002437680 13 16 0.008394590 -0.000009992 0.009306194 14 6 -0.003694581 0.002621413 -0.004944694 15 1 -0.000576312 0.000255372 -0.000831569 16 1 -0.000021154 0.000095984 0.000166883 17 6 -0.003694191 -0.002614647 -0.004947218 18 1 -0.000576089 -0.000254373 -0.000831425 19 1 -0.000021087 -0.000095980 0.000166570 ------------------------------------------------------------------- Cartesian Forces: Max 0.009306194 RMS 0.002126908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001584 at pt 45 Maximum DWI gradient std dev = 0.011144480 at pt 24 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.97715 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895591 0.726901 0.429231 2 6 0 -1.850100 1.415767 -0.073750 3 6 0 -0.694125 0.739957 -0.673054 4 6 0 -0.693845 -0.738882 -0.673961 5 6 0 -1.849388 -1.415852 -0.075136 6 6 0 -2.895190 -0.727999 0.428589 7 1 0 -3.763905 1.229292 0.854433 8 1 0 -1.831861 2.505932 -0.071095 9 1 0 -1.830565 -2.506010 -0.073460 10 1 0 -3.763177 -1.231243 0.853453 11 8 0 3.091933 0.000383 -0.208102 12 8 0 1.373633 -0.001811 1.743572 13 16 0 1.809405 -0.000079 0.397321 14 6 0 0.385384 1.453235 -1.075798 15 1 0 0.473023 2.518066 -0.896818 16 1 0 1.155986 1.092999 -1.748567 17 6 0 0.385835 -1.451256 -1.077866 18 1 0 0.473908 -2.516284 -0.900276 19 1 0 1.156096 -1.089871 -1.750416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349289 0.000000 3 C 2.462043 1.467025 0.000000 4 C 2.865875 2.517875 1.478840 0.000000 5 C 2.437276 2.831620 2.517866 1.467024 0.000000 6 C 1.454899 2.437271 2.865868 2.462043 1.349290 7 H 1.089570 2.135170 3.463555 3.954108 3.395035 8 H 2.132323 1.090321 2.185284 3.491038 3.921825 9 H 3.440740 3.921825 3.491032 2.185285 1.090321 10 H 2.183345 3.395030 3.954103 3.463554 2.135169 11 O 6.065021 5.142476 3.885536 3.885313 5.141990 12 O 4.526013 3.962908 3.265873 3.265303 3.961702 13 S 4.760936 3.952026 2.821529 2.821301 3.951506 14 C 3.682047 2.450080 1.355104 2.476204 3.771894 15 H 4.039090 2.699890 2.138686 3.466837 4.641602 16 H 4.614338 3.456262 2.168935 2.816459 4.257579 17 C 4.217045 3.771932 2.476207 1.355110 2.450090 18 H 4.862033 4.641679 3.466849 2.138696 2.699909 19 H 4.946483 4.257540 2.816434 2.168924 3.456264 6 7 8 9 10 6 C 0.000000 7 H 2.183345 0.000000 8 H 3.440735 2.493834 0.000000 9 H 2.132324 4.307119 5.011942 0.000000 10 H 1.089571 2.460536 4.307116 2.493830 0.000000 11 O 6.064780 7.045688 5.526328 5.525497 7.045306 12 O 4.525415 5.357283 4.456117 4.454155 5.356364 13 S 4.760679 5.725565 4.445034 4.444177 5.725163 14 C 4.217004 4.581762 2.652126 4.646582 5.304619 15 H 4.861944 4.762287 2.448358 5.588003 5.921668 16 H 4.946521 5.567721 3.706417 4.967729 6.030819 17 C 3.682069 5.304664 4.646622 2.652125 4.581779 18 H 4.039142 5.921774 5.588092 2.448331 4.762329 19 H 4.614319 6.030769 4.967676 3.706450 5.567707 11 12 13 14 15 11 O 0.000000 12 O 2.600306 0.000000 13 S 1.418244 1.415023 0.000000 14 C 3.192035 3.323047 2.511980 0.000000 15 H 3.697533 3.759326 3.130778 1.083319 0.000000 16 H 2.704577 3.666199 2.495318 1.084535 1.795197 17 C 3.191663 3.322220 2.511701 2.904491 3.974405 18 H 3.696861 3.757927 3.130272 3.974384 5.034352 19 H 2.704599 3.665945 2.495443 2.741623 3.769938 16 17 18 19 16 H 0.000000 17 C 2.741570 0.000000 18 H 3.769848 1.083319 0.000000 19 H 2.182871 1.084539 1.795209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294909 0.6908117 0.6475015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1797579731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 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) = 0.507873671324E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.36D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055361 0.000078617 0.000306203 2 6 -0.000257474 0.000075065 0.000186359 3 6 -0.000017949 0.000351222 -0.000531503 4 6 -0.000017634 -0.000349715 -0.000531826 5 6 -0.000257835 -0.000075359 0.000184225 6 6 -0.000056060 -0.000079514 0.000304089 7 1 0.000004317 -0.000007652 0.000055062 8 1 -0.000021427 0.000006588 0.000046242 9 1 -0.000021489 -0.000006639 0.000045845 10 1 0.000004157 0.000007526 0.000054675 11 8 0.000985776 0.000001352 -0.000611568 12 8 -0.000116380 -0.000000651 0.002629714 13 16 0.008639508 -0.000008756 0.009670120 14 6 -0.003762249 0.002454716 -0.005134757 15 1 -0.000601538 0.000235197 -0.000875588 16 1 -0.000042474 0.000097173 0.000107886 17 6 -0.003762086 -0.002447856 -0.005137302 18 1 -0.000601381 -0.000234181 -0.000875462 19 1 -0.000042421 -0.000097135 0.000107585 ------------------------------------------------------------------- Cartesian Forces: Max 0.009670120 RMS 0.002189141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001117 at pt 45 Maximum DWI gradient std dev = 0.008606937 at pt 71 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.22148 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895687 0.727197 0.430075 2 6 0 -1.850921 1.415899 -0.073218 3 6 0 -0.694096 0.740974 -0.674608 4 6 0 -0.693815 -0.739895 -0.675516 5 6 0 -1.850210 -1.415985 -0.074610 6 6 0 -2.895287 -0.728297 0.429428 7 1 0 -3.763749 1.229115 0.856313 8 1 0 -1.832502 2.506102 -0.069663 9 1 0 -1.831207 -2.506181 -0.072040 10 1 0 -3.763025 -1.231070 0.855320 11 8 0 3.093958 0.000385 -0.209242 12 8 0 1.373565 -0.001813 1.749018 13 16 0 1.818105 -0.000087 0.407124 14 6 0 0.374991 1.459412 -1.089640 15 1 0 0.454090 2.527006 -0.924403 16 1 0 1.156216 1.094606 -1.746905 17 6 0 0.375443 -1.457415 -1.091714 18 1 0 0.454979 -2.525190 -0.927861 19 1 0 1.156326 -1.091475 -1.748761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348759 0.000000 3 C 2.463233 1.468141 0.000000 4 C 2.867566 2.519743 1.480869 0.000000 5 C 2.437408 2.831885 2.519736 1.468140 0.000000 6 C 1.455495 2.437403 2.867559 2.463233 1.348761 7 H 1.089556 2.134907 3.464790 3.955755 3.394821 8 H 2.131808 1.090364 2.185772 3.492872 3.922130 9 H 3.440926 3.922130 3.492867 2.185774 1.090364 10 H 2.183556 3.394816 3.955750 3.464789 2.134906 11 O 6.067357 5.145289 3.887723 3.887499 5.144805 12 O 4.527425 3.965824 3.271226 3.270656 3.964621 13 S 4.769623 3.962006 2.833808 2.833578 3.961485 14 C 3.680083 2.447385 1.353275 2.480080 3.774879 15 H 4.036698 2.696692 2.137906 3.471638 4.645334 16 H 4.614342 3.456491 2.167610 2.817069 4.258900 17 C 4.217661 3.774912 2.480081 1.353280 2.447396 18 H 4.863021 4.645403 3.471647 2.137916 2.696714 19 H 4.947091 4.258862 2.817044 2.167599 3.456493 6 7 8 9 10 6 C 0.000000 7 H 2.183557 0.000000 8 H 3.440922 2.493560 0.000000 9 H 2.131808 4.306855 5.012283 0.000000 10 H 1.089557 2.460186 4.306851 2.493557 0.000000 11 O 6.067119 7.047931 5.528842 5.528014 7.047552 12 O 4.526831 5.357621 4.458262 4.456307 5.356709 13 S 4.769366 5.733219 4.453677 4.452816 5.732818 14 C 4.217625 4.579186 2.647440 4.650671 5.305162 15 H 4.862940 4.758743 2.441212 5.593038 5.922382 16 H 4.947128 5.567845 3.706466 4.969459 6.031524 17 C 3.680104 5.305202 4.650706 2.647442 4.579202 18 H 4.036748 5.922478 5.593117 2.441195 4.758785 19 H 4.614323 6.031475 4.969408 3.706499 5.567831 11 12 13 14 15 11 O 0.000000 12 O 2.606634 0.000000 13 S 1.416936 1.413612 0.000000 14 C 3.208837 3.345192 2.540279 0.000000 15 H 3.723462 3.793091 3.165392 1.083198 0.000000 16 H 2.704915 3.670266 2.505253 1.084155 1.794788 17 C 3.208467 3.344366 2.539998 2.916828 3.988708 18 H 3.722788 3.791690 3.164876 3.988687 5.052197 19 H 2.704939 3.670016 2.505378 2.748081 3.777050 16 17 18 19 16 H 0.000000 17 C 2.748034 0.000000 18 H 3.776968 1.083198 0.000000 19 H 2.186081 1.084159 1.794799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149913 0.6884443 0.6460923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8638807746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.466900302229E-03 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.36D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.24D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064870 0.000059574 0.000342595 2 6 -0.000261107 0.000038910 0.000155164 3 6 -0.000099869 0.000294756 -0.000577801 4 6 -0.000099487 -0.000293118 -0.000578021 5 6 -0.000261212 -0.000039104 0.000153374 6 6 -0.000065423 -0.000060517 0.000340648 7 1 0.000007085 -0.000005914 0.000061899 8 1 -0.000019428 0.000003327 0.000044265 9 1 -0.000019451 -0.000003371 0.000043922 10 1 0.000006949 0.000005773 0.000061528 11 8 0.000971652 0.000000790 -0.000492860 12 8 0.000056825 -0.000001364 0.002729910 13 16 0.008537680 -0.000007654 0.009660645 14 6 -0.003683315 0.002173900 -0.005140624 15 1 -0.000596282 0.000201178 -0.000879971 16 1 -0.000065154 0.000090441 0.000049177 17 6 -0.003683305 -0.002167082 -0.005142910 18 1 -0.000596184 -0.000200177 -0.000879851 19 1 -0.000065106 -0.000090348 0.000048911 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660645 RMS 0.002168243 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= -0.0001913505 Current lowest Hessian eigenvalue = 0.0000550321 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000783 at pt 45 Maximum DWI gradient std dev = 0.007318987 at pt 71 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.46581 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895818 0.727428 0.431042 2 6 0 -1.851742 1.415951 -0.072774 3 6 0 -0.694377 0.741802 -0.676314 4 6 0 -0.694094 -0.740718 -0.677223 5 6 0 -1.851030 -1.416037 -0.074170 6 6 0 -2.895419 -0.728531 0.430390 7 1 0 -3.763494 1.228981 0.858448 8 1 0 -1.833100 2.506181 -0.068274 9 1 0 -1.831805 -2.506261 -0.070661 10 1 0 -3.762774 -1.230940 0.857443 11 8 0 3.095980 0.000387 -0.210134 12 8 0 1.373881 -0.001816 1.754743 13 16 0 1.826795 -0.000095 0.417036 14 6 0 0.364774 1.464891 -1.103707 15 1 0 0.435196 2.535041 -0.952453 16 1 0 1.155367 1.096138 -1.746819 17 6 0 0.365225 -1.462875 -1.105786 18 1 0 0.436088 -2.533190 -0.955910 19 1 0 1.155477 -1.093002 -1.748681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348329 0.000000 3 C 2.464303 1.469092 0.000000 4 C 2.869023 2.521255 1.482521 0.000000 5 C 2.437470 2.831988 2.521249 1.469091 0.000000 6 C 1.455958 2.437465 2.869018 2.464303 1.348330 7 H 1.089538 2.134696 3.465879 3.957173 3.394615 8 H 2.131349 1.090399 2.186192 3.494354 3.922263 9 H 3.441013 3.922263 3.494349 2.186194 1.090399 10 H 2.183720 3.394611 3.957169 3.465878 2.134696 11 O 6.069707 5.148072 3.890222 3.889997 5.147588 12 O 4.529273 3.969197 3.277300 3.276729 3.967997 13 S 4.778343 3.971994 2.846425 2.846192 3.971471 14 C 3.678419 2.445027 1.351785 2.483506 3.777496 15 H 4.034499 2.693749 2.137263 3.475867 4.648573 16 H 4.614231 3.456502 2.166353 2.817549 4.259953 17 C 4.218255 3.777525 2.483507 1.351789 2.445039 18 H 4.863832 4.648635 3.475874 2.137272 2.693772 19 H 4.947540 4.259915 2.817523 2.166342 3.456505 6 7 8 9 10 6 C 0.000000 7 H 2.183721 0.000000 8 H 3.441009 2.493286 0.000000 9 H 2.131350 4.306587 5.012442 0.000000 10 H 1.089538 2.459921 4.306584 2.493283 0.000000 11 O 6.069470 7.050085 5.531271 5.530444 7.049709 12 O 4.528681 5.358248 4.460736 4.458785 5.357342 13 S 4.778087 5.740802 4.462262 4.461398 5.740403 14 C 4.218224 4.576931 2.643304 4.654266 5.305682 15 H 4.863759 4.755434 2.434702 5.597462 5.922946 16 H 4.947577 5.567787 3.706301 4.970913 6.032046 17 C 3.678438 5.305716 4.654296 2.643309 4.576946 18 H 4.034547 5.923032 5.597533 2.434693 4.755475 19 H 4.614212 6.031998 4.970863 3.706333 5.567773 11 12 13 14 15 11 O 0.000000 12 O 2.612733 0.000000 13 S 1.415688 1.412301 0.000000 14 C 3.225327 3.367530 2.568336 0.000000 15 H 3.749038 3.826968 3.199838 1.083078 0.000000 16 H 2.707037 3.676164 2.516905 1.083794 1.794466 17 C 3.224957 3.366705 2.568054 2.927767 4.001468 18 H 3.748362 3.825565 3.199315 4.001448 5.068233 19 H 2.707061 3.675917 2.517031 2.753910 3.783581 16 17 18 19 16 H 0.000000 17 C 2.753869 0.000000 18 H 3.783506 1.083078 0.000000 19 H 2.189140 1.083798 1.794477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007596 0.6859919 0.6447117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5488042157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141699334466E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.01D-08 Max=6.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.13D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068870 0.000042826 0.000374169 2 6 -0.000260262 0.000010697 0.000122890 3 6 -0.000190231 0.000239590 -0.000629624 4 6 -0.000189820 -0.000237849 -0.000629748 5 6 -0.000260175 -0.000010800 0.000121376 6 6 -0.000069299 -0.000043804 0.000372403 7 1 0.000009797 -0.000004358 0.000067546 8 1 -0.000017365 0.000000734 0.000040995 9 1 -0.000017358 -0.000000771 0.000040698 10 1 0.000009683 0.000004208 0.000067199 11 8 0.000935284 0.000000284 -0.000345371 12 8 0.000253022 -0.000001893 0.002762832 13 16 0.008196480 -0.000006637 0.009389409 14 6 -0.003511578 0.001834094 -0.005017435 15 1 -0.000568015 0.000160651 -0.000854126 16 1 -0.000085857 0.000076564 -0.000004847 17 6 -0.003511660 -0.001827428 -0.005019299 18 1 -0.000567964 -0.000159687 -0.000854005 19 1 -0.000085813 -0.000076419 -0.000005061 ------------------------------------------------------------------- Cartesian Forces: Max 0.009389409 RMS 0.002091758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000542 at pt 45 Maximum DWI gradient std dev = 0.006538594 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.71013 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895969 0.727607 0.432148 2 6 0 -1.852579 1.415941 -0.072413 3 6 0 -0.694993 0.742473 -0.678246 4 6 0 -0.694709 -0.741384 -0.679155 5 6 0 -1.851867 -1.416027 -0.073813 6 6 0 -2.895571 -0.728713 0.431490 7 1 0 -3.763129 1.228882 0.860871 8 1 0 -1.833667 2.506190 -0.066936 9 1 0 -1.832372 -2.506271 -0.069333 10 1 0 -3.762412 -1.230847 0.859854 11 8 0 3.098010 0.000387 -0.210732 12 8 0 1.374654 -0.001821 1.760766 13 16 0 1.835451 -0.000102 0.427040 14 6 0 0.354714 1.469626 -1.117998 15 1 0 0.416607 2.542062 -0.980709 16 1 0 1.153499 1.097369 -1.748274 17 6 0 0.355165 -1.467592 -1.120082 18 1 0 0.417501 -2.540176 -0.984164 19 1 0 1.153609 -1.094227 -1.750141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347979 0.000000 3 C 2.465257 1.469897 0.000000 4 C 2.870275 2.522469 1.483858 0.000000 5 C 2.437481 2.831969 2.522464 1.469897 0.000000 6 C 1.456321 2.437477 2.870270 2.465256 1.347980 7 H 1.089516 2.134528 3.466833 3.958387 3.394422 8 H 2.130945 1.090426 2.186544 3.495537 3.922265 9 H 3.441031 3.922265 3.495532 2.186546 1.090427 10 H 2.183850 3.394418 3.958384 3.466832 2.134528 11 O 6.072061 5.150850 3.893088 3.892860 5.150365 12 O 4.531612 3.973113 3.284234 3.283661 3.971914 13 S 4.787058 3.981984 2.859409 2.859174 3.981459 14 C 3.677021 2.443005 1.350562 2.486451 3.779725 15 H 4.032563 2.691162 2.136739 3.479508 4.651334 16 H 4.614017 3.456371 2.165140 2.817783 4.260658 17 C 4.218790 3.779750 2.486451 1.350566 2.443017 18 H 4.864507 4.651388 3.479513 2.136748 2.691186 19 H 4.947782 4.260620 2.817757 2.165130 3.456374 6 7 8 9 10 6 C 0.000000 7 H 2.183850 0.000000 8 H 3.441027 2.493023 0.000000 9 H 2.130946 4.306329 5.012462 0.000000 10 H 1.089517 2.459729 4.306326 2.493021 0.000000 11 O 6.071824 7.052146 5.533639 5.532810 7.051771 12 O 4.531023 5.359221 4.463624 4.461675 5.358320 13 S 4.786801 5.748279 4.470787 4.469921 5.747881 14 C 4.218764 4.574987 2.639736 4.657338 5.306146 15 H 4.864442 4.752478 2.428991 5.601265 5.923404 16 H 4.947819 5.567599 3.706054 4.971970 6.032338 17 C 3.677038 5.306175 4.657364 2.639744 4.575002 18 H 4.032607 5.923480 5.601328 2.428990 4.752517 19 H 4.613998 6.032291 4.971921 3.706085 5.567585 11 12 13 14 15 11 O 0.000000 12 O 2.618542 0.000000 13 S 1.414499 1.411085 0.000000 14 C 3.241523 3.390091 2.596117 0.000000 15 H 3.773977 3.860683 3.233801 1.082957 0.000000 16 H 2.710817 3.683814 2.530116 1.083457 1.794242 17 C 3.241153 3.389266 2.595835 2.937219 4.012545 18 H 3.773299 3.859278 3.233273 4.012526 5.082239 19 H 2.710840 3.683568 2.530244 2.758837 3.789168 16 17 18 19 16 H 0.000000 17 C 2.758801 0.000000 18 H 3.789101 1.082957 0.000000 19 H 2.191596 1.083461 1.794253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867926 0.6834526 0.6433603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2348502418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000433 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232249087304E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.88D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.62D-07 Max=8.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.71D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066614 0.000029583 0.000401648 2 6 -0.000257992 -0.000007769 0.000090847 3 6 -0.000283433 0.000190644 -0.000687588 4 6 -0.000283015 -0.000188831 -0.000687626 5 6 -0.000257757 0.000007749 0.000089542 6 6 -0.000066927 -0.000030577 0.000400071 7 1 0.000012525 -0.000003122 0.000072385 8 1 -0.000015508 -0.000001034 0.000036938 9 1 -0.000015477 0.000001008 0.000036678 10 1 0.000012430 0.000002965 0.000072071 11 8 0.000887149 -0.000000182 -0.000183424 12 8 0.000458929 -0.000002292 0.002747337 13 16 0.007695411 -0.000005670 0.008938839 14 6 -0.003283158 0.001474933 -0.004804704 15 1 -0.000523740 0.000119170 -0.000806526 16 1 -0.000102931 0.000057468 -0.000051931 17 6 -0.003283275 -0.001468501 -0.004806075 18 1 -0.000523724 -0.000118254 -0.000806401 19 1 -0.000102895 -0.000057286 -0.000052080 ------------------------------------------------------------------- Cartesian Forces: Max 0.008938839 RMS 0.001979545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 45 Maximum DWI gradient std dev = 0.006034750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.95445 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896122 0.727748 0.433412 2 6 0 -1.853450 1.415892 -0.072135 3 6 0 -0.695979 0.743013 -0.680478 4 6 0 -0.695693 -0.741918 -0.681387 5 6 0 -1.852738 -1.415978 -0.073539 6 6 0 -2.895725 -0.728857 0.432750 7 1 0 -3.762636 1.228811 0.863627 8 1 0 -1.834216 2.506151 -0.065663 9 1 0 -1.832919 -2.506233 -0.068070 10 1 0 -3.761922 -1.230782 0.862599 11 8 0 3.100056 0.000386 -0.210987 12 8 0 1.375960 -0.001827 1.767111 13 16 0 1.844038 -0.000108 0.437118 14 6 0 0.344808 1.473583 -1.132505 15 1 0 0.398571 2.547995 -1.008917 16 1 0 1.150662 1.098103 -1.751234 17 6 0 0.345258 -1.471529 -1.134592 18 1 0 0.399467 -2.546075 -1.012371 19 1 0 1.150773 -1.094953 -1.753104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347696 0.000000 3 C 2.466093 1.470574 0.000000 4 C 2.871338 2.523436 1.484931 0.000000 5 C 2.437460 2.831871 2.523432 1.470574 0.000000 6 C 1.456606 2.437457 2.871334 2.466092 1.347697 7 H 1.089493 2.134395 3.467657 3.959416 3.394246 8 H 2.130595 1.090448 2.186833 3.496469 3.922181 9 H 3.441005 3.922180 3.496466 2.186835 1.090448 10 H 2.183954 3.394242 3.959414 3.467656 2.134394 11 O 6.074410 5.153655 3.896383 3.896153 5.153168 12 O 4.534503 3.977668 3.292174 3.291600 3.976469 13 S 4.795717 3.991969 2.872792 2.872555 3.991442 14 C 3.675865 2.441321 1.349554 2.488894 3.781557 15 H 4.030957 2.689018 2.136322 3.482559 4.653644 16 H 4.613708 3.456162 2.163952 2.817673 4.260948 17 C 4.219242 3.781578 2.488893 1.349558 2.441333 18 H 4.865090 4.653693 3.482563 2.136330 2.689042 19 H 4.947772 4.260910 2.817647 2.163943 3.456164 6 7 8 9 10 6 C 0.000000 7 H 2.183954 0.000000 8 H 3.441002 2.492786 0.000000 9 H 2.130596 4.306091 5.012384 0.000000 10 H 1.089494 2.459594 4.306087 2.492784 0.000000 11 O 6.074173 7.054103 5.535975 5.535142 7.053730 12 O 4.533915 5.360589 4.467017 4.465069 5.359692 13 S 4.795461 5.755601 4.479249 4.478380 5.755205 14 C 4.219219 4.573352 2.636757 4.659876 5.306530 15 H 4.865033 4.749980 2.424214 5.604459 5.923802 16 H 4.947809 5.567323 3.705839 4.972528 6.032356 17 C 3.675880 5.306554 4.659898 2.636767 4.573365 18 H 4.030997 5.923869 5.604514 2.424219 4.750017 19 H 4.613689 6.032309 4.972481 3.705869 5.567309 11 12 13 14 15 11 O 0.000000 12 O 2.624002 0.000000 13 S 1.413372 1.409959 0.000000 14 C 3.257437 3.412899 2.623580 0.000000 15 H 3.798029 3.893997 3.266989 1.082832 0.000000 16 H 2.716152 3.693150 2.544744 1.083150 1.794119 17 C 3.257067 3.412074 2.623298 2.945112 4.021841 18 H 3.797349 3.892590 3.266459 4.021824 5.094071 19 H 2.716173 3.692905 2.544872 2.762626 3.793507 16 17 18 19 16 H 0.000000 17 C 2.762595 0.000000 18 H 3.793448 1.082832 0.000000 19 H 2.193057 1.083153 1.794129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730826 0.6808253 0.6420379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9221182011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317142810309E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.80D-07 Max=8.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058136 0.000019898 0.000425738 2 6 -0.000256036 -0.000016887 0.000058630 3 6 -0.000374777 0.000149547 -0.000749443 4 6 -0.000374359 -0.000147669 -0.000749422 5 6 -0.000255693 0.000016944 0.000057492 6 6 -0.000058347 -0.000020894 0.000424344 7 1 0.000015362 -0.000002244 0.000076727 8 1 -0.000014029 -0.000001998 0.000032313 9 1 -0.000013980 0.000001981 0.000032085 10 1 0.000015289 0.000002082 0.000076447 11 8 0.000834465 -0.000000605 -0.000018334 12 8 0.000663585 -0.000002595 0.002697546 13 16 0.007094376 -0.000004750 0.008371108 14 6 -0.003023356 0.001124982 -0.004531740 15 1 -0.000469732 0.000080670 -0.000744574 16 1 -0.000115726 0.000035611 -0.000090895 17 6 -0.003023471 -0.001118859 -0.004532603 18 1 -0.000469739 -0.000079817 -0.000744440 19 1 -0.000115694 -0.000035395 -0.000090979 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371108 RMS 0.001846184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000241 at pt 45 Maximum DWI gradient std dev = 0.005663876 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 2.19877 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896256 0.727860 0.434857 2 6 0 -1.854373 1.415825 -0.071953 3 6 0 -0.697372 0.743442 -0.683086 4 6 0 -0.697085 -0.742341 -0.683995 5 6 0 -1.853659 -1.415911 -0.073360 6 6 0 -2.895860 -0.728972 0.434190 7 1 0 -3.761988 1.228760 0.866773 8 1 0 -1.834764 2.506085 -0.064479 9 1 0 -1.833465 -2.506167 -0.066894 10 1 0 -3.761277 -1.230737 0.865735 11 8 0 3.102132 0.000384 -0.210854 12 8 0 1.377875 -0.001833 1.773803 13 16 0 1.852517 -0.000113 0.447240 14 6 0 0.335059 1.476741 -1.147201 15 1 0 0.381311 2.552809 -1.036834 16 1 0 1.146908 1.098186 -1.755653 17 6 0 0.335510 -1.474667 -1.149290 18 1 0 0.382207 -2.550854 -1.040285 19 1 0 1.147019 -1.095027 -1.757525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347469 0.000000 3 C 2.466806 1.471134 0.000000 4 C 2.872224 2.524201 1.485783 0.000000 5 C 2.437426 2.831736 2.524197 1.471134 0.000000 6 C 1.456832 2.437423 2.872222 2.466805 1.347470 7 H 1.089470 2.134290 3.468353 3.960272 3.394091 8 H 2.130302 1.090462 2.187064 3.497196 3.922051 9 H 3.440961 3.922051 3.497193 2.187066 1.090462 10 H 2.184037 3.394088 3.960271 3.468352 2.134290 11 O 6.076745 5.156521 3.900175 3.899942 5.156032 12 O 4.537998 3.982963 3.301270 3.300694 3.981764 13 S 4.804263 4.001934 2.886597 2.886358 4.001406 14 C 3.674932 2.439976 1.348719 2.490824 3.782996 15 H 4.029735 2.687380 2.136002 3.485031 4.655547 16 H 4.613312 3.455926 2.162778 2.817144 4.260774 17 C 4.219592 3.783013 2.490823 1.348723 2.439987 18 H 4.865628 4.655588 3.485035 2.136009 2.687404 19 H 4.947477 4.260737 2.817119 2.162770 3.455929 6 7 8 9 10 6 C 0.000000 7 H 2.184038 0.000000 8 H 3.440958 2.492585 0.000000 9 H 2.130303 4.305882 5.012253 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 O 6.076508 7.055943 5.538313 5.537476 7.055571 12 O 4.537411 5.362393 4.471016 4.469067 5.361499 13 S 4.804008 5.762708 4.487642 4.486770 5.762313 14 C 4.219574 4.572022 2.634382 4.661879 5.306818 15 H 4.865578 4.748027 2.420465 5.607072 5.924190 16 H 4.947514 5.566995 3.705755 4.972514 6.032067 17 C 3.674945 5.306837 4.661898 2.634393 4.572033 18 H 4.029771 5.924248 5.607120 2.420473 4.748061 19 H 4.613294 6.032021 4.972468 3.705784 5.566981 11 12 13 14 15 11 O 0.000000 12 O 2.629056 0.000000 13 S 1.412312 1.408921 0.000000 14 C 3.273082 3.435973 2.650664 0.000000 15 H 3.820992 3.926706 3.299141 1.082701 0.000000 16 H 2.722954 3.704113 2.560642 1.082874 1.794092 17 C 3.272711 3.435148 2.650383 2.951409 4.029306 18 H 3.820309 3.925297 3.298609 4.029290 5.103664 19 H 2.722973 3.703869 2.560772 2.765098 3.796368 16 17 18 19 16 H 0.000000 17 C 2.765071 0.000000 18 H 3.796316 1.082701 0.000000 19 H 2.193214 1.082877 1.794102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596188 0.6781108 0.6407434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6105659894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395773051673E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.09D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.79D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.15D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043964 0.000013344 0.000446965 2 6 -0.000255324 -0.000018443 0.000025218 3 6 -0.000459782 0.000116225 -0.000811358 4 6 -0.000459371 -0.000114302 -0.000811295 5 6 -0.000254904 0.000018573 0.000024204 6 6 -0.000044079 -0.000014326 0.000445747 7 1 0.000018394 -0.000001703 0.000080745 8 1 -0.000013069 -0.000002307 0.000027135 9 1 -0.000013006 0.000002298 0.000026934 10 1 0.000018339 0.000001538 0.000080501 11 8 0.000781764 -0.000000989 0.000141146 12 8 0.000858095 -0.000002828 0.002623790 13 16 0.006439464 -0.000003868 0.007734077 14 6 -0.002750689 0.000804742 -0.004220903 15 1 -0.000411439 0.000047642 -0.000674619 16 1 -0.000124119 0.000013432 -0.000121253 17 6 -0.002750765 -0.000798978 -0.004221285 18 1 -0.000411456 -0.000046858 -0.000674475 19 1 -0.000124090 -0.000013192 -0.000121275 ------------------------------------------------------------------- Cartesian Forces: Max 0.007734077 RMS 0.001702516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 33 Maximum DWI gradient std dev = 0.005335092 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 2.44308 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896350 0.727950 0.436507 2 6 0 -1.855367 1.415759 -0.071886 3 6 0 -0.699204 0.743779 -0.686137 4 6 0 -0.698916 -0.742671 -0.687045 5 6 0 -1.854652 -1.415845 -0.073297 6 6 0 -2.895953 -0.729066 0.435836 7 1 0 -3.761152 1.228720 0.870374 8 1 0 -1.835338 2.506012 -0.063423 9 1 0 -1.834035 -2.506095 -0.065846 10 1 0 -3.760442 -1.230704 0.869326 11 8 0 3.104251 0.000381 -0.210287 12 8 0 1.380472 -0.001841 1.780864 13 16 0 1.860840 -0.000118 0.457372 14 6 0 0.325481 1.479105 -1.162045 15 1 0 0.365009 2.556515 -1.064230 16 1 0 1.142295 1.097516 -1.761460 17 6 0 0.325931 -1.477010 -1.164135 18 1 0 0.365905 -2.554527 -1.067677 19 1 0 1.142407 -1.094346 -1.763330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.467393 1.471589 0.000000 4 C 2.872945 2.524801 1.486450 0.000000 5 C 2.437395 2.831605 2.524799 1.471590 0.000000 6 C 1.457017 2.437392 2.872943 2.467392 1.347290 7 H 1.089447 2.134210 3.468922 3.960963 3.393963 8 H 2.130066 1.090469 2.187244 3.497757 3.921917 9 H 3.440918 3.921917 3.497754 2.187247 1.090470 10 H 2.184105 3.393959 3.960963 3.468921 2.134210 11 O 6.079055 5.159483 3.904528 3.904292 5.158990 12 O 4.542147 3.989102 3.311661 3.311081 3.987900 13 S 4.812626 4.011860 2.900831 2.900590 4.011331 14 C 3.674206 2.438966 1.348025 2.492248 3.784056 15 H 4.028935 2.686287 2.135771 3.486952 4.657090 16 H 4.612840 3.455708 2.161613 2.816152 4.260114 17 C 4.219834 3.784070 2.492246 1.348028 2.438977 18 H 4.866162 4.657126 3.486955 2.135778 2.686310 19 H 4.946878 4.260078 2.816129 2.161605 3.455711 6 7 8 9 10 6 C 0.000000 7 H 2.184106 0.000000 8 H 3.440915 2.492431 0.000000 9 H 2.130067 4.305709 5.012107 0.000000 10 H 1.089447 2.459425 4.305705 2.492431 0.000000 11 O 6.078817 7.057649 5.540694 5.539851 7.057276 12 O 4.541561 5.364660 4.475730 4.473777 5.363768 13 S 4.812371 5.769524 4.495959 4.495084 5.769131 14 C 4.219820 4.570994 2.632612 4.663365 5.307005 15 H 4.866120 4.746677 2.417786 5.609152 5.924611 16 H 4.946915 5.566647 3.705872 4.971887 6.031457 17 C 3.674217 5.307019 4.663381 2.632624 4.571004 18 H 4.028968 5.924660 5.609194 2.417799 4.746707 19 H 4.612821 6.031412 4.971844 3.705900 5.566633 11 12 13 14 15 11 O 0.000000 12 O 2.633648 0.000000 13 S 1.411325 1.407974 0.000000 14 C 3.288469 3.459324 2.677300 0.000000 15 H 3.842719 3.958651 3.330038 1.082564 0.000000 16 H 2.731137 3.716635 2.577658 1.082633 1.794152 17 C 3.288095 3.458497 2.677021 2.956116 4.034952 18 H 3.842031 3.957238 3.329506 4.034938 5.111043 19 H 2.731153 3.716390 2.577789 2.766145 3.797615 16 17 18 19 16 H 0.000000 17 C 2.766122 0.000000 18 H 3.797569 1.082563 0.000000 19 H 2.191863 1.082636 1.794162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463883 0.6753127 0.6394756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3000741619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000431 0.000000 -0.000618 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467965186346E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.66D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025003 0.000009272 0.000465612 2 6 -0.000256168 -0.000014907 -0.000010379 3 6 -0.000534289 0.000089919 -0.000868776 4 6 -0.000533885 -0.000087965 -0.000868679 5 6 -0.000255686 0.000015105 -0.000011292 6 6 -0.000025041 -0.000010227 0.000464550 7 1 0.000021643 -0.000001440 0.000084468 8 1 -0.000012733 -0.000002147 0.000021316 9 1 -0.000012663 0.000002147 0.000021135 10 1 0.000021606 0.000001276 0.000084255 11 8 0.000731823 -0.000001333 0.000288223 12 8 0.001035375 -0.000003008 0.002533682 13 16 0.005766407 -0.000003031 0.007065299 14 6 -0.002478992 0.000528074 -0.003889935 15 1 -0.000353344 0.000021327 -0.000601820 16 1 -0.000128358 -0.000006866 -0.000143067 17 6 -0.002479000 -0.000522700 -0.003889890 18 1 -0.000353362 -0.000020617 -0.000601665 19 1 -0.000128329 0.000007122 -0.000143036 ------------------------------------------------------------------- Cartesian Forces: Max 0.007065299 RMS 0.001556607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004999289 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.68738 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896375 0.728025 0.438388 2 6 0 -1.856452 1.415711 -0.071967 3 6 0 -0.701497 0.744041 -0.689687 4 6 0 -0.701208 -0.742925 -0.690595 5 6 0 -1.855735 -1.415796 -0.073382 6 6 0 -2.895979 -0.729145 0.437713 7 1 0 -3.760088 1.228684 0.874495 8 1 0 -1.835970 2.505949 -0.062555 9 1 0 -1.834664 -2.506031 -0.064987 10 1 0 -3.759379 -1.230676 0.873438 11 8 0 3.106426 0.000376 -0.209250 12 8 0 1.383820 -0.001851 1.788310 13 16 0 1.868955 -0.000122 0.467468 14 6 0 0.316087 1.480707 -1.176979 15 1 0 0.349790 2.559172 -1.090895 16 