Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3288. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \IRCofTSOPT_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.14088 -0.72774 -0.0007 O -2.52996 -0.37801 -0.00009 O -0.65995 -2.07233 -0.00191 C 0.02376 0.70296 -1.33142 C 1.25739 0.12203 -0.74433 C 1.2571 0.1207 0.74482 C 0.02355 0.70121 1.33246 C -0.57136 1.79853 0.70657 C -0.5713 1.79948 -0.70421 H -0.15401 0.51057 -2.39018 H -0.15448 0.50752 2.39094 H -1.16079 2.52182 1.26403 H -1.16075 2.52344 -1.26078 C 2.25703 -0.33978 -1.50514 H 2.2382 -0.33078 -2.58515 H 3.16738 -0.75984 -1.1009 C 2.25621 -0.34302 1.50517 H 3.16646 -0.7629 1.10051 H 2.23699 -0.33592 2.58518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.140880 -0.727742 -0.000702 2 8 0 -2.529959 -0.378007 -0.000091 3 8 0 -0.659947 -2.072335 -0.001907 4 6 0 0.023759 0.702961 -1.331421 5 6 0 1.257390 0.122029 -0.744334 6 6 0 1.257100 0.120703 0.744824 7 6 0 0.023552 0.701210 1.332461 8 6 0 -0.571355 1.798532 0.706570 9 6 0 -0.571303 1.799480 -0.704205 10 1 0 -0.154010 0.510568 -2.390183 11 1 0 -0.154479 0.507516 2.390935 12 1 0 -1.160790 2.521823 1.264033 13 1 0 -1.160745 2.523438 -1.260775 14 6 0 2.257031 -0.339781 -1.505137 15 1 0 2.238197 -0.330776 -2.585145 16 1 0 3.167384 -0.759841 -1.100897 17 6 0 2.256214 -0.343018 1.505169 18 1 0 3.166463 -0.762899 1.100512 19 1 0 2.236989 -0.335919 2.585183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432430 0.000000 3 O 1.428016 2.523429 0.000000 4 C 2.274667 3.076103 3.152353 0.000000 5 C 2.650811 3.892036 3.007094 1.484587 0.000000 6 C 2.650656 3.891712 3.007007 2.484139 1.489159 7 C 2.274891 3.075845 3.152818 2.663883 2.484126 8 C 2.684521 3.012112 3.936166 2.389109 2.874038 9 C 2.684434 3.012235 3.935992 1.396371 2.481848 10 H 2.866521 3.485289 3.554043 1.090685 2.202687 11 H 2.866841 3.484833 3.554831 3.731742 3.460041 12 H 3.487065 3.446977 4.791632 3.383459 3.954762 13 H 3.486883 3.447094 4.791313 2.173057 3.446861 14 C 3.736260 5.018157 3.710823 2.470828 1.338421 15 H 4.272597 5.424025 4.255042 2.746666 2.134385 16 H 4.446639 5.815263 4.192718 3.474955 2.133755 17 C 3.735761 5.017418 3.710230 3.758214 2.504832 18 H 4.446022 5.814524 4.191821 4.235520 2.798413 19 H 4.272040 5.423026 4.254458 4.617082 3.500716 6 7 8 9 10 6 C 0.000000 7 C 1.484569 0.000000 8 C 2.481899 1.396341 0.000000 9 C 2.874202 2.389154 1.410775 0.000000 10 H 3.459985 3.731749 3.379779 2.162857 0.000000 11 H 2.202694 1.090679 2.162774 3.379764 4.781119 12 H 3.446904 2.173012 1.086899 2.177897 4.290926 13 H 3.954938 3.383482 2.177915 1.086889 2.518079 14 C 2.504842 3.758198 4.178971 3.635575 2.705461 15 H 3.500725 4.617064 4.823165 3.996150 2.543329 16 H 2.798433 4.235514 4.877538 4.548106 3.782573 17 C 1.338428 2.470834 3.635814 4.179292 4.659566 18 H 2.133760 3.474954 4.548341 4.877877 4.983193 19 H 2.134387 2.746680 3.996481 4.823537 5.584593 11 12 13 14 15 11 H 0.000000 12 H 2.517936 0.000000 13 H 4.290862 2.524809 0.000000 14 C 4.659686 5.247721 4.465303 0.000000 15 H 5.584712 5.874232 4.631771 1.080210 0.000000 16 H 4.983358 5.924129 5.434904 1.081019 1.802908 17 C 2.705445 4.465577 5.248107 3.010308 4.090372 18 H 3.782565 5.435187 5.924560 2.792043 3.825242 19 H 2.543272 4.632173 5.874684 4.090371 5.170331 16 17 18 19 16 H 0.000000 17 C 2.792052 0.000000 18 H 2.201411 1.081018 0.000000 19 H 3.825249 1.080208 1.802909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558219 0.9999550 0.9241405 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -2.155950750487 -1.375233075398 -0.001326587745 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -4.780929637429 -0.714329706314 -0.000171965078 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -1.247119092219 -3.916145605594 -0.003603707735 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 0.044898003191 1.328403772099 -2.516021057573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 2.376122742229 0.230601390270 -1.406587411395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 2.375574721651 0.228095613418 1.407513377200 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 0.044506829882 1.325094861641 2.517986372751 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -1.079704474655 3.398732921231 1.335223793713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 -1.079606208896 3.400524381605 -1.330754591409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -0.291036721726 0.964833692215 -4.516791277479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -0.291923003282 0.959066248058 4.518212351531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -2.193575197792 4.765554825612 2.388676192930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 -2.193490160116 4.768606733317 -2.382519465189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 4.265170463433 -0.642093035158 -2.844296722473 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 4.229579361446 -0.625076051331 -4.885216063799 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 5.985488317684 -1.435891394538 -2.080393830515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 4.263626557182 -0.648210078650 2.844357193709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.983747879915 -1.441670177052 2.079666285954 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 4.227296572278 -0.634794912833 4.885287873392 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 347.0966475028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.177621748442E-01 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=7.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.69D-04 Max=6.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.19D-04 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.76D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.33D-06 Max=8.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.33D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.40D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.90D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.75D-09 Max=1.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.18648 -1.11998 -1.08965 -1.02232 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61377 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55148 -0.53567 -0.53544 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43752 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00737 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27941 0.28036 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32707 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02232 -0.99769 1 1 S 1S 0.62810 -0.07736 0.00827 -0.00781 -0.00001 2 1PX -0.12448 0.11194 -0.35010 -0.08604 0.00003 3 1PY -0.14044 0.16591 0.30973 0.01992 -0.00007 4 1PZ -0.00009 0.00012 0.00033 0.00006 0.06985 5 1D 0 -0.06163 0.01900 -0.00064 -0.00264 0.00001 6 1D+1 -0.00007 0.00003 -0.00001 -0.00001 0.00625 7 1D-1 0.00010 -0.00003 -0.00008 -0.00002 0.00638 8 1D+2 0.00415 0.00173 0.09210 0.02938 0.00000 9 1D-2 -0.05949 0.02985 0.00810 -0.00291 -0.00001 10 2 O 1S 