1 0 1.136902 1.096056 -1.768549 17 6 0 0.316537 -1.478592 -1.179068 18 1 0 0.350686 -2.557150 -1.094337 19 1 0 1.137016 -1.092874 -1.770415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347151 0.000000 3 C 2.467853 1.471951 0.000000 4 C 2.873510 2.525272 1.486966 0.000000 5 C 2.437378 2.831508 2.525270 1.471952 0.000000 6 C 1.457170 2.437375 2.873510 2.467852 1.347151 7 H 1.089425 2.134150 3.469369 3.961502 3.393863 8 H 2.129886 1.090470 2.187382 3.498185 3.921809 9 H 3.440892 3.921809 3.498183 2.187385 1.090471 10 H 2.184160 3.393860 3.961503 3.469368 2.134150 11 O 6.081327 5.162575 3.909494 3.909254 5.162078 12 O 4.546985 3.996182 3.323458 3.322875 3.994978 13 S 4.820728 4.021720 2.915478 2.915237 4.021190 14 C 3.673670 2.438278 1.347445 2.493190 3.784767 15 H 4.028572 2.685744 2.135620 3.488363 4.658330 16 H 4.612304 3.455537 2.160456 2.814691 4.258975 17 C 4.219968 3.784778 2.493187 1.347448 2.438288 18 H 4.866727 4.658361 3.488365 2.135626 2.685765 19 H 4.945981 4.258940 2.814668 2.160449 3.455540 6 7 8 9 10 6 C 0.000000 7 H 2.184160 0.000000 8 H 3.440889 2.492328 0.000000 9 H 2.129888 4.305575 5.011980 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 O 6.081088 7.059196 5.543166 5.542315 7.058823 12 O 4.546399 5.367407 4.481272 4.479315 5.366516 13 S 4.820473 5.775964 4.504196 4.503319 5.775571 14 C 4.219958 4.570258 2.631427 4.664368 5.307092 15 H 4.866691 4.745951 2.416166 5.610758 5.925100 16 H 4.946017 5.566308 3.706235 4.970650 6.030534 17 C 3.673679 5.307102 4.664381 2.631439 4.570266 18 H 4.028600 5.925141 5.610794 2.416181 4.745978 19 H 4.612286 6.030489 4.970609 3.706262 5.566294 11 12 13 14 15 11 O 0.000000 12 O 2.637731 0.000000 13 S 1.410418 1.407119 0.000000 14 C 3.303615 3.482954 2.703416 0.000000 15 H 3.863130 3.989721 3.359515 1.082420 0.000000 16 H 2.740612 3.730632 2.595627 1.082427 1.794288 17 C 3.303237 3.482124 2.703138 2.959299 4.038863 18 H 3.862437 3.988304 3.358983 4.038850 5.116323 19 H 2.740622 3.730384 2.595759 2.765756 3.797224 16 17 18 19 16 H 0.000000 17 C 2.765737 0.000000 18 H 3.797185 1.082420 0.000000 19 H 2.188931 1.082430 1.794296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333750 0.6724378 0.6382321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9904580203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000421 0.000000 -0.000623 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533850862416E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002455 0.000006996 0.000481588 2 6 -0.000258402 -0.000008856 -0.000048557 3 6 -0.000594863 0.000069491 -0.000917366 4 6 -0.000594467 -0.000067525 -0.000917247 5 6 -0.000257886 0.000009120 -0.000049390 6 6 -0.000002423 -0.000007913 0.000480667 7 1 0.000025078 -0.000001379 0.000087792 8 1 -0.000013082 -0.000001714 0.000014785 9 1 -0.000013005 0.000001722 0.000014623 10 1 0.000025055 0.000001216 0.000087608 11 8 0.000685922 -0.000001637 0.000417914 12 8 0.001190121 -0.000003151 0.002432697 13 16 0.005102927 -0.000002238 0.006394297 14 6 -0.002218492 0.000302874 -0.003553021 15 1 -0.000298867 0.000001952 -0.000530205 16 1 -0.000128952 -0.000023573 -0.000156799 17 6 -0.002218410 -0.000297906 -0.003552619 18 1 -0.000298878 -0.000001315 -0.000530043 19 1 -0.000128921 0.000023837 -0.000156725 ------------------------------------------------------------------- Cartesian Forces: Max 0.006394297 RMS 0.001414323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004636971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.93168 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896307 0.728089 0.440525 2 6 0 -1.857647 1.415690 -0.072235 3 6 0 -0.704258 0.744241 -0.693777 4 6 0 -0.703967 -0.743117 -0.694685 5 6 0 -1.856927 -1.415774 -0.073653 6 6 0 -2.895911 -0.729213 0.439846 7 1 0 -3.758752 1.228647 0.879199 8 1 0 -1.836703 2.505906 -0.061958 9 1 0 -1.835393 -2.505987 -0.064397 10 1 0 -3.758044 -1.230647 0.878132 11 8 0 3.108670 0.000370 -0.207712 12 8 0 1.387971 -0.001861 1.796148 13 16 0 1.876810 -0.000125 0.477480 14 6 0 0.306888 1.481614 -1.191933 15 1 0 0.335709 2.560881 -1.116652 16 1 0 1.130823 1.093845 -1.776779 17 6 0 0.307339 -1.479478 -1.194020 18 1 0 0.336606 -2.558826 -1.120088 19 1 0 1.130938 -1.090649 -1.778639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347046 0.000000 3 C 2.468193 1.472231 0.000000 4 C 2.873935 2.525642 1.487358 0.000000 5 C 2.437383 2.831464 2.525641 1.472231 0.000000 6 C 1.457303 2.437381 2.873936 2.468192 1.347046 7 H 1.089405 2.134107 3.469702 3.961903 3.393792 8 H 2.129761 1.090465 2.187484 3.498512 3.921749 9 H 3.440892 3.921749 3.498510 2.187487 1.090466 10 H 2.184202 3.393789 3.961905 3.469701 2.134107 11 O 6.083546 5.165829 3.915102 3.914858 5.165326 12 O 4.552536 4.004290 3.336738 3.336152 4.003082 13 S 4.828489 4.031487 2.930501 2.930259 4.030955 14 C 3.673306 2.437885 1.346958 2.493695 3.785169 15 H 4.028629 2.685717 2.135541 3.489324 4.659322 16 H 4.611723 3.455432 2.159315 2.812794 4.257403 17 C 4.220005 3.785177 2.493692 1.346961 2.437894 18 H 4.867346 4.659348 3.489326 2.135547 2.685737 19 H 4.944816 4.257369 2.812773 2.159308 3.455434 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492276 0.000000 9 H 2.129762 4.305482 5.011894 0.000000 10 H 1.089406 2.459294 4.305479 2.492277 0.000000 11 O 6.083306 7.060561 5.545779 5.544918 7.060186 12 O 4.551949 5.370633 4.487758 4.485794 5.369743 13 S 4.828234 5.781939 4.512356 4.511477 5.781547 14 C 4.219998 4.569794 2.630779 4.664941 5.307090 15 H 4.867316 4.745828 2.415528 5.611958 5.925678 16 H 4.944851 5.565998 3.706850 4.968851 6.029332 17 C 3.673313 5.307097 4.664951 2.630792 4.569800 18 H 4.028653 5.925712 5.611989 2.415544 4.745851 19 H 4.611705 6.029287 4.968812 3.706875 5.565984 11 12 13 14 15 11 O 0.000000 12 O 2.641262 0.000000 13 S 1.409599 1.406361 0.000000 14 C 3.318547 3.506861 2.728946 0.000000 15 H 3.882228 4.019864 3.387476 1.082272 0.000000 16 H 2.751279 3.745998 2.614374 1.082256 1.794482 17 C 3.318163 3.506027 2.728670 2.961094 4.041199 18 H 3.881527 4.018441 3.386946 4.041188 5.119708 19 H 2.751283 3.745748 2.614507 2.764023 3.795298 16 17 18 19 16 H 0.000000 17 C 2.764006 0.000000 18 H 3.795264 1.082272 0.000000 19 H 2.184496 1.082258 1.794490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205595 0.6694960 0.6370100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6814814276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000407 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.593762971988E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.57D-08 Max=5.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022307 0.000005939 0.000494412 2 6 -0.000261589 -0.000002509 -0.000088771 3 6 -0.000639264 0.000053817 -0.000953731 4 6 -0.000638873 -0.000051862 -0.000953594 5 6 -0.000261052 0.000002833 -0.000089537 6 6 0.000022394 -0.000006808 0.000493609 7 1 0.000028606 -0.000001445 0.000090518 8 1 -0.000014092 -0.000001179 0.000007593 9 1 -0.000014014 0.000001196 0.000007446 10 1 0.000028596 0.000001286 0.000090361 11 8 0.000644255 -0.000001903 0.000526882 12 8 0.001318786 -0.000003265 0.002324740 13 16 0.004470049 -0.000001496 0.005743935 14 6 -0.001976376 0.000131479 -0.003221396 15 1 -0.000250287 -0.000011029 -0.000462640 16 1 -0.000126505 -0.000035656 -0.000163375 17 6 -0.001976185 -0.000126913 -0.003220713 18 1 -0.000250285 0.000011596 -0.000462474 19 1 -0.000126471 0.000035920 -0.000163266 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743935 RMS 0.001279723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004250791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.17597 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896117 0.728146 0.442935 2 6 0 -1.858968 1.415700 -0.072733 3 6 0 -0.707474 0.744393 -0.698426 4 6 0 -0.707181 -0.743259 -0.699332 5 6 0 -1.858246 -1.415782 -0.074155 6 6 0 -2.895721 -0.729273 0.442253 7 1 0 -3.757105 1.228606 0.884530 8 1 0 -1.837586 2.505890 -0.061727 9 1 0 -1.836271 -2.505970 -0.064174 10 1 0 -3.756397 -1.230615 0.883455 11 8 0 3.110991 0.000363 -0.205660 12 8 0 1.392963 -0.001873 1.804378 13 16 0 1.884354 -0.000127 0.487362 14 6 0 0.297891 1.481926 -1.206832 15 1 0 0.322750 2.561781 -1.141364 16 1 0 1.124168 1.090992 -1.785979 17 6 0 0.298343 -1.479769 -1.208914 18 1 0 0.323648 -2.559694 -1.144792 19 1 0 1.124284 -1.087781 -1.787832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468426 1.472441 0.000000 4 C 2.874240 2.525935 1.487653 0.000000 5 C 2.437414 2.831483 2.525934 1.472442 0.000000 6 C 1.457419 2.437412 2.874241 2.468424 1.346969 7 H 1.089388 2.134077 3.469937 3.962186 3.393749 8 H 2.129683 1.090455 2.187558 3.498761 3.921746 9 H 3.440922 3.921746 3.498760 2.187560 1.090456 10 H 2.184235 3.393747 3.962188 3.469936 2.134077 11 O 6.085696 5.169269 3.921361 3.921112 5.168759 12 O 4.558801 4.013491 3.351533 3.350943 4.012278 13 S 4.835831 4.041130 2.945841 2.945597 4.040598 14 C 3.673092 2.437746 1.346548 2.493827 3.785313 15 H 4.029060 2.686143 2.135522 3.489905 4.660116 16 H 4.611118 3.455394 2.158198 2.810537 4.255473 17 C 4.219961 3.785319 2.493825 1.346550 2.437755 18 H 4.868024 4.660138 3.489907 2.135527 2.686161 19 H 4.943434 4.255441 2.810517 2.158192 3.455396 6 7 8 9 10 6 C 0.000000 7 H 2.184235 0.000000 8 H 3.440919 2.492271 0.000000 9 H 2.129684 4.305428 5.011861 0.000000 10 H 1.089389 2.459221 4.305424 2.492272 0.000000 11 O 6.085454 7.061717 5.548585 5.547714 7.061339 12 O 4.558212 5.374328 4.495294 4.493322 5.373436 13 S 4.835577 5.787365 4.520449 4.519568 5.786974 14 C 4.219957 4.569569 2.630595 4.665151 5.307017 15 H 4.868001 4.746243 2.415738 5.612826 5.926348 16 H 4.943469 5.565733 3.707691 4.966583 6.027906 17 C 3.673097 5.307021 4.665159 2.630608 4.569574 18 H 4.029080 5.926375 5.612852 2.415755 4.746263 19 H 4.611100 6.027863 4.966547 3.707714 5.565719 11 12 13 14 15 11 O 0.000000 12 O 2.644217 0.000000 13 S 1.408871 1.405703 0.000000 14 C 3.333302 3.531038 2.753841 0.000000 15 H 3.900089 4.049083 3.413902 1.082123 0.000000 16 H 2.763032 3.762615 2.633724 1.082116 1.794720 17 C 3.332911 3.530198 2.753566 2.961696 4.042188 18 H 3.899377 4.047652 3.413373 4.042178 5.121476 19 H 2.763029 3.762361 2.633858 2.761138 3.792055 16 17 18 19 16 H 0.000000 17 C 2.761123 0.000000 18 H 3.792026 1.082123 0.000000 19 H 2.178773 1.082118 1.794728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079192 0.6665001 0.6358052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3728659890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000392 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648150641615E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.40D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.23D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047816 0.000005678 0.000503265 2 6 -0.000265090 0.000002578 -0.000129542 3 6 -0.000666768 0.000041887 -0.000975856 4 6 -0.000666381 -0.000039960 -0.000975700 5 6 -0.000264546 -0.000002197 -0.000130246 6 6 0.000047945 -0.000006496 0.000502565 7 1 0.000032092 -0.000001579 0.000092412 8 1 -0.000015652 -0.000000670 -0.000000028 9 1 -0.000015573 0.000000694 -0.000000161 10 1 0.000032091 0.000001424 0.000092277 11 8 0.000606247 -0.000002132 0.000613306 12 8 0.001419554 -0.000003358 0.002212543 13 16 0.003882897 -0.000000805 0.005131206 14 6 -0.001756970 0.000011204 -0.002903657 15 1 -0.000208778 -0.000018628 -0.000400922 16 1 -0.000121751 -0.000042819 -0.000164037 17 6 -0.001756663 -0.000007031 -0.002902767 18 1 -0.000208760 0.000019129 -0.000400754 19 1 -0.000121711 0.000043081 -0.000163904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005131206 RMS 0.001155364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003860304 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.42027 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895784 0.728196 0.445630 2 6 0 -1.860429 1.415739 -0.073503 3 6 0 -0.711115 0.744507 -0.703629 4 6 0 -0.710819 -0.743363 -0.704534 5 6 0 -1.859704 -1.415819 -0.074928 6 6 0 -2.895386 -0.729328 0.444944 7 1 0 -3.755114 1.228561 0.890514 8 1 0 -1.838668 2.505903 -0.061959 9 1 0 -1.837348 -2.505981 -0.064415 10 1 0 -3.754406 -1.230579 0.889431 11 8 0 3.113394 0.000354 -0.203096 12 8 0 1.398810 -0.001887 1.812988 13 16 0 1.891549 -0.000128 0.497071 14 6 0 0.289093 1.481764 -1.221599 15 1 0 0.310828 2.562035 -1.164939 16 1 0 1.117053 1.087659 -1.795965 17 6 0 0.289547 -1.479585 -1.223676 18 1 0 0.311728 -2.559917 -1.168358 19 1 0 1.117172 -1.084433 -1.797808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468570 1.472594 0.000000 4 C 2.874445 2.526169 1.487871 0.000000 5 C 2.437467 2.831559 2.526169 1.472595 0.000000 6 C 1.457524 2.437465 2.874447 2.468569 1.346913 7 H 1.089374 2.134057 3.470091 3.962373 3.393730 8 H 2.129643 1.090442 2.187609 3.498954 3.921800 9 H 3.440978 3.921799 3.498952 2.187611 1.090442 10 H 2.184260 3.393728 3.962376 3.470090 2.134057 11 O 6.087760 5.172913 3.928252 3.927997 5.172395 12 O 4.565767 4.023823 3.367825 3.367231 4.022604 13 S 4.842691 4.050626 2.961422 2.961178 4.050094 14 C 3.673004 2.437812 1.346201 2.493666 3.785257 15 H 4.029796 2.686928 2.135552 3.490186 4.660757 16 H 4.610512 3.455417 2.157116 2.808021 4.253287 17 C 4.219859 3.785261 2.493664 1.346203 2.437820 18 H 4.868756 4.660775 3.490187 2.135557 2.686944 19 H 4.941908 4.253257 2.808003 2.157111 3.455419 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440976 2.492303 0.000000 9 H 2.129645 4.305406 5.011885 0.000000 10 H 1.089374 2.459140 4.305402 2.492304 0.000000 11 O 6.087514 7.062640 5.551632 5.550748 7.062258 12 O 4.565176 5.378466 4.503965 4.501983 5.377572 13 S 4.842437 5.792174 4.528491 4.527609 5.791784 14 C 4.219858 4.569546 2.630778 4.665076 5.306895 15 H 4.868737 4.747097 2.416619 5.613431 5.927097 16 H 4.941941 5.565522 3.708703 4.963971 6.026333 17 C 3.673007 5.306895 4.665083 2.630791 4.569549 18 H 4.029812 5.927118 5.613453 2.416637 4.747113 19 H 4.610494 6.026291 4.963937 3.708725 5.565508 11 12 13 14 15 11 O 0.000000 12 O 2.646583 0.000000 13 S 1.408240 1.405145 0.000000 14 C 3.347925 3.555476 2.778074 0.000000 15 H 3.916852 4.077432 3.438842 1.081975 0.000000 16 H 2.775760 3.780350 2.653515 1.082003 1.794987 17 C 3.347524 3.554629 2.777801 2.961350 4.042103 18 H 3.916127 4.075990 3.438316 4.042095 5.121954 19 H 2.775747 3.780090 2.653649 2.757371 3.787802 16 17 18 19 16 H 0.000000 17 C 2.757358 0.000000 18 H 3.787777 1.081975 0.000000 19 H 2.172093 1.082005 1.794993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954304 0.6634640 0.6346132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0643272325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000376 0.000000 -0.000604 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697514877322E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072594 0.000005925 0.000507184 2 6 -0.000268174 0.000005612 -0.000168672 3 6 -0.000678228 0.000032828 -0.000983195 4 6 -0.000677843 -0.000030946 -0.000983023 5 6 -0.000267632 -0.000005184 -0.000169315 6 6 0.000072754 -0.000006686 0.000506567 7 1 0.000035371 -0.000001737 0.000093256 8 1 -0.000017565 -0.000000270 -0.000007677 9 1 -0.000017487 0.000000301 -0.000007797 10 1 0.000035376 0.000001588 0.000093140 11 8 0.000570905 -0.000002325 0.000676708 12 8 0.001492171 -0.000003435 0.002098090 13 16 0.003351339 -0.000000171 0.004567721 14 6 -0.001562116 -0.000064576 -0.002606008 15 1 -0.000174535 -0.000022057 -0.000345939 16 1 -0.000115394 -0.000045465 -0.000160222 17 6 -0.001561688 0.000068380 -0.002604971 18 1 -0.000174500 0.000022498 -0.000345771 19 1 -0.000115347 0.000045719 -0.000160074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567721 RMS 0.001042573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003489014 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.66457 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895287 0.728241 0.448608 2 6 0 -1.862037 1.415802 -0.074578 3 6 0 -0.715137 0.744592 -0.709362 4 6 0 -0.714838 -0.743438 -0.710267 5 6 0 -1.861308 -1.415879 -0.076007 6 6 0 -2.894889 -0.729377 0.447919 7 1 0 -3.752757 1.228512 0.897146 8 1 0 -1.839994 2.505941 -0.062737 9 1 0 -1.838669 -2.506017 -0.065201 10 1 0 -3.752047 -1.230541 0.896055 11 8 0 3.115878 0.000344 -0.200040 12 8 0 1.405506 -0.001902 1.821958 13 16 0 1.898369 -0.000127 0.506577 14 6 0 0.280483 1.481259 -1.236169 15 1 0 0.299813 2.561814 -1.187329 16 1 0 1.109591 1.084042 -1.806552 17 6 0 0.280940 -1.479059 -1.238240 18 1 0 0.300717 -2.559666 -1.190739 19 1 0 1.109714 -1.080799 -1.808384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472703 0.000000 4 C 2.874577 2.526358 1.488031 0.000000 5 C 2.437537 2.831682 2.526358 1.472704 0.000000 6 C 1.457619 2.437536 2.874579 2.468646 1.346875 7 H 1.089362 2.134045 3.470185 3.962488 3.393731 8 H 2.129632 1.090426 2.187642 3.499104 3.921900 9 H 3.441056 3.921900 3.499104 2.187644 1.090426 10 H 2.184278 3.393729 3.962492 3.470184 2.134045 11 O 6.089720 5.176766 3.935733 3.935471 5.176240 12 O 4.573404 4.035291 3.385552 3.384952 4.034065 13 S 4.849023 4.059957 2.977167 2.976923 4.059425 14 C 3.673014 2.438026 1.345906 2.493294 3.785057 15 H 4.030750 2.687964 2.135619 3.490243 4.661280 16 H 4.609924 3.455484 2.156080 2.805364 4.250957 17 C 4.219722 3.785060 2.493292 1.345908 2.438033 18 H 4.869521 4.661294 3.490244 2.135624 2.687979 19 H 4.940311 4.250930 2.805349 2.156076 3.455486 6 7 8 9 10 6 C 0.000000 7 H 2.184278 0.000000 8 H 3.441054 2.492361 0.000000 9 H 2.129634 4.305409 5.011958 0.000000 10 H 1.089362 2.459053 4.305406 2.492362 0.000000 11 O 6.089472 7.063311 5.554956 5.554058 7.062924 12 O 4.572811 5.383017 4.513826 4.511832 5.382119 13 S 4.848770 5.796320 4.536502 4.535621 5.795930 14 C 4.219722 4.569676 2.631224 4.664798 5.306744 15 H 4.869507 4.748268 2.417975 5.613838 5.927901 16 H 4.940343 5.565364 3.709816 4.961155 6.024691 17 C 3.673015 5.306743 4.664803 2.631236 4.569678 18 H 4.030763 5.927917 5.613858 2.417992 4.748282 19 H 4.609907 6.024652 4.961125 3.709837 5.565351 11 12 13 14 15 11 O 0.000000 12 O 2.648368 0.000000 13 S 1.407706 1.404687 0.000000 14 C 3.362460 3.580165 2.801646 0.000000 15 H 3.932696 4.104997 3.462404 1.081831 0.000000 16 H 2.789350 3.799069 2.673604 1.081914 1.795268 17 C 3.362048 3.579309 2.801375 2.960319 4.041238 18 H 3.931954 4.103542 3.461879 4.041231 5.121481 19 H 2.789326 3.798802 2.673737 2.753034 3.782893 16 17 18 19 16 H 0.000000 17 C 2.753022 0.000000 18 H 3.782871 1.081831 0.000000 19 H 2.164842 1.081916 1.795274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830713 0.6604019 0.6334291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7556310679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000361 0.000000 -0.000590 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742363915685E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.08D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.16D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.28D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095274 0.000006505 0.000505286 2 6 -0.000270132 0.000006480 -0.000203712 3 6 -0.000675737 0.000025928 -0.000976474 4 6 -0.000675352 -0.000024104 -0.000976283 5 6 -0.000269600 -0.000006014 -0.000204297 6 6 0.000095454 -0.000007208 0.000504743 7 1 0.000038271 -0.000001895 0.000092900 8 1 -0.000019585 -0.000000024 -0.000014864 9 1 -0.000019510 0.000000062 -0.000014973 10 1 0.000038280 0.000001754 0.000092798 11 8 0.000537094 -0.000002485 0.000717738 12 8 0.001537713 -0.000003499 0.001982898 13 16 0.002880671 0.000000407 0.004060307 14 6 -0.001391637 -0.000104947 -0.002332491 15 1 -0.000147025 -0.000022525 -0.000297900 16 1 -0.000108082 -0.000044487 -0.000153370 17 6 -0.001391094 0.000108407 -0.002331361 18 1 -0.000146973 0.000022913 -0.000297733 19 1 -0.000108028 0.000044731 -0.000153215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060307 RMS 0.000941723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003161934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.90887 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894620 0.728282 0.451855 2 6 0 -1.863793 1.415880 -0.075975 3 6 0 -0.719488 0.744656 -0.715585 4 6 0 -0.719187 -0.743491 -0.716488 5 6 0 -1.863061 -1.415954 -0.077407 6 6 0 -2.894220 -0.729422 0.451162 7 1 0 -3.750026 1.228462 0.904391 8 1 0 -1.841593 2.505999 -0.064115 9 1 0 -1.840262 -2.506072 -0.066587 10 1 0 -3.749315 -1.230502 0.903292 11 8 0 3.118436 0.000331 -0.196529 12 8 0 1.413021 -0.001919 1.831258 13 16 0 1.904804 -0.000126 0.515860 14 6 0 0.272046 1.480539 -1.250489 15 1 0 0.289553 2.561276 -1.208529 16 1 0 1.101884 1.080333 -1.817574 17 6 0 0.272506 -1.478317 -1.252552 18 1 0 0.290462 -2.559098 -1.211927 19 1 0 1.102011 -1.077073 -1.819394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468681 1.472779 0.000000 4 C 2.874656 2.526513 1.488148 0.000000 5 C 2.437618 2.831835 2.526513 1.472780 0.000000 6 C 1.457704 2.437617 2.874659 2.468679 1.346849 7 H 1.089353 2.134038 3.470238 3.962554 3.393745 8 H 2.129640 1.090409 2.187661 3.499224 3.922035 9 H 3.441147 3.922034 3.499224 2.187664 1.090409 10 H 2.184292 3.393744 3.962558 3.470237 2.134038 11 O 6.091564 5.180822 3.943741 3.943472 5.180286 12 O 4.581672 4.047864 3.404611 3.404005 4.046630 13 S 4.854806 4.069111 2.993002 2.992758 4.068580 14 C 3.673096 2.438334 1.345653 2.492791 3.784768 15 H 4.031835 2.689146 2.135711 3.490150 4.661710 16 H 4.609370 3.455575 2.155100 2.802682 4.248592 17 C 4.219569 3.784770 2.492789 1.345655 2.438340 18 H 4.870296 4.661723 3.490150 2.135715 2.689159 19 H 4.938718 4.248567 2.802668 2.155096 3.455577 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441146 2.492433 0.000000 9 H 2.129642 4.305431 5.012071 0.000000 10 H 1.089353 2.458964 4.305429 2.492434 0.000000 11 O 6.091311 7.063717 5.558578 5.557663 7.063325 12 O 4.581075 5.387947 4.524887 4.522880 5.387045 13 S 4.854554 5.799784 4.544505 4.543625 5.799396 14 C 4.219571 4.569914 2.631829 4.664389 5.306586 15 H 4.870285 4.749634 2.419612 5.614103 5.928728 16 H 4.938748 5.565256 3.710957 4.958274 6.023056 17 C 3.673097 5.306583 4.664394 2.631840 4.569915 18 H 4.031846 5.928740 5.614120 2.419628 4.749644 19 H 4.609354 6.023019 4.958247 3.710976 5.565243 11 12 13 14 15 11 O 0.000000 12 O 2.649597 0.000000 13 S 1.407267 1.404325 0.000000 14 C 3.376948 3.605089 2.824580 0.000000 15 H 3.947805 4.131883 3.484728 1.081693 0.000000 16 H 2.803689 3.818646 2.693880 1.081842 1.795553 17 C 3.376522 3.604221 2.824310 2.958856 4.039869 18 H 3.947043 4.130409 3.484206 4.039863 5.120376 19 H 2.803651 3.818369 2.694012 2.748430 3.777675 16 17 18 19 16 H 0.000000 17 C 2.748420 0.000000 18 H 3.777655 1.081694 0.000000 19 H 2.157407 1.081844 1.795558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708255 0.6573273 0.6322483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4466515757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000348 0.000000 -0.000574 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783184738003E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114704 0.000007309 0.000497022 2 6 -0.000270362 0.000005542 -0.000232491 3 6 -0.000662077 0.000020644 -0.000957303 4 6 -0.000661696 -0.000018887 -0.000957096 5 6 -0.000269842 -0.000005047 -0.000233013 6 6 0.000114896 -0.000007953 0.000496538 7 1 0.000040633 -0.000002041 0.000091283 8 1 -0.000021467 0.000000054 -0.000021117 9 1 -0.000021395 -0.000000011 -0.000021214 10 1 0.000040645 0.000001907 0.000091194 11 8 0.000503787 -0.000002616 0.000737940 12 8 0.001558290 -0.000003554 0.001868239 13 16 0.002472369 0.000000929 0.003611705 14 6 -0.001243969 -0.000119755 -0.002085284 15 1 -0.000125283 -0.000021103 -0.000256556 16 1 -0.000100383 -0.000041029 -0.000144759 17 6 -0.001243316 0.000122905 -0.002084094 18 1 -0.000125214 0.000021445 -0.000256392 19 1 -0.000100321 0.000041262 -0.000144601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611705 RMS 0.000852482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002905138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.15319 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893781 0.728318 0.455340 2 6 0 -1.865692 1.415966 -0.077694 3 6 0 -0.724114 0.744705 -0.722240 4 6 0 -0.723810 -0.743528 -0.723142 5 6 0 -1.864956 -1.416037 -0.079130 6 6 0 -2.893379 -0.729462 0.454644 7 1 0 -3.746934 1.228413 0.912184 8 1 0 -1.843479 2.506071 -0.066104 9 1 0 -1.842141 -2.506140 -0.068584 10 1 0 -3.746221 -1.230464 0.911078 11 8 0 3.121051 0.000317 -0.192619 12 8 0 1.421303 -0.001938 1.840855 13 16 0 1.910863 -0.000123 0.524918 14 6 0 0.263761 1.479711 -1.264523 15 1 0 0.279893 2.560557 -1.228572 16 1 0 1.094013 1.076698 -1.828896 17 6 0 0.264225 -1.477468 -1.266578 18 1 0 0.280809 -2.558351 -1.231958 19 1 0 1.094145 -1.073419 -1.830702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472831 0.000000 4 C 2.874704 2.526640 1.488234 0.000000 5 C 2.437702 2.832003 2.526642 1.472832 0.000000 6 C 1.457780 2.437702 2.874707 2.468685 1.346831 7 H 1.089345 2.134035 3.470268 3.962590 3.393768 8 H 2.129659 1.090393 2.187670 3.499322 3.922188 9 H 3.441244 3.922188 3.499321 2.187673 1.090393 10 H 2.184302 3.393767 3.962594 3.470267 2.134035 11 O 6.093278 5.185063 3.952203 3.951926 5.184516 12 O 4.590520 4.061480 3.424872 3.424258 4.060236 13 S 4.860048 4.078090 3.008866 3.008622 4.077560 14 C 3.673226 2.438687 1.345437 2.492224 3.784435 15 H 4.032972 2.690380 2.135818 3.489965 4.662069 16 H 4.608861 3.455671 2.154180 2.800071 4.246281 17 C 4.219418 3.784435 2.492222 1.345438 2.438692 18 H 4.871056 4.662080 3.489966 2.135822 2.690391 19 H 4.937185 4.246258 2.800059 2.154177 3.455673 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441242 2.492509 0.000000 9 H 2.129660 4.305465 5.012212 0.000000 10 H 1.089346 2.458877 4.305462 2.492510 0.000000 11 O 6.093021 7.063854 5.562497 5.561564 7.063455 12 O 4.589919 5.393224 4.537114 4.535092 5.392316 13 S 4.859796 5.802581 4.552515 4.551638 5.802195 14 C 4.219421 4.570216 2.632505 4.663915 5.306434 15 H 4.871047 4.751082 2.421365 5.614270 5.929548 16 H 4.937212 5.565187 3.712061 4.955444 6.021488 17 C 3.673225 5.306430 4.663919 2.632515 4.570216 18 H 4.032980 5.929557 5.614284 2.421381 4.751090 19 H 4.608846 6.021454 4.955420 3.712079 5.565175 11 12 13 14 15 11 O 0.000000 12 O 2.650314 0.000000 13 S 1.406917 1.404052 0.000000 14 C 3.391415 3.630229 2.846920 0.000000 15 H 3.962349 4.158194 3.505976 1.081564 0.000000 16 H 2.818667 3.838964 2.714264 1.081783 1.795833 17 C 3.390972 3.629346 2.846651 2.957179 4.038234 18 H 3.961563 4.156699 3.505455 4.038229 5.118909 19 H 2.818612 3.838676 2.714394 2.743824 3.772446 16 17 18 19 16 H 0.000000 17 C 2.743813 0.000000 18 H 3.772428 1.081564 0.000000 19 H 2.150117 1.081785 1.795838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586842 0.6542513 0.6310665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1374036064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000337 0.000000 -0.000557 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820426178541E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.06D-09 Max=9.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130047 0.000008245 0.000482317 2 6 -0.000268425 0.000003383 -0.000253536 3 6 -0.000640187 0.000016576 -0.000927780 4 6 -0.000639802 -0.000014894 -0.000927554 5 6 -0.000267920 -0.000002870 -0.000253994 6 6 0.000130246 -0.000008833 0.000481883 7 1 0.000042332 -0.000002168 0.000088449 8 1 -0.000023001 -0.000000023 -0.000026081 9 1 -0.000022932 0.000000070 -0.000026167 10 1 0.000042345 0.000002043 0.000088370 11 8 0.000470207 -0.000002720 0.000739513 12 8 0.001556739 -0.000003600 0.001755280 13 16 0.002124895 0.000001398 0.003221337 14 6 -0.001116778 -0.000118130 -0.001864980 15 1 -0.000108195 -0.000018670 -0.000221402 16 1 -0.000092750 -0.000036204 -0.000135409 17 6 -0.001116029 0.000121001 -0.001863755 18 1 -0.000108112 0.000018971 -0.000221240 19 1 -0.000092681 0.000036425 -0.000135252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221337 RMS 0.000774032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002747797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.39751 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892780 0.728349 0.459021 2 6 0 -1.867721 1.416053 -0.079716 3 6 0 -0.728964 0.744744 -0.729264 4 6 0 -0.728657 -0.743554 -0.730164 5 6 0 -1.866982 -1.416119 -0.081155 6 6 0 -2.892377 -0.729499 0.458322 7 1 0 -3.743508 1.228367 0.920437 8 1 0 -1.845644 2.506151 -0.068676 9 1 0 -1.844300 -2.506216 -0.071163 10 1 0 -3.742793 -1.230429 0.919323 11 8 0 3.123705 0.000301 -0.188378 12 8 0 1.430288 -0.001959 1.850710 13 16 0 1.916571 -0.000118 0.533763 14 6 0 0.255606 1.478859 -1.278257 15 1 0 0.270698 2.559761 -1.247524 16 1 0 1.086034 1.073257 -1.840418 17 6 0 0.256077 -1.476594 -1.280302 18 1 0 0.271622 -2.557527 -1.250896 19 1 0 1.086174 -1.069959 -1.842209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468682 1.472867 0.000000 4 C 2.874733 2.526747 1.488298 0.000000 5 C 2.437785 2.832172 2.526748 1.472868 0.000000 6 C 1.457848 2.437784 2.874736 2.468680 1.346818 7 H 1.089339 2.134035 3.470285 3.962610 3.393794 8 H 2.129680 1.090378 2.187672 3.499402 3.922348 9 H 3.441339 3.922348 3.499401 2.187675 1.090379 10 H 2.184310 3.393794 3.962614 3.470284 2.134035 11 O 6.094856 5.189460 3.961037 3.960750 5.188902 12 O 4.599898 4.076048 3.446187 3.445565 4.074793 13 S 4.864782 4.086902 3.024717 3.024473 4.086374 14 C 3.673382 2.439050 1.345250 2.491645 3.784089 15 H 4.034099 2.691594 2.135931 3.489736 4.662372 16 H 4.608399 3.455757 2.153324 2.797601 4.244091 17 C 4.219279 3.784089 2.491644 1.345251 2.439055 18 H 4.871780 4.662380 3.489737 2.135935 2.691604 19 H 4.935751 4.244070 2.797591 2.153321 3.455758 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441338 2.492582 0.000000 9 H 2.129682 4.305504 5.012368 0.000000 10 H 1.089340 2.458796 4.305502 2.492583 0.000000 11 O 6.094594 7.063726 5.566691 5.565738 7.063320 12 O 4.599292 5.398822 4.550428 4.548387 5.397906 13 S 4.864532 5.804755 4.560546 4.559672 5.804371 14 C 4.219283 4.570548 2.633186 4.663422 5.306298 15 H 4.871774 4.752526 2.423109 5.614371 5.930335 16 H 4.935777 5.565146 3.713084 4.952752 6.020026 17 C 3.673381 5.306293 4.663425 2.633196 4.570548 18 H 4.034105 5.930341 5.614383 2.423123 4.752533 19 H 4.608386 6.019995 4.952731 3.713100 5.565135 11 12 13 14 15 11 O 0.000000 12 O 2.650574 0.000000 13 S 1.406648 1.403861 0.000000 14 C 3.405872 3.655562 2.868727 0.000000 15 H 3.976465 4.184031 3.526310 1.081444 0.000000 16 H 2.834180 3.859926 2.734714 1.081734 1.796104 17 C 3.405409 3.654662 2.868458 2.955454 4.036515 18 H 3.975652 4.182510 3.525791 4.036510 5.117289 19 H 2.834105 3.859623 2.734842 2.739408 3.767429 16 17 18 19 16 H 0.000000 17 C 2.739398 0.000000 18 H 3.767413 1.081444 0.000000 19 H 2.143218 1.081735 1.796108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466456 0.6511823 0.6298802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8280291304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000328 0.000000 -0.000541 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854490131388E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140825 0.000009210 0.000461630 2 6 -0.000264084 0.000000612 -0.000266299 3 6 -0.000612722 0.000013451 -0.000890156 4 6 -0.000612335 -0.000011845 -0.000889911 5 6 -0.000263593 -0.000000093 -0.000266695 6 6 0.000141025 -0.000009741 0.000461242 7 1 0.000043293 -0.000002273 0.000084535 8 1 -0.000024046 -0.000000222 -0.000029576 9 1 -0.000023979 0.000000271 -0.000029651 10 1 0.000043306 0.000002156 0.000084465 11 8 0.000435955 -0.000002800 0.000725082 12 8 0.001536350 -0.000003641 0.001645148 13 16 0.001834425 0.000001815 0.002886115 14 6 -0.001007484 -0.000107467 -0.001670901 15 1 -0.000094713 -0.000015871 -0.000191797 16 1 -0.000085514 -0.000030924 -0.000126047 17 6 -0.001006652 0.000110090 -0.001669656 18 1 -0.000094617 0.000016137 -0.000191636 19 1 -0.000085438 0.000031134 -0.000125892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886115 RMS 0.000705273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712350 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.64184 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891635 0.728377 0.462849 2 6 0 -1.869865 1.416135 -0.082007 3 6 0 -0.733990 0.744774 -0.736589 4 6 0 -0.733680 -0.743571 -0.737486 5 6 0 -1.869122 -1.416197 -0.083449 6 6 0 -2.891230 -0.729531 0.462147 7 1 0 -3.739790 1.228324 0.929041 8 1 0 -1.848064 2.506234 -0.071765 9 1 0 -1.846714 -2.506294 -0.074259 10 1 0 -3.739073 -1.230397 0.927921 11 8 0 3.126372 0.000283 -0.183883 12 8 0 1.439901 -0.001982 1.860786 13 16 0 1.921968 -0.000112 0.542420 14 6 0 0.247560 1.478038 -1.291693 15 1 0 0.261851 2.558959 -1.265477 16 1 0 1.077983 1.070085 -1.852076 17 6 0 0.248038 -1.475752 -1.293728 18 1 0 0.262785 -2.556699 -1.268834 19 1 0 1.078130 -1.066768 -1.853851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472893 0.000000 4 C 2.874753 2.526836 1.488345 0.000000 5 C 2.437862 2.832332 2.526838 1.472894 0.000000 6 C 1.457908 2.437862 2.874756 2.468672 1.346808 7 H 1.089335 2.134036 3.470299 3.962623 3.393822 8 H 2.129701 1.090366 2.187669 3.499468 3.922505 9 H 3.441430 3.922504 3.499468 2.187671 1.090366 10 H 2.184317 3.393821 3.962627 3.470298 2.134036 11 O 6.096293 5.193977 3.970157 3.969860 5.193405 12 O 4.609756 4.091461 3.468401 3.467770 4.090193 13 S 4.869065 4.095566 3.040531 3.040289 4.095042 14 C 3.673548 2.439398 1.345087 2.491089 3.783753 15 H 4.035172 2.692743 2.136046 3.489493 4.662628 16 H 4.607983 3.455822 2.152530 2.795314 4.242059 17 C 4.219157 3.783753 2.491088 1.345088 2.439402 18 H 4.872455 4.662635 3.489494 2.136049 2.692751 19 H 4.934437 4.242041 2.795306 2.152529 3.455823 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441428 2.492647 0.000000 9 H 2.129703 4.305545 5.012529 0.000000 10 H 1.089335 2.458722 4.305543 2.492649 0.000000 11 O 6.096025 7.063346 5.571120 5.570146 7.062932 12 O 4.609145 5.404720 4.564714 4.562654 5.403796 13 S 4.868816 5.806378 4.568603 4.567735 5.805997 14 C 4.219161 4.570884 2.633829 4.662942 5.306180 15 H 4.872450 4.753907 2.424762 5.614431 5.931072 16 H 4.934460 5.565122 3.713998 4.950249 6.018690 17 C 3.673547 5.306175 4.662945 2.633838 4.570883 18 H 4.035177 5.931076 5.614442 2.424776 4.753912 19 H 4.607971 6.018661 4.950231 3.714013 5.565112 11 12 13 14 15 11 O 0.000000 12 O 2.650446 0.000000 13 S 1.406451 1.403739 0.000000 14 C 3.420316 3.681069 2.890076 0.000000 15 H 3.990257 4.209483 3.545889 1.081334 0.000000 16 H 2.850130 3.881451 2.755221 1.081691 1.796362 17 C 3.419831 3.680149 2.889809 2.953791 4.034834 18 H 3.989411 4.207933 3.545373 4.034831 5.115660 19 H 2.850032 3.881131 2.755346 2.735307 3.762764 16 17 18 19 16 H 0.000000 17 C 2.735297 0.000000 18 H 3.762749 1.081334 0.000000 19 H 2.136854 1.081693 1.796365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347129 0.6481257 0.6286864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5187461687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000321 0.000000 -0.000526 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885728985787E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.01D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=9.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146950 0.000010116 0.000435873 2 6 -0.000257338 -0.000002262 -0.000271106 3 6 -0.000581844 0.000011069 -0.000846662 4 6 -0.000581459 -0.000009545 -0.000846399 5 6 -0.000256856 0.000002780 -0.000271442 6 6 0.000147148 -0.000010594 0.000435524 7 1 0.000043493 -0.000002352 0.000079745 8 1 -0.000024540 -0.000000490 -0.000031600 9 1 -0.000024475 0.000000542 -0.000031666 10 1 0.000043505 0.000002246 0.000079683 11 8 0.000400958 -0.000002861 0.000697549 12 8 0.001500662 -0.000003679 0.001538908 13 16 0.001595583 0.000002189 0.002601201 14 6 -0.000913594 -0.000093055 -0.001501412 15 1 -0.000083961 -0.000013131 -0.000167045 16 1 -0.000078886 -0.000025816 -0.000117133 17 6 -0.000912690 0.000095461 -0.001500152 18 1 -0.000083853 0.000013368 -0.000166885 19 1 -0.000078804 0.000026015 -0.000116979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601201 RMS 0.000645001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002801993 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 4.88618 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890371 0.728401 0.466766 2 6 0 -1.872104 1.416210 -0.084522 3 6 0 -0.739153 0.744799 -0.744145 4 6 0 -0.738838 -0.743583 -0.745041 5 6 0 -1.871356 -1.416267 -0.085967 6 6 0 -2.889965 -0.729559 0.466061 7 1 0 -3.735832 1.228286 0.937884 8 1 0 -1.850704 2.506315 -0.075280 9 1 0 -1.849346 -2.506369 -0.077781 10 1 0 -3.735113 -1.230370 0.936756 11 8 0 3.129023 0.000263 -0.179217 12 8 0 1.450061 -0.002008 1.871050 13 16 0 1.927104 -0.000104 0.550926 14 6 0 0.239598 1.477281 -1.304852 15 1 0 0.253260 2.558197 -1.282544 16 1 0 1.069871 1.067213 -1.863838 17 6 0 0.240084 -1.474973 -1.306874 18 1 0 0.254207 -2.555910 -1.285884 19 1 0 1.070027 -1.063875 -1.865596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472913 0.000000 4 C 2.874770 2.526911 1.488382 0.000000 5 C 2.437931 2.832477 2.526912 1.472914 0.000000 6 C 1.457960 2.437931 2.874774 2.468666 1.346800 7 H 1.089330 2.134037 3.470312 3.962634 3.393848 8 H 2.129719 1.090354 2.187662 3.499523 3.922651 9 H 3.441512 3.922651 3.499523 2.187665 1.090355 10 H 2.184322 3.393847 3.962638 3.470312 2.134037 11 O 6.097589 5.198571 3.979480 3.979173 5.197984 12 O 4.620050 4.107600 3.491364 3.490723 4.106319 13 S 4.872974 4.104110 3.056308 3.056066 4.103590 14 C 3.673712 2.439717 1.344944 2.490574 3.783441 15 H 4.036169 2.693801 2.136158 3.489257 4.662848 16 H 4.607605 3.455861 2.151796 2.793227 4.240201 17 C 4.219053 3.783441 2.490573 1.344946 2.439721 18 H 4.873074 4.662854 3.489258 2.136160 2.693808 19 H 4.933246 4.240186 2.793221 2.151796 3.455863 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441510 2.492703 0.000000 9 H 2.129720 4.305584 5.012685 0.000000 10 H 1.089330 2.458656 4.305582 2.492705 0.000000 11 O 6.097314 7.062733 5.575731 5.574733 7.062310 12 O 4.619432 5.410907 4.579840 4.577757 5.409973 13 S 4.872726 5.807540 4.576691 4.575829 5.807162 14 C 4.219057 4.571204 2.634411 4.662494 5.306082 15 H 4.873071 4.755189 2.426281 5.614466 5.931750 16 H 4.933266 5.565103 3.714796 4.947960 6.017481 17 C 3.673711 5.306077 4.662497 2.634419 4.571203 18 H 4.036172 5.931753 5.614475 2.426293 4.755192 19 H 4.607595 6.017456 4.947945 3.714809 5.565093 11 12 13 14 15 11 O 0.000000 12 O 2.650003 0.000000 13 S 1.406314 1.403674 0.000000 14 C 3.434736 3.706733 2.911057 0.000000 15 H 4.003794 4.234636 3.564866 1.081232 0.000000 16 H 2.866433 3.903481 2.775806 1.081653 1.796605 17 C 3.434225 3.705789 2.910790 2.952255 4.033265 18 H 4.002912 4.233051 3.564352 4.033262 5.114108 19 H 2.866309 3.903141 2.775927 2.731578 3.758519 16 17 18 19 16 H 0.000000 17 C 2.731568 0.000000 18 H 3.758505 1.081233 0.000000 19 H 2.131089 1.081654 1.796607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228914 0.6450838 0.6274823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2097852992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914448131226E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148667 0.000010865 0.000406262 2 6 -0.000248373 -0.000004896 -0.000268978 3 6 -0.000549239 0.000009287 -0.000799367 4 6 -0.000548851 -0.000007838 -0.000799085 5 6 -0.000247901 0.000005404 -0.000269256 6 6 0.000148863 -0.000011290 0.000405952 7 1 0.000042969 -0.000002403 0.000074322 8 1 -0.000024491 -0.000000780 -0.000032298 9 1 -0.000024428 0.000000831 -0.000032354 10 1 0.000042981 0.000002305 0.000074266 11 8 0.000365469 -0.000002908 0.000659911 12 8 0.001453267 -0.000003715 0.001437530 13 16 0.001402042 0.000002525 0.002360735 14 6 -0.000832846 -0.000078181 -0.001354253 15 1 -0.000075264 -0.000010684 -0.000146450 16 1 -0.000072962 -0.000021234 -0.000108912 17 6 -0.000831881 0.000080395 -0.001352977 18 1 -0.000075148 0.000010896 -0.000146291 19 1 -0.000072875 0.000021423 -0.000108760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360735 RMS 0.000592049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002992501 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.13052 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889018 0.728421 0.470718 2 6 0 -1.874416 1.416277 -0.087212 3 6 0 -0.744418 0.744819 -0.751871 4 6 0 -0.744099 -0.743590 -0.752763 5 6 0 -1.873663 -1.416329 -0.088660 6 6 0 -2.888610 -0.729584 0.470011 7 1 0 -3.731694 1.228251 0.946848 8 1 0 -1.853517 2.506391 -0.079119 9 1 0 -1.852151 -2.506439 -0.081627 10 1 0 -3.730972 -1.230347 0.945714 11 8 0 3.131631 0.000241 -0.174462 12 8 0 1.460693 -0.002036 1.881472 13 16 0 1.932037 -0.000093 0.559323 14 6 0 0.231698 1.476601 -1.317761 15 1 0 0.244851 2.557495 -1.298844 16 1 0 1.061695 1.064640 -1.875695 17 6 0 0.232193 -1.474272 -1.319770 18 1 0 0.245812 -2.555183 -1.302165 19 1 0 1.061862 -1.061282 -1.877435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472930 0.000000 4 C 2.874787 2.526974 1.488409 0.000000 5 C 2.437992 2.832606 2.526975 1.472931 0.000000 6 C 1.458005 2.437992 2.874790 2.468663 1.346792 7 H 1.089327 2.134038 3.470327 3.962645 3.393871 8 H 2.129732 1.090345 2.187654 3.499568 3.922783 9 H 3.441584 3.922783 3.499569 2.187657 1.090345 10 H 2.184327 3.393871 3.962649 3.470327 2.134038 11 O 6.098747 5.203198 3.988929 3.988609 5.202596 12 O 4.630743 4.124352 3.514940 3.514286 4.123055 13 S 4.876592 4.112566 3.072057 3.071817 4.112050 14 C 3.673867 2.440001 1.344819 2.490110 3.783157 15 H 4.037078 2.694759 2.136264 3.489038 4.663038 16 H 4.607259 3.455874 2.151118 2.791337 4.238517 17 C 4.218965 3.783156 2.490109 1.344820 2.440004 18 H 4.873636 4.663043 3.489039 2.136267 2.694765 19 H 4.932171 4.238504 2.791333 2.151118 3.455876 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441583 2.492750 0.000000 9 H 2.129734 4.305619 5.012831 0.000000 10 H 1.089327 2.458599 4.305617 2.492751 0.000000 11 O 6.098466 7.061910 5.580463 5.579440 7.061477 12 O 4.630117 5.417380 4.595662 4.593553 5.416436 13 S 4.876348 5.808343 4.584811 4.583957 5.807968 14 C 4.218968 4.571499 2.634923 4.662088 5.306000 15 H 4.873634 4.756357 2.427651 5.614487 5.932366 16 H 4.932188 5.565079 3.715480 4.945886 6.016392 17 C 3.673865 5.305996 4.662090 2.634931 4.571498 18 H 4.037081 5.932368 5.614495 2.427661 4.756360 19 H 4.607250 6.016370 4.945873 3.715492 5.565070 11 12 13 14 15 11 O 0.000000 12 O 2.649321 0.000000 13 S 1.406224 1.403655 0.000000 14 C 3.449113 3.732544 2.931761 0.000000 15 H 4.017123 4.259563 3.583383 1.081140 0.000000 16 H 2.883015 3.925978 2.796509 1.081618 1.796832 17 C 3.448573 3.731574 2.931495 2.950873 4.031841 18 H 4.016199 4.257938 3.582872 4.031838 5.112679 19 H 2.882862 3.925615 2.796625 2.728233 3.754706 16 17 18 19 16 H 0.000000 17 C 2.728223 0.000000 18 H 3.754693 1.081140 0.000000 19 H 2.125923 1.081619 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111867 0.6420564 0.6262651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9013402206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940912032581E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146491 0.000011385 0.000374157 2 6 -0.000237561 -0.000007095 -0.000261334 3 6 -0.000516151 0.000007979 -0.000750136 4 6 -0.000515762 -0.000006610 -0.000749834 5 6 -0.000237097 0.000007588 -0.000261556 6 6 0.000146684 -0.000011762 0.000373883 7 1 0.000041803 -0.000002422 0.000068520 8 1 -0.000023960 -0.000001045 -0.000031905 9 1 -0.000023897 0.000001095 -0.000031951 10 1 0.000041815 0.000002333 0.000068470 11 8 0.000329966 -0.000002945 0.000615167 12 8 0.001397679 -0.000003751 0.001341836 13 16 0.001247060 0.000002830 0.002158426 14 6 -0.000763262 -0.000064575 -0.001226848 15 1 -0.000068130 -0.000008620 -0.000129345 16 1 -0.000067760 -0.000017317 -0.000101480 17 6 -0.000762246 0.000066622 -0.001225556 18 1 -0.000068005 0.000008811 -0.000129184 19 1 -0.000067668 0.000017498 -0.000101330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158426 RMS 0.000545378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003242939 at pt 72 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.37488 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887605 0.728439 0.474651 2 6 0 -1.876782 1.416335 -0.090029 3 6 0 -0.749757 0.744837 -0.759707 4 6 0 -0.749434 -0.743593 -0.760596 5 6 0 -1.876024 -1.416382 -0.091480 6 6 0 -2.887195 -0.729605 0.473941 7 1 0 -3.727435 1.228220 0.955828 8 1 0 -1.856455 2.506461 -0.083176 9 1 0 -1.855082 -2.506502 -0.085690 10 1 0 -3.726710 -1.230328 0.954686 11 8 0 3.134167 0.000217 -0.169693 12 8 0 1.471726 -0.002066 1.892029 13 16 0 1.936824 -0.000081 0.567655 14 6 0 0.223835 1.476000 -1.330456 15 1 0 0.236567 2.556862 -1.314494 16 1 0 1.053443 1.062349 -1.887655 17 6 0 0.224341 -1.473650 -1.332451 18 1 0 0.237544 -2.554525 -1.317794 19 1 0 1.053621 -1.058969 -1.889376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472944 0.000000 4 C 2.874803 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527028 1.472945 0.000000 6 C 1.458045 2.438044 2.874806 2.468664 1.346785 7 H 1.089323 2.134038 3.470344 3.962657 3.393890 8 H 2.129742 1.090337 2.187646 3.499606 3.922900 9 H 3.441647 3.922900 3.499607 2.187648 1.090337 10 H 2.184330 3.393890 3.962660 3.470343 2.134038 11 O 6.099773 5.207816 3.998430 3.998097 5.207196 12 O 4.641807 4.141609 3.539005 3.538338 4.140293 13 S 4.880011 4.120968 3.087800 3.087562 4.120458 14 C 3.674006 2.440248 1.344707 2.489697 3.782902 15 H 4.037898 2.695618 2.136365 3.488840 4.663204 16 H 4.606935 3.455862 2.150491 2.789633 4.236995 17 C 4.218890 3.782902 2.489696 1.344708 2.440251 18 H 4.874143 4.663208 3.488841 2.136368 2.695624 19 H 4.931199 4.236985 2.789631 2.150491 3.455864 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441646 2.492788 0.000000 9 H 2.129743 4.305649 5.012964 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 O 6.099485 7.060904 5.585253 5.584201 7.060461 12 O 4.641173 5.424145 4.612043 4.609905 5.423189 13 S 4.879769 5.808892 4.592962 4.592118 5.808521 14 C 4.218893 4.571764 2.635368 4.661723 5.305930 15 H 4.874142 4.757411 2.428873 5.614500 5.932921 16 H 4.931214 5.565043 3.716061 4.944016 6.015408 17 C 3.674005 5.305926 4.661725 2.635374 4.571763 18 H 4.037900 5.932923 5.614507 2.428882 4.757413 19 H 4.606928 6.015390 4.944006 3.716072 5.565036 11 12 13 14 15 11 O 0.000000 12 O 2.648474 0.000000 13 S 1.406170 1.403669 0.000000 14 C 3.463429 3.758500 2.952282 0.000000 15 H 4.030272 4.284334 3.601571 1.081054 0.000000 16 H 2.899816 3.948918 2.817387 1.081586 1.797045 17 C 3.462857 3.757499 2.952017 2.949651 4.030570 18 H 4.029302 4.282665 3.601063 4.030568 5.111388 19 H 2.899630 3.948528 2.817497 2.725254 3.751307 16 17 18 19 16 H 0.000000 17 C 2.725243 0.000000 18 H 3.751294 1.081055 0.000000 19 H 2.121319 1.081587 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996033 0.6390416 0.6250322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5935455179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000313 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965351970854E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141121 0.000011648 0.000340913 2 6 -0.000225411 -0.000008788 -0.000249757 3 6 -0.000483502 0.000007057 -0.000700589 4 6 -0.000483111 -0.000005761 -0.000700261 5 6 -0.000224943 0.000009262 -0.000249928 6 6 0.000141309 -0.000011976 0.000340673 7 1 0.000040111 -0.000002411 0.000062577 8 1 -0.000023040 -0.000001257 -0.000030692 9 1 -0.000022980 0.000001305 -0.000030730 10 1 0.000040120 0.000002330 0.000062531 11 8 0.000295042 -0.000002978 0.000566179 12 8 0.001337196 -0.000003790 0.001252439 13 16 0.001123961 0.000003115 0.001988071 14 6 -0.000703141 -0.000052928 -0.001116567 15 1 -0.000062200 -0.000006942 -0.000115120 16 1 -0.000063235 -0.000014066 -0.000094830 17 6 -0.000702084 0.000054825 -0.001115268 18 1 -0.000062070 0.000007114 -0.000114958 19 1 -0.000063141 0.000014239 -0.000094683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988071 RMS 0.000504118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003511460 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 5.61923 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886164 0.728455 0.478518 2 6 0 -1.879184 1.416385 -0.092928 3 6 0 -0.755148 0.744852 -0.767605 4 6 0 -0.754819 -0.743594 -0.768490 5 6 0 -1.878420 -1.416426 -0.094380 6 6 0 -2.885752 -0.729625 0.477805 7 1 0 -3.723112 1.228192 0.964725 8 1 0 -1.859475 2.506522 -0.087356 9 1 0 -1.858092 -2.506557 -0.089875 10 1 0 -3.722385 -1.230311 0.963577 11 8 0 3.136608 0.000191 -0.164979 12 8 0 1.483100 -0.002100 1.902702 13 16 0 1.941520 -0.000067 0.575964 14 6 0 0.215990 1.475476 -1.342972 15 1 0 0.228359 2.556298 -1.329602 16 1 0 1.045096 1.060313 -1.899734 17 6 0 0.216508 -1.473103 -1.344951 18 1 0 0.229354 -2.553936 -1.332881 19 1 0 1.045288 -1.056911 -1.901433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472957 0.000000 4 C 2.874820 2.527071 1.488447 0.000000 5 C 2.438088 2.832811 2.527073 1.472958 0.000000 6 C 1.458080 2.438088 2.874822 2.468668 1.346777 7 H 1.089319 2.134038 3.470360 3.962668 3.393906 8 H 2.129748 1.090329 2.187637 3.499637 3.923000 9 H 3.441701 3.923000 3.499638 2.187640 1.090330 10 H 2.184333 3.393906 3.962671 3.470360 2.134038 11 O 6.100676 5.212386 4.007922 4.007574 5.211746 12 O 4.653223 4.159278 3.563457 3.562775 4.157941 13 S 4.883316 4.129350 3.103562 3.103327 4.128847 14 C 3.674129 2.440462 1.344606 2.489332 3.782675 15 H 4.038634 2.696387 2.136460 3.488664 4.663350 16 H 4.606628 3.455828 2.149909 2.788098 4.235621 17 C 4.218824 3.782675 2.489331 1.344607 2.440464 18 H 4.874599 4.663354 3.488665 2.136463 2.696392 19 H 4.930316 4.235613 2.788097 2.149910 3.455830 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441700 2.492820 0.000000 9 H 2.129750 4.305674 5.013080 0.000000 10 H 1.089319 2.458503 4.305673 2.492821 0.000000 11 O 6.100379 7.059744 5.590041 5.588958 7.059289 12 O 4.652579 5.431212 4.628857 4.626687 5.430243 13 S 4.883078 5.809287 4.601146 4.600314 5.808921 14 C 4.218827 4.571995 2.635750 4.661400 5.305869 15 H 4.874597 4.758354 2.429959 5.614508 5.933419 16 H 4.930328 5.564991 3.716553 4.942333 6.014515 17 C 3.674128 5.305866 4.661402 2.635756 4.571994 18 H 4.038636 5.933420 5.614515 2.429967 4.758356 19 H 4.606622 6.014499 4.942325 3.716562 5.564985 11 12 13 14 15 11 O 0.000000 12 O 2.647527 0.000000 13 S 1.406141 1.403705 0.000000 14 C 3.477663 3.784600 2.972708 0.000000 15 H 4.043259 4.309010 3.619545 1.080976 0.000000 16 H 2.916789 3.972290 2.838496 1.081555 1.797242 17 C 3.477056 3.783564 2.972443 2.948580 4.029448 18 H 4.042238 4.307289 3.619040 4.029447 5.110236 19 H 2.916566 3.971870 2.838600 2.722609 3.748286 16 17 18 19 16 H 0.000000 17 C 2.722598 0.000000 18 H 3.748274 1.080977 0.000000 19 H 2.117225 1.081556 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881453 0.6360366 0.6237807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2864813455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987973549803E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133290 0.000011631 0.000307709 2 6 -0.000212406 -0.000009981 -0.000235696 3 6 -0.000452011 0.000006408 -0.000652094 4 6 -0.000451621 -0.000005178 -0.000651764 5 6 -0.000211958 0.000010435 -0.000235821 6 6 0.000133479 -0.000011918 0.000307506 7 1 0.000038028 -0.000002371 0.000056710 8 1 -0.000021851 -0.000001402 -0.000028932 9 1 -0.000021783 0.000001447 -0.000028962 10 1 0.000038039 0.000002297 0.000056673 11 8 0.000261365 -0.000003008 0.000515531 12 8 0.001274767 -0.000003835 0.001169782 13 16 0.001026444 0.000003384 0.001843904 14 6 -0.000651007 -0.000043321 -0.001020936 15 1 -0.000057218 -0.000005602 -0.000103241 16 1 -0.000059330 -0.000011411 -0.000088915 17 6 -0.000649914 0.000045091 -0.001019611 18 1 -0.000057084 0.000005759 -0.000103079 19 1 -0.000059228 0.000011575 -0.000088765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843904 RMS 0.000467561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003766101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 5.86359 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884723 0.728469 0.482277 2 6 0 -1.881605 1.416427 -0.095870 3 6 0 -0.760571 0.744865 -0.775522 4 6 0 -0.760237 -0.743593 -0.776403 5 6 0 -1.880836 -1.416462 -0.097324 6 6 0 -2.884309 -0.729642 0.481562 7 1 0 -3.718780 1.228166 0.973459 8 1 0 -1.862533 2.506575 -0.091575 9 1 0 -1.861141 -2.506603 -0.094098 10 1 0 -3.718050 -1.230297 0.972305 11 8 0 3.138932 0.000163 -0.160377 12 8 0 1.494765 -0.002136 1.913477 13 16 0 1.946175 -0.000050 0.584286 14 6 0 0.208144 1.475021 -1.355339 15 1 0 0.220192 2.555799 -1.344262 16 1 0 1.036637 1.058504 -1.911947 17 6 0 0.208675 -1.472626 -1.357301 18 1 0 0.221207 -2.553413 -1.347516 19 1 0 1.036843 -1.055080 -1.913624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472969 0.000000 4 C 2.874836 2.527109 1.488459 0.000000 5 C 2.438126 2.832890 2.527110 1.472971 0.000000 6 C 1.458111 2.438126 2.874838 2.468673 1.346769 7 H 1.089315 2.134038 3.470377 3.962679 3.393917 8 H 2.129752 1.090323 2.187630 3.499662 3.923084 9 H 3.441747 3.923084 3.499663 2.187632 1.090324 10 H 2.184336 3.393918 3.962682 3.470377 2.134038 11 O 6.101464 5.216873 4.017351 4.016987 5.216213 12 O 4.664980 4.177280 3.588212 3.587513 4.175921 13 S 4.886586 4.137743 3.119367 3.119134 4.137248 14 C 3.674234 2.440644 1.344515 2.489011 3.782474 15 H 4.039292 2.697073 2.136549 3.488509 4.663479 16 H 4.606332 3.455775 2.149369 2.786713 4.234379 17 C 4.218765 3.782474 2.489011 1.344516 2.440646 18 H 4.875007 4.663483 3.488511 2.136552 2.697077 19 H 4.929510 4.234373 2.786714 2.149371 3.455777 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492846 0.000000 9 H 2.129753 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305693 2.492847 0.000000 11 O 6.101158 7.058456 5.594774 5.593657 7.057989 12 O 4.664325 5.438596 4.646000 4.643793 5.437612 13 S 4.886351 5.809620 4.609361 4.608542 5.809260 14 C 4.218768 4.572195 2.636077 4.661115 5.305814 15 H 4.875006 4.759196 2.430924 5.614515 5.933865 16 H 4.929520 5.564921 3.716967 4.940818 6.013698 17 C 3.674233 5.305811 4.661117 2.636082 4.572194 18 H 4.039294 5.933866 5.614520 2.430930 4.759197 19 H 4.606328 6.013686 4.940813 3.716976 5.564916 11 12 13 14 15 11 O 0.000000 12 O 2.646538 0.000000 13 S 1.406128 1.403753 0.000000 14 C 3.491799 3.810845 2.993114 0.000000 15 H 4.056095 4.333640 3.637400 1.080903 0.000000 16 H 2.933894 3.996087 2.859891 1.081527 1.797426 17 C 3.491152 3.809771 2.992849 2.947647 4.028463 18 H 4.055018 4.331863 3.636899 4.028462 5.109213 19 H 2.933631 3.995633 2.859987 2.720264 3.745603 16 17 18 19 16 H 0.000000 17 C 2.720252 0.000000 18 H 3.745591 1.080904 0.000000 19 H 2.113585 1.081528 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768166 0.6330384 0.6225079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9801920658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100896270773E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.52D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123800 0.000011378 0.000275585 2 6 -0.000199154 -0.000010729 -0.000220469 3 6 -0.000422155 0.000005996 -0.000605739 4 6 -0.000421767 -0.000004831 -0.000605389 5 6 -0.000198699 0.000011165 -0.000220541 6 6 0.000123982 -0.000011629 0.000275407 7 1 0.000035687 -0.000002303 0.000051080 8 1 -0.000020488 -0.000001479 -0.000026865 9 1 -0.000020424 0.000001521 -0.000026888 10 1 0.000035702 0.000002236 0.000051050 11 8 0.000229438 -0.000003041 0.000465503 12 8 0.001212911 -0.000003892 0.001093962 13 16 0.000948981 0.000003653 0.001720919 14 6 -0.000605651 -0.000035574 -0.000937740 15 1 -0.000052991 -0.000004543 -0.000093266 16 1 -0.000055954 -0.000009260 -0.000083636 17 6 -0.000604518 0.000037228 -0.000936390 18 1 -0.000052849 0.000004690 -0.000093100 19 1 -0.000055851 0.000009414 -0.000083485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720919 RMS 0.000435143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003987594 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.10795 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883308 0.728481 0.485896 2 6 0 -1.884033 1.416463 -0.098825 3 6 0 -0.766013 0.744877 -0.783425 4 6 0 -0.765673 -0.743590 -0.784301 5 6 0 -1.883258 -1.416492 -0.100279 6 6 0 -2.882891 -0.729658 0.485179 7 1 0 -3.714484 1.228143 0.981964 8 1 0 -1.865596 2.506620 -0.095766 9 1 0 -1.864194 -2.506641 -0.098292 10 1 0 -3.713750 -1.230284 0.980805 11 8 0 3.141125 0.000132 -0.155931 12 8 0 1.506683 -0.002176 1.924342 13 16 0 1.950827 -0.000031 0.592649 14 6 0 0.200282 1.474627 -1.367581 15 1 0 0.212038 2.555360 -1.358547 16 1 0 1.028049 1.056896 -1.924308 17 6 0 0.200829 -1.472211 -1.369525 18 1 0 0.213076 -2.552949 -1.361775 19 1 0 1.028272 -1.053449 -1.925960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468680 1.472982 0.000000 4 C 2.874851 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527141 1.472983 0.000000 6 C 1.458138 2.438157 2.874853 2.468680 1.346762 7 H 1.089311 2.134038 3.470393 3.962689 3.393925 8 H 2.129753 1.090317 2.187623 3.499682 3.923154 9 H 3.441784 3.923154 3.499683 2.187625 1.090318 10 H 2.184337 3.393926 3.962691 3.470393 2.134038 11 O 6.102149 5.221252 4.026676 4.026294 5.220569 12 O 4.677072 4.195557 3.613203 3.612484 4.194172 13 S 4.889886 4.146172 3.135232 3.135003 4.145686 14 C 3.674322 2.440799 1.344433 2.488729 3.782296 15 H 4.039880 2.697685 2.136633 3.488374 4.663594 16 H 4.606045 3.455706 2.148867 2.785463 4.233254 17 C 4.218712 3.782296 2.488729 1.344434 2.440801 18 H 4.875373 4.663598 3.488375 2.136635 2.697688 19 H 4.928771 4.233251 2.785466 2.148869 3.455708 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441784 2.492868 0.000000 9 H 2.129754 4.305710 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 O 6.101834 7.057066 5.599407 5.598254 7.056586 12 O 4.676406 5.446314 4.663385 4.661137 5.445313 13 S 4.889655 5.809967 4.617607 4.616804 5.809614 14 C 4.218714 4.572364 2.636357 4.660864 5.305762 15 H 4.875372 4.759945 2.431781 5.614520 5.934264 16 H 4.928778 5.564833 3.717317 4.939453 6.012947 17 C 3.674322 5.305760 4.660865 2.636361 4.572363 18 H 4.039881 5.934264 5.614525 2.431786 4.759946 19 H 4.606043 6.012938 4.939451 3.717324 5.564830 11 12 13 14 15 11 O 0.000000 12 O 2.645551 0.000000 13 S 1.406123 1.403807 0.000000 14 C 3.505822 3.837237 3.013557 0.000000 15 H 4.068787 4.358264 3.655212 1.080835 0.000000 16 H 2.951101 4.020302 2.881612 1.081500 1.797597 17 C 3.505131 3.836120 3.013293 2.946838 4.027601 18 H 4.067647 4.356423 3.654715 4.027601 5.108311 19 H 2.950793 4.019810 2.881698 2.718183 3.743220 16 17 18 19 16 H 0.000000 17 C 2.718172 0.000000 18 H 3.743208 1.080836 0.000000 19 H 2.110345 1.081501 1.797596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656222 0.6300440 0.6212111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6747115833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102848971939E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113376 0.000010949 0.000245325 2 6 -0.000186153 -0.000011112 -0.000205155 3 6 -0.000394301 0.000005745 -0.000562270 4 6 -0.000393908 -0.000004638 -0.000561896 5 6 -0.000185694 0.000011525 -0.000205184 6 6 0.000113559 -0.000011164 0.000245180 7 1 0.000033218 -0.000002217 0.000045816 8 1 -0.000019055 -0.000001496 -0.000024686 9 1 -0.000018992 0.000001536 -0.000024702 10 1 0.000033230 0.000002158 0.000045786 11 8 0.000199792 -0.000003086 0.000417865 12 8 0.001153583 -0.000003961 0.001025003 13 16 0.000886771 0.000003931 0.001614861 14 6 -0.000566031 -0.000029404 -0.000865110 15 1 -0.000049361 -0.000003710 -0.000084810 16 1 -0.000053031 -0.000007516 -0.000078898 17 6 -0.000564863 0.000030953 -0.000863736 18 1 -0.000049215 0.000003843 -0.000084641 19 1 -0.000052923 0.000007666 -0.000078747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614861 RMS 0.000406397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004162212 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.35231 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881939 0.728491 0.489352 2 6 0 -1.886461 1.416492 -0.101770 3 6 0 -0.771462 0.744887 -0.791288 4 6 0 -0.771116 -0.743585 -0.792159 5 6 0 -1.885679 -1.416515 -0.103225 6 6 0 -2.881519 -0.729671 0.488633 7 1 0 -3.710261 1.228121 0.990193 8 1 0 -1.868639 2.506656 -0.099882 9 1 0 -1.867226 -2.506671 -0.102410 10 1 0 -3.709524 -1.230273 0.989028 11 8 0 3.143175 0.000098 -0.151671 12 8 0 1.518826 -0.002220 1.935288 13 16 0 1.955506 -0.000009 0.601071 14 6 0 0.192397 1.474288 -1.379717 15 1 0 0.203879 2.554975 -1.372515 16 1 0 1.019324 1.055466 -1.936822 17 6 0 0.192960 -1.471849 -1.381641 18 1 0 0.204941 -2.552539 -1.375713 19 1 0 1.019565 -1.051994 -1.938448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874865 2.527165 1.488473 0.000000 5 C 2.438182 2.833007 2.527166 1.472995 0.000000 6 C 1.458163 2.438182 2.874867 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962698 3.393930 8 H 2.129752 1.090311 2.187618 3.499696 3.923209 9 H 3.441816 3.923210 3.499697 2.187620 1.090312 10 H 2.184337 3.393931 3.962700 3.470408 2.134037 11 O 6.102742 5.225505 4.035865 4.035464 5.224797 12 