0.41209 -0.13347 0.57725 0.17152 -0.00005 11 1PX 0.24162 -0.04706 0.18959 0.03852 -0.00001 12 1PY -0.08226 0.04798 -0.01691 -0.01956 -0.00001 13 1PZ -0.00012 0.00005 -0.00006 -0.00002 0.01570 14 3 O 1S 0.42083 -0.19664 -0.56241 -0.11004 0.00003 15 1PX -0.10706 0.05574 0.03067 0.00360 0.00000 16 1PY 0.23455 -0.06415 -0.17916 -0.03011 -0.00001 17 1PZ 0.00022 -0.00006 -0.00015 -0.00002 0.01696 18 4 C 1S 0.11677 0.33792 -0.00255 -0.09215 -0.35439 19 1PX -0.01461 0.02887 -0.04350 0.12155 -0.06300 20 1PY -0.01356 0.03844 0.03315 -0.11480 0.00747 21 1PZ 0.04906 0.11540 0.00242 -0.04392 0.01568 22 5 C 1S 0.09110 0.34482 -0.10449 0.33238 -0.31576 23 1PX -0.03977 -0.06125 -0.00824 0.14933 -0.00499 24 1PY 0.00502 0.03735 0.01996 -0.07835 0.00073 25 1PZ 0.01789 0.04871 -0.01472 0.01427 0.20994 26 6 C 1S 0.09110 0.34480 -0.10447 0.33243 0.31576 27 1PX -0.03977 -0.06122 -0.00825 0.14931 0.00488 28 1PY 0.00505 0.03744 0.01994 -0.07836 -0.00110 29 1PZ -0.01789 -0.04868 0.01476 -0.01432 0.20992 30 7 C 1S 0.11675 0.33790 -0.00249 -0.09210 0.35443 31 1PX -0.01460 0.02887 -0.04350 0.12154 0.06296 32 1PY -0.01349 0.03858 0.03314 -0.11490 -0.00752 33 1PZ -0.04908 -0.11535 -0.00239 0.04379 0.01566 34 8 C 1S 0.09856 0.33994 0.06667 -0.33023 0.14770 35 1PX 0.01036 0.05769 -0.01453 0.00662 0.03958 36 1PY -0.04597 -0.10016 -0.00977 0.02533 -0.06494 37 1PZ -0.02173 -0.06856 -0.01723 0.07589 0.10452 38 9 C 1S 0.09856 0.33993 0.06665 -0.33023 -0.14765 39 1PX 0.01036 0.05769 -0.01453 0.00662 -0.03960 40 1PY -0.04600 -0.10025 -0.00978 0.02544 0.06479 41 1PZ 0.02167 0.06844 0.01723 -0.07585 0.10461 42 10 H 1S 0.03628 0.10011 -0.00231 -0.01846 -0.16692 43 11 H 1S 0.03627 0.10011 -0.00228 -0.01844 0.16693 44 12 H 1S 0.02550 0.09627 0.02634 -0.12446 0.06229 45 13 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06227 46 14 C 1S 0.02402 0.14264 -0.06699 0.34086 -0.32959 47 1PX -0.01770 -0.06698 0.02292 -0.06618 0.10263 48 1PY 0.00566 0.03283 -0.00640 0.02881 -0.04785 49 1PZ 0.01100 0.05260 -0.02270 0.08994 -0.01667 50 15 H 1S 0.00781 0.04628 -0.02116 0.11595 -0.14661 51 16 H 1S 0.00672 0.04787 -0.02607 0.14729 -0.10054 52 17 C 1S 0.02403 0.14262 -0.06699 0.34090 0.32955 53 1PX -0.01770 -0.06694 0.02291 -0.06615 -0.10259 54 1PY 0.00569 0.03295 -0.00645 0.02902 0.04794 55 1PZ -0.01100 -0.05257 0.02270 -0.08991 -0.01662 56 18 H 1S 0.00672 0.04787 -0.02607 0.14731 0.10052 57 19 H 1S 0.00781 0.04628 -0.02115 0.11596 0.14659 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 S 1S -0.00004 -0.10136 -0.06787 0.49699 0.00003 2 1PX -0.00002 -0.07314 -0.01257 0.07363 0.00000 3 1PY -0.00010 -0.07594 -0.02615 0.08702 -0.00004 4 1PZ 0.06801 -0.00006 0.00001 0.00004 0.06076 5 1D 0 0.00001 -0.00777 -0.00959 0.01132 0.00000 6 1D+1 0.00366 -0.00001 0.00000 0.00001 0.00731 7 1D-1 0.00852 0.00002 0.00001 -0.00002 0.00035 8 1D+2 0.00000 -0.01078 0.00665 -0.00195 -0.00001 9 1D-2 -0.00001 -0.01379 -0.00375 0.00755 0.00000 10 2 O 1S 0.00001 0.05027 0.08243 -0.48603 -0.00005 11 1PX 0.00000 -0.02125 -0.02888 0.27171 0.00003 12 1PY -0.00002 -0.01003 -0.00181 -0.03516 -0.00002 13 1PZ 0.02023 -0.00001 0.00001 -0.00010 0.01958 14 3 O 1S 0.00007 0.12837 0.04482 -0.47466 -0.00001 15 1PX -0.00001 -0.02354 0.00955 -0.06326 -0.00001 16 1PY -0.00002 -0.02572 -0.01968 0.26194 -0.00002 17 1PZ 0.01539 -0.00002 0.00000 0.00022 0.02991 18 4 C 1S -0.31690 -0.20445 -0.26493 -0.10821 -0.13753 19 1PX 0.11287 -0.09029 0.07700 -0.08523 -0.19289 20 1PY -0.12129 0.12464 0.00252 -0.06963 0.21763 21 1PZ 0.00368 -0.01537 0.19797 0.08152 