O 4.689499 4.214063 3.638379 3.637640 4.212649 13 S 4.893267 4.154656 3.151173 3.150947 4.154181 14 C 3.674394 2.440930 1.344358 2.488482 3.782139 15 H 4.040403 2.698231 2.136710 3.488255 4.663697 16 H 4.605767 3.455624 2.148400 2.784334 4.232234 17 C 4.218663 3.782139 2.488483 1.344359 2.440931 18 H 4.875700 4.663700 3.488257 2.136712 2.698234 19 H 4.928090 4.232233 2.784338 2.148403 3.455627 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492887 0.000000 9 H 2.129753 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305719 2.492887 0.000000 11 O 6.102417 7.055599 5.603909 5.602717 7.055104 12 O 4.688820 5.454383 4.680950 4.678657 5.453363 13 S 4.893042 5.810390 4.625883 4.625097 5.810045 14 C 4.218664 4.572506 2.636595 4.660643 5.305713 15 H 4.875700 4.760611 2.432542 5.614525 5.934619 16 H 4.928095 5.564728 3.717612 4.938224 6.012254 17 C 3.674394 5.305711 4.660644 2.636599 4.572506 18 H 4.040404 5.934620 5.614529 2.432546 4.760611 19 H 4.605765 6.012248 4.938223 3.717618 5.564727 11 12 13 14 15 11 O 0.000000 12 O 2.644600 0.000000 13 S 1.406122 1.403862 0.000000 14 C 3.519720 3.863774 3.034078 0.000000 15 H 4.081338 4.382909 3.673035 1.080771 0.000000 16 H 2.968385 4.044927 2.903682 1.081474 1.797754 17 C 3.518980 3.862609 3.033815 2.946138 4.026849 18 H 4.080129 4.380998 3.672542 4.026849 5.107515 19 H 2.968028 4.044393 2.903759 2.716338 3.741103 16 17 18 19 16 H 0.000000 17 C 2.716326 0.000000 18 H 3.741091 1.080773 0.000000 19 H 2.107461 1.081475 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545682 0.6270512 0.6198880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3700803396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000323 0.000001 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104671133982E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.78D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102616 0.000010387 0.000217426 2 6 -0.000173770 -0.000011211 -0.000190445 3 6 -0.000368693 0.000005609 -0.000522235 4 6 -0.000368300 -0.000004559 -0.000521842 5 6 -0.000173308 0.000011605 -0.000190434 6 6 0.000102796 -0.000010569 0.000217309 7 1 0.000030733 -0.000002117 0.000040997 8 1 -0.000017635 -0.000001469 -0.000022543 9 1 -0.000017572 0.000001506 -0.000022552 10 1 0.000030745 0.000002063 0.000040973 11 8 0.000172715 -0.000003144 0.000373897 12 8 0.001098168 -0.000004046 0.000962640 13 16 0.000836013 0.000004223 0.001522414 14 6 -0.000531273 -0.000024519 -0.000801449 15 1 -0.000046221 -0.000003048 -0.000077592 16 1 -0.000050491 -0.000006105 -0.000074622 17 6 -0.000530073 0.000025974 -0.000800050 18 1 -0.000046071 0.000003173 -0.000077421 19 1 -0.000050380 0.000006248 -0.000074469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522414 RMS 0.000380924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004291359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.59667 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880633 0.728500 0.492629 2 6 0 -1.888881 1.416516 -0.104692 3 6 0 -0.776911 0.744896 -0.799094 4 6 0 -0.776559 -0.743579 -0.799959 5 6 0 -1.888092 -1.416532 -0.106147 6 6 0 -2.880210 -0.729684 0.491908 7 1 0 -3.706141 1.228101 0.998114 8 1 0 -1.871645 2.506685 -0.103890 9 1 0 -1.870220 -2.506693 -0.106420 10 1 0 -3.705400 -1.230263 0.996943 11 8 0 3.145078 0.000061 -0.147614 12 8 0 1.531177 -0.002268 1.946305 13 16 0 1.960233 0.000017 0.609564 14 6 0 0.184482 1.473998 -1.391757 15 1 0 0.195702 2.554637 -1.386206 16 1 0 1.010456 1.054193 -1.949490 17 6 0 0.185063 -1.471536 -1.393658 18 1 0 0.196792 -2.552177 -1.389371 19 1 0 1.010717 -1.050698 -1.951087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468696 1.473005 0.000000 4 C 2.874879 2.527185 1.488475 0.000000 5 C 2.438203 2.833048 2.527186 1.473007 0.000000 6 C 1.458184 2.438203 2.874880 2.468696 1.346747 7 H 1.089302 2.134037 3.470422 3.962706 3.393932 8 H 2.129750 1.090306 2.187613 3.499706 3.923252 9 H 3.441841 3.923253 3.499707 2.187615 1.090307 10 H 2.184337 3.393933 3.962708 3.470422 2.134037 11 O 6.103255 5.229621 4.044898 4.044476 5.228887 12 O 4.702261 4.232769 3.663705 3.662942 4.231323 13 S 4.896769 4.163209 3.167194 3.166973 4.162747 14 C 3.674453 2.441039 1.344289 2.488266 3.781999 15 H 4.040870 2.698719 2.136782 3.488152 4.663789 16 H 4.605496 3.455533 2.147965 2.783312 4.231309 17 C 4.218617 3.781999 2.488267 1.344290 2.441041 18 H 4.875993 4.663792 3.488154 2.136784 2.698721 19 H 4.927463 4.231310 2.783318 2.147969 3.455537 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129751 4.305727 5.013379 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 O 6.102918 7.054075 5.608260 5.607024 7.053564 12 O 4.701567 5.462817 4.698653 4.696309 5.461776 13 S 4.896549 5.810935 4.634187 4.633422 5.810598 14 C 4.218618 4.572624 2.636797 4.660449 5.305666 15 H 4.875993 4.761203 2.433219 5.614529 5.934936 16 H 4.927466 5.564611 3.717859 4.937115 6.011614 17 C 3.674452 5.305665 4.660450 2.636800 4.572624 18 H 4.040870 5.934936 5.614533 2.433222 4.761203 19 H 4.605495 6.011610 4.937116 3.717864 5.564610 11 12 13 14 15 11 O 0.000000 12 O 2.643705 0.000000 13 S 1.406120 1.403913 0.000000 14 C 3.533485 3.890450 3.054701 0.000000 15 H 4.093750 4.407594 3.690901 1.080712 0.000000 16 H 2.985727 4.069948 2.926110 1.081450 1.797900 17 C 3.532693 3.889232 3.054439 2.945534 4.026194 18 H 4.092466 4.405605 3.690415 4.026194 5.106815 19 H 2.985315 4.069366 2.926177 2.714701 3.739222 16 17 18 19 16 H 0.000000 17 C 2.714688 0.000000 18 H 3.739210 1.080713 0.000000 19 H 2.104891 1.081452 1.797899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436616 0.6240586 0.6185364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0663552227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000328 0.000001 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106377160818E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092015 0.000009739 0.000192185 2 6 -0.000162299 -0.000011103 -0.000176846 3 6 -0.000345442 0.000005552 -0.000485882 4 6 -0.000345048 -0.000004548 -0.000485471 5 6 -0.000161833 0.000011478 -0.000176795 6 6 0.000092193 -0.000009894 0.000192093 7 1 0.000028324 -0.000002009 0.000036667 8 1 -0.000016284 -0.000001414 -0.000020527 9 1 -0.000016220 0.000001448 -0.000020531 10 1 0.000028337 0.000001961 0.000036647 11 8 0.000148366 -0.000003215 0.000334363 12 8 0.001047476 -0.000004146 0.000906520 13 16 0.000793753 0.000004531 0.001440989 14 6 -0.000500673 -0.000020664 -0.000745464 15 1 -0.000043480 -0.000002526 -0.000071389 16 1 -0.000048268 -0.000004962 -0.000070731 17 6 -0.000499439 0.000022032 -0.000744037 18 1 -0.000043326 0.000002640 -0.000071214 19 1 -0.000048153 0.000005099 -0.000070577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440989 RMS 0.000358371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004378483 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.84103 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879401 0.728508 0.495719 2 6 0 -1.891293 1.416534 -0.107582 3 6 0 -0.782355 0.744903 -0.806830 4 6 0 -0.781995 -0.743571 -0.807689 5 6 0 -1.890496 -1.416544 -0.109035 6 6 0 -2.878975 -0.729694 0.494997 7 1 0 -3.702143 1.228082 1.005710 8 1 0 -1.874602 2.506708 -0.107775 9 1 0 -1.873164 -2.506708 -0.110305 10 1 0 -3.701398 -1.230255 1.004535 11 8 0 3.146834 0.000021 -0.143764 12 8 0 1.543723 -0.002320 1.957385 13 16 0 1.965020 0.000046 0.618129 14 6 0 0.176534 1.473749 -1.403706 15 1 0 0.187503 2.554342 -1.399648 16 1 0 1.001446 1.053061 -1.962301 17 6 0 0.177135 -1.471265 -1.405583 18 1 0 0.188622 -2.551858 -1.402779 19 1 0 1.001729 -1.049540 -1.963868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473017 0.000000 4 C 2.874891 2.527201 1.488475 0.000000 5 C 2.438219 2.833079 2.527202 1.473018 0.000000 6 C 1.458203 2.438220 2.874893 2.468706 1.346740 7 H 1.089297 2.134037 3.470436 3.962713 3.393931 8 H 2.129746 1.090301 2.187610 3.499712 3.923284 9 H 3.441860 3.923285 3.499713 2.187612 1.090302 10 H 2.184336 3.393932 3.962715 3.470437 2.134036 11 O 6.103699 5.233597 4.053767 4.053322 5.232834 12 O 4.715358 4.251655 3.689155 3.688367 4.250174 13 S 4.900414 4.171839 3.183299 3.183083 4.171390 14 C 3.674499 2.441131 1.344227 2.488076 3.781875 15 H 4.041285 2.699154 2.136849 3.488061 4.663871 16 H 4.605234 3.455436 2.147562 2.782387 4.230470 17 C 4.218574 3.781876 2.488077 1.344227 2.441132 18 H 4.876255 4.663874 3.488063 2.136851 2.699156 19 H 4.926885 4.230473 2.782395 2.147566 3.455439 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305730 5.013417 0.000000 10 H 1.089298 2.458337 4.305729 2.492918 0.000000 11 O 6.103349 7.052511 5.612450 5.611167 7.051982 12 O 4.714648 5.471625 4.716466 4.714066 5.470561 13 S 4.900201 5.811629 4.642520 4.641777 5.811303 14 C 4.218575 4.572721 2.636969 4.660278 5.305622 15 H 4.876255 4.761729 2.433821 5.614533 5.935219 16 H 4.926886 5.564484 3.718066 4.936115 6.011023 17 C 3.674499 5.305620 4.660279 2.636971 4.572721 18 H 4.041286 5.935219 5.614536 2.433823 4.761728 19 H 4.605235 6.011021 4.936118 3.718070 5.564484 11 12 13 14 15 11 O 0.000000 12 O 2.642877 0.000000 13 S 1.406117 1.403960 0.000000 14 C 3.547112 3.917259 3.075435 0.000000 15 H 4.106025 4.432327 3.708830 1.080656 0.000000 16 H 3.003108 4.095343 2.948887 1.081428 1.798034 17 C 3.546263 3.915982 3.075175 2.945014 4.025624 18 H 4.104658 4.430253 3.708352 4.025625 5.106201 19 H 3.002637 4.094710 2.948943 2.713248 3.737549 16 17 18 19 16 H 0.000000 17 C 2.713235 0.000000 18 H 3.737538 1.080658 0.000000 19 H 2.102602 1.081429 1.798033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329103 0.6210652 0.6171546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7636128881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000333 0.000001 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107980188815E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081941 0.000009075 0.000169702 2 6 -0.000151914 -0.000010855 -0.000164601 3 6 -0.000324547 0.000005540 -0.000453245 4 6 -0.000324153 -0.000004581 -0.000452813 5 6 -0.000151443 0.000011214 -0.000164516 6 6 0.000082119 -0.000009204 0.000169636 7 1 0.000026050 -0.000001899 0.000032827 8 1 -0.000015044 -0.000001341 -0.000018707 9 1 -0.000014979 0.000001374 -0.000018705 10 1 0.000026063 0.000001856 0.000032810 11 8 0.000126757 -0.000003302 0.000299573 12 8 0.001001838 -0.000004264 0.000856121 13 16 0.000757796 0.000004862 0.001368711 14 6 -0.000473630 -0.000017635 -0.000696115 15 1 -0.000041070 -0.000002106 -0.000066012 16 1 -0.000046315 -0.000004032 -0.000067166 17 6 -0.000472361 0.000018925 -0.000694658 18 1 -0.000040911 0.000002212 -0.000065833 19 1 -0.000046195 0.000004163 -0.000067010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368711 RMS 0.000338416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004435202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.08539 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878252 0.728515 0.498621 2 6 0 -1.893696 1.416548 -0.110437 3 6 0 -0.787792 0.744909 -0.814491 4 6 0 -0.787425 -0.743562 -0.815343 5 6 0 -1.892890 -1.416552 -0.111889 6 6 0 -2.877823 -0.729704 0.497898 7 1 0 -3.698279 1.228064 1.012980 8 1 0 -1.877509 2.506724 -0.111532 9 1 0 -1.876057 -2.506718 -0.114061 10 1 0 -3.697530 -1.230247 1.011800 11 8 0 3.148445 -0.000023 -0.140118 12 8 0 1.556458 -0.002377 1.968520 13 16 0 1.969871 0.000079 0.626766 14 6 0 0.168556 1.473537 -1.415567 15 1 0 0.179280 2.554084 -1.412863 16 1 0 0.992300 1.052053 -1.975244 17 6 0 0.169178 -1.471030 -1.417417 18 1 0 0.180432 -2.551576 -1.415956 19 1 0 0.992607 -1.048507 -1.976777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473029 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527214 1.473030 0.000000 6 C 1.458219 2.438232 2.874905 2.468716 1.346734 7 H 1.089292 2.134037 3.470450 3.962719 3.393929 8 H 2.129742 1.090297 2.187608 3.499713 3.923307 9 H 3.441875 3.923308 3.499715 2.187610 1.090298 10 H 2.184334 3.393930 3.962721 3.470450 2.134036 11 O 6.104083 5.237436 4.062470 4.062001 5.236641 12 O 4.728790 4.270710 3.714713 3.713897 4.269191 13 S 4.904216 4.180550 3.199484 3.199275 4.180117 14 C 3.674536 2.441207 1.344169 2.487910 3.781766 15 H 4.041655 2.699543 2.136911 3.487982 4.663944 16 H 4.604982 3.455334 2.147187 2.781551 4.229708 17 C 4.218534 3.781766 2.487910 1.344170 2.441208 18 H 4.876490 4.663947 3.487984 2.136913 2.699544 19 H 4.926353 4.229712 2.781559 2.147192 3.455338 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305730 5.013443 0.000000 10 H 1.089293 2.458311 4.305729 2.492931 0.000000 11 O 6.103720 7.050919 5.616477 5.615142 7.050371 12 O 4.728063 5.480812 4.734378 4.731915 5.479723 13 S 4.904011 5.812490 4.650880 4.650163 5.812176 14 C 4.218535 4.572801 2.637113 4.660127 5.305580 15 H 4.876490 4.762196 2.434355 5.614536 5.935470 16 H 4.926352 5.564350 3.718238 4.935213 6.010477 17 C 3.674535 5.305578 4.660128 2.637115 4.572800 18 H 4.041655 5.935470 5.614539 2.434356 4.762195 19 H 4.604984 6.010477 4.935218 3.718242 5.564351 11 12 13 14 15 11 O 0.000000 12 O 2.642117 0.000000 13 S 1.406111 1.404001 0.000000 14 C 3.560602 3.944190 3.096277 0.000000 15 H 4.118165 4.457113 3.726827 1.080604 0.000000 16 H 3.020515 4.121088 2.971994 1.081407 1.798157 17 C 3.559689 3.942848 3.096020 2.944567 4.025129 18 H 4.116708 4.454945 3.726358 4.025130 5.105661 19 H 3.019979 4.120398 2.972038 2.711959 3.736063 16 17 18 19 16 H 0.000000 17 C 2.711945 0.000000 18 H 3.736051 1.080606 0.000000 19 H 2.100561 1.081408 1.798156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223220 0.6180710 0.6157415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4619448031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000338 0.000001 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109492067908E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072637 0.000008426 0.000149926 2 6 -0.000142687 -0.000010529 -0.000153820 3 6 -0.000305926 0.000005558 -0.000424189 4 6 -0.000305523 -0.000004637 -0.000423733 5 6 -0.000142211 0.000010871 -0.000153702 6 6 0.000072814 -0.000008533 0.000149879 7 1 0.000023954 -0.000001791 0.000029459 8 1 -0.000013932 -0.000001263 -0.000017098 9 1 -0.000013866 0.000001294 -0.000017091 10 1 0.000023966 0.000001752 0.000029444 11 8 0.000107778 -0.000003411 0.000269483 12 8 0.000961183 -0.000004404 0.000810913 13 16 0.000726561 0.000005227 0.001304126 14 6 -0.000449654 -0.000015258 -0.000652504 15 1 -0.000038932 -0.000001770 -0.000061327 16 1 -0.000044584 -0.000003276 -0.000063881 17 6 -0.000448350 0.000016475 -0.000651015 18 1 -0.000038772 0.000001868 -0.000061145 19 1 -0.000044458 0.000003401 -0.000063723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304126 RMS 0.000320756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004473610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.32975 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877188 0.728521 0.501339 2 6 0 -1.896091 1.416559 -0.113258 3 6 0 -0.793222 0.744914 -0.822075 4 6 0 -0.792846 -0.743551 -0.822919 5 6 0 -1.895277 -1.416556 -0.114708 6 6 0 -2.876755 -0.729712 0.500615 7 1 0 -3.694553 1.228047 1.019928 8 1 0 -1.880365 2.506736 -0.115165 9 1 0 -1.878899 -2.506722 -0.117693 10 1 0 -3.693800 -1.230240 1.018745 11 8 0 3.149918 -0.000071 -0.136664 12 8 0 1.569377 -0.002440 1.979700 13 16 0 1.974787 0.000117 0.635468 14 6 0 0.160549 1.473356 -1.427338 15 1 0 0.171037 2.553859 -1.425863 16 1 0 0.983026 1.051156 -1.988299 17 6 0 0.161194 -1.470826 -1.429160 18 1 0 0.172224 -2.551327 -1.428915 19 1 0 0.983359 -1.047584 -1.989796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473041 0.000000 4 C 2.874915 2.527221 1.488466 0.000000 5 C 2.438241 2.833115 2.527222 1.473042 0.000000 6 C 1.458234 2.438242 2.874917 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962725 3.393924 8 H 2.129737 1.090292 2.187606 3.499712 3.923320 9 H 3.441886 3.923321 3.499713 2.187608 1.090294 10 H 2.184332 3.393925 3.962727 3.470464 2.134036 11 O 6.104417 5.241145 4.071013 4.070516 5.240316 12 O 4.742552 4.289930 3.740369 3.739521 4.288368 13 S 4.908179 4.189343 3.215747 3.215544 4.188928 14 C 3.674564 2.441270 1.344117 2.487763 3.781668 15 H 4.041985 2.699889 2.136969 3.487912 4.664009 16 H 4.604741 3.455230 2.146839 2.780792 4.229016 17 C 4.218498 3.781668 2.487764 1.344117 2.441271 18 H 4.876700 4.664011 3.487914 2.136971 2.699890 19 H 4.925863 4.229022 2.780802 2.146845 3.455234 6 7 8 9 10 6 C 0.000000 7 H 2.184331 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 O 6.104039 7.049310 5.620347 5.618956 7.048742 12 O 4.741805 5.490376 4.752384 4.749853 5.489259 13 S 4.907983 5.813522 4.659269 4.658583 5.813222 14 C 4.218499 4.572866 2.637234 4.659994 5.305540 15 H 4.876700 4.762611 2.434831 5.614538 5.935695 16 H 4.925860 5.564213 3.718380 4.934398 6.009973 17 C 3.674564 5.305539 4.659995 2.637235 4.572865 18 H 4.041985 5.935695 5.614540 2.434831 4.762609 19 H 4.604745 6.009975 4.934405 3.718384 5.564215 11 12 13 14 15 11 O 0.000000 12 O 2.641422 0.000000 13 S 1.406102 1.404038 0.000000 14 C 3.573955 3.971231 3.117220 0.000000 15 H 4.130173 4.481951 3.744890 1.080555 0.000000 16 H 3.037935 4.147154 2.995400 1.081387 1.798271 17 C 3.572973 3.969819 3.116967 2.944183 4.024699 18 H 4.128618 4.479679 3.744433 4.024700 5.105187 19 H 3.037328 4.146401 2.995433 2.710815 3.734740 16 17 18 19 16 H 0.000000 17 C 2.710800 0.000000 18 H 3.734728 1.080557 0.000000 19 H 2.098741 1.081389 1.798268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119038 0.6150773 0.6142951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1614531195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000343 0.000001 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110923345972E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064211 0.000007816 0.000132655 2 6 -0.000134561 -0.000010159 -0.000144409 3 6 -0.000289436 0.000005575 -0.000398483 4 6 -0.000289038 -0.000004690 -0.000398012 5 6 -0.000134081 0.000010488 -0.000144258 6 6 0.000064383 -0.000007905 0.000132627 7 1 0.000022069 -0.000001690 0.000026529 8 1 -0.000012961 -0.000001187 -0.000015713 9 1 -0.000012894 0.000001216 -0.000015702 10 1 0.000022082 0.000001655 0.000026518 11 8 0.000091203 -0.000003536 0.000243773 12 8 0.000925150 -0.000004567 0.000770301 13 16 0.000698983 0.000005621 0.001246168 14 6 -0.000428305 -0.000013394 -0.000613855 15 1 -0.000037032 -0.000001499 -0.000057231 16 1 -0.000043038 -0.000002662 -0.000060848 17 6 -0.000426961 0.000014544 -0.000612327 18 1 -0.000036865 0.000001590 -0.000057044 19 1 -0.000042908 0.000002783 -0.000060689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246168 RMS 0.000305108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004508036 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.57411 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876209 0.728527 0.503881 2 6 0 -1.898482 1.416566 -0.116050 3 6 0 -0.798645 0.744918 -0.829583 4 6 0 -0.798260 -0.743539 -0.830418 5 6 0 -1.897659 -1.416556 -0.117497 6 6 0 -2.875772 -0.729720 0.503157 7 1 0 -3.690964 1.228032 1.026571 8 1 0 -1.883177 2.506744 -0.118686 9 1 0 -1.881695 -2.506723 -0.121210 10 1 0 -3.690205 -1.230233 1.025383 11 8 0 3.151261 -0.000123 -0.133386 12 8 0 1.582478 -0.002508 1.990918 13 16 0 1.979764 0.000160 0.644229 14 6 0 0.152517 1.473203 -1.439019 15 1 0 0.162777 2.553663 -1.438661 16 1 0 0.973635 1.050356 -2.001447 17 6 0 0.153187 -1.470649 -1.440811 18 1 0 0.164002 -2.551106 -1.441668 19 1 0 0.973996 -1.046758 -2.002905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468738 1.473053 0.000000 4 C 2.874927 2.527225 1.488458 0.000000 5 C 2.438248 2.833123 2.527226 1.473054 0.000000 6 C 1.458247 2.438249 2.874928 2.468739 1.346723 7 H 1.089282 2.134038 3.470478 3.962731 3.393918 8 H 2.129732 1.090288 2.187605 3.499707 3.923327 9 H 3.441894 3.923328 3.499708 2.187607 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 O 6.104706 5.244732 4.079403 4.078877 5.243866 12 O 4.756635 4.309312 3.766115 3.765233 4.307703 13 S 4.912300 4.198218 3.232081 3.231887 4.197824 14 C 3.674587 2.441322 1.344068 2.487633 3.781580 15 H 4.042280 2.700199 2.137022 3.487849 4.664066 16 H 4.604513 3.455125 2.146516 2.780104 4.228387 17 C 4.218465 3.781581 2.487634 1.344068 2.441323 18 H 4.876888 4.664068 3.487852 2.137024 2.700200 19 H 4.925413 4.228395 2.780116 2.146523 3.455130 6 7 8 9 10 6 C 0.000000 7 H 2.184328 0.000000 8 H 3.441893 2.492952 0.000000 9 H 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458266 4.305722 2.492952 0.000000 11 O 6.104312 7.047688 5.624070 5.622618 7.047097 12 O 4.755867 5.500308 4.770486 4.767880 5.499160 13 S 4.912114 5.814724 4.667689 4.667036 5.814439 14 C 4.218466 4.572919 2.637335 4.659876 5.305503 15 H 4.876888 4.762980 2.435254 5.614539 5.935895 16 H 4.925408 5.564076 3.718498 4.933661 6.009509 17 C 3.674586 5.305502 4.659876 2.637336 4.572918 18 H 4.042279 5.935895 5.614541 2.435253 4.762978 19 H 4.604517 6.009513 4.933670 3.718501 5.564079 11 12 13 14 15 11 O 0.000000 12 O 2.640787 0.000000 13 S 1.406090 1.404071 0.000000 14 C 3.587176 3.998372 3.138250 0.000000 15 H 4.142053 4.506836 3.763011 1.080509 0.000000 16 H 3.055357 4.173510 3.019074 1.081369 1.798375 17 C 3.586119 3.996883 3.138002 2.943853 4.024324 18 H 4.140391 4.504451 3.762568 4.024326 5.104770 19 H 3.054673 4.172689 3.019094 2.709797 3.733561 16 17 18 19 16 H 0.000000 17 C 2.709781 0.000000 18 H 3.733549 1.080511 0.000000 19 H 2.097115 1.081370 1.798372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016615 0.6128234 0.6120764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8622469366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000348 0.000001 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112283281815E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056725 0.000007253 0.000117686 2 6 -0.000127489 -0.000009781 -0.000136315 3 6 -0.000274864 0.000005593 -0.000375781 4 6 -0.000274462 -0.000004741 -0.000375286 5 6 -0.000127005 0.000010098 -0.000136138 6 6 0.000056899 -0.000007324 0.000117678 7 1 0.000020381 -0.000001595 0.000023991 8 1 -0.000012115 -0.000001117 -0.000014520 9 1 -0.000012047 0.000001145 -0.000014505 10 1 0.000020394 0.000001563 0.000023983 11 8 0.000076797 -0.000003684 0.000221988 12 8 0.000893239 -0.000004749 0.000733743 13 16 0.000674231 0.000006051 0.001193907 14 6 -0.000409220 -0.000011930 -0.000579512 15 1 -0.000035330 -0.000001279 -0.000053632 16 1 -0.000041641 -0.000002166 -0.000058033 17 6 -0.000407829 0.000013018 -0.000577945 18 1 -0.000035157 0.000001367 -0.000053440 19 1 -0.000041507 0.000002279 -0.000057869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193907 RMS 0.000291202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004540684 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.81846 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875312 0.728531 0.506258 2 6 0 -1.900872 1.416570 -0.118818 3 6 0 -0.804063 0.744921 -0.837019 4 6 0 -0.803668 -0.743527 -0.837844 5 6 0 -1.900039 -1.416554 -0.120261 6 6 0 -2.874871 -0.729726 0.505533 7 1 0 -3.687505 1.228017 1.032926 8 1 0 -1.885949 2.506748 -0.122107 9 1 0 -1.884451 -2.506720 -0.124627 10 1 0 -3.686742 -1.230227 1.031735 11 8 0 3.152481 -0.000181 -0.130268 12 8 0 1.595757 -0.002583 2.002165 13 16 0 1.984799 0.000208 0.653041 14 6 0 0.144464 1.473071 -1.450610 15 1 0 0.154504 2.553491 -1.451265 16 1 0 0.964139 1.049641 -2.014667 17 6 0 0.145161 -1.470495 -1.452368 18 1 0 0.155770 -2.550910 -1.454224 19 1 0 0.964531 -1.046017 -2.016084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468751 1.473064 0.000000 4 C 2.874938 2.527227 1.488448 0.000000 5 C 2.438252 2.833125 2.527228 1.473065 0.000000 6 C 1.458258 2.438253 2.874940 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962736 3.393911 8 H 2.129726 1.090284 2.187604 3.499699 3.923327 9 H 3.441899 3.923329 3.499701 2.187606 1.090286 10 H 2.184326 3.393912 3.962738 3.470492 2.134038 11 O 6.104955 5.248209 4.087654 4.087095 5.247302 12 O 4.771029 4.328855 3.791947 3.791028 4.327193 13 S 4.916572 4.207172 3.248481 3.248297 4.206802 14 C 3.674604 2.441365 1.344024 2.487517 3.781502 15 H 4.042543 2.700477 2.137071 3.487793 4.664116 16 H 4.604298 3.455021 2.146217 2.779479 4.227814 17 C 4.218434 3.781502 2.487519 1.344024 2.441365 18 H 4.877057 4.664117 3.487796 2.137073 2.700477 19 H 4.925000 4.227824 2.779492 2.146224 3.455026 6 7 8 9 10 6 C 0.000000 7 H 2.184325 0.000000 8 H 3.441898 2.492961 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492961 0.000000 11 O 6.104544 7.046056 5.627658 5.626140 7.045441 12 O 4.770237 5.510595 4.788690 4.786000 5.509414 13 S 4.916397 5.816087 4.676140 4.675527 5.815820 14 C 4.218436 4.572963 2.637420 4.659771 5.305469 15 H 4.877057 4.763310 2.435630 5.614538 5.936075 16 H 4.924993 5.563941 3.718595 4.932993 6.009082 17 C 3.674604 5.305468 4.659771 2.637420 4.572962 18 H 4.042542 5.936074 5.614540 2.435628 4.763307 19 H 4.604303 6.009088 4.933003 3.718597 5.563944 11 12 13 14 15 11 O 0.000000 12 O 2.640203 0.000000 13 S 1.406078 1.404100 0.000000 14 C 3.600269 4.025601 3.159353 0.000000 15 H 4.153810 4.531766 3.781182 1.080466 0.000000 16 H 3.072771 4.200126 3.042980 1.081352 1.798470 17 C 3.599131 4.024028 3.159111 2.943567 4.023997 18 H 4.152030 4.529257 3.780757 4.023999 5.104402 19 H 3.072003 4.199230 3.042987 2.708889 3.732509 16 17 18 19 16 H 0.000000 17 C 2.708873 0.000000 18 H 3.732496 1.080468 0.000000 19 H 2.095659 1.081353 1.798467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915996 0.6113129 0.6090830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5644343588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000353 0.000001 -0.000498 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113579880701E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050164 0.000006776 0.000104721 2 6 -0.000121362 -0.000009415 -0.000129335 3 6 -0.000261966 0.000005600 -0.000355726 4 6 -0.000261557 -0.000004779 -0.000355211 5 6 -0.000120872 0.000009720 -0.000129126 6 6 0.000050339 -0.000006831 0.000104731 7 1 0.000018894 -0.000001511 0.000021798 8 1 -0.000011387 -0.000001054 -0.000013514 9 1 -0.000011319 0.000001080 -0.000013494 10 1 0.000018907 0.000001482 0.000021791 11 8 0.000064241 -0.000003852 0.000203618 12 8 0.000864880 -0.000004959 0.000700646 13 16 0.000651738 0.000006521 0.001146594 14 6 -0.000392068 -0.000010784 -0.000548869 15 1 -0.000033794 -0.000001104 -0.000050452 16 1 -0.000040365 -0.000001764 -0.000055414 17 6 -0.000390632 0.000011816 -0.000547256 18 1 -0.000033614 0.000001186 -0.000050254 19 1 -0.000040227 0.000001871 -0.000055248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146594 RMS 0.000278787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004588665 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.06282 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874492 0.728535 0.508480 2 6 0 -1.903264 1.416572 -0.121567 3 6 0 -0.809478 0.744922 -0.844387 4 6 0 -0.809073 -0.743513 -0.845202 5 6 0 -1.902421 -1.416549 -0.123005 6 6 0 -2.874048 -0.729732 0.507756 7 1 0 -3.684168 1.228004 1.039015 8 1 0 -1.888690 2.506749 -0.125444 9 1 0 -1.887175 -2.506713 -0.127958 10 1 0 -3.683400 -1.230222 1.037822 11 8 0 3.153586 -0.000244 -0.127292 12 8 0 1.609210 -0.002664 2.013434 13 16 0 1.989885 0.000262 0.661897 14 6 0 0.136393 1.472959 -1.462109 15 1 0 0.146224 2.553339 -1.463686 16 1 0 0.954550 1.049000 -2.027940 17 6 0 0.137120 -1.470360 -1.463832 18 1 0 0.147534 -2.550735 -1.466593 19 1 0 0.954975 -1.045350 -2.029313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473075 0.000000 4 C 2.874949 2.527226 1.488435 0.000000 5 C 2.438254 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874951 2.468765 1.346713 7 H 1.089272 2.134041 3.470507 3.962742 3.393903 8 H 2.129720 1.090281 2.187604 3.499689 3.923323 9 H 3.441901 3.923324 3.499691 2.187606 1.090282 10 H 2.184323 3.393905 3.962743 3.470507 2.134040 11 O 6.105166 5.251584 4.095775 4.095182 5.250632 12 O 4.785721 4.348556 3.817864 3.816903 4.346837 13 S 4.920984 4.216202 3.264942 3.264769 4.215859 14 C 3.674618 2.441400 1.343983 2.487414 3.781431 15 H 4.042780 2.700726 2.137117 3.487742 4.664159 16 H 4.604095 3.454920 2.145940 2.778910 4.227291 17 C 4.218407 3.781431 2.487415 1.343983 2.441400 18 H 4.877209 4.664161 3.487745 2.137119 2.700726 19 H 4.924619 4.227303 2.778924 2.145948 3.454925 6 7 8 9 10 6 C 0.000000 7 H 2.184321 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129722 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 O 6.104736 7.044412 5.631124 5.629535 7.043771 12 O 4.784903 5.521222 4.807001 4.804220 5.520003 13 S 4.920822 5.817598 4.684626 4.684057 5.817351 14 C 4.218408 4.572999 2.637491 4.659676 5.305437 15 H 4.877210 4.763605 2.435967 5.614536 5.936236 16 H 4.924612 5.563809 3.718674 4.932386 6.008688 17 C 3.674618 5.305436 4.659676 2.637490 4.572998 18 H 4.042779 5.936235 5.614537 2.435964 4.763602 19 H 4.604101 6.008696 4.932398 3.718676 5.563813 11 12 13 14 15 11 O 0.000000 12 O 2.639661 0.000000 13 S 1.406065 1.404128 0.000000 14 C 3.613242 4.052907 3.180514 0.000000 15 H 4.165448 4.556736 3.799393 1.080426 0.000000 16 H 3.090167 4.226971 3.067082 1.081335 1.798557 17 C 3.612014 4.051241 3.180282 2.943320 4.023709 18 H 4.163542 4.554091 3.798988 4.023712 5.104075 19 H 3.089308 4.225994 3.067076 2.708076 3.731565 16 17 18 19 16 H 0.000000 17 C 2.708060 0.000000 18 H 3.731552 1.080428 0.000000 19 H 2.094351 1.081337 1.798554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817213 0.6097722 0.6060897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2681217470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000357 0.000001 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114819957212E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.94D-09 Max=7.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044468 0.000006342 0.000093513 2 6 -0.000116026 -0.000009067 -0.000123338 3 6 -0.000250528 0.000005587 -0.000337939 4 6 -0.000250114 -0.000004790 -0.000337396 5 6 -0.000115529 0.000009361 -0.000123103 6 6 0.000044641 -0.000006384 0.000093540 7 1 0.000017590 -0.000001433 0.000019894 8 1 -0.000010763 -0.000001001 -0.000012660 9 1 -0.000010694 0.000001025 -0.000012635 10 1 0.000017603 0.000001407 0.000019888 11 8 0.000053261 -0.000004032 0.000188139 12 8 0.000839492 -0.000005184 0.000670493 13 16 0.000631016 0.000007013 0.001103506 14 6 -0.000376526 -0.000009885 -0.000521372 15 1 -0.000032402 -0.000000963 -0.000047626 16 1 -0.000039188 -0.000001436 -0.000052971 17 6 -0.000375041 0.000010861 -0.000519710 18 1 -0.000032217 0.000001039 -0.000047422 19 1 -0.000039042 0.000001539 -0.000052801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103506 RMS 0.000267629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004652107 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.30718 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873744 0.728539 0.510560 2 6 0 -1.905660 1.416573 -0.124303 3 6 0 -0.814893 0.744923 -0.851694 4 6 0 -0.814477 -0.743498 -0.852497 5 6 0 -1.904806 -1.416542 -0.125736 6 6 0 -2.873295 -0.729736 0.509836 7 1 0 -3.680944 1.227991 1.044861 8 1 0 -1.891406 2.506747 -0.128711 9 1 0 -1.889873 -2.506705 -0.131218 10 1 0 -3.680170 -1.230217 1.043665 11 8 0 3.154583 -0.000312 -0.124439 12 8 0 1.622833 -0.002753 2.024718 13 16 0 1.995016 0.000323 0.670790 14 6 0 0.128309 1.472862 -1.473517 15 1 0 0.137941 2.553205 -1.475931 16 1 0 0.944881 1.048424 -2.041246 17 6 0 0.129067 -1.470240 -1.475201 18 1 0 0.139299 -2.550577 -1.478782 19 1 0 0.945341 -1.044747 -2.042572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468779 1.473086 0.000000 4 C 2.874960 2.527222 1.488421 0.000000 5 C 2.438255 2.833115 2.527223 1.473087 0.000000 6 C 1.458275 2.438256 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470521 3.962747 3.393894 8 H 2.129714 1.090277 2.187604 3.499676 3.923314 9 H 3.441901 3.923315 3.499679 2.187606 1.090279 10 H 2.184319 3.393896 3.962748 3.470522 2.134042 11 O 6.105339 5.254867 4.103781 4.103149 5.253867 12 O 4.800695 4.368415 3.843862 3.842857 4.366634 13 S 4.925525 4.225306 3.281460 3.281299 4.224994 14 C 3.674630 2.441430 1.343946 2.487321 3.781366 15 H 4.042994 2.700951 2.137159 3.487695 4.664197 16 H 4.603904 3.454821 2.145682 2.778389 4.226813 17 C 4.218382 3.781366 2.487322 1.343946 2.441430 18 H 4.877346 4.664198 3.487699 2.137161 2.700950 19 H 4.924270 4.226826 2.778405 2.145691 3.454826 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441900 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305700 2.492977 0.000000 11 O 6.104890 7.042756 5.634480 5.632813 7.042086 12 O 4.799848 5.532170 4.825425 4.822545 5.530911 13 S 4.925378 5.819245 4.693148 4.692629 5.819020 14 C 4.218384 4.573029 2.637550 4.659590 5.305408 15 H 4.877348 4.763871 2.436270 5.614532 5.936381 16 H 4.924261 5.563681 3.718739 4.931833 6.008325 17 C 3.674629 5.305407 4.659590 2.637550 4.573028 18 H 4.042993 5.936379 5.614533 2.436266 4.763867 19 H 4.603911 6.008335 4.931847 3.718740 5.563686 11 12 13 14 15 11 O 0.000000 12 O 2.639154 0.000000 13 S 1.406053 1.404154 0.000000 14 C 3.626098 4.080281 3.201721 0.000000 15 H 4.176973 4.581743 3.817636 1.080388 0.000000 16 H 3.107536 4.254016 3.091349 1.081320 1.798638 17 C 3.624774 4.078515 3.201499 2.943103 4.023455 18 H 4.174929 4.578951 3.817255 4.023457 5.103783 19 H 3.106578 4.252951 3.091331 2.707346 3.730715 16 17 18 19 16 H 0.000000 17 C 2.707328 0.000000 18 H 3.730701 1.080391 0.000000 19 H 2.093172 1.081322 1.798634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720285 0.6082009 0.6030990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9734100896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000360 0.000001 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116009220764E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039555 0.000005989 0.000083778 2 6 -0.000111363 -0.000008750 -0.000118133 3 6 -0.000240293 0.000005567 -0.000322062 4 6 -0.000239872 -0.000004794 -0.000321493 5 6 -0.000110856 0.000009035 -0.000117870 6 6 0.000039727 -0.000006020 0.000083821 7 1 0.000016448 -0.000001367 0.000018235 8 1 -0.000010227 -0.000000954 -0.000011937 9 1 -0.000010156 0.000000977 -0.000011908 10 1 0.000016462 0.000001345 0.000018232 11 8 0.000043568 -0.000004239 0.000175037 12 8 0.000816511 -0.000005440 0.000642782 13 16 0.000611697 0.000007560 0.001064014 14 6 -0.000362331 -0.000009173 -0.000496517 15 1 -0.000031125 -0.000000851 -0.000045100 16 1 -0.000038085 -0.000001174 -0.000050681 17 6 -0.000360793 0.000010097 -0.000494801 18 1 -0.000030934 0.000000921 -0.000044887 19 1 -0.000037933 0.000001273 -0.000050510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064014 RMS 0.000257514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004737121 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.55154 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873062 0.728541 0.512509 2 6 0 -1.908064 1.416571 -0.127033 3 6 0 -0.820309 0.744923 -0.858944 4 6 0 -0.819882 -0.743482 -0.859735 5 6 0 -1.907198 -1.416534 -0.128459 6 6 0 -2.872608 -0.729741 0.511786 7 1 0 -3.677820 1.227978 1.050484 8 1 0 -1.894104 2.506744 -0.131924 9 1 0 -1.892552 -2.506695 -0.134422 10 1 0 -3.677040 -1.230213 1.049286 11 8 0 3.155476 -0.000388 -0.121694 12 8 0 1.636623 -0.002851 2.036009 13 16 0 2.000186 0.000392 0.679714 14 6 0 0.120215 1.472778 -1.484835 15 1 0 0.129659 2.553084 -1.488011 16 1 0 0.935142 1.047902 -2.054569 17 6 0 0.121007 -1.470133 -1.486477 18 1 0 0.131068 -2.550433 -1.490802 19 1 0 0.935640 -1.044199 -2.055844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473097 0.000000 4 C 2.874970 2.527216 1.488405 0.000000 5 C 2.438254 2.833105 2.527217 1.473098 0.000000 6 C 1.458282 2.438255 2.874972 2.468795 1.346706 7 H 1.089261 2.134045 3.470536 3.962752 3.393885 8 H 2.129708 1.090274 2.187604 3.499662 3.923302 9 H 3.441899 3.923303 3.499664 2.187606 1.090275 10 H 2.184315 3.393887 3.962753 3.470536 2.134044 11 O 6.105475 5.258064 4.111678 4.111005 5.257013 12 O 4.815937 4.388430 3.869940 3.868887 4.386581 13 S 4.930183 4.234480 3.298028 3.297883 4.234202 14 C 3.674640 2.441455 1.343912 2.487235 3.781306 15 H 4.043188 2.701155 2.137198 3.487651 4.664229 16 H 4.603726 3.454726 2.145443 2.777911 4.226374 17 C 4.218360 3.781306 2.487237 1.343912 2.441454 18 H 4.877471 4.664231 3.487655 2.137200 2.701154 19 H 4.923947 4.226388 2.777929 2.145452 3.454732 6 7 8 9 10 6 C 0.000000 7 H 2.184313 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013440 0.000000 10 H 1.089261 2.458192 4.305690 2.492984 0.000000 11 O 6.105003 7.041081 5.637737 5.635985 7.040380 12 O 4.815059 5.543420 4.843969 4.840980 5.542117 13 S 4.930053 5.821013 4.701708 4.701245 5.820813 14 C 4.218362 4.573055 2.637601 4.659511 5.305382 15 H 4.877473 4.764111 2.436543 5.614526 5.936512 16 H 4.923937 5.563559 3.718793 4.931326 6.007990 17 C 3.674639 5.305380 4.659511 2.637600 4.573054 18 H 4.043186 5.936510 5.614528 2.436538 4.764108 19 H 4.603734 6.008001 4.931341 3.718794 5.563565 11 12 13 14 15 11 O 0.000000 12 O 2.638674 0.000000 13 S 1.406041 1.404181 0.000000 14 C 3.638843 4.107714 3.222962 0.000000 15 H 4.188390 4.606784 3.835902 1.080353 0.000000 16 H 3.124869 4.281237 3.115751 1.081306 1.798712 17 C 3.637415 4.105839 3.222754 2.942911 4.023227 18 H 4.186196 4.603832 3.835551 4.023230 5.103519 19 H 3.123804 4.280076 3.115720 2.706685 3.729945 16 17 18 19 16 H 0.000000 17 C 2.706666 0.000000 18 H 3.729931 1.080356 0.000000 19 H 2.092102 1.081307 1.798708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625220 0.6065999 0.6001120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6803976979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000363 0.000001 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117152356722E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.90D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.50D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035316 0.000005669 0.000075287 2 6 -0.000107226 -0.000008460 -0.000113588 3 6 -0.000231060 0.000005527 -0.000307758 4 6 -0.000230631 -0.000004774 -0.000307160 5 6 -0.000106711 0.000008733 -0.000113297 6 6 0.000035489 -0.000005687 0.000075347 7 1 0.000015449 -0.000001307 0.000016779 8 1 -0.000009760 -0.000000913 -0.000011322 9 1 -0.000009686 0.000000935 -0.000011287 10 1 0.000015465 0.000001286 0.000016780 11 8 0.000034910 -0.000004462 0.000163863 12 8 0.000795439 -0.000005720 0.000617075 13 16 0.000593437 0.000008142 0.001027496 14 6 -0.000349209 -0.000008616 -0.000473849 15 1 -0.000029944 -0.000000759 -0.000042814 16 1 -0.000037039 -0.000000961 -0.000048530 17 6 -0.000347617 0.000009486 -0.000472076 18 1 -0.000029743 0.000000825 -0.000042592 19 1 -0.000036880 0.000001054 -0.000048354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027496 RMS 0.000248246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004841798 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.79590 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872439 0.728544 0.514338 2 6 0 -1.910476 1.416568 -0.129760 3 6 0 -0.825729 0.744921 -0.866143 4 6 0 -0.825288 -0.743466 -0.866920 5 6 0 -1.909597 -1.416524 -0.131179 6 6 0 -2.871981 -0.729744 0.513617 7 1 0 -3.674786 1.227967 1.055903 8 1 0 -1.896791 2.506740 -0.135094 9 1 0 -1.895218 -2.506683 -0.137582 10 1 0 -3.674001 -1.230209 1.054705 11 8 0 3.156271 -0.000470 -0.119044 12 8 0 1.650576 -0.002957 2.047303 13 16 0 2.005389 0.000468 0.688665 14 6 0 0.112114 1.472703 -1.496063 15 1 0 0.121382 2.552976 -1.499934 16 1 0 0.925344 1.047426 -2.067893 17 6 0 0.112943 -1.470036 -1.497660 18 1 0 0.122846 -2.550302 -1.502659 19 1 0 0.925884 -1.043698 -2.069114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473107 0.000000 4 C 2.874980 2.527209 1.488387 0.000000 5 C 2.438252 2.833093 2.527210 1.473109 0.000000 6 C 1.458288 2.438254 2.874982 2.468810 1.346704 7 H 1.089256 2.134048 3.470551 3.962756 3.393875 8 H 2.129702 1.090270 2.187604 3.499646 3.923287 9 H 3.441896 3.923288 3.499648 2.187606 1.090272 10 H 2.184310 3.393878 3.962758 3.470551 2.134047 11 O 6.105569 5.261182 4.119476 4.118759 5.260074 12 O 4.831432 4.408599 3.896097 3.894991 4.406676 13 S 4.934946 4.243720 3.314644 3.314516 4.243481 14 C 3.674648 2.441476 1.343880 2.487156 3.781251 15 H 4.043366 2.701342 2.137235 3.487609 4.664257 16 H 4.603559 3.454635 2.145220 2.777471 4.225968 17 C 4.218340 3.781251 2.487158 1.343880 2.441475 18 H 4.877585 4.664259 3.487613 2.137237 2.701340 19 H 4.923649 4.225984 2.777489 2.145230 3.454641 6 7 8 9 10 6 C 0.000000 7 H 2.184308 0.000000 8 H 3.441896 2.492990 0.000000 9 H 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492990 0.000000 11 O 6.105073 7.039382 5.640904 5.639059 7.038648 12 O 4.830521 5.554956 4.862638 4.859529 5.553604 13 S 4.934834 5.822887 4.710306 4.709907 5.822716 14 C 4.218342 4.573078 2.637645 4.659438 5.305357 15 H 4.877587 4.764331 2.436791 5.614519 5.936632 16 H 4.923637 5.563443 3.718838 4.930859 6.007680 17 C 3.674647 5.305355 4.659438 2.637643 4.573076 18 H 4.043364 5.936630 5.614520 2.436786 4.764326 19 H 4.603568 6.007692 4.930876 3.718838 5.563450 11 12 13 14 15 11 O 0.000000 12 O 2.638216 0.000000 13 S 1.406031 1.404208 0.000000 14 C 3.651481 4.135200 3.244226 0.000000 15 H 4.199702 4.631859 3.854185 1.080320 0.000000 16 H 3.142154 4.308608 3.140260 1.081292 1.798781 17 C 3.649939 4.133207 3.244034 2.942739 4.023021 18 H 4.197344 4.628732 3.853868 4.023024 5.103279 19 H 3.140975 4.307344 3.140217 2.706083 3.729243 16 17 18 19 16 H 0.000000 17 C 2.706063 0.000000 18 H 3.729228 1.080323 0.000000 19 H 2.091125 1.081294 1.798776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532020 0.6049701 0.5971302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3891755871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000366 0.000001 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118253144497E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.87D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-09 Max=7.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031676 0.000005415 0.000067810 2 6 -0.000103530 -0.000008196 -0.000109553 3 6 -0.000222591 0.000005492 -0.000294714 4 6 -0.000222148 -0.000004760 -0.000294088 5 6 -0.000103004 0.000008461 -0.000109228 6 6 0.000031851 -0.000005422 0.000067887 7 1 0.000014571 -0.000001255 0.000015489 8 1 -0.000009354 -0.000000879 -0.000010793 9 1 -0.000009280 0.000000900 -0.000010756 10 1 0.000014586 0.000001236 0.000015490 11 8 0.000027053 -0.000004710 0.000154221 12 8 0.000775832 -0.000006029 0.000592957 13 16 0.000575953 0.000008776 0.000993399 14 6 -0.000336957 -0.000008172 -0.000452964 15 1 -0.000028840 -0.000000687 -0.000040737 16 1 -0.000036026 -0.000000789 -0.000046484 17 6 -0.000335298 0.000008996 -0.000451124 18 1 -0.000028633 0.000000750 -0.000040509 19 1 -0.000035860 0.000000875 -0.000046302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993399 RMS 0.000239651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004970711 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.04026 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871869 0.728546 0.516056 2 6 0 -1.912899 1.416564 -0.132490 3 6 0 -0.831152 0.744919 -0.873294 4 6 0 -0.830698 -0.743448 -0.874057 5 6 0 -1.912007 -1.416513 -0.133901 6 6 0 -2.871406 -0.729747 0.515337 7 1 0 -3.671834 1.227956 1.061137 8 1 0 -1.899471 2.506734 -0.138233 9 1 0 -1.897876 -2.506670 -0.140709 10 1 0 -3.671042 -1.230205 1.059938 11 8 0 3.156968 -0.000560 -0.116478 12 8 0 1.664689 -0.003073 2.058595 13 16 0 2.010620 0.000553 0.697640 14 6 0 0.104009 1.472636 -1.507202 15 1 0 0.113113 2.552876 -1.511708 16 1 0 0.915499 1.046990 -2.081204 17 6 0 0.104877 -1.469946 -1.508751 18 1 0 0.114636 -2.550180 -1.514363 19 1 0 0.916084 -1.043237 -2.082366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468824 1.473117 0.000000 4 C 2.874990 2.527199 1.488368 0.000000 5 C 2.438249 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438251 2.874992 2.468825 1.346701 7 H 1.089250 2.134050 3.470565 3.962760 3.393865 8 H 2.129696 1.090267 2.187604 3.499628 3.923269 9 H 3.441892 3.923272 3.499631 2.187606 1.090269 10 H 2.184305 3.393868 3.962762 3.470566 2.134049 11 O 6.105619 5.264224 4.127180 4.126414 5.263054 12 O 4.847170 4.428923 3.922332 3.921168 4.426918 13 S 4.939802 4.253022 3.331303 3.331194 4.252827 14 C 3.674656 2.441495 1.343851 2.487082 3.781198 15 H 4.043529 2.701513 2.137268 3.487569 4.664281 16 H 4.603403 3.454548 2.145013 2.777062 4.225592 17 C 4.218321 3.781198 2.487084 1.343851 2.441494 18 H 4.877690 4.664283 3.487573 2.137271 2.701511 19 H 4.923373 4.225610 2.777083 2.145024 3.454555 6 7 8 9 10 6 C 0.000000 7 H 2.184303 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 O 6.105097 7.037654 5.643986 5.642041 7.036882 12 O 4.846221 5.566761 4.881436 4.878197 5.565357 13 S 4.939712 5.824854 4.718944 4.718616 5.824716 14 C 4.218324 4.573099 2.637683 4.659370 5.305334 15 H 4.877692 4.764533 2.437018 5.614510 5.936741 16 H 4.923360 5.563333 3.718876 4.930426 6.007391 17 C 3.674655 5.305332 4.659369 2.637681 4.573096 18 H 4.043527 5.936739 5.614511 2.437012 4.764528 19 H 4.603413 6.007405 4.930445 3.718876 5.563340 11 12 13 14 15 11 O 0.000000 12 O 2.637773 0.000000 13 S 1.406024 1.404237 0.000000 14 C 3.664011 4.162734 3.265504 0.000000 15 H 4.210910 4.656966 3.872480 1.080289 0.000000 16 H 3.159382 4.336111 3.164852 1.081280 1.798844 17 C 3.662347 4.160612 3.265331 2.942583 4.022832 18 H 4.208376 4.653649 3.872202 4.022836 5.103057 19 H 3.158078 4.334733 3.164797 2.705530 3.728598 16 17 18 19 16 H 0.000000 17 C 2.705509 0.000000 18 H 3.728582 1.080292 0.000000 19 H 2.090227 1.081282 1.798839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440679 0.6033127 0.5941546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0998305191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000368 0.000001 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119314559547E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028519 0.000005181 0.000061172 2 6 -0.000100155 -0.000007955 -0.000105929 3 6 -0.000214734 0.000005429 -0.000282678 4 6 -0.000214280 -0.000004713 -0.000282016 5 6 -0.000099618 0.000008209 -0.000105573 6 6 0.000028693 -0.000005177 0.000061264 7 1 0.000013794 -0.000001211 0.000014336 8 1 -0.000008990 -0.000000850 -0.000010329 9 1 -0.000008914 0.000000869 -0.000010287 10 1 0.000013808 0.000001194 0.000014338 11 8 0.000019796 -0.000004973 0.000145763 12 8 0.000757299 -0.000006360 0.000570078 13 16 0.000559003 0.000009442 0.000961215 14 6 -0.000325334 -0.000007809 -0.000433486 15 1 -0.000027798 -0.000000631 -0.000038823 16 1 -0.000035036 -0.000000648 -0.000044534 17 6 -0.000323607 0.000008583 -0.000431576 18 1 -0.000027584 0.000000687 -0.000038586 19 1 -0.000034861 0.000000732 -0.000044347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961215 RMS 0.000231578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005119129 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.28463 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871348 0.728548 0.517672 2 6 0 -1.915333 1.416560 -0.135226 3 6 0 -0.836579 0.744917 -0.880403 4 6 0 -0.836111 -0.743431 -0.881150 5 6 0 -1.914427 -1.416502 -0.136627 6 6 0 -2.870880 -0.729749 0.516954 7 1 0 -3.668953 1.227945 1.066201 8 1 0 -1.902149 2.506727 -0.141351 9 1 0 -1.900532 -2.506656 -0.143813 10 1 0 -3.668156 -1.230201 1.065001 11 8 0 3.157569 -0.000659 -0.113986 12 8 0 1.678960 -0.003201 2.069882 13 16 0 2.015873 0.000649 0.706634 14 6 0 0.095904 1.472574 -1.518254 15 1 0 0.104854 2.552785 -1.523342 16 1 0 0.905615 1.046588 -2.094488 17 6 0 0.096814 -1.469863 -1.519751 18 1 0 0.106441 -2.550066 -1.525921 19 1 0 0.906248 -1.042809 -2.095587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468839 1.473127 0.000000 4 C 2.874998 2.527189 1.488348 0.000000 5 C 2.438246 2.833062 2.527190 1.473128 0.000000 6 C 1.458297 2.438248 2.875001 2.468840 1.346700 7 H 1.089245 2.134054 3.470580 3.962764 3.393855 8 H 2.129690 1.090264 2.187604 3.499609 3.923251 9 H 3.441888 3.923253 3.499612 2.187607 1.090267 10 H 2.184300 3.393858 3.962766 3.470580 2.134053 11 O 6.105618 5.267190 4.134791 4.133972 5.265954 12 O 4.863139 4.449400 3.948645 3.947418 4.447306 13 S 4.944742 4.262383 3.348001 3.347914 4.262237 14 C 3.674664 2.441512 1.343825 2.487012 3.781149 15 H 4.043681 2.701671 2.137300 3.487529 4.664301 16 H 4.603258 3.454466 2.144819 2.776682 4.225242 17 C 4.218304 3.781148 2.487014 1.343824 2.441510 18 H 4.877787 4.664303 3.487533 2.137303 2.701669 19 H 4.923115 4.225261 2.776704 2.144831 3.454473 6 7 8 9 10 6 C 0.000000 7 H 2.184298 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129692 4.305658 5.013384 0.000000 10 H 1.089245 2.458147 4.305659 2.493003 0.000000 11 O 6.105068 7.035887 5.646988 5.644935 7.035076 12 O 4.862150 5.578824 4.900370 4.896988 5.577362 13 S 4.944676 5.826903 4.727621 4.727374 5.826800 14 C 4.218307 4.573117 2.637717 4.659305 5.305313 15 H 4.877790 4.764719 2.437228 5.614500 5.936842 16 H 4.923101 5.563229 3.718910 4.930024 6.007122 17 C 3.674663 5.305311 4.659304 2.637714 4.573115 18 H 4.043678 5.936839 5.614501 2.437221 4.764714 19 H 4.603268 6.007137 4.930045 3.718909 5.563237 11 12 13 14 15 11 O 0.000000 12 O 2.637342 0.000000 13 S 1.406019 1.404268 0.000000 14 C 3.676435 4.190310 3.286788 0.000000 15 H 4.222017 4.682107 3.890782 1.080259 0.000000 16 H 3.176540 4.363724 3.189506 1.081268 1.798904 17 C 3.674636 4.188048 3.286637 2.942438 4.022657 18 H 4.219290 4.678582 3.890550 4.022661 5.102851 19 H 3.175100 4.362224 3.189438 2.705018 3.728001 16 17 18 19 16 H 0.000000 17 C 2.704996 0.000000 18 H 3.727984 1.080263 0.000000 19 H 2.089397 1.081271 1.798898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351190 0.6016286 0.5911864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8124436818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000371 0.000001 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120338880243E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025769 0.000004995 0.000055209 2 6 -0.000097029 -0.000007737 -0.000102605 3 6 -0.000207316 0.000005368 -0.000271402 4 6 -0.000206851 -0.000004673 -0.000270708 5 6 -0.000096480 0.000007984 -0.000102220 6 6 0.000025945 -0.000004982 0.000055316 7 1 0.000013095 -0.000001170 0.000013287 8 1 -0.000008663 -0.000000823 -0.000009922 9 1 -0.000008585 0.000000842 -0.000009877 10 1 0.000013108 0.000001155 0.000013290 11 8 0.000012968 -0.000005259 0.000138195 12 8 0.000739506 -0.000006715 0.000548126 13 16 0.000542387 0.000010154 0.000930504 14 6 -0.000314180 -0.000007516 -0.000415114 15 1 -0.000026799 -0.000000585 -0.000037039 16 1 -0.000034053 -0.000000532 -0.000042659 17 6 -0.000312377 0.000008245 -0.000413125 18 1 -0.000026575 0.000000638 -0.000036793 19 1 -0.000033869 0.000000611 -0.000042464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930504 RMS 0.000223896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291888 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.52899 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870872 0.728549 0.519190 2 6 0 -1.917780 1.416555 -0.137972 3 6 0 -0.842012 0.744913 -0.887472 4 6 0 -0.841528 -0.743412 -0.888202 5 6 0 -1.916860 -1.416489 -0.139363 6 6 0 -2.870398 -0.729751 0.518476 7 1 0 -3.666138 1.227935 1.071105 8 1 0 -1.904829 2.506720 -0.144456 9 1 0 -1.903187 -2.506641 -0.146903 10 1 0 -3.665334 -1.230198 1.069905 11 8 0 3.158070 -0.000767 -0.111565 12 8 0 1.693389 -0.003340 2.081159 13 16 0 2.021144 0.000755 0.715648 14 6 0 0.087801 1.472517 -1.529219 15 1 0 0.096608 2.552698 -1.534842 16 1 0 0.895703 1.046213 -2.107733 17 6 0 0.088757 -1.469784 -1.530660 18 1 0 0.098264 -2.549958 -1.537338 19 1 0 0.896389 -1.042409 -2.108765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468854 1.473136 0.000000 4 C 2.875007 2.527177 1.488326 0.000000 5 C 2.438242 2.833044 2.527178 1.473137 0.000000 6 C 1.458301 2.438244 2.875009 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962767 3.393845 8 H 2.129685 1.090261 2.187604 3.499589 3.923231 9 H 3.441882 3.923233 3.499592 2.187607 1.090264 10 H 2.184295 3.393849 3.962769 3.470595 2.134056 11 O 6.105562 5.270081 4.142309 4.141433 5.268771 12 O 4.879332 4.470032 3.975036 3.973741 4.467841 13 S 4.949758 4.271800 3.364733 3.364671 4.271709 14 C 3.674672 2.441528 1.343800 2.486946 3.781101 15 H 4.043823 2.701819 2.137330 3.487490 4.664318 16 H 4.603121 3.454388 2.144637 2.776325 4.224913 17 C 4.218289 3.781101 2.486947 1.343800 2.441526 18 H 4.877877 4.664320 3.487495 2.137333 2.701816 19 H 4.922874 4.224935 2.776349 2.144650 3.454395 6 7 8 9 10 6 C 0.000000 7 H 2.184293 0.000000 8 H 3.441881 2.493008 0.000000 9 H 2.129686 4.305647 5.013362 0.000000 10 H 1.089240 2.458133 4.305648 2.493009 0.000000 11 O 6.104981 7.034076 5.649913 5.647741 7.033222 12 O 4.878300 5.591134 4.919445 4.915907 5.589609 13 S 4.949717 5.829022 4.736339 4.736181 5.828960 14 C 4.218292 4.573135 2.637748 4.659242 5.305293 15 H 4.877880 4.764894 2.437423 5.614488 5.936936 16 H 4.922859 5.563131 3.718939 4.929647 6.006870 17 C 3.674671 5.305290 4.659241 2.637745 4.573132 18 H 4.043820 5.936933 5.614489 2.437415 4.764887 19 H 4.603133 6.006886 4.929669 3.718939 5.563139 11 12 13 14 15 11 O 0.000000 12 O 2.636918 0.000000 13 S 1.406017 1.404301 0.000000 14 C 3.688748 4.217926 3.308070 0.000000 15 H 4.233020 4.707282 3.909087 1.080232 0.000000 16 H 3.193612 4.391433 3.214200 1.081258 1.798960 17 C 3.686803 4.215511 3.307945 2.942302 4.022492 18 H 4.230084 4.703531 3.908906 4.022497 5.102657 19 H 3.192026 4.389799 3.214121 2.704541 3.727443 16 17 18 19 16 H 0.000000 17 C 2.704518 0.000000 18 H 3.727426 1.080236 0.000000 19 H 2.088622 1.081260 1.798954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263546 0.5999190 0.5882268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5270927733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000372 0.000001 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121327792532E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023338 0.000004844 0.000049776 2 6 -0.000094067 -0.000007537 -0.000099485 3 6 -0.000200213 0.000005302 -0.000260716 4 6 -0.000199733 -0.000004616 -0.000259986 5 6 -0.000093511 0.000007773 -0.000099066 6 6 0.000023515 -0.000004821 0.000049906 7 1 0.000012457 -0.000001133 0.000012319 8 1 -0.000008366 -0.000000801 -0.000009559 9 1 -0.000008285 0.000000817 -0.000009510 10 1 0.000012472 0.000001120 0.000012324 11 8 0.000006423 -0.000005558 0.000131284 12 8 0.000722184 -0.000007094 0.000526841 13 16 0.000525934 0.000010900 0.000900868 14 6 -0.000303329 -0.000007266 -0.000397562 15 1 -0.000025833 -0.000000550 -0.000035359 16 1 -0.000033067 -0.000000435 -0.000040842 17 6 -0.000301449 0.000007945 -0.000395488 18 1 -0.000025596 0.000000597 -0.000035099 19 1 -0.000032875 0.000000513 -0.000040646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900868 RMS 0.000216495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491394 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.77335 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870436 0.728551 0.520617 2 6 0 -1.920241 1.416549 -0.140731 3 6 0 -0.847449 0.744910 -0.894504 4 6 0 -0.846948 -0.743393 -0.895215 5 6 0 -1.919305 -1.416477 -0.142110 6 6 0 -2.869957 -0.729753 0.519906 7 1 0 -3.663383 1.227925 1.075859 8 1 0 -1.907514 2.506712 -0.147557 9 1 0 -1.905846 -2.506626 -0.149985 10 1 0 -3.662572 -1.230194 1.074659 11 8 0 3.158468 -0.000886 -0.109209 12 8 0 1.707977 -0.003493 2.092426 13 16 0 2.026429 0.000873 0.724680 14 6 0 0.079704 1.472463 -1.540097 15 1 0 0.088377 2.552617 -1.546213 16 1 0 0.885771 1.045862 -2.120927 17 6 0 0.080710 -1.469709 -1.541476 18 1 0 0.090109 -2.549854 -1.548619 19 1 0 0.886514 -1.042033 -2.121887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875014 2.527163 1.488303 0.000000 5 C 2.438237 2.833026 2.527165 1.473146 0.000000 6 C 1.458304 2.438240 2.875017 2.468870 1.346697 7 H 1.089235 2.134061 3.470608 3.962769 3.393835 8 H 2.129679 1.090259 2.187605 3.499568 3.923210 9 H 3.441876 3.923213 3.499571 2.187607 1.090261 10 H 2.184290 3.393839 3.962771 3.470608 2.134060 11 O 6.105444 5.272893 4.149731 4.148793 5.271504 12 O 4.895747 4.490820 4.001507 4.000136 4.488524 13 S 4.954841 4.281270 3.381497 3.381462 4.281240 14 C 3.674681 2.441543 1.343777 2.486881 3.781055 15 H 4.043956 2.701958 2.137358 3.487451 4.664332 16 H 4.602992 3.454315 2.144467 2.775990 4.224604 17 C 4.218274 3.781055 2.486883 1.343777 2.441540 18 H 4.877961 4.664334 3.487456 2.137361 2.701954 19 H 4.922649 4.224627 2.776015 2.144481 3.454322 6 7 8 9 10 6 C 0.000000 7 H 2.184288 0.000000 8 H 3.441876 2.493014 0.000000 9 H 2.129681 4.305636 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 O 6.104829 7.032213 5.652760 5.650458 7.031311 12 O 4.894666 5.603687 4.938666 4.934957 5.602093 13 S 4.954830 5.831205 4.745096 4.745037 5.831187 14 C 4.218278 4.573153 2.637778 4.659182 5.305275 15 H 4.877964 4.765058 2.437607 5.614474 5.937024 16 H 4.922631 5.563038 3.718967 4.929291 6.006632 17 C 3.674679 5.305271 4.659181 2.637774 4.573149 18 H 4.043953 5.937020 5.614475 2.437598 4.765051 19 H 4.603005 6.006650 4.929316 3.718965 5.563047 11 12 13 14 15 11 O 0.000000 12 O 2.636499 0.000000 13 S 1.406018 1.404337 0.000000 14 C 3.700944 4.245579 3.329343 0.000000 15 H 4.243915 4.732493 3.927390 1.080206 0.000000 16 H 3.210583 4.419221 3.238917 1.081248 1.799012 17 C 3.698841 4.242998 3.329248 2.942172 4.022335 18 H 4.240752 4.728495 3.927268 4.022340 5.102472 19 H 3.208838 4.417443 3.238827 2.704092 3.726920 16 17 18 19 16 H 0.000000 17 C 2.704068 0.000000 18 H 3.726901 1.080210 0.000000 19 H 2.087896 1.081250 1.799006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177736 0.5981848 0.5852768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2438511340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000374 0.000001 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122282489310E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.57D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021163 0.000004693 0.000044788 2 6 -0.000091255 -0.000007345 -0.000096560 3 6 -0.000193290 0.000005229 -0.000250409 4 6 -0.000192793 -0.000004562 -0.000249636 5 6 -0.000090674 0.000007574 -0.000096108 6 6 0.000021341 -0.000004661 0.000044929 7 1 0.000011869 -0.000001100 0.000011420 8 1 -0.000008082 -0.000000779 -0.000009219 9 1 -0.000008000 0.000000796 -0.000009164 10 1 0.000011883 0.000001089 0.000011428 11 8 0.000000027 -0.000005873 0.000124869 12 8 0.000705116 -0.000007496 0.000505956 13 16 0.000509527 0.000011683 0.000871995 14 6 -0.000292668 -0.000007051 -0.000380640 15 1 -0.000024886 -0.000000520 -0.000033755 16 1 -0.000032069 -0.000000357 -0.000039068 17 6 -0.000290699 0.000007689 -0.000378479 18 1 -0.000024641 0.000000564 -0.000033485 19 1 -0.000031865 0.000000427 -0.000038861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871995 RMS 0.000209285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717295 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.01771 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870040 0.728552 0.521956 2 6 0 -1.922716 1.416543 -0.143505 3 6 0 -0.852890 0.744905 -0.901499 4 6 0 -0.852371 -0.743374 -0.902190 5 6 0 -1.921763 -1.416464 -0.144871 6 6 0 -2.869554 -0.729754 0.521248 7 1 0 -3.660685 1.227916 1.080469 8 1 0 -1.910207 2.506704 -0.150659 9 1 0 -1.908512 -2.506611 -0.153067 10 1 0 -3.659867 -1.230190 1.079271 11 8 0 3.158759 -0.001016 -0.106917 12 8 0 1.722726 -0.003660 2.103680 13 16 0 2.031724 0.001004 0.733728 14 6 0 0.071616 1.472412 -1.550886 15 1 0 0.080165 2.552539 -1.557459 16 1 0 0.875829 1.045530 -2.134061 17 6 0 0.072675 -1.469635 -1.552200 18 1 0 0.081977 -2.549755 -1.559769 19 1 0 0.876633 -1.041678 -2.134941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468883 1.473153 0.000000 4 C 2.875021 2.527149 1.488280 0.000000 5 C 2.438232 2.833007 2.527151 1.473154 0.000000 6 C 1.458306 2.438235 2.875024 2.468884 1.346697 7 H 1.089230 2.134065 3.470621 3.962771 3.393825 8 H 2.129674 1.090256 2.187605 3.499546 3.923189 9 H 3.441870 3.923192 3.499550 2.187607 1.090259 10 H 2.184285 3.393829 3.962773 3.470621 2.134063 11 O 6.105257 5.275622 4.157052 4.156045 5.274148 12 O 4.912380 4.511769 4.028057 4.026605 4.509356 13 S 4.959986 4.290790 3.398287 3.398283 4.290829 14 C 3.674689 2.441557 1.343756 2.486818 3.781011 15 H 4.044083 2.702089 2.137385 3.487412 4.664344 16 H 4.602872 3.454245 2.144307 2.775672 4.224312 17 C 4.218261 3.781010 2.486820 1.343756 2.441555 18 H 4.878041 4.664346 3.487418 2.137388 2.702085 19 H 4.922436 4.224337 2.775700 2.144322 3.454254 6 7 8 9 10 6 C 0.000000 7 H 2.184282 0.000000 8 H 3.441869 2.493020 0.000000 9 H 2.129677 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 O 6.104605 7.030289 5.655527 5.653085 7.029336 12 O 4.911246 5.616480 4.958041 4.954145 5.614810 13 S 4.960008 5.833443 4.753892 4.753945 5.833476 14 C 4.218265 4.573170 2.637806 4.659123 5.305257 15 H 4.878044 4.765213 2.437780 5.614459 5.937106 16 H 4.922417 5.562951 3.718992 4.928955 6.006408 17 C 3.674687 5.305253 4.659122 2.637802 4.573166 18 H 4.044079 5.937102 5.614461 2.437770 4.765206 19 H 4.602886 6.006428 4.928982 3.718991 5.562961 11 12 13 14 15 11 O 0.000000 12 O 2.636084 0.000000 13 S 1.406021 1.404375 0.000000 14 C 3.713016 4.273266 3.350601 0.000000 15 H 4.254697 4.757741 3.945688 1.080181 0.000000 16 H 3.227435 4.447075 3.263640 1.081239 1.799062 17 C 3.710741 4.270505 3.350540 2.942048 4.022185 18 H 4.251286 4.753474 3.945632 4.022190 5.102295 19 H 3.225517 4.445140 3.263539 2.703667 3.726424 16 17 18 19 16 H 0.000000 17 C 2.703641 0.000000 18 H 3.726404 1.080186 0.000000 19 H 2.087209 1.081241 1.799055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5093756 0.5964269 0.5823374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9627929574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000375 0.000001 -0.000495 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123203763389E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019171 0.000004563 0.000040133 2 6 -0.000088507 -0.000007163 -0.000093718 3 6 -0.000186488 0.000005142 -0.000240394 4 6 -0.000185975 -0.000004488 -0.000239578 5 6 -0.000087906 0.000007385 -0.000093229 6 6 0.000019350 -0.000004521 0.000040290 7 1 0.000011314 -0.000001069 0.000010571 8 1 -0.000007816 -0.000000759 -0.000008905 9 1 -0.000007731 0.000000775 -0.000008845 10 1 0.000011328 0.000001060 0.000010581 11 8 -0.000006259 -0.000006206 0.000118747 12 8 0.000688095 -0.000007925 0.000485376 13 16 0.000493044 0.000012506 0.000843587 14 6 -0.000282081 -0.000006851 -0.000364150 15 1 -0.000023951 -0.000000495 -0.000032211 16 1 -0.000031047 -0.000000290 -0.000037325 17 6 -0.000280015 0.000007445 -0.000361891 18 1 -0.000023694 0.000000536 -0.000031928 19 1 -0.000030833 0.000000355 -0.000037110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843587 RMS 0.000202192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963407 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.26207 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869680 0.728553 0.523208 2 6 0 -1.925206 1.416537 -0.146298 3 6 0 -0.858334 0.744901 -0.908458 4 6 0 -0.857795 -0.743355 -0.909127 5 6 0 -1.924236 -1.416450 -0.147648 6 6 0 -2.869188 -0.729755 0.522504 7 1 0 -3.658041 1.227906 1.084941 8 1 0 -1.912910 2.506695 -0.153767 9 1 0 -1.911186 -2.506596 -0.156152 10 1 0 -3.657216 -1.230187 1.083745 11 8 0 3.158934 -0.001158 -0.104691 12 8 0 1.737640 -0.003843 2.114920 13 16 0 2.037026 0.001149 0.742794 14 6 0 0.063541 1.472361 -1.561587 15 1 0 0.071975 2.552464 -1.568585 16 1 0 0.865885 1.045216 -2.147121 17 6 0 0.064658 -1.469564 -1.562829 18 1 0 0.073874 -2.549659 -1.570789 19 1 0 0.866757 -1.041340 -2.147917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468897 1.473160 0.000000 4 C 2.875027 2.527134 1.488255 0.000000 5 C 2.438227 2.832988 2.527136 1.473161 0.000000 6 C 1.458308 2.438231 2.875030 2.468898 1.346696 7 H 1.089225 2.134068 3.470634 3.962771 3.393815 8 H 2.129670 1.090253 2.187605 3.499523 3.923167 9 H 3.441864 3.923170 3.499527 2.187607 1.090257 10 H 2.184279 3.393819 3.962775 3.470634 2.134067 11 O 6.104992 5.278264 4.164263 4.163182 5.276695 12 O 4.929234 4.532882 4.054690 4.053149 4.530342 13 S 4.965189 4.300359 3.415100 3.415130 4.300473 14 C 3.674698 2.441572 1.343737 2.486757 3.780967 15 H 4.044203 2.702214 2.137411 3.487373 4.664354 16 H 4.602758 3.454180 2.144156 2.775371 4.224034 17 C 4.218248 3.780966 2.486759 1.343736 2.441569 18 H 4.878115 4.664355 3.487380 2.137414 2.702209 19 H 4.922234 4.224061 2.775400 2.144172 3.454189 6 7 8 9 10 6 C 0.000000 7 H 2.184276 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129672 4.305615 5.013292 0.000000 10 H 1.089224 2.458094 4.305615 2.493026 0.000000 11 O 6.104301 7.028298 5.658210 5.655615 7.027289 12 O 4.928042 5.629515 4.977576 4.973476 5.627762 13 S 4.965248 5.835733 4.762728 4.762905 5.835822 14 C 4.218252 4.573187 2.637833 4.659066 5.305240 15 H 4.878120 4.765361 2.437945 5.614443 5.937184 16 H 4.922214 5.562868 3.719017 4.928635 6.006196 17 C 3.674696 5.305236 4.659064 2.637828 4.573183 18 H 4.044199 5.937179 5.614445 2.437933 4.765353 19 H 4.602773 6.006217 4.928665 3.719015 5.562879 11 12 13 14 15 11 O 0.000000 12 O 2.635670 0.000000 13 S 1.406028 1.404416 0.000000 14 C 3.724952 4.300987 3.371837 0.000000 15 H 4.265359 4.783028 3.963976 1.080158 0.000000 16 H 3.244148 4.474983 3.288352 1.081230 1.799109 17 C 3.722489 4.298028 3.371814 2.941926 4.022039 18 H 4.261678 4.778467 3.963995 4.022044 5.102123 19 H 3.242041 4.472875 3.288240 2.703263 3.725953 16 17 18 19 16 H 0.000000 17 C 2.703235 0.000000 18 H 3.725931 1.080164 0.000000 19 H 2.086556 1.081233 1.799102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011602 0.5946460 0.5794095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6839890026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000376 0.000001 -0.000493 Rot= 1.000000 0.000001 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124092093660E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.17D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017312 0.000004453 0.000035741 2 6 -0.000085805 -0.000006989 -0.000090930 3 6 -0.000179725 0.000005060 -0.000230563 4 6 -0.000179189 -0.000004415 -0.000229696 5 6 -0.000085184 0.000007202 -0.000090404 6 6 0.000017494 -0.000004402 0.000035918 7 1 0.000010782 -0.000001040 0.000009762 8 1 -0.000007560 -0.000000741 -0.000008605 9 1 -0.000007471 0.000000756 -0.000008541 10 1 0.000010796 0.000001033 0.000009773 11 8 -0.000012535 -0.000006554 0.000112824 12 8 0.000670990 -0.000008378 0.000464911 13 16 0.000476450 0.000013366 0.000815460 14 6 -0.000271490 -0.000006663 -0.000347954 15 1 -0.000023020 -0.000000475 -0.000030711 16 1 -0.000030001 -0.000000231 -0.000035604 17 6 -0.000269321 0.000007212 -0.000345590 18 1 -0.000022750 0.000000512 -0.000030414 19 1 -0.000029775 0.000000293 -0.000035380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815460 RMS 0.000195162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006241879 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.50643 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869359 0.728554 0.524374 2 6 0 -1.927712 1.416531 -0.149110 3 6 0 -0.863779 0.744895 -0.915382 4 6 0 -0.863218 -0.743335 -0.916027 5 6 0 -1.926723 -1.416437 -0.150444 6 6 0 -2.868860 -0.729755 0.523675 7 1 0 -3.655452 1.227898 1.089274 8 1 0 -1.915627 2.506687 -0.156885 9 1 0 -1.913871 -2.506580 -0.159245 10 1 0 -3.654619 -1.230183 1.088081 11 8 0 3.158986 -0.001314 -0.102533 12 8 0 1.752724 -0.004045 2.126144 13 16 0 2.042331 0.001310 0.751878 14 6 0 0.055482 1.472312 -1.572196 15 1 0 0.063808 2.552391 -1.579591 16 1 0 0.855948 1.044916 -2.160098 17 6 0 0.056663 -1.469494 -1.573361 18 1 0 0.065803 -2.549565 -1.581680 19 1 0 0.856894 -1.041016 -2.160802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468910 1.473168 0.000000 4 C 2.875032 2.527119 1.488230 0.000000 5 C 2.438222 2.832969 2.527121 1.473169 0.000000 6 C 1.458309 2.438226 2.875036 2.468911 1.346696 7 H 1.089220 2.134072 3.470646 3.962772 3.393805 8 H 2.129666 1.090251 2.187604 3.499500 3.923145 9 H 3.441857 3.923149 3.499504 2.187607 1.090254 10 H 2.184273 3.393810 3.962775 3.470646 2.134071 11 O 6.104642 5.280810 4.171353 4.170191 5.279138 12 O 4.946314 4.554166 4.081407 4.079768 4.551487 13 S 4.970447 4.309974 3.431931 3.432000 4.310172 14 C 3.674708 2.441587 1.343719 2.486697 3.780924 15 H 4.044319 2.702333 2.137435 3.487334 4.664361 16 H 4.602650 3.454119 2.144013 2.775083 4.223769 17 C 4.218235 3.780923 2.486698 1.343718 2.441583 18 H 4.878187 4.664363 3.487341 2.137439 2.702328 19 H 4.922043 4.223798 2.775115 2.144030 3.454128 6 7 8 9 10 6 C 0.000000 7 H 2.184270 0.000000 8 H 3.441856 2.493032 0.000000 9 H 2.129669 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305605 2.493033 0.000000 11 O 6.103907 7.026231 5.660805 5.658043 7.025161 12 O 4.945058 5.642796 4.997279 4.992955 5.640952 13 S 4.970547 5.838072 4.771603 4.771917 5.838223 14 C 4.218241 4.573204 2.637860 4.659009 5.305224 15 H 4.878191 4.765503 2.438102 5.614426 5.937258 16 H 4.922021 5.562791 3.719041 4.928330 6.005993 17 C 3.674705 5.305219 4.659007 2.637854 4.573199 18 H 4.044314 5.937252 5.614427 2.438090 4.765494 19 H 4.602667 6.006016 4.928362 3.719038 5.562802 11 12 13 14 15 11 O 0.000000 12 O 2.635257 0.000000 13 S 1.406038 1.404460 0.000000 14 C 3.736740 4.328739 3.393043 0.000000 15 H 4.275890 4.808355 3.982250 1.080136 0.000000 16 H 3.260699 4.502932 3.313039 1.081223 1.799154 17 C 3.734072 4.325564 3.393063 2.941807 4.021896 18 H 4.271913 4.803472 3.982352 4.021902 5.101957 19 H 3.258386 4.500636 3.312916 2.702876 3.725502 16 17 18 19 16 H 0.000000 17 C 2.702846 0.000000 18 H 3.725479 1.080142 0.000000 19 H 2.085932 1.081226 1.799146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931273 0.5928430 0.5764939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4075112339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000376 0.000001 -0.000492 Rot= 1.000000 0.000001 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124947722634E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.17D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.39D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015538 0.000004343 0.000031566 2 6 -0.000083122 -0.000006814 -0.000088171 3 6 -0.000172949 0.000004962 -0.000220824 4 6 -0.000172392 -0.000004326 -0.000219906 5 6 -0.000082477 0.000007020 -0.000087605 6 6 0.000015723 -0.000004281 0.000031763 7 1 0.000010263 -0.000001012 0.000008983 8 1 -0.000007309 -0.000000722 -0.000008316 9 1 -0.000007217 0.000000737 -0.000008247 10 1 0.000010278 0.000001006 0.000008996 11 8 -0.000018847 -0.000006916 0.000107027 12 8 0.000653699 -0.000008856 0.000444460 13 16 0.000459710 0.000014261 0.000787444 14 6 -0.000260839 -0.000006475 -0.000331955 15 1 -0.000022090 -0.000000457 -0.000029245 16 1 -0.000028925 -0.000000181 -0.000033898 17 6 -0.000258553 0.000006981 -0.000329476 18 1 -0.000021806 0.000000490 -0.000028932 19 1 -0.000028685 0.000000239 -0.000033664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787444 RMS 0.000188155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553465 at pt 143 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.75079 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869076 0.728555 0.525453 2 6 0 -1.930236 1.416525 -0.151945 3 6 0 -0.869223 0.744890 -0.922270 4 6 0 -0.868640 -0.743315 -0.922888 5 6 0 -1.929226 -1.416423 -0.153260 6 6 0 -2.868570 -0.729755 0.524760 7 1 0 -3.652920 1.227889 1.093469 8 1 0 -1.918358 2.506679 -0.160019 9 1 0 -1.916568 -2.506564 -0.162349 10 1 0 -3.652078 -1.230179 1.092279 11 8 0 3.158903 -0.001486 -0.100447 12 8 0 1.767985 -0.004266 2.137353 13 16 0 2.047639 0.001489 0.760981 14 6 0 0.047444 1.472264 -1.582712 15 1 0 0.055668 2.552319 -1.590479 16 1 0 0.846029 1.044628 -2.172981 17 6 0 0.048695 -1.469425 -1.583790 18 1 0 0.057768 -2.549474 -1.592442 19 1 0 0.847055 -1.040706 -2.173584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468923 1.473174 0.000000 4 C 2.875037 2.527102 1.488205 0.000000 5 C 2.438217 2.832949 2.527105 1.473175 0.000000 6 C 1.458310 2.438221 2.875041 2.468924 1.346696 7 H 1.089215 2.134076 3.470657 3.962771 3.393795 8 H 2.129662 1.090248 2.187604 3.499476 3.923123 9 H 3.441851 3.923127 3.499481 2.187607 1.090252 10 H 2.184267 3.393800 3.962775 3.470658 2.134075 11 O 6.104199 5.283251 4.178310 4.177059 5.281467 12 O 4.963626 4.575628 4.108211 4.106465 4.572796 13 S 4.975759 4.319635 3.448777 3.448887 4.319926 14 C 3.674718 2.441601 1.343702 2.486637 3.780882 15 H 4.044430 2.702448 2.137458 3.487295 4.664367 16 H 4.602548 3.454061 2.143877 2.774808 4.223516 17 C 4.218223 3.780880 2.486639 1.343701 2.441597 18 H 4.878255 4.664369 3.487302 2.137463 2.702442 19 H 4.921861 4.223547 2.774842 2.143896 3.454071 6 7 8 9 10 6 C 0.000000 7 H 2.184264 0.000000 8 H 3.441850 2.493038 0.000000 9 H 2.129665 4.305593 5.013244 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 O 6.103416 7.024083 5.663305 5.660359 7.022945 12 O 4.962301 5.656334 5.017159 5.012590 5.654390 13 S 4.975904 5.840460 4.780518 4.780984 5.840680 14 C 4.218229 4.573222 2.637887 4.658953 5.305208 15 H 4.878260 4.765640 2.438254 5.614408 5.937328 16 H 4.921837 5.562717 3.719065 4.928037 6.005800 17 C 3.674714 5.305202 4.658951 2.637880 4.573216 18 H 4.044425 5.937322 5.614409 2.438240 4.765630 19 H 4.602566 6.005825 4.928072 3.719062 5.562729 11 12 13 14 15 11 O 0.000000 12 O 2.634845 0.000000 13 S 1.406050 1.404507 0.000000 14 C 3.748363 4.356522 3.414213 0.000000 15 H 4.286278 4.833724 4.000506 1.080115 0.000000 16 H 3.277063 4.530911 3.337685 1.081216 1.799197 17 C 3.745471 4.353109 3.414281 2.941690 4.021756 18 H 4.281977 4.828487 4.000699 4.021763 5.101794 19 H 3.274525 4.528409 3.337550 2.702503 3.725068 16 17 18 19 16 H 0.000000 17 C 2.702471 0.000000 18 H 3.725044 1.080122 0.000000 19 H 2.085334 1.081220 1.799189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852773 0.5910182 0.5735916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1334331586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000377 0.000001 -0.000490 Rot= 1.000000 0.000001 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125770725978E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.17D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013812 0.000004238 0.000027559 2 6 -0.000080443 -0.000006639 -0.000085411 3 6 -0.000166124 0.000004867 -0.000211132 4 6 -0.000165544 -0.000004233 -0.000210159 5 6 -0.000079771 0.000006837 -0.000084801 6 6 0.000014000 -0.000004165 0.000027775 7 1 0.000009751 -0.000000983 0.000008229 8 1 -0.000007061 -0.000000705 -0.000008032 9 1 -0.000006966 0.000000718 -0.000007957 10 1 0.000009766 0.000000980 0.000008246 11 8 -0.000025227 -0.000007295 0.000101302 12 8 0.000636146 -0.000009359 0.000423939 13 16 0.000442823 0.000015196 0.000759431 14 6 -0.000250088 -0.000006286 -0.000316079 15 1 -0.000021156 -0.000000442 -0.000027802 16 1 -0.000027819 -0.000000135 -0.000032203 17 6 -0.000247678 0.000006748 -0.000313472 18 1 -0.000020857 0.000000469 -0.000027474 19 1 -0.000027564 0.000000191 -0.000031958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759431 RMS 0.000181144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905381 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.99515 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868834 0.728556 0.526444 2 6 0 -1.932777 1.416519 -0.154803 3 6 0 -0.874665 0.744884 -0.929119 4 6 0 -0.874056 -0.743294 -0.929707 5 6 0 -1.931745 -1.416410 -0.156097 6 6 0 -2.868320 -0.729755 0.525757 7 1 0 -3.650448 1.227881 1.097523 8 1 0 -1.921106 2.506670 -0.163169 9 1 0 -1.919280 -2.506548 -0.165467 10 1 0 -3.649597 -1.230175 1.096336 11 8 0 3.158675 -0.001674 -0.098441 12 8 0 1.783432 -0.004510 2.148544 13 16 0 2.052946 0.001687 0.770103 14 6 0 0.039431 1.472216 -1.593128 15 1 0 0.047560 2.552250 -1.601247 16 1 0 0.836135 1.044352 -2.185758 17 6 0 0.040759 -1.469357 -1.594113 18 1 0 0.049775 -2.549384 -1.603071 19 1 0 0.837250 -1.040407 -2.186250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468935 1.473181 0.000000 4 C 2.875040 2.527086 1.488179 0.000000 5 C 2.438211 2.832930 2.527088 1.473182 0.000000 6 C 1.458311 2.438216 2.875045 2.468937 1.346697 7 H 1.089210 2.134080 3.470668 3.962770 3.393785 8 H 2.129659 1.090245 2.187603 3.499452 3.923101 9 H 3.441844 3.923105 3.499457 2.187606 1.090250 10 H 2.184261 3.393791 3.962775 3.470668 2.134078 11 O 6.103653 5.285579 4.185118 4.183769 5.283671 12 O 4.981182 4.597276 4.135103 4.133240 4.594276 13 S 4.981127 4.329341 3.465632 3.465789 4.329735 14 C 3.674728 2.441616 1.343686 2.486579 3.780841 15 H 4.044537 2.702558 2.137481 3.487256 4.664372 16 H 4.602452 3.454007 2.143749 2.774544 4.223273 17 C 4.218212 3.780839 2.486580 1.343685 2.441611 18 H 4.878320 4.664374 3.487263 2.137486 2.702552 19 H 4.921687 4.223306 2.774581 2.143769 3.454017 6 7 8 9 10 6 C 0.000000 7 H 2.184257 0.000000 8 H 3.441843 2.493045 0.000000 9 H 2.129662 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305584 2.493045 0.000000 11 O 6.102819 7.021844 5.665701 5.662554 7.020633 12 O 4.979780 5.670140 5.037226 5.032386 5.668086 13 S 4.981322 5.842898 4.789471 4.790105 5.843194 14 C 4.218219 4.573239 2.637913 4.658898 5.305193 15 H 4.878325 4.765771 2.438399 5.614389 5.937396 16 H 4.921662 5.562647 3.719089 4.927756 6.005615 17 C 3.674724 5.305186 4.658896 2.637906 4.573233 18 H 4.044532 5.937389 5.614390 2.438384 4.765760 19 H 4.602471 6.005642 4.927793 3.719085 5.562660 11 12 13 14 15 11 O 0.000000 12 O 2.634434 0.000000 13 S 1.406065 1.404555 0.000000 14 C 3.759804 4.384332 3.435340 0.000000 15 H 4.296509 4.859136 4.018736 1.080095 0.000000 16 H 3.293213 4.558909 3.362274 1.081210 1.799239 17 C 3.756665 4.380659 3.435460 2.941574 4.021619 18 H 4.291853 4.853511 4.019031 4.021626 5.101635 19 H 3.290430 4.556181 3.362127 2.702144 3.724651 16 17 18 19 16 H 0.000000 17 C 2.702110 0.000000 18 H 3.724624 1.080102 0.000000 19 H 2.084759 1.081214 1.799230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776111 0.5891722 0.5707032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8618311297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000377 0.000001 -0.000488 Rot= 1.000000 0.000001 -0.000062 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126561073533E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.48D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.17D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012100 0.000004128 0.000023697 2 6 -0.000077752 -0.000006457 -0.000082636 3 6 -0.000159233 0.000004759 -0.000201451 4 6 -0.000158624 -0.000004129 -0.000200416 5 6 -0.000077050 0.000006650 -0.000081982 6 6 0.000012295 -0.000004046 0.000023938 7 1 0.000009239 -0.000000954 0.000007496 8 1 -0.000006817 -0.000000686 -0.000007751 9 1 -0.000006717 0.000000698 -0.000007670 10 1 0.000009252 0.000000953 0.000007513 11 8 -0.000031686 -0.000007688 0.000095626 12 8 0.000618287 -0.000009890 0.000403298 13 16 0.000425805 0.000016165 0.000731350 14 6 -0.000239219 -0.000006088 -0.000300284 15 1 -0.000020216 -0.000000426 -0.000026376 16 1 -0.000026681 -0.000000096 -0.000030518 17 6 -0.000236670 0.000006509 -0.000297540 18 1 -0.000019900 0.000000451 -0.000026031 19 1 -0.000026412 0.000000146 -0.000030262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731350 RMS 0.000174115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007303113 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.23951 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868636 0.728556 0.527343 2 6 0 -1.935338 1.416514 -0.157687 3 6 0 -0.880101 0.744878 -0.935928 4 6 0 -0.879464 -0.743273 -0.936484 5 6 0 -1.934281 -1.416396 -0.158957 6 6 0 -2.868113 -0.729755 0.526663 7 1 0 -3.648042 1.227872 1.101430 8 1 0 -1.923873 2.506662 -0.166340 9 1 0 -1.922006 -2.506532 -0.168601 10 1 0 -3.647182 -1.230171 1.100249 11 8 0 3.158289 -0.001881 -0.096521 12 8 0 1.799073 -0.004779 2.159717 13 16 0 2.058250 0.001907 0.779246 14 6 0 0.031450 1.472169 -1.603442 15 1 0 0.039488 2.552182 -1.611893 16 1 0 0.826278 1.044085 -2.198417 17 6 0 0.032861 -1.469290 -1.604324 18 1 0 0.041829 -2.549297 -1.613565 19 1 0 0.827491 -1.040119 -2.198788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468947 1.473186 0.000000 4 C 2.875044 2.527068 1.488152 0.000000 5 C 2.438206 2.832910 2.527071 1.473187 0.000000 6 C 1.458312 2.438211 2.875049 2.468948 1.346697 7 H 1.089204 2.134084 3.470678 3.962768 3.393775 8 H 2.129656 1.090243 2.187603 3.499427 3.923079 9 H 3.441837 3.923084 3.499432 2.187606 1.090248 10 H 2.184255 3.393781 3.962773 3.470678 2.134082 11 O 6.102997 5.287781 4.191760 4.190304 5.285738 12 O 4.998993 4.619120 4.162088 4.160096 4.615934 13 S 4.986551 4.339091 3.482490 3.482699 4.339599 14 C 3.674738 2.441631 1.343671 2.486521 3.780800 15 H 4.044641 2.702664 2.137503 3.487216 4.664376 16 H 4.602360 3.453955 2.143626 2.774290 4.223039 17 C 4.218201 3.780797 2.486522 1.343670 2.441625 18 H 4.878382 4.664378 3.487225 2.137508 2.702658 19 H 4.921520 4.223075 2.774329 2.143648 3.453967 6 7 8 9 10 6 C 0.000000 7 H 2.184250 0.000000 8 H 3.441836 2.493051 0.000000 9 H 2.129659 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305574 2.493052 0.000000 11 O 6.102104 7.019510 5.667983 5.664615 7.018218 12 O 4.997507 5.684229 5.057490 5.052352 5.682055 13 S 4.986801 5.845388 4.798462 4.799284 5.845769 14 C 4.218209 4.573256 2.637939 4.658844 5.305178 15 H 4.878388 4.765899 2.438540 5.614369 5.937461 16 H 4.921494 5.562581 3.719112 4.927485 6.005438 17 C 3.674734 5.305171 4.658841 2.637931 4.573249 18 H 4.044635 5.937453 5.614371 2.438523 4.765887 19 H 4.602380 6.005466 4.927525 3.719108 5.562595 11 12 13 14 15 11 O 0.000000 12 O 2.634025 0.000000 13 S 1.406082 1.404606 0.000000 14 C 3.771042 4.412169 3.456414 0.000000 15 H 4.306566 4.884591 4.036936 1.080076 0.000000 16 H 3.309121 4.586914 3.386793 1.081204 1.799279 17 C 3.767633 4.408208 3.456592 2.941459 4.021484 18 H 4.301519 4.878538 4.037343 4.021492 5.101479 19 H 3.306067 4.583936 3.386632 2.701798 3.724247 16 17 18 19 16 H 0.000000 17 C 2.701761 0.000000 18 H 3.724219 1.080084 0.000000 19 H 2.084205 1.081209 1.799269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701300 0.5873054 0.5678296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5927858117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000377 0.000001 -0.000486 Rot= 1.000000 0.000001 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127318682033E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.17D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010384 0.000004023 0.000019958 2 6 -0.000075050 -0.000006270 -0.000079834 3 6 -0.000152261 0.000004647 -0.000191760 4 6 -0.000151624 -0.000004019 -0.000190660 5 6 -0.000074312 0.000006458 -0.000079128 6 6 0.000010582 -0.000003927 0.000020220 7 1 0.000008720 -0.000000925 0.000006780 8 1 -0.000006571 -0.000000667 -0.000007471 9 1 -0.000006467 0.000000678 -0.000007383 10 1 0.000008735 0.000000925 0.000006800 11 8 -0.000038228 -0.000008098 0.000089997 12 8 0.000600105 -0.000010449 0.000382506 13 16 0.000408695 0.000017176 0.000703164 14 6 -0.000228229 -0.000005881 -0.000284548 15 1 -0.000019271 -0.000000411 -0.000024968 16 1 -0.000025515 -0.000000059 -0.000028841 17 6 -0.000225528 0.000006261 -0.000281658 18 1 -0.000018936 0.000000432 -0.000024602 19 1 -0.000025229 0.000000105 -0.000028573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703164 RMS 0.000167062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007756719 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.48387 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868487 0.728557 0.528146 2 6 0 -1.937920 1.416508 -0.160598 3 6 0 -0.885530 0.744873 -0.942693 4 6 0 -0.884862 -0.743253 -0.943213 5 6 0 -1.936836 -1.416383 -0.161841 6 6 0 -2.867954 -0.729754 0.527475 7 1 0 -3.645709 1.227864 1.105184 8 1 0 -1.926660 2.506654 -0.169534 9 1 0 -1.924749 -2.506516 -0.171752 10 1 0 -3.644838 -1.230167 1.104009 11 8 0 3.157729 -0.002109 -0.094696 12 8 0 1.814919 -0.005077 2.170871 13 16 0 2.063552 0.002151 0.788411 14 6 0 0.023505 1.472123 -1.613647 15 1 0 0.031455 2.552115 -1.622414 16 1 0 0.816468 1.043829 -2.210945 17 6 0 0.025009 -1.469223 -1.614415 18 1 0 0.033936 -2.549211 -1.623917 19 1 0 0.817790 -1.039840 -2.211184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468958 1.473192 0.000000 4 C 2.875046 2.527051 1.488125 0.000000 5 C 2.438200 2.832891 2.527054 1.473193 0.000000 6 C 1.458312 2.438206 2.875052 2.468960 1.346698 7 H 1.089199 2.134088 3.470688 3.962765 3.393765 8 H 2.129653 1.090240 2.187602 3.499402 3.923057 9 H 3.441831 3.923062 3.499408 2.187605 1.090246 10 H 2.184248 3.393772 3.962771 3.470688 2.134086 11 O 6.102219 5.289845 4.198216 4.196643 5.287653 12 O 5.017076 4.641170 4.189168 4.187032 4.637779 13 S 4.992034 4.348885 3.499348 3.499613 4.349520 14 C 3.674749 2.441646 1.343657 2.486463 3.780760 15 H 4.044742 2.702767 2.137524 3.487177 4.664378 16 H 4.602272 3.453907 2.143510 2.774045 4.222814 17 C 4.218190 3.780757 2.486465 1.343656 2.441639 18 H 4.878442 4.664381 3.487186 2.137529 2.702760 19 H 4.921361 4.222853 2.774088 2.143534 3.453919 6 7 8 9 10 6 C 0.000000 7 H 2.184244 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129657 4.305562 5.013171 0.000000 10 H 1.089199 2.458032 4.305563 2.493059 0.000000 11 O 6.101264 7.017073 5.670141 5.666531 7.015692 12 O 5.015497 5.698621 5.077962 5.072494 5.696314 13 S 4.992347 5.847937 4.807492 4.808520 5.848412 14 C 4.218199 4.573274 2.637965 4.658790 5.305164 15 H 4.878449 4.766022 2.438676 5.614348 5.937523 16 H 4.921332 5.562518 3.719136 4.927223 6.005267 17 C 3.674744 5.305155 4.658787 2.637956 4.573266 18 H 4.044734 5.937514 5.614351 2.438658 4.766009 19 H 4.602294 6.005298 4.927267 3.719131 5.562533 11 12 13 14 15 11 O 0.000000 12 O 2.633618 0.000000 13 S 1.406101 1.404659 0.000000 14 C 3.782054 4.440030 3.477426 0.000000 15 H 4.316430 4.910090 4.055096 1.080057 0.000000 16 H 3.324755 4.614913 3.411223 1.081200 1.799318 17 C 3.778346 4.435752 3.477667 2.941347 4.021352 18 H 4.310954 4.903563 4.055627 4.021360 5.101327 19 H 3.321403 4.611660 3.411046 2.701462 3.723858 16 17 18 19 16 H 0.000000 17 C 2.701423 0.000000 18 H 3.723827 1.080066 0.000000 19 H 2.083669 1.081205 1.799308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628361 0.5854181 0.5649715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3263850122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000377 0.000001 -0.000484 Rot= 1.000000 0.000001 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128043456733E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008642 0.000003909 0.000016332 2 6 -0.000072334 -0.000006072 -0.000076998 3 6 -0.000145212 0.000004527 -0.000182062 4 6 -0.000144546 -0.000003896 -0.000180888 5 6 -0.000071555 0.000006255 -0.000076241 6 6 0.000008846 -0.000003800 0.000016621 7 1 0.000008195 -0.000000894 0.000006082 8 1 -0.000006327 -0.000000647 -0.000007190 9 1 -0.000006217 0.000000658 -0.000007096 10 1 0.000008209 0.000000896 0.000006104 11 8 -0.000044842 -0.000008523 0.000084433 12 8 0.000581602 -0.000011038 0.000361553 13 16 0.000391540 0.000018225 0.000674863 14 6 -0.000217121 -0.000005662 -0.000268869 15 1 -0.000018320 -0.000000396 -0.000023571 16 1 -0.000024322 -0.000000025 -0.000027176 17 6 -0.000214256 0.000006001 -0.000265821 18 1 -0.000017965 0.000000413 -0.000023185 19 1 -0.000024017 0.000000068 -0.000026893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674863 RMS 0.000159990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008274808 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.72823 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868391 0.728558 0.528848 2 6 0 -1.940525 1.416503 -0.163537 3 6 0 -0.890946 0.744867 -0.949412 4 6 0 -0.890244 -0.743232 -0.949891 5 6 0 -1.939411 -1.416369 -0.164749 6 6 0 -2.867849 -0.729753 0.528186 7 1 0 -3.643457 1.227857 1.108777 8 1 0 -1.929469 2.506646 -0.172751 9 1 0 -1.927510 -2.506500 -0.174923 10 1 0 -3.642575 -1.230162 1.107609 11 8 0 3.156980 -0.002361 -0.092976 12 8 0 1.830982 -0.005406 2.182004 13 16 0 2.068848 0.002423 0.797599 14 6 0 0.015602 1.472078 -1.623736 15 1 0 0.023469 2.552051 -1.632805 16 1 0 0.806717 1.043581 -2.223330 17 6 0 0.017211 -1.469157 -1.624378 18 1 0 0.026105 -2.549126 -1.634120 19 1 0 0.808159 -1.039571 -2.223421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468969 1.473197 0.000000 4 C 2.875048 2.527033 1.488098 0.000000 5 C 2.438195 2.832872 2.527036 1.473198 0.000000 6 C 1.458311 2.438201 2.875055 2.468970 1.346699 7 H 1.089194 2.134092 3.470697 3.962762 3.393755 8 H 2.129651 1.090238 2.187601 3.499377 3.923035 9 H 3.441824 3.923041 3.499383 2.187604 1.090244 10 H 2.184242 3.393762 3.962769 3.470697 2.134089 11 O 6.101312 5.291759 4.204467 4.202763 5.289402 12 O 5.035449 4.663438 4.216346 4.214051 4.659821 13 S 4.997582 4.358724 3.516198 3.516525 4.359498 14 C 3.674760 2.441660 1.343644 2.486407 3.780720 15 H 4.044839 2.702867 2.137544 3.487137 4.664380 16 H 4.602189 3.453861 2.143399 2.773810 4.222597 17 C 4.218179 3.780717 2.486409 1.343642 2.441653 18 H 4.878500 4.664383 3.487148 2.137550 2.702859 19 H 4.921208 4.222639 2.773856 2.143424 3.453874 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.441823 2.493065 0.000000 9 H 2.129655 4.305552 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493066 0.000000 11 O 6.100287 7.014527 5.672164 5.668286 7.013049 12 O 5.033766 5.713339 5.098654 5.092822 5.710883 13 S 4.997963 5.850551 4.816560 4.817818 5.851131 14 C 4.218189 4.573291 2.637990 4.658737 5.305150 15 H 4.878507 4.766141 2.438808 5.614327 5.937582 16 H 4.921177 5.562458 3.719159 4.926971 6.005103 17 C 3.674754 5.305140 4.658733 2.637980 4.573282 18 H 4.044831 5.937573 5.614330 2.438788 4.766127 19 H 4.602213 6.005136 4.927018 3.719154 5.562474 11 12 13 14 15 11 O 0.000000 12 O 2.633214 0.000000 13 S 1.406122 1.404713 0.000000 14 C 3.792816 4.467911 3.498366 0.000000 15 H 4.326082 4.935631 4.073210 1.080040 0.000000 16 H 3.340081 4.642894 3.435549 1.081196 1.799355 17 C 3.788778 4.463281 3.498676 2.941236 4.021222 18 H 4.320130 4.928580 4.073876 4.021231 5.101178 19 H 3.336400 4.639336 3.435353 2.701138 3.723481 16 17 18 19 16 H 0.000000 17 C 2.701095 0.000000 18 H 3.723448 1.080050 0.000000 19 H 2.083152 1.081201 1.799345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557317 0.5835104 0.5621296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0627216296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000377 0.000001 -0.000481 Rot= 1.000000 0.000001 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128735337914E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006859 0.000003790 0.000012814 2 6 -0.000069603 -0.000005862 -0.000074130 3 6 -0.000138099 0.000004401 -0.000172355 4 6 -0.000137400 -0.000003762 -0.000171105 5 6 -0.000068782 0.000006041 -0.000073319 6 6 0.000007074 -0.000003667 0.000013133 7 1 0.000007658 -0.000000861 0.000005401 8 1 -0.000006082 -0.000000625 -0.000006908 9 1 -0.000005965 0.000000636 -0.000006806 10 1 0.000007673 0.000000866 0.000005427 11 8 -0.000051511 -0.000008962 0.000078961 12 8 0.000562795 -0.000011656 0.000340438 13 16 0.000374412 0.000019311 0.000646474 14 6 -0.000205919 -0.000005430 -0.000253268 15 1 -0.000017365 -0.000000381 -0.000022187 16 1 -0.000023105 0.000000005 -0.000025521 17 6 -0.000202873 0.000005728 -0.000250046 18 1 -0.000016988 0.000000394 -0.000021780 19 1 -0.000022780 0.000000035 -0.000025223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646474 RMS 0.000152908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008870949 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.97259 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868357 0.728559 0.529443 2 6 0 -1.943154 1.416498 -0.166505 3 6 0 -0.896348 0.744861 -0.956078 4 6 0 -0.895608 -0.743210 -0.956513 5 6 0 -1.942008 -1.416355 -0.167684 6 6 0 -2.867802 -0.729751 0.528793 7 1 0 -3.641298 1.227849 1.112198 8 1 0 -1.932303 2.506638 -0.175994 9 1 0 -1.930289 -2.506484 -0.178113 10 1 0 -3.640404 -1.230157 1.111039 11 8 0 3.156025 -0.002639 -0.091371 12 8 0 1.847276 -0.005772 2.193114 13 16 0 2.074138 0.002726 0.806811 14 6 0 0.007750 1.472034 -1.633702 15 1 0 0.015534 2.551988 -1.643060 16 1 0 0.797035 1.043341 -2.235556 17 6 0 0.009474 -1.469092 -1.634203 18 1 0 0.018343 -2.549044 -1.644167 19 1 0 0.798612 -1.039310 -2.235484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468979 1.473202 0.000000 4 C 2.875049 2.527015 1.488071 0.000000 5 C 2.438189 2.832853 2.527018 1.473203 0.000000 6 C 1.458311 2.438196 2.875057 2.468981 1.346700 7 H 1.089189 2.134095 3.470705 3.962758 3.393744 8 H 2.129649 1.090236 2.187599 3.499351 3.923014 9 H 3.441818 3.923020 3.499358 2.187603 1.090242 10 H 2.184235 3.393753 3.962766 3.470705 2.134093 11 O 6.100266 5.293508 4.210488 4.208639 5.290969 12 O 5.054130 4.685938 4.243623 4.241153 4.682070 13 S 5.003201 4.368608 3.533034 3.533429 4.369537 14 C 3.674771 2.441675 1.343632 2.486352 3.780681 15 H 4.044933 2.702963 2.137564 3.487099 4.664380 16 H 4.602109 3.453818 2.143293 2.773583 4.222388 17 C 4.218169 3.780678 2.486354 1.343630 2.441667 18 H 4.878555 4.664384 3.487110 2.137571 2.702954 19 H 4.921061 4.222433 2.773632 2.143320 3.453832 6 7 8 9 10 6 C 0.000000 7 H 2.184229 0.000000 8 H 3.441817 2.493071 0.000000 9 H 2.129653 4.305542 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493073 0.000000 11 O 6.099164 7.011867 5.674038 5.669864 7.010281 12 O 5.052334 5.728406 5.119579 5.113343 5.725787 13 S 5.003658 5.853238 4.825666 4.827178 5.853934 14 C 4.218180 4.573308 2.638015 4.658684 5.305136 15 H 4.878564 4.766257 2.438935 5.614306 5.937639 16 H 4.921028 5.562401 3.719183 4.926727 6.004945 17 C 3.674765 5.305125 4.658680 2.638003 4.573298 18 H 4.044924 5.937629 5.614309 2.438913 4.766241 19 H 4.602135 6.004980 4.926778 3.719177 5.562418 11 12 13 14 15 11 O 0.000000 12 O 2.632814 0.000000 13 S 1.406144 1.404769 0.000000 14 C 3.803298 4.495808 3.519223 0.000000 15 H 4.335498 4.961214 4.091266 1.080023 0.000000 16 H 3.355061 4.670842 3.459750 1.081193 1.799392 17 C 3.798895 4.490789 3.519608 2.941127 4.021095 18 H 4.329019 4.953580 4.092080 4.021105 5.101033 19 H 3.351015 4.666945 3.459532 2.700824 3.723117 16 17 18 19 16 H 0.000000 17 C 2.700778 0.000000 18 H 3.723081 1.080034 0.000000 19 H 2.082652 1.081198 1.799381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488202 0.5815826 0.5593048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.8018992802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000376 0.000001 -0.000478 Rot= 1.000000 0.000001 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129394321451E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.15D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.38D-09 Max=6.17D-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 6 0.000005033 0.000003662 0.000009407 2 6 -0.000066867 -0.000005638 -0.000071236 3 6 -0.000130939 0.000004267 -0.000162663 4 6 -0.000130200 -0.000003615 -0.000161326 5 6 -0.000065996 0.000005812 -0.000070360 6 6 0.000005254 -0.000003523 0.000009754 7 1 0.000007108 -0.000000826 0.000004739 8 1 -0.000005837 -0.000000603 -0.000006623 9 1 -0.000005714 0.000000612 -0.000006514 10 1 0.000007125 0.000000832 0.000004767 11 8 -0.000058208 -0.000009416 0.000073634 12 8 0.000543724 -0.000012309 0.000319179 13 16 0.000357375 0.000020441 0.000618025 14 6 -0.000194647 -0.000005185 -0.000237765 15 1 -0.000016408 -0.000000365 -0.000020820 16 1 -0.000021868 0.000000033 -0.000023884 17 6 -0.000191407 0.000005444 -0.000234359 18 1 -0.000016007 0.000000374 -0.000020387 19 1 -0.000021521 0.000000004 -0.000023569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618025 RMS 0.000145832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009559811 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.21695 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868391 0.728561 0.529924 2 6 0 -1.945810 1.416493 -0.169505 3 6 0 -0.901731 0.744855 -0.962688 4 6 0 -0.900948 -0.743189 -0.963073 5 6 0 -1.944627 -1.416341 -0.170645 6 6 0 -2.867823 -0.729749 0.529286 7 1 0 -3.639244 1.227842 1.115435 8 1 0 -1.935163 2.506631 -0.179265 9 1 0 -1.933090 -2.506467 -0.181323 10 1 0 -3.638336 -1.230152 1.114287 11 8 0 3.154846 -0.002947 -0.089895 12 8 0 1.863814 -0.006179 2.204198 13 16 0 2.079421 0.003063 0.816048 14 6 0 -0.000044 1.471991 -1.643534 15 1 0 0.007658 2.551927 -1.653171 16 1 0 0.787438 1.043111 -2.247608 17 6 0 0.001809 -1.469029 -1.643879 18 1 0 0.010660 -2.548963 -1.654046 19 1 0 0.789165 -1.039058 -2.247353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468989 1.473207 0.000000 4 C 2.875050 2.526997 1.488044 0.000000 5 C 2.438183 2.832834 2.527000 1.473208 0.000000 6 C 1.458310 2.438191 2.875059 2.468990 1.346701 7 H 1.089183 2.134099 3.470713 3.962754 3.393734 8 H 2.129647 1.090233 2.187598 3.499326 3.922992 9 H 3.441811 3.922999 3.499333 2.187602 1.090240 10 H 2.184228 3.393744 3.962762 3.470713 2.134096 11 O 6.099070 5.295077 4.216254 4.214245 5.292337 12 O 5.073145 4.708683 4.271003 4.268337 4.704536 13 S 5.008898 4.378537 3.549849 3.550319 4.379639 14 C 3.674781 2.441689 1.343621 2.486298 3.780643 15 H 4.045024 2.703056 2.137584 3.487060 4.664381 16 H 4.602033 3.453776 2.143191 2.773363 4.222186 17 C 4.218158 3.780639 2.486300 1.343618 2.441681 18 H 4.878608 4.664384 3.487072 2.137591 2.703046 19 H 4.920920 4.222235 2.773417 2.143221 3.453791 6 7 8 9 10 6 C 0.000000 7 H 2.184222 0.000000 8 H 3.441810 2.493078 0.000000 9 H 2.129652 4.305532 5.013099 0.000000 10 H 1.089182 2.457994 4.305533 2.493080 0.000000 11 O 6.097883 7.009088 5.675751 5.671249 7.007382 12 O 5.071220 5.743853 5.140752 5.134066 5.741051 13 S 5.009439 5.856009 4.834810 4.836604 5.856835 14 C 4.218171 4.573324 2.638038 4.658633 5.305122 15 H 4.878618 4.766369 2.439058 5.614285 5.937694 16 H 4.920885 5.562346 3.719205 4.926491 6.004793 17 C 3.674774 5.305109 4.658628 2.638026 4.573313 18 H 4.045015 5.937683 5.614288 2.439033 4.766351 19 H 4.602060 6.004830 4.926546 3.719199 5.562365 11 12 13 14 15 11 O 0.000000 12 O 2.632421 0.000000 13 S 1.406167 1.404825 0.000000 14 C 3.813472 4.523715 3.539982 0.000000 15 H 4.344653 4.986835 4.109252 1.080006 0.000000 16 H 3.369656 4.698742 3.483807 1.081190 1.799428 17 C 3.808662 4.518262 3.540448 2.941021 4.020971 18 H 4.337589 4.978552 4.110228 4.020982 5.100891 19 H 3.365204 4.694467 3.483562 2.700522 3.722765 16 17 18 19 16 H 0.000000 17 C 2.700472 0.000000 18 H 3.722727 1.080019 0.000000 19 H 2.082170 1.081196 1.799416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421057 0.5796347 0.5564978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5440326244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130020485684E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.13D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.15D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.26D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003153 0.000003522 0.000006115 2 6 -0.000064135 -0.000005396 -0.000068317 3 6 -0.000123754 0.000004118 -0.000153009 4 6 -0.000122979 -0.000003462 -0.000151579 5 6 -0.000063205 0.000005571 -0.000067377 6 6 0.000003387 -0.000003366 0.000006492 7 1 0.000006549 -0.000000788 0.000004098 8 1 -0.000005594 -0.000000576 -0.000006337 9 1 -0.000005462 0.000000588 -0.000006220 10 1 0.000006563 0.000000797 0.000004130 11 8 -0.000064905 -0.000009892 0.000068499 12 8 0.000524433 -0.000012998 0.000297795 13 16 0.000340511 0.000021621 0.000589582 14 6 -0.000183344 -0.000004927 -0.000222400 15 1 -0.000015451 -0.000000346 -0.000019468 16 1 -0.000020612 0.000000056 -0.000022265 17 6 -0.000179885 0.000005149 -0.000218793 18 1 -0.000015023 0.000000356 -0.000019010 19 1 -0.000020246 -0.000000026 -0.000021933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589582 RMS 0.000138785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010360413 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.46131 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868502 0.728562 0.530282 2 6 0 -1.948496 1.416489 -0.172538 3 6 0 -0.907091 0.744850 -0.969236 4 6 0 -0.906260 -0.743167 -0.969564 5 6 0 -1.947272 -1.416326 -0.173634 6 6 0 -2.867921 -0.729747 0.529659 7 1 0 -3.637309 1.227835 1.118474 8 1 0 -1.938052 2.506623 -0.182565 9 1 0 -1.935912 -2.506450 -0.184553 10 1 0 -3.636386 -1.230146 1.117338 11 8 0 3.153422 -0.003288 -0.088558 12 8 0 1.880612 -0.006633 2.215253 13 16 0 2.084697 0.003440 0.825310 14 6 0 -0.007772 1.471950 -1.653223 15 1 0 -0.000152 2.551869 -1.663130 16 1 0 0.777939 1.042889 -2.259467 17 6 0 -0.005774 -1.468967 -1.653392 18 1 0 0.003067 -2.548885 -1.663744 19 1 0 0.779835 -1.038815 -2.259008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468998 1.473211 0.000000 4 C 2.875051 2.526978 1.488017 0.000000 5 C 2.438177 2.832815 2.526982 1.473212 0.000000 6 C 1.458309 2.438186 2.875061 2.469000 1.346702 7 H 1.089178 2.134102 3.470720 3.962749 3.393723 8 H 2.129645 1.090231 2.187596 3.499300 3.922970 9 H 3.441805 3.922978 3.499308 2.187600 1.090238 10 H 2.184220 3.393734 3.962758 3.470720 2.134099 11 O 6.097716 5.296451 4.221738 4.219551 5.293486 12 O 5.092516 4.731690 4.298486 4.295602 4.727230 13 S 5.014681 4.388514 3.566634 3.567186 4.389806 14 C 3.674792 2.441703 1.343610 2.486245 3.780606 15 H 4.045112 2.703146 2.137603 3.487022 4.664380 16 H 4.601960 3.453737 2.143094 2.773152 4.221991 17 C 4.218148 3.780602 2.486247 1.343607 2.441693 18 H 4.878659 4.664384 3.487036 2.137611 2.703135 19 H 4.920785 4.222045 2.773210 2.143126 3.453753 6 7 8 9 10 6 C 0.000000 7 H 2.184214 0.000000 8 H 3.441803 2.493085 0.000000 9 H 2.129651 4.305522 5.013075 0.000000 10 H 1.089177 2.457982 4.305523 2.493088 0.000000 11 O 6.096434 7.006185 5.677289 5.672421 7.004346 12 O 5.090450 5.759712 5.162188 5.154999 5.756706 13 S 5.015316 5.858877 4.843991 4.846099 5.859847 14 C 4.218163 4.573340 2.638061 4.658582 5.305108 15 H 4.878670 4.766477 2.439176 5.614263 5.937747 16 H 4.920747 5.562294 3.719227 4.926263 6.004646 17 C 3.674784 5.305094 4.658577 2.638047 4.573327 18 H 4.045102 5.937734 5.614267 2.439149 4.766457 19 H 4.601989 6.004686 4.926323 3.719220 5.562314 11 12 13 14 15 11 O 0.000000 12 O 2.632034 0.000000 13 S 1.406191 1.404882 0.000000 14 C 3.823304 4.551627 3.560628 0.000000 15 H 4.353520 5.012490 4.127156 1.079991 0.000000 16 H 3.383822 4.726574 3.507694 1.081188 1.799462 17 C 3.818041 4.545688 3.561181 2.940918 4.020851 18 H 4.345803 5.003482 4.128309 4.020863 5.100754 19 H 3.378918 4.721877 3.507417 2.700230 3.722426 16 17 18 19 16 H 0.000000 17 C 2.700176 0.000000 18 H 3.722385 1.080004 0.000000 19 H 2.081704 1.081195 1.799449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4355929 0.5776667 0.5537095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2892508576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130614008432E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.14D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.12D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001221 0.000003372 0.000002943 2 6 -0.000061411 -0.000005139 -0.000065395 3 6 -0.000116577 0.000003969 -0.000143412 4 6 -0.000115754 -0.000003283 -0.000141879 5 6 -0.000060423 0.000005311 -0.000064382 6 6 0.000001463 -0.000003199 0.000003357 7 1 0.000005975 -0.000000748 0.000003482 8 1 -0.000005351 -0.000000552 -0.000006051 9 1 -0.000005211 0.000000560 -0.000005924 10 1 0.000005992 0.000000759 0.000003516 11 8 -0.000071571 -0.000010386 0.000063621 12 8 0.000504975 -0.000013728 0.000276306 13 16 0.000323909 0.000022851 0.000561214 14 6 -0.000172041 -0.000004657 -0.000207219 15 1 -0.000014499 -0.000000330 -0.000018140 16 1 -0.000019348 0.000000078 -0.000020671 17 6 -0.000168354 0.000004837 -0.000203393 18 1 -0.000014043 0.000000333 -0.000017652 19 1 -0.000018953 -0.000000048 -0.000020321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561214 RMS 0.000131790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011296972 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.70567 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868702 0.728564 0.530509 2 6 0 -1.951215 1.416485 -0.175605 3 6 0 -0.912423 0.744845 -0.975713 4 6 0 -0.911538 -0.743145 -0.975978 5 6 0 -1.949944 -1.416311 -0.176651 6 6 0 -2.868104 -0.729744 0.529903 7 1 0 -3.635510 1.227829 1.121300 8 1 0 -1.940975 2.506616 -0.185896 9 1 0 -1.938759 -2.506433 -0.187804 10 1 0 -3.634570 -1.230140 1.120179 11 8 0 3.151734 -0.003668 -0.087376 12 8 0 1.897687 -0.007141 2.226273 13 16 0 2.089964 0.003862 0.834596 14 6 0 -0.015423 1.471912 -1.662755 15 1 0 -0.007886 2.551813 -1.672926 16 1 0 0.768555 1.042675 -2.271114 17 6 0 -0.013262 -1.468906 -1.662726 18 1 0 -0.004422 -2.548808 -1.673246 19 1 0 0.770641 -1.038580 -2.270425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469007 1.473215 0.000000 4 C 2.875051 2.526959 1.487990 0.000000 5 C 2.438171 2.832796 2.526964 1.473216 0.000000 6 C 1.458308 2.438181 2.875062 2.469009 1.346703 7 H 1.089172 2.134105 3.470727 3.962744 3.393712 8 H 2.129644 1.090228 2.187594 3.499274 3.922949 9 H 3.441798 3.922957 3.499282 2.187599 1.090237 10 H 2.184213 3.393724 3.962754 3.470727 2.134102 11 O 6.096195 5.297613 4.226912 4.224526 5.294398 12 O 5.112273 4.754973 4.326074 4.322945 4.750165 13 S 5.020561 4.398538 3.583379 3.584022 4.400043 14 C 3.674802 2.441716 1.343600 2.486194 3.780570 15 H 4.045198 2.703232 2.137621 3.486985 4.664380 16 H 4.601890 3.453699 2.143001 2.772948 4.221804 17 C 4.218138 3.780565 2.486196 1.343597 2.441706 18 H 4.878709 4.664384 3.487000 2.137630 2.703221 19 H 4.920655 4.221862 2.773011 2.143036 3.453717 6 7 8 9 10 6 C 0.000000 7 H 2.184206 0.000000 8 H 3.441797 2.493093 0.000000 9 H 2.129650 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305513 2.493095 0.000000 11 O 6.094807 7.003154 5.678637 5.673362 7.001168 12 O 5.110048 5.776018 5.183903 5.176152 5.772784 13 S 5.021300 5.861856 4.853210 4.855667 5.862987 14 C 4.218154 4.573355 2.638082 4.658533 5.305095 15 H 4.878721 4.766581 2.439289 5.614242 5.937797 16 H 4.920615 5.562243 3.719249 4.926043 6.004504 17 C 3.674793 5.305079 4.658528 2.638067 4.573341 18 H 4.045186 5.937784 5.614246 2.439260 4.766559 19 H 4.601922 6.004547 4.926108 3.719241 5.562264 11 12 13 14 15 11 O 0.000000 12 O 2.631656 0.000000 13 S 1.406216 1.404939 0.000000 14 C 3.832759 4.579533 3.581144 0.000000 15 H 4.362070 5.038175 4.144961 1.079975 0.000000 16 H 3.397512 4.754318 3.531387 1.081187 1.799496 17 C 3.826989 4.573051 3.581791 2.940818 4.020735 18 H 4.353624 5.028353 4.146306 4.020748 5.100622 19 H 3.392101 4.749146 3.531071 2.699949 3.722100 16 17 18 19 16 H 0.000000 17 C 2.699891 0.000000 18 H 3.722055 1.079990 0.000000 19 H 2.081256 1.081195 1.799482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4292880 0.5756785 0.5509407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0376980238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131175179888E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.18D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.14D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.93D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000763 0.000003200 -0.000000099 2 6 -0.000058710 -0.000004861 -0.000062471 3 6 -0.000109439 0.000003803 -0.000133914 4 6 -0.000108570 -0.000003091 -0.000132269 5 6 -0.000057652 0.000005031 -0.000061379 6 6 -0.000000507 -0.000003006 0.000000356 7 1 0.000005390 -0.000000704 0.000002889 8 1 -0.000005113 -0.000000525 -0.000005766 9 1 -0.000004963 0.000000532 -0.000005630 10 1 0.000005409 0.000000718 0.000002928 11 8 -0.000078175 -0.000010901 0.000059068 12 8 0.000485414 -0.000014502 0.000254732 13 16 0.000307656 0.000024139 0.000533006 14 6 -0.000160788 -0.000004369 -0.000192261 15 1 -0.000013551 -0.000000312 -0.000016829 16 1 -0.000018076 0.000000093 -0.000019111 17 6 -0.000156846 0.000004509 -0.000188199 18 1 -0.000013063 0.000000310 -0.000016311 19 1 -0.000017653 -0.000000064 -0.000018741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533006 RMS 0.000124874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012398658 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.95002 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869001 0.728566 0.530593 2 6 0 -1.953971 1.416481 -0.178708 3 6 0 -0.917722 0.744841 -0.982114 4 6 0 -0.916776 -0.743122 -0.982306 5 6 0 -1.952648 -1.416296 -0.179696 6 6 0 -2.868386 -0.729741 0.530007 7 1 0 -3.633867 1.227823 1.123895 8 1 0 -1.943933 2.506610 -0.189259 9 1 0 -1.941632 -2.506416 -0.191076 10 1 0 -3.632908 -1.230133 1.122792 11 8 0 3.149758 -0.004092 -0.086361 12 8 0 1.915056 -0.007711 2.237251 13 16 0 2.095223 0.004336 0.843907 14 6 0 -0.022986 1.471875 -1.672117 15 1 0 -0.015535 2.551759 -1.682546 16 1 0 0.759304 1.042470 -2.282526 17 6 0 -0.020640 -1.468846 -1.671865 18 1 0 -0.011794 -2.548734 -1.682533 19 1 0 0.761606 -1.038353 -2.281579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.469016 1.473219 0.000000 4 C 2.875050 2.526941 1.487963 0.000000 5 C 2.438165 2.832778 2.526946 1.473220 0.000000 6 C 1.458307 2.438176 2.875063 2.469018 1.346704 7 H 1.089166 2.134108 3.470733 3.962738 3.393701 8 H 2.129643 1.090226 2.187592 3.499247 3.922927 9 H 3.441791 3.922936 3.499257 2.187597 1.090235 10 H 2.184205 3.393714 3.962749 3.470733 2.134105 11 O 6.094496 5.298547 4.231745 4.229134 5.295052 12 O 5.132445 4.778552 4.353766 4.350362 4.773351 13 S 5.026549 4.408613 3.600074 3.600817 4.410353 14 C 3.674812 2.441729 1.343590 2.486144 3.780535 15 H 4.045280 2.703316 2.137639 3.486949 4.664378 16 H 4.601823 3.453664 2.142911 2.772752 4.221623 17 C 4.218128 3.780529 2.486146 1.343587 2.441717 18 H 4.878756 4.664383 3.486965 2.137649 2.703303 19 H 4.920531 4.221686 2.772819 2.142950 3.453682 6 7 8 9 10 6 C 0.000000 7 H 2.184197 0.000000 8 H 3.441790 2.493100 0.000000 9 H 2.129650 4.305501 5.013026 0.000000 10 H 1.089165 2.457956 4.305503 2.493102 0.000000 11 O 6.092990 6.999993 5.679780 5.674050 6.997841 12 O 5.130041 5.792810 5.205916 5.197532 5.789321 13 S 5.027406 5.864962 4.862467 4.865312 5.866274 14 C 4.218147 4.573369 2.638102 4.658485 5.305082 15 H 4.878769 4.766681 2.439398 5.614220 5.937846 16 H 4.920488 5.562194 3.719269 4.925830 6.004368 17 C 3.674802 5.305064 4.658479 2.638085 4.573354 18 H 4.045267 5.937830 5.614226 2.439366 4.766657 19 H 4.601857 6.004413 4.925901 3.719261 5.562217 11 12 13 14 15 11 O 0.000000 12 O 2.631288 0.000000 13 S 1.406241 1.404996 0.000000 14 C 3.841797 4.607423 3.601508 0.000000 15 H 4.370270 5.063881 4.162647 1.079960 0.000000 16 H 3.410675 4.781948 3.554853 1.081187 1.799529 17 C 3.835460 4.600329 3.602256 2.940722 4.020623 18 H 4.361007 5.053143 4.164202 4.020638 5.100495 19 H 3.404695 4.776243 3.554489 2.699680 3.721787 16 17 18 19 16 H 0.000000 17 C 2.699616 0.000000 18 H 3.721737 1.079977 0.000000 19 H 2.080824 1.081195 1.799515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4231980 0.5736701 0.5481926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7895401323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000373 0.000001 -0.000463 Rot= 1.000000 0.000002 -0.000049 -0.000001 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) = -0.131704410558E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.20D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.14D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002781 0.000003034 -0.000003002 2 6 -0.000056063 -0.000004565 -0.000059555 3 6 -0.000102355 0.000003631 -0.000124546 4 6 -0.000101429 -0.000002873 -0.000122778 5 6 -0.000054932 0.000004732 -0.000058375 6 6 -0.000002515 -0.000002819 -0.000002503 7 1 0.000004794 -0.000000658 0.000002325 8 1 -0.000004878 -0.000000495 -0.000005482 9 1 -0.000004717 0.000000497 -0.000005334 10 1 0.000004816 0.000000675 0.000002364 11 8 -0.000084675 -0.000011440 0.000054906 12 8 0.000465804 -0.000015329 0.000233142 13 16 0.000291842 0.000025494 0.000505005 14 6 -0.000149630 -0.000004080 -0.000177585 15 1 -0.000012617 -0.000000296 -0.000015552 16 1 -0.000016806 0.000000113 -0.000017580 17 6 -0.000145415 0.000004177 -0.000173262 18 1 -0.000012096 0.000000283 -0.000014998 19 1 -0.000016347 -0.000000080 -0.000017190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505005 RMS 0.000118063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013692083 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.19438 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869415 0.728568 0.530525 2 6 0 -1.956768 1.416478 -0.181850 3 6 0 -0.922982 0.744837 -0.988428 4 6 0 -0.921966 -0.743099 -0.988538 5 6 0 -1.955385 -1.416280 -0.182771 6 6 0 -2.868778 -0.729736 0.529961 7 1 0 -3.632399 1.227817 1.126239 8 1 0 -1.946932 2.506603 -0.192656 9 1 0 -1.944534 -2.506397 -0.194369 10 1 0 -3.631418 -1.230126 1.125156 11 8 0 3.147472 -0.004565 -0.085530 12 8 0 1.932738 -0.008354 2.248181 13 16 0 2.100472 0.004869 0.853239 14 6 0 -0.030450 1.471841 -1.681293 15 1 0 -0.023088 2.551709 -1.691976 16 1 0 0.750206 1.042274 -2.293678 17 6 0 -0.027893 -1.468788 -1.680787 18 1 0 -0.019031 -2.548662 -1.691585 19 1 0 0.752752 -1.038134 -2.292438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469025 1.473223 0.000000 4 C 2.875050 2.526922 1.487936 0.000000 5 C 2.438158 2.832759 2.526928 1.473224 0.000000 6 C 1.458305 2.438170 2.875064 2.469027 1.346706 7 H 1.089160 2.134111 3.470739 3.962731 3.393690 8 H 2.129642 1.090223 2.187590 3.499221 3.922905 9 H 3.441785 3.922915 3.499232 2.187595 1.090233 10 H 2.184197 3.393704 3.962745 3.470739 2.134107 11 O 6.092613 5.299236 4.236203 4.233342 5.295427 12 O 5.153064 4.802443 4.381560 4.377846 4.796800 13 S 5.032659 4.418738 3.616706 3.617558 4.420742 14 C 3.674822 2.441741 1.343581 2.486096 3.780501 15 H 4.045359 2.703396 2.137657 3.486914 4.664377 16 H 4.601759 3.453629 2.142826 2.772563 4.221449 17 C 4.218118 3.780494 2.486098 1.343578 2.441728 18 H 4.878801 4.664382 3.486931 2.137668 2.703382 19 H 4.920411 4.221517 2.772636 2.142868 3.453650 6 7 8 9 10 6 C 0.000000 7 H 2.184189 0.000000 8 H 3.441783 2.493107 0.000000 9 H 2.129649 4.305491 5.013002 0.000000 10 H 1.089159 2.457943 4.305493 2.493110 0.000000 11 O 6.090974 6.996699 5.680704 5.674463 6.994363 12 O 5.150460 5.810132 5.228245 5.219149 5.806354 13 S 5.033647 5.868214 4.871761 4.875039 5.869728 14 C 4.218139 4.573383 2.638120 4.658438 5.305069 15 H 4.878816 4.766777 2.439503 5.614199 5.937892 16 H 4.920366 5.562148 3.719288 4.925625 6.004236 17 C 3.674811 5.305049 4.658432 2.638102 4.573365 18 H 4.045345 5.937875 5.614205 2.439468 4.766751 19 H 4.601796 6.004285 4.925702 3.719279 5.562172 11 12 13 14 15 11 O 0.000000 12 O 2.630931 0.000000 13 S 1.406267 1.405053 0.000000 14 C 3.850379 4.635283 3.621697 0.000000 15 H 4.378088 5.089599 4.180194 1.079946 0.000000 16 H 3.423255 4.809437 3.578060 1.081187 1.799562 17 C 3.843401 4.627497 3.622553 2.940631 4.020516 18 H 4.367903 5.077827 4.181978 4.020533 5.100373 19 H 3.416634 4.803128 3.577637 2.699422 3.721486 16 17 18 19 16 H 0.000000 17 C 2.699353 0.000000 18 H 3.721432 1.079964 0.000000 19 H 2.080410 1.081197 1.799546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173312 0.5716413 0.5454662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5449628241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000372 0.000001 -0.000459 Rot= 1.000000 0.000002 -0.000047 -0.000001 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) = -0.132202234363E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.22D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.14D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.57D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004854 0.000002847 -0.000005760 2 6 -0.000053460 -0.000004242 -0.000056658 3 6 -0.000095375 0.000003426 -0.000115338 4 6 -0.000094398 -0.000002653 -0.000113440 5 6 -0.000052241 0.000004417 -0.000055388 6 6 -0.000004563 -0.000002607 -0.000005217 7 1 0.000004191 -0.000000608 0.000001788 8 1 -0.000004649 -0.000000459 -0.000005200 9 1 -0.000004476 0.000000467 -0.000005042 10 1 0.000004211 0.000000628 0.000001835 11 8 -0.000091048 -0.000012003 0.000051202 12 8 0.000446216 -0.000016213 0.000211548 13 16 0.000276558 0.000026920 0.000477313 14 6 -0.000138614 -0.000003768 -0.000163230 15 1 -0.000011698 -0.000000271 -0.000014301 16 1 -0.000015532 0.000000117 -0.000016096 17 6 -0.000134086 0.000003836 -0.000158626 18 1 -0.000011137 0.000000264 -0.000013712 19 1 -0.000015046 -0.000000096 -0.000015677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477313 RMS 0.000111389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015218418 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.43873 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869958 0.728572 0.530290 2 6 0 -1.959612 1.416476 -0.185031 3 6 0 -0.928197 0.744834 -0.994645 4 6 0 -0.927102 -0.743075 -0.994661 5 6 0 -1.958161 -1.416263 -0.185876 6 6 0 -2.869298 -0.729731 0.529752 7 1 0 -3.631133 1.227812 1.128310 8 1 0 -1.949977 2.506598 -0.196089 9 1 0 -1.947468 -2.506379 -0.197682 10 1 0 -3.630127 -1.230118 1.127251 11 8 0 3.144850 -0.005096 -0.084898 12 8 0 1.950753 -0.009081 2.259052 13 16 0 2.105711 0.005470 0.862591 14 6 0 -0.037799 1.471811 -1.690263 15 1 0 -0.030531 2.551662 -1.701199 16 1 0 0.741283 1.042086 -2.304541 17 6 0 -0.035002 -1.468732 -1.689468 18 1 0 -0.026115 -2.548592 -1.700378 19 1 0 0.744109 -1.037924 -2.302967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469033 1.473226 0.000000 4 C 2.875049 2.526903 1.487909 0.000000 5 C 2.438152 2.832740 2.526910 1.473227 0.000000 6 C 1.458303 2.438165 2.875066 2.469036 1.346707 7 H 1.089154 2.134113 3.470745 3.962724 3.393678 8 H 2.129641 1.090220 2.187587 3.499195 3.922883 9 H 3.441778 3.922894 3.499206 2.187592 1.090232 10 H 2.184189 3.393694 3.962739 3.470744 2.134109 11 O 6.090537 5.299663 4.240253 4.237107 5.295499 12 O 5.174167 4.826666 4.409454 4.405389 4.820523 13 S 5.038906 4.428916 3.633260 3.634234 4.431215 14 C 3.674831 2.441752 1.343573 2.486049 3.780469 15 H 4.045436 2.703474 2.137674 3.486880 4.664375 16 H 4.601697 3.453596 2.142743 2.772381 4.221282 17 C 4.218109 3.780461 2.486051 1.343569 2.441737 18 H 4.878844 4.664381 3.486899 2.137687 2.703458 19 H 4.920298 4.221355 2.772461 2.142789 3.453618 6 7 8 9 10 6 C 0.000000 7 H 2.184180 0.000000 8 H 3.441776 2.493113 0.000000 9 H 2.129649 4.305481 5.012977 0.000000 10 H 1.089152 2.457930 4.305482 2.493117 0.000000 11 O 6.088749 6.993274 5.681394 5.674578 6.990729 12 O 5.171334 5.828030 5.250910 5.241008 5.823927 13 S 5.040041 5.871636 4.881091 4.884856 5.873377 14 C 4.218132 4.573395 2.638136 4.658393 5.305056 15 H 4.878861 4.766869 2.439602 5.614177 5.937936 16 H 4.920249 5.562102 3.719306 4.925428 6.004110 17 C 3.674818 5.305033 4.658386 2.638116 4.573376 18 H 4.045420 5.937917 5.614185 2.439564 4.766840 19 H 4.601737 6.004162 4.925512 3.719297 5.562129 11 12 13 14 15 11 O 0.000000 12 O 2.630587 0.000000 13 S 1.406292 1.405108 0.000000 14 C 3.858459 4.663096 3.641682 0.000000 15 H 4.385486 5.115318 4.197575 1.079931 0.000000 16 H 3.435191 4.836750 3.600966 1.081189 1.799594 17 C 3.850758 4.654526 3.642654 2.940544 4.020414 18 H 4.374261 5.102373 4.199609 4.020432 5.100256 19 H 3.427845 4.829755 3.600470 2.699176 3.721199 16 17 18 19 16 H 0.000000 17 C 2.699101 0.000000 18 H 3.721140 1.079951 0.000000 19 H 2.080013 1.081199 1.799577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116975 0.5695919 0.5427628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3041815110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000370 0.000001 -0.000453 Rot= 1.000000 0.000002 -0.000044 -0.000001 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) = -0.132669310283E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.13D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.72D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006956 0.000002643 -0.000008364 2 6 -0.000050923 -0.000003899 -0.000053808 3 6 -0.000088533 0.000003225 -0.000106327 4 6 -0.000087490 -0.000002401 -0.000104281 5 6 -0.000049611 0.000004076 -0.000052437 6 6 -0.000006649 -0.000002378 -0.000007767 7 1 0.000003578 -0.000000555 0.000001286 8 1 -0.000004425 -0.000000426 -0.000004922 9 1 -0.000004239 0.000000431 -0.000004751 10 1 0.000003601 0.000000579 0.000001337 11 8 -0.000097264 -0.000012596 0.000048028 12 8 0.000426712 -0.000017165 0.000189978 13 16 0.000261895 0.000028433 0.000450013 14 6 -0.000127775 -0.000003452 -0.000149246 15 1 -0.000010796 -0.000000252 -0.000013088 16 1 -0.000014270 0.000000123 -0.000014655 17 6 -0.000122915 0.000003479 -0.000144330 18 1 -0.000010193 0.000000237 -0.000012456 19 1 -0.000013746 -0.000000100 -0.000014210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450013 RMS 0.000104880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017027100 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.68308 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870649 0.728575 0.529874 2 6 0 -1.962510 1.416475 -0.188254 3 6 0 -0.933361 0.744832 -1.000754 4 6 0 -0.932175 -0.743050 -1.000662 5 6 0 -1.960980 -1.416246 -0.189011 6 6 0 -2.869961 -0.729726 0.529367 7 1 0 -3.630096 1.227807 1.130082 8 1 0 -1.953074 2.506593 -0.199562 9 1 0 -1.950437 -2.506359 -0.201014 10 1 0 -3.629061 -1.230109 1.129052 11 8 0 3.141867 -0.005694 -0.084482 12 8 0 1.969119 -0.009905 2.269852 13 16 0 2.110940 0.006151 0.871957 14 6 0 -0.045019 1.471783 -1.699006 15 1 0 -0.037851 2.551619 -1.710195 16 1 0 0.732561 1.041908 -2.315082 17 6 0 -0.041947 -1.468678 -1.697880 18 1 0 -0.033022 -2.548524 -1.708881 19 1 0 0.735707 -1.037721 -2.313128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.469042 1.473230 0.000000 4 C 2.875048 2.526884 1.487883 0.000000 5 C 2.438145 2.832721 2.526892 1.473231 0.000000 6 C 1.458301 2.438160 2.875067 2.469044 1.346708 7 H 1.089148 2.134116 3.470750 3.962717 3.393666 8 H 2.129640 1.090218 2.187584 3.499168 3.922861 9 H 3.441771 3.922873 3.499181 2.187590 1.090230 10 H 2.184181 3.393684 3.962734 3.470749 2.134111 11 O 6.088262 5.299811 4.243858 4.240390 5.295246 12 O 5.195789 4.851242 4.437441 4.432976 4.844531 13 S 5.045309 4.439150 3.649721 3.650829 4.441778 14 C 3.674840 2.441762 1.343565 2.486005 3.780437 15 H 4.045509 2.703548 2.137692 3.486847 4.664373 16 H 4.601638 3.453564 2.142664 2.772206 4.221121 17 C 4.218099 3.780428 2.486007 1.343560 2.441746 18 H 4.878886 4.664380 3.486868 2.137705 2.703531 19 H 4.920189 4.221201 2.772293 2.142715 3.453588 6 7 8 9 10 6 C 0.000000 7 H 2.184170 0.000000 8 H 3.441769 2.493120 0.000000 9 H 2.129649 4.305470 5.012953 0.000000 10 H 1.089146 2.457916 4.305472 2.493125 0.000000 11 O 6.086305 6.989720 5.681836 5.674369 6.986939 12 O 5.192698 5.846556 5.273933 5.263115 5.842083 13 S 5.046608 5.875250 4.890457 4.894768 5.877248 14 C 4.218126 4.573406 2.638151 4.658349 5.305044 15 H 4.878905 4.766957 2.439697 5.614156 5.937978 16 H 4.920136 5.562058 3.719323 4.925237 6.003988 17 C 3.674825 5.305018 4.658341 2.638129 4.573385 18 H 4.045491 5.937957 5.614165 2.439655 4.766925 19 H 4.601682 6.004044 4.925329 3.719313 5.562087 11 12 13 14 15 11 O 0.000000 12 O 2.630256 0.000000 13 S 1.406317 1.405163 0.000000 14 C 3.865989 4.690841 3.661432 0.000000 15 H 4.392425 5.141022 4.214761 1.079917 0.000000 16 H 3.446419 4.863847 3.623525 1.081191 1.799625 17 C 3.857466 4.681378 3.662526 2.940463 4.020317 18 H 4.380020 5.126740 4.217067 4.020337 5.100145 19 H 3.438248 4.856070 3.622940 2.698942 3.720924 16 17 18 19 16 H 0.000000 17 C 2.698859 0.000000 18 H 3.720860 1.079939 0.000000 19 H 2.079632 1.081202 1.799607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063087 0.5675217 0.5400838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0674432676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000368 0.000001 -0.000446 Rot= 1.000000 0.000002 -0.000041 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133106419967E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.25D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.13D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009091 0.000002429 -0.000010809 2 6 -0.000048466 -0.000003535 -0.000051007 3 6 -0.000081849 0.000003003 -0.000097536 4 6 -0.000080736 -0.000002130 -0.000095332 5 6 -0.000047049 0.000003718 -0.000049523 6 6 -0.000008761 -0.000002135 -0.000010157 7 1 0.000002959 -0.000000499 0.000000816 8 1 -0.000004212 -0.000000389 -0.000004652 9 1 -0.000004011 0.000000393 -0.000004466 10 1 0.000002986 0.000000525 0.000000873 11 8 -0.000103300 -0.000013226 0.000045451 12 8 0.000407352 -0.000018195 0.000168457 13 16 0.000247944 0.000030048 0.000423188 14 6 -0.000117166 -0.000003124 -0.000135683 15 1 -0.000009915 -0.000000231 -0.000011910 16 1 -0.000013022 0.000000123 -0.000013267 17 6 -0.000111941 0.000003115 -0.000130421 18 1 -0.000009268 0.000000212 -0.000011235 19 1 -0.000012455 -0.000000101 -0.000012789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423188 RMS 0.000098568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 295 Maximum DWI gradient std dev = 0.019176572 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.92743 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871507 0.728580 0.529261 2 6 0 -1.965468 1.416474 -0.191522 3 6 0 -0.938466 0.744831 -1.006740 4 6 0 -0.937175 -0.743025 -1.006525 5 6 0 -1.963847 -1.416227 -0.192176 6 6 0 -2.870787 -0.729719 0.528790 7 1 0 -3.629319 1.227803 1.131527 8 1 0 -1.956231 2.506589 -0.203075 9 1 0 -1.953445 -2.506338 -0.204365 10 1 0 -3.628249 -1.230099 1.130532 11 8 0 3.138497 -0.006368 -0.084299 12 8 0 1.987856 -0.010846 2.280565 13 16 0 2.116159 0.006925 0.881331 14 6 0 -0.052092 1.471760 -1.707498 15 1 0 -0.045031 2.551579 -1.718942 16 1 0 0.724069 1.041739 -2.325265 17 6 0 -0.048702 -1.468624 -1.705991 18 1 0 -0.039727 -2.548458 -1.717061 19 1 0 0.727584 -1.037525 -2.322872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469050 1.473234 0.000000 4 C 2.875047 2.526866 1.487857 0.000000 5 C 2.438137 2.832702 2.526874 1.473234 0.000000 6 C 1.458299 2.438154 2.875068 2.469053 1.346709 7 H 1.089141 2.134118 3.470755 3.962710 3.393654 8 H 2.129639 1.090215 2.187581 3.499142 3.922838 9 H 3.441764 3.922852 3.499156 2.187587 1.090229 10 H 2.184173 3.393674 3.962729 3.470754 2.134113 11 O 6.085782 5.299663 4.246978 4.243144 5.294644 12 O 5.217971 4.876189 4.465511 4.460589 4.868830 13 S 5.051885 4.449440 3.666068 3.667325 4.452440 14 C 3.674848 2.441772 1.343557 2.485962 3.780407 15 H 4.045579 2.703619 2.137708 3.486815 4.664371 16 H 4.601581 3.453534 2.142588 2.772037 4.220966 17 C 4.218090 3.780397 2.485964 1.343552 2.441753 18 H 4.878925 4.664379 3.486838 2.137724 2.703601 19 H 4.920086 4.221053 2.772133 2.142644 3.453560 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.441762 2.493127 0.000000 9 H 2.129650 4.305459 5.012928 0.000000 10 H 1.089139 2.457903 4.305461 2.493132 0.000000 11 O 6.083634 6.986040 5.682017 5.673812 6.982993 12 O 5.214586 5.865765 5.297336 5.285473 5.860870 13 S 5.053371 5.879087 4.899859 4.904784 5.881374 14 C 4.218120 4.573417 2.638163 4.658306 5.305032 15 H 4.878946 4.767042 2.439788 5.614136 5.938018 16 H 4.920029 5.562016 3.719339 4.925053 6.003870 17 C 3.674832 5.305002 4.658298 2.638139 4.573392 18 H 4.045560 5.937994 5.614146 2.439742 4.767006 19 H 4.601629 6.003931 4.925154 3.719328 5.562047 11 12 13 14 15 11 O 0.000000 12 O 2.629939 0.000000 13 S 1.406341 1.405217 0.000000 14 C 3.872918 4.718491 3.680909 0.000000 15 H 4.398864 5.166693 4.231717 1.079903 0.000000 16 H 3.456865 4.890681 3.645684 1.081193 1.799656 17 C 3.863459 4.708006 3.682133 2.940386 4.020226 18 H 4.385115 5.150882 4.234320 4.020248 5.100040 19 H 3.447752 4.882007 3.644988 2.698720 3.720663 16 17 18 19 16 H 0.000000 17 C 2.698629 0.000000 18 H 3.720592 1.079928 0.000000 19 H 2.079268 1.081207 1.799636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011783 0.5654303 0.5374309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8350337778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 -0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133514465221E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.13D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011249 0.000002201 -0.000013092 2 6 -0.000046105 -0.000003148 -0.000048271 3 6 -0.000075358 0.000002762 -0.000089000 4 6 -0.000074168 -0.000001839 -0.000086624 5 6 -0.000044566 0.000003338 -0.000046663 6 6 -0.000010894 -0.000001876 -0.000012379 7 1 0.000002339 -0.000000439 0.000000382 8 1 -0.000004007 -0.000000349 -0.000004386 9 1 -0.000003789 0.000000354 -0.000004185 10 1 0.000002367 0.000000470 0.000000443 11 8 -0.000109143 -0.000013894 0.000043533 12 8 0.000388189 -0.000019316 0.000147003 13 16 0.000234803 0.000031780 0.000396918 14 6 -0.000106828 -0.000002784 -0.000122577 15 1 -0.000009060 -0.000000208 -0.000010774 16 1 -0.000011790 0.000000117 -0.000011933 17 6 -0.000101197 0.000002746 -0.000116930 18 1 -0.000008362 0.000000186 -0.000010049 19 1 -0.000011181 -0.000000099 -0.000011419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396918 RMS 0.000092485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021736599 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.17178 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872555 0.728585 0.528433 2 6 0 -1.968494 1.416475 -0.194836 3 6 0 -0.943504 0.744832 -1.012588 4 6 0 -0.942092 -0.742998 -1.012229 5 6 0 -1.966768 -1.416207 -0.195371 6 6 0 -2.871798 -0.729711 0.528004 7 1 0 -3.628838 1.227800 1.132614 8 1 0 -1.959456 2.506586 -0.206633 9 1 0 -1.956498 -2.506316 -0.207734 10 1 0 -3.627729 -1.230089 1.131660 11 8 0 3.134712 -0.007133 -0.084370 12 8 0 2.006983 -0.011922 2.291173 13 16 0 2.121368 0.007808 0.890706 14 6 0 -0.058997 1.471740 -1.715710 15 1 0 -0.052054 2.551544 -1.727416 16 1 0 0.715839 1.041579 -2.335046 17 6 0 -0.055241 -1.468572 -1.713763 18 1 0 -0.046200 -2.548393 -1.724878 19 1 0 0.719779 -1.037337 -2.332148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469059 1.473237 0.000000 4 C 2.875046 2.526847 1.487831 0.000000 5 C 2.438130 2.832682 2.526857 1.473237 0.000000 6 C 1.458297 2.438149 2.875069 2.469061 1.346710 7 H 1.089135 2.134119 3.470760 3.962702 3.393641 8 H 2.129638 1.090212 2.187578 3.499115 3.922816 9 H 3.441757 3.922830 3.499131 2.187584 1.090228 10 H 2.184164 3.393663 3.962723 3.470758 2.134114 11 O 6.083097 5.299205 4.249574 4.245321 5.293667 12 O 5.240754 4.901528 4.493650 4.488205 4.893426 13 S 5.058659 4.459789 3.682278 3.683701 4.463209 14 C 3.674856 2.441780 1.343550 2.485922 3.780378 15 H 4.045647 2.703687 2.137725 3.486784 4.664369 16 H 4.601527 3.453504 2.142515 2.771875 4.220817 17 C 4.218081 3.780366 2.485924 1.343544 2.441760 18 H 4.878963 4.664378 3.486810 2.137742 2.703667 19 H 4.919987 4.220913 2.771980 2.142577 3.453533 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.441755 2.493133 0.000000 9 H 2.129650 4.305448 5.012903 0.000000 10 H 1.089132 2.457889 4.305450 2.493139 0.000000 11 O 6.080731 6.982243 5.681925 5.672879 6.978893 12 O 5.237031 5.885716 5.321142 5.308081 5.880338 13 S 5.060355 5.883177 4.909294 4.914914 5.885793 14 C 4.218115 4.573426 2.638174 4.658265 5.305020 15 H 4.878987 4.767122 2.439874 5.614115 5.938056 16 H 4.919925 5.561975 3.719353 4.924876 6.003757 17 C 3.674838 5.304987 4.658256 2.638147 4.573399 18 H 4.045626 5.938029 5.614127 2.439823 4.767083 19 H 4.601580 6.003824 4.924987 3.719341 5.562009 11 12 13 14 15 11 O 0.000000 12 O 2.629638 0.000000 13 S 1.406365 1.405269 0.000000 14 C 3.879190 4.746013 3.700067 0.000000 15 H 4.404759 5.192306 4.248402 1.079889 0.000000 16 H 3.466451 4.917196 3.667379 1.081197 1.799686 17 C 3.868659 4.734354 3.701430 2.940315 4.020140 18 H 4.389473 5.174738 4.251329 4.020164 5.099941 19 H 3.456259 4.907491 3.666547 2.698510 3.720416 16 17 18 19 16 H 0.000000 17 C 2.698409 0.000000 18 H 3.720337 1.079916 0.000000 19 H 2.078921 1.081212 1.799665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963223 0.5633176 0.5348061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6072855724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jr3915\Desktop\TS lab\Exercise 3\exochelIRC_Initial product optimisation.chk" B after Tr= -0.000364 0.000002 -0.000431 Rot= 1.000000 0.000003 -0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894463306E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.13D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013425 0.000001960 -0.000015214 2 6 -0.000043843 -0.000002741 -0.000045613 3 6 -0.000069096 0.000002510 -0.000080748 4 6 -0.000067803 -0.000001525 -0.000078174 5 6 -0.000042180 0.000002941 -0.000043867 6 6 -0.000013041 -0.000001604 -0.000014434 7 1 0.000001717 -0.000000377 -0.000000017 8 1 -0.000003812 -0.000000308 -0.000004128 9 1 -0.000003577 0.000000311 -0.000003911 10 1 0.000001748 0.000000411 0.000000050 11 8 -0.000114776 -0.000014613 0.000042342 12 8 0.000369281 -0.000020539 0.000125642 13 16 0.000222551 0.000033648 0.000371267 14 6 -0.000096796 -0.000002438 -0.000109969 15 1 -0.000008234 -0.000000187 -0.000009685 16 1 -0.000010581 0.000000110 -0.000010653 17 6 -0.000090727 0.000002370 -0.000103883 18 1 -0.000007481 0.000000159 -0.000008901 19 1 -0.000009924 -0.000000089 -0.000010103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371267 RMS 0.000086661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024789941 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 14.41612 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001499 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41612 2 -0.01735 -14.17178 3 -0.01731 -13.92743 4 -0.01727 -13.68308 5 -0.01722 -13.43873 6 -0.01717 -13.19438 7 -0.01712 -12.95002 8 -0.01706 -12.70567 9 -0.01700 -12.46131 10 -0.01694 -12.21695 11 -0.01688 -11.97259 12 -0.01681 -11.72823 13 -0.01673 -11.48387 14 -0.01666 -11.23951 15 -0.01658 -10.99515 16 -0.01650 -10.75079 17 -0.01641 -10.50643 18 -0.01632 -10.26207 19 -0.01623 -10.01771 20 -0.01613 -9.77335 21 -0.01604 -9.52899 22 -0.01593 -9.28463 23 -0.01583 -9.04026 24 -0.01572 -8.79590 25 -0.01560 -8.55154 26 -0.01548 -8.30718 27 -0.01536 -8.06282 28 -0.01523 -7.81846 29 -0.01509 -7.57411 30 -0.01495 -7.32975 31 -0.01480 -7.08539 32 -0.01464 -6.84103 33 -0.01447 -6.59667 34 -0.01429 -6.35231 35 -0.01409 -6.10795 36 -0.01388 -5.86359 37 -0.01366 -5.61923 38 -0.01341 -5.37488 39 -0.01315 -5.13052 40 -0.01286 -4.88618 41 -0.01255 -4.64184 42 -0.01221 -4.39751 43 -0.01183 -4.15319 44 -0.01143 -3.90887 45 -0.01098 -3.66457 46 -0.01048 -3.42027 47 -0.00994 -3.17597 48 -0.00934 -2.93168 49 -0.00868 -2.68738 50 -0.00796 -2.44308 51 -0.00717 -2.19877 52 -0.00632 -1.95445 53 -0.00542 -1.71013 54 -0.00447 -1.46581 55 -0.00349 -1.22148 56 -0.00253 -0.97715 57 -0.00161 -0.73283 58 -0.00081 -0.48851 59 -0.00023 -0.24423 60 0.00000 0.00000 61 -0.00031 0.24426 62 -0.00139 0.48853 63 -0.00343 0.73285 64 -0.00652 0.97718 65 -0.01058 1.22152 66 -0.01543 1.46585 67 -0.02085 1.71018 68 -0.02663 1.95451 69 -0.03260 2.19883 70 -0.03862 2.44316 71 -0.04457 2.68749 72 -0.05032 2.93182 73 -0.05580 3.17614 74 -0.06090 3.42046 75 -0.06555 3.66475 76 -0.06970 3.90901 77 -0.07330 4.15320 78 -0.07635 4.39728 79 -0.07887 4.64120 80 -0.08095 4.88503 81 -0.08269 5.12892 82 -0.08416 5.37295 83 -0.08541 5.61706 84 -0.08648 5.86115 85 -0.08741 6.10519 86 -0.08822 6.34919 87 -0.08895 6.59322 88 -0.08963 6.83733 89 -0.09026 7.08153 90 -0.09087 7.32579 91 -0.09145 7.57010 92 -0.09202 7.81443 93 -0.09257 8.05878 94 -0.09310 8.30313 95 -0.09362 8.54749 96 -0.09413 8.79185 97 -0.09462 9.03620 98 -0.09510 9.28056 99 -0.09556 9.52492 100 -0.09601 9.76928 101 -0.09645 10.01364 102 -0.09687 10.25800 103 -0.09729 10.50236 104 -0.09769 10.74672 105 -0.09807 10.99108 106 -0.09845 11.23544 107 -0.09881 11.47980 108 -0.09916 11.72416 109 -0.09950 11.96852 110 -0.09983 12.21288 111 -0.10015 12.45724 112 -0.10045 12.70160 113 -0.10075 12.94596 114 -0.10103 13.19032 115 -0.10131 13.43468 116 -0.10157 13.67904 117 -0.10182 13.92340 118 -0.10207 14.16776 119 -0.10230 14.41212 120 -0.10253 14.65648 121 -0.10274 14.90085 122 -0.10295 15.14521 123 -0.10315 15.38956 124 -0.10334 15.63392 125 -0.10352 15.87828 126 -0.10369 16.12264 127 -0.10385 16.36700 128 -0.10401 16.61136 129 -0.10415 16.85572 130 -0.10429 17.10008 131 -0.10443 17.34444 132 -0.10455 17.58880 133 -0.10467 17.83316 134 -0.10478 18.07752 135 -0.10488 18.32188 136 -0.10498 18.56625 137 -0.10507 18.81061 138 -0.10515 19.05497 139 -0.10523 19.29933 140 -0.10530 19.54369 141 -0.10536 19.78805 142 -0.10542 20.03241 143 -0.10547 20.27678 144 -0.10551 20.52114 145 -0.10555 20.76550 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872555 0.728585 0.528433 2 6 0 -1.968494 1.416475 -0.194836 3 6 0 -0.943504 0.744832 -1.012588 4 6 0 -0.942092 -0.742998 -1.012229 5 6 0 -1.966768 -1.416207 -0.195371 6 6 0 -2.871798 -0.729711 0.528004 7 1 0 -3.628838 1.227800 1.132614 8 1 0 -1.959456 2.506586 -0.206633 9 1 0 -1.956498 -2.506316 -0.207734 10 1 0 -3.627729 -1.230089 1.131660 11 8 0 3.134712 -0.007133 -0.084370 12 8 0 2.006983 -0.011922 2.291173 13 16 0 2.121368 0.007808 0.890706 14 6 0 -0.058997 1.471740 -1.715710 15 1 0 -0.052054 2.551544 -1.727416 16 1 0 0.715839 1.041579 -2.335046 17 6 0 -0.055241 -1.468572 -1.713763 18 1 0 -0.046200 -2.548393 -1.724878 19 1 0 0.719779 -1.037337 -2.332148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469059 1.473237 0.000000 4 C 2.875046 2.526847 1.487831 0.000000 5 C 2.438130 2.832682 2.526857 1.473237 0.000000 6 C 1.458297 2.438149 2.875069 2.469061 1.346710 7 H 1.089135 2.134119 3.470760 3.962702 3.393641 8 H 2.129638 1.090212 2.187578 3.499115 3.922816 9 H 3.441757 3.922830 3.499131 2.187584 1.090228 10 H 2.184164 3.393663 3.962723 3.470758 2.134114 11 O 6.083097 5.299205 4.249574 4.245321 5.293667 12 O 5.240754 4.901528 4.493650 4.488205 4.893426 13 S 5.058659 4.459789 3.682278 3.683701 4.463209 14 C 3.674856 2.441780 1.343550 2.485922 3.780378 15 H 4.045647 2.703687 2.137725 3.486784 4.664369 16 H 4.601527 3.453504 2.142515 2.771875 4.220817 17 C 4.218081 3.780366 2.485924 1.343544 2.441760 18 H 4.878963 4.664378 3.486810 2.137742 2.703667 19 H 4.919987 4.220913 2.771980 2.142577 3.453533 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.441755 2.493133 0.000000 9 H 2.129650 4.305448 5.012903 0.000000 10 H 1.089132 2.457889 4.305450 2.493139 0.000000 11 O 6.080731 6.982243 5.681925 5.672879 6.978893 12 O 5.237031 5.885716 5.321142 5.308081 5.880338 13 S 5.060355 5.883177 4.909294 4.914914 5.885793 14 C 4.218115 4.573426 2.638174 4.658265 5.305020 15 H 4.878987 4.767122 2.439874 5.614115 5.938056 16 H 4.919925 5.561975 3.719353 4.924876 6.003757 17 C 3.674838 5.304987 4.658256 2.638147 4.573399 18 H 4.045626 5.938029 5.614127 2.439823 4.767083 19 H 4.601580 6.003824 4.924987 3.719341 5.562009 11 12 13 14 15 11 O 0.000000 12 O 2.629638 0.000000 13 S 1.406365 1.405269 0.000000 14 C 3.879190 4.746013 3.700067 0.000000 15 H 4.404759 5.192306 4.248402 1.079889 0.000000 16 H 3.466451 4.917196 3.667379 1.081197 1.799686 17 C 3.868659 4.734354 3.701430 2.940315 4.020140 18 H 4.389473 5.174738 4.251329 4.020164 5.099941 19 H 3.456259 4.907491 3.666547 2.698510 3.720416 16 17 18 19 16 H 0.000000 17 C 2.698409 0.000000 18 H 3.720337 1.079916 0.000000 19 H 2.078921 1.081212 1.799665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963223 0.5633176 0.5348061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44191 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S -0.00012 0.00278 0.33121 0.37186 -0.17151 2 1PX 0.00002 0.00104 0.09030 0.02344 -0.06556 3 1PY 0.00000 -0.00039 -0.04634 -0.06092 -0.11828 4 1PZ 0.00002 -0.00090 -0.07202 -0.01877 0.05236 5 2 C 1S 0.00000 0.00421 0.34884 0.14057 -0.37623 6 1PX 0.00023 0.00097 0.00427 -0.14031 -0.03195 7 1PY -0.00002 -0.00139 -0.11781 -0.05655 0.00116 8 1PZ -0.00003 -0.00084 -0.00278 0.11199 0.02500 9 3 C 1S 0.00104 0.00952 0.39492 -0.29806 -0.30591 10 1PX 0.00115 0.00199 -0.03831 -0.14467 0.00101 11 1PY -0.00023 -0.00093 -0.04478 0.01618 -0.20504 12 1PZ 0.00017 -0.00096 0.03217 0.11376 -0.00182 13 4 C 1S 0.00109 0.00951 0.39487 -0.29799 0.30604 14 1PX 0.00118 0.00198 -0.03839 -0.14471 -0.00060 15 1PY 0.00019 0.00094 0.04476 -0.01645 -0.20502 16 1PZ 0.00018 -0.00096 0.03214 0.11365 0.00193 17 5 C 1S 0.00003 0.00420 0.34875 0.14056 0.37628 18 1PX 0.00025 0.00096 0.00415 -0.14037 0.03202 19 1PY 0.00002 0.00139 0.11781 0.05633 0.00125 20 1PZ -0.00004 -0.00083 -0.00270 0.11192 -0.02495 21 6 C 1S -0.00012 0.00278 0.33116 0.37180 0.17154 22 1PX 0.00002 0.00104 0.09025 0.02339 0.06574 23 1PY 0.00000 0.00040 0.04651 0.06099 -0.11816 24 1PZ 0.00002 -0.00090 -0.07196 -0.01873 -0.05240 25 7 H 1S -0.00005 0.00069 0.09723 0.14312 -0.06869 26 8 H 1S 0.00004 0.00141 0.10910 0.03294 -0.17367 27 9 H 1S 0.00005 0.00141 0.10905 0.03294 0.17366 28 10 H 1S -0.00005 0.00069 0.09720 0.14309 0.06869 29 11 O 1S 0.44518 0.58843 -0.01266 0.01083 -0.00002 30 1PX -0.16426 -0.14301 0.00144 0.00081 0.00000 31 1PY 0.00174 0.00252 -0.00005 0.00004 -0.00102 32 1PZ 0.19913 0.11294 -0.00339 0.00370 -0.00002 33 12 O 1S 0.45519 -0.58095 0.00926 -0.00461 -0.00004 34 1PX 0.05047 0.00368 -0.00127 0.00181 0.00000 35 1PY 0.00270 -0.00306 0.00004 -0.00001 -0.00074 36 1PZ -0.25625 0.17744 -0.00305 0.00168 0.00001 37 13 S 1S 0.63470 0.00558 0.00207 -0.00332 -0.00008 38 1PX 0.18367 0.21360 -0.00954 0.01006 0.00000 39 1PY -0.00717 0.00084 -0.00001 0.00000 -0.00305 40 1PZ 0.09202 -0.44672 0.00461 0.00059 -0.00001 41 1D 0 0.08975 -0.05039 0.00080 -0.00050 -0.00001 42 1D+1 -0.07493 -0.04875 0.00124 -0.00123 0.00001 43 1D-1 -0.00079 0.00244 -0.00004 0.00003 0.00012 44 1D+2 0.03127 0.02975 -0.00059 0.00055 -0.00001 45 1D-2 -0.00067 -0.00101 0.00002 -0.00002 0.00008 46 14 C 1S 0.00150 0.00853 0.19153 -0.33311 -0.30883 47 1PX 0.00074 0.00003 -0.06935 0.05119 0.08709 48 1PY -0.00067 -0.00273 -0.06287 0.08569 0.00888 49 1PZ 0.00063 0.00155 0.05575 -0.04152 -0.06991 50 15 H 1S 0.00056 0.00281 0.06350 -0.11314 -0.13999 51 16 H 1S 0.00163 0.00538 0.06857 -0.14799 -0.09077 52 17 C 1S 0.00158 0.00852 0.19149 -0.33300 0.30890 53 1PX 0.00076 0.00003 -0.06953 0.05141 -0.08722 54 1PY 0.00068 0.00273 0.06277 -0.08561 0.00879 55 1PZ 0.00066 0.00154 0.05561 -0.04137 0.06982 56 18 H 1S 0.00060 0.00281 0.06347 -0.11308 0.13998 57 19 H 1S 0.00168 0.00538 0.06854 -0.14794 0.09079 6 7 8 9 10 O O O O O Eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 1 1 C 1S 0.28998 0.28514 0.09216 0.00207 -0.23896 2 1PX 0.05702 -0.14789 -0.08396 -0.00306 0.06630 3 1PY 0.19031 -0.12365 -0.20394 -0.00372 -0.14433 4 1PZ -0.04561 0.11817 0.06733 0.00138 -0.05287 5 2 C 1S 0.28579 -0.20992 -0.27560 -0.00418 0.14151 6 1PX -0.15026 -0.12391 0.02810 0.00016 0.22345 7 1PY -0.01435 0.01239 -0.20763 -0.00210 0.01776 8 1PZ 0.12018 0.09866 -0.02210 -0.00239 -0.17810 9 3 C 1S -0.14301 -0.16701 0.22394 0.00426 0.19705 10 1PX -0.13011 0.19222 0.02931 -0.00209 -0.12814 11 1PY -0.09491 0.07127 -0.31041 -0.00064 0.11172 12 1PZ 0.10312 -0.15359 -0.02164 -0.00619 0.10289 13 4 C 1S 0.14307 -0.16694 0.22385 0.00413 -0.19715 14 1PX 0.13053 0.19249 0.02877 -0.00203 0.12826 15 1PY -0.09470 -0.07102 0.31051 0.00071 0.11179 16 1PZ -0.10287 -0.15335 -0.02175 -0.00620 -0.10267 17 5 C 1S -0.28583 -0.20987 -0.27563 -0.00425 -0.14151 18 1PX 0.15038 -0.12383 0.02779 0.00005 -0.22354 19 1PY -0.01415 -0.01259 0.20761 0.00211 0.01733 20 1PZ -0.12010 0.09859 -0.02200 -0.00228 0.17806 21 6 C 1S -0.29008 0.28506 0.09216 0.00219 0.23905 22 1PX -0.05724 -0.14802 -0.08422 -0.00309 -0.06623 23 1PY 0.19018 0.12347 0.20381 0.00364 -0.14440 24 1PZ 0.04573 0.11820 0.06742 0.00141 0.05280 25 7 H 1S 0.14195 0.19276 0.04385 0.00169 -0.19520 26 8 H 1S 0.11763 -0.08611 -0.24983 -0.00318 0.07749 27 9 H 1S -0.11762 -0.08608 -0.24978 -0.00321 -0.07743 28 10 H 1S -0.14198 0.19269 0.04385 0.00179 0.19527 29 11 O 1S -0.00001 -0.00777 -0.00355 0.52102 -0.00014 30 1PX -0.00001 -0.00367 -0.00183 0.22669 -0.00012 31 1PY -0.00148 0.00000 0.00002 -0.00362 -0.00302 32 1PZ -0.00002 -0.00264 0.00147 -0.20113 0.00001 33 12 O 1S -0.00002 0.00014 -0.00472 0.52038 -0.00015 34 1PX 0.00000 -0.00131 -0.00094 -0.01209 -0.00002 35 1PY -0.00093 0.00000 0.00002 -0.00463 -0.00160 36 1PZ 0.00000 -0.00109 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18 H 1S 0.15399 0.14381 -0.18699 0.00136 0.16764 57 19 H 1S 0.13694 0.19892 -0.07613 -0.00028 0.21167 11 12 13 14 15 O O O O O Eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 1 1 C 1S 0.03069 -0.02996 -0.18645 0.00003 0.00136 2 1PX -0.27504 0.08974 0.11121 0.00211 0.00168 3 1PY 0.13978 0.30586 -0.08136 0.00026 0.01172 4 1PZ 0.21948 -0.07183 -0.08913 -0.00126 -0.02679 5 2 C 1S 0.00916 0.07304 0.17409 0.00073 -0.00150 6 1PX 0.04963 -0.22267 0.02087 0.00059 -0.03346 7 1PY 0.28394 0.09891 0.21911 -0.00306 -0.00479 8 1PZ -0.04009 0.17791 -0.01760 0.00148 -0.00595 9 3 C 1S 0.09870 -0.02688 -0.21127 0.00150 0.00145 10 1PX 0.10910 0.13376 -0.11880 0.00206 -0.01311 11 1PY 0.08561 -0.25922 -0.07939 -0.00081 -0.00467 12 1PZ -0.08617 -0.10528 0.09289 0.00295 -0.04943 13 4 C 1S 0.09868 -0.02694 0.21134 -0.00136 0.00145 14 1PX 0.10916 0.13325 0.11933 -0.00283 -0.01287 15 1PY -0.08543 0.25944 -0.07904 0.00000 0.00466 16 1PZ -0.08606 -0.10530 -0.09244 -0.00585 -0.04912 17 5 C 1S 0.00928 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S 1S -0.00022 0.00190 0.00000 0.00006 -0.11899 38 1PX 0.00412 -0.01705 0.00008 0.01876 0.50018 39 1PY 0.00007 -0.00034 0.00363 0.61427 -0.01934 40 1PZ 0.00410 -0.01326 0.00003 0.01014 0.23431 41 1D 0 -0.00097 0.00218 0.00000 0.00055 -0.07381 42 1D+1 0.00023 -0.00127 0.00000 0.00128 0.09043 43 1D-1 0.00000 0.00001 -0.00006 0.01971 -0.00101 44 1D+2 0.00050 -0.00089 0.00002 0.00283 0.02143 45 1D-2 -0.00001 0.00002 0.00036 0.04136 -0.00280 46 14 C 1S -0.09007 -0.03189 0.03305 -0.00317 0.00748 47 1PX -0.20379 0.14689 0.20477 0.00504 -0.02747 48 1PY -0.09727 -0.28864 0.25206 -0.00713 -0.00836 49 1PZ 0.16266 -0.11578 -0.16454 0.00402 -0.02210 50 15 H 1S -0.10654 -0.19709 0.19466 -0.00617 -0.00249 51 16 H 1S -0.18308 0.17925 0.10912 0.00213 -0.00292 52 17 C 1S -0.09012 -0.03192 -0.03313 0.00367 0.00732 53 1PX -0.20418 0.14645 -0.20537 -0.00621 -0.02711 54 1PY 0.09689 0.28865 0.25182 -0.00636 0.00845 55 1PZ 0.16221 -0.11577 0.16423 -0.00570 -0.02177 56 18 H 1S -0.10650 -0.19694 -0.19472 0.00587 -0.00266 57 19 H 1S -0.18307 0.17916 -0.10916 -0.00183 -0.00291 16 17 18 19 20 O O O O O Eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 1 1 C 1S -0.00065 -0.03062 -0.05023 0.06421 -0.00099 2 1PX -0.00466 -0.23863 -0.22212 -0.11268 0.21671 3 1PY -0.00427 0.02599 0.07639 0.01756 0.01286 4 1PZ 0.00609 0.19015 0.17311 0.09070 0.27384 5 2 C 1S 0.00099 -0.06405 0.02501 -0.07309 -0.00150 6 1PX 0.00878 0.02185 0.15782 0.08309 0.22179 7 1PY 0.00194 0.45728 0.05688 -0.09939 -0.00419 8 1PZ -0.00377 -0.01937 -0.13094 -0.06557 0.28477 9 3 C 1S 0.00078 -0.04474 0.05662 -0.00876 0.00114 10 1PX -0.00272 0.13895 -0.24764 -0.11591 0.25674 11 1PY 0.00094 0.01850 -0.23958 0.04361 -0.00587 12 1PZ 0.00962 -0.11131 0.19020 0.09263 0.32579 13 4 C 1S 0.00075 0.04479 0.05650 0.00889 0.00082 14 1PX -0.00273 -0.13937 -0.24806 0.11713 0.25622 15 1PY -0.00094 0.01869 0.23920 0.04432 0.00638 16 1PZ 0.00958 0.11163 0.18960 -0.09124 0.32615 17 5 C 1S 0.00098 0.06406 0.02493 0.07297 -0.00170 18 1PX 0.00877 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21 22 23 24 25 O O O O O Eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44191 -0.43091 1 1 C 1S 0.01537 -0.02677 -0.00039 -0.00054 0.01993 2 1PX -0.00461 0.23017 0.00514 -0.00599 0.04922 3 1PY -0.39166 0.00705 -0.00010 0.01400 -0.28462 4 1PZ 0.01626 -0.18363 -0.00323 -0.00514 -0.03838 5 2 C 1S 0.07038 -0.02181 -0.00087 -0.00029 -0.02875 6 1PX 0.16265 -0.26637 -0.00517 -0.00239 -0.08835 7 1PY 0.16255 0.04743 0.00143 -0.01247 0.29216 8 1PZ -0.11791 0.21262 0.00553 -0.00509 0.07086 9 3 C 1S -0.06503 -0.06448 -0.00132 0.00033 0.02195 10 1PX -0.00940 0.22685 0.00601 -0.00141 0.09793 11 1PY 0.17714 -0.01311 -0.00028 0.01285 -0.36788 12 1PZ 0.02002 -0.18027 -0.00289 0.00288 -0.07431 13 4 C 1S -0.06506 0.06450 0.00129 0.00030 0.02185 14 1PX -0.00881 -0.22679 -0.00597 -0.00125 0.09703 15 1PY -0.17706 -0.01318 0.00035 -0.01285 0.36805 16 1PZ 0.01967 0.18033 0.00277 0.00281 -0.07510 17 5 C 1S 0.07052 0.02182 0.00089 -0.00031 -0.02874 18 1PX 0.16257 0.26682 0.00534 -0.00252 -0.08878 19 1PY -0.16269 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1PZ 0.99772 9 3 C 1S 1.09017 10 1PX 0.95129 11 1PY 0.94963 12 1PZ 0.95502 13 4 C 1S 1.09018 14 1PX 0.95149 15 1PY 0.94969 16 1PZ 0.95525 17 5 C 1S 1.11364 18 1PX 0.99150 19 1PY 1.07148 20 1PZ 0.99748 21 6 C 1S 1.10787 22 1PX 1.02375 23 1PY 0.99066 24 1PZ 1.01092 25 7 H 1S 0.85167 26 8 H 1S 0.84759 27 9 H 1S 0.84755 28 10 H 1S 0.85162 29 11 O 1S 1.86927 30 1PX 1.62707 31 1PY 1.57805 32 1PZ 1.50199 33 12 O 1S 1.86911 34 1PX 1.64562 35 1PY 1.57419 36 1PZ 1.47882 37 13 S 1S 1.90422 38 1PX 0.86350 39 1PY 0.75595 40 1PZ 0.79476 41 1D 0 0.22342 42 1D+1 0.19549 43 1D-1 0.07289 44 1D+2 0.02686 45 1D-2 0.01964 46 14 C 1S 1.12546 47 1PX 1.06568 48 1PY 1.12149 49 1PZ 1.05665 50 15 H 1S 0.84161 51 16 H 1S 0.83603 52 17 C 1S 1.12551 53 1PX 1.06537 54 1PY 1.12169 55 1PZ 1.05629 56 18 H 1S 0.84153 57 19 H 1S 0.83598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132853 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946112 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946608 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174100 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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0.000000 16 H 0.000000 0.000000 0.000000 0.836027 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.368866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841531 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835985 Mulliken charges: 1 1 C -0.132853 2 C -0.174557 3 C 0.053888 4 C 0.053392 5 C -0.174100 6 C -0.133205 7 H 0.148332 8 H 0.152414 9 H 0.152455 10 H 0.148384 11 O -0.576388 12 O -0.567730 13 S 1.143276 14 C -0.369286 15 H 0.158389 16 H 0.163973 17 C -0.368866 18 H 0.158469 19 H 0.164015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015480 2 C -0.022143 3 C 0.053888 4 C 0.053392 5 C -0.021646 6 C 0.015179 11 O -0.576388 12 O -0.567730 13 S 1.143276 14 C -0.046924 17 C -0.046382 APT charges: 1 1 C -0.132853 2 C -0.174557 3 C 0.053888 4 C 0.053392 5 C -0.174100 6 C -0.133205 7 H 0.148332 8 H 0.152414 9 H 0.152455 10 H 0.148384 11 O -0.576388 12 O -0.567730 13 S 1.143276 14 C -0.369286 15 H 0.158389 16 H 0.163973 17 C -0.368866 18 H 0.158469 19 H 0.164015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015480 2 C -0.022143 3 C 0.053888 4 C 0.053392 5 C -0.021646 6 C 0.015179 11 O -0.576388 12 O -0.567730 13 S 1.143276 14 C -0.046924 17 C -0.046382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4947 Y= 0.0750 Z= -0.6505 Tot= 2.5792 N-N= 3.206072855724D+02 E-N=-5.698072696270D+02 KE=-3.403496827631D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189042 -0.895384 2 O -1.121860 -0.873060 3 O -1.094145 -1.101100 4 O -1.017179 -1.019970 5 O -0.994649 -1.002785 6 O -0.906931 -0.907958 7 O -0.840112 -0.851646 8 O -0.771720 -0.772042 9 O -0.737626 -0.582194 10 O -0.723753 -0.732248 11 O -0.632514 -0.623085 12 O -0.609731 -0.576160 13 O -0.596708 -0.609223 14 O -0.562323 -0.375246 15 O -0.547340 -0.372366 16 O -0.542491 -0.357021 17 O -0.531744 -0.524288 18 O -0.528216 -0.496881 19 O -0.510533 -0.527123 20 O -0.497530 -0.491150 21 O -0.490888 -0.487276 22 O -0.452401 -0.442530 23 O -0.442902 -0.264099 24 O -0.441915 -0.261698 25 O -0.430906 -0.438704 26 O -0.404429 -0.419054 27 O -0.403321 -0.415584 28 O -0.352843 -0.239523 29 O -0.323804 -0.358087 30 V -0.033124 -0.311498 31 V -0.016110 -0.111603 32 V 0.013977 -0.076660 33 V 0.033616 -0.272539 34 V 0.034335 -0.267733 35 V 0.089803 -0.236004 36 V 0.112315 0.002798 37 V 0.135373 -0.217726 38 V 0.138516 -0.212097 39 V 0.149486 -0.227470 40 V 0.163507 -0.195486 41 V 0.184977 -0.199275 42 V 0.192497 -0.205129 43 V 0.194112 -0.222465 44 V 0.207365 -0.208133 45 V 0.210346 -0.222044 46 V 0.213362 -0.238136 47 V 0.215397 -0.234772 48 V 0.218525 -0.238097 49 V 0.220344 -0.200923 50 V 0.222640 -0.219953 51 V 0.223675 -0.242319 52 V 0.235631 -0.243743 53 V 0.305936 -0.036805 54 V 0.313181 -0.113558 55 V 0.315887 -0.087410 56 V 0.328451 -0.090413 57 V 0.353980 -0.037957 Total kinetic energy from orbitals=-3.403496827631D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.176 -0.095 70.636 -51.877 -0.171 77.900 This type of calculation cannot be archived. A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 6 minutes 38.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:53:49 2018.