0.02278 22 5 C 1S 0.11971 -0.12157 0.23373 -0.04584 -0.19051 23 1PX 0.15563 0.23553 0.02921 0.02089 0.15524 24 1PY -0.08005 -0.08169 0.00018 -0.06963 -0.04927 25 1PZ -0.08327 -0.07995 0.30640 0.04335 0.10140 26 6 C 1S -0.11972 -0.12154 0.23372 -0.04584 0.19050 27 1PX -0.15549 0.23550 0.02932 0.02088 -0.15524 28 1PY 0.08030 -0.08194 0.00070 -0.06958 0.04925 29 1PZ -0.08318 0.07991 -0.30639 -0.04347 0.10147 30 7 C 1S 0.31686 -0.20449 -0.26492 -0.10822 0.13753 31 1PX -0.11286 -0.09026 0.07704 -0.08522 0.19287 32 1PY 0.12135 0.12458 0.00276 -0.06943 -0.21770 33 1PZ 0.00382 0.01553 -0.19795 -0.08163 0.02251 34 8 C 1S 0.27867 0.30978 0.07923 -0.00742 -0.26457 35 1PX 0.02588 -0.09770 -0.02880 -0.06321 0.05933 36 1PY -0.07679 0.14641 0.10975 -0.00862 -0.05429 37 1PZ 0.18825 -0.12961 -0.18139 -0.07146 -0.16931 38 9 C 1S -0.27861 0.30985 0.07926 -0.00751 0.26458 39 1PX -0.02591 -0.09771 -0.02883 -0.06322 -0.05933 40 1PY 0.07658 0.14621 0.10951 -0.00873 0.05449 41 1PZ 0.18835 0.12975 0.18151 0.07149 -0.16924 42 10 H 1S -0.14249 -0.08510 -0.24371 -0.08268 -0.08067 43 11 H 1S 0.14247 -0.08511 -0.24371 -0.08270 0.08065 44 12 H 1S 0.14215 0.18725 0.03301 -0.00968 -0.21559 45 13 H 1S -0.14212 0.18728 0.03304 -0.00974 0.21560 46 14 C 1S 0.33869 0.29335 -0.18840 0.04333 0.23386 47 1PX -0.02153 0.07431 -0.05418 0.04728 0.18653 48 1PY 0.00821 -0.02650 0.02969 -0.04213 -0.07796 49 1PZ 0.01256 -0.00181 0.17649 0.00842 -0.06665 50 15 H 1S 0.14874 0.13593 -0.19074 0.01430 0.15125 51 16 H 1S 0.14109 0.18119 -0.08991 0.05701 0.19843 52 17 C 1S -0.33863 0.29343 -0.18840 0.04330 -0.23386 53 1PX 0.02153 0.07429 -0.05410 0.04725 -0.18645 54 1PY -0.00823 -0.02653 0.03003 -0.04213 0.07821 55 1PZ 0.01255 0.00179 -0.17646 -0.00849 -0.06656 56 18 H 1S -0.14105 0.18122 -0.08991 0.05699 -0.19843 57 19 H 1S -0.14872 0.13597 -0.19074 0.01428 -0.15123 11 12 13 14 15 O O O O O Eigenvalues -- -0.64406 -0.61733 -0.61377 -0.57274 -0.55438 1 1 S 1S 0.04306 -0.00003 -0.00487 0.05445 -0.00004 2 1PX -0.05510 0.00006 -0.01167 0.30359 0.00002 3 1PY -0.08579 0.00026 0.04122 0.26027 -0.00059 4 1PZ -0.00009 -0.17257 0.00015 0.00037 0.55825 5 1D 0 0.00282 0.00001 0.00337 0.01059 -0.00004 6 1D+1 0.00000 0.00190 0.00000 -0.00005 -0.03441 7 1D-1 -0.00001 0.00105 0.00000 -0.00002 -0.03830 8 1D+2 0.00554 0.00000 -0.00549 0.00396 -0.00004 9 1D-2 -0.00344 -0.00001 -0.00254 -0.04605 0.00004 10 2 O 1S -0.07526 0.00009 -0.02158 0.19335 -0.00004 11 1PX 0.05056 -0.00009 0.02348 -0.13549 0.00012 12 1PY -0.07254 0.00021 0.02952 0.34457 -0.00058 13 1PZ -0.00009 -0.11158 0.00010 0.00050 0.51062 14 3 O 1S -0.11249 0.00011 0.05287 0.10238 -0.00007 15 1PX -0.07024 0.00010 0.01620 0.36210 -0.00004 16 1PY 0.07353 0.00002 -0.04749 0.02276 -0.00039 17 1PZ 0.00006 -0.11083 0.00004 0.00012 0.51351 18 4 C 1S 0.01788 0.16042 0.07041 -0.00841 0.06553 19 1PX 0.02357 -0.10807 -0.25351 -0.10106 0.10313 20 1PY -0.07742 -0.11541 0.15406 -0.26925 0.07825 21 1PZ -0.27781 -0.18803 -0.08676 -0.01353 -0.07256 22 5 C 1S 0.10605 -0.21684 -0.02325 -0.01322 -0.03580 23 1PX 0.08640 -0.11091 0.17911 -0.15711 -0.05862 24 1PY -0.07178 0.01347 -0.07280 -0.18352 0.07998 25 1PZ -0.07158 0.09420 0.25454 0.07502 -0.00115 26 6 C 1S 0.10606 0.21677 -0.02378 -0.01333 0.03578 27 1PX 0.08638 0.11123 0.17889 -0.15719 0.05860 28 1PY -0.07188 -0.01400 -0.07232 -0.18336 -0.08005 29 1PZ 0.07149 0.09352 -0.25482 -0.07546 -0.00131 30 7 C 1S 0.01788 -0.16025 0.07083 -0.00832 -0.06550 31 1PX 0.02352 0.10743 -0.25369 -0.10123 -0.10311 32 1PY -0.07776 0.11586 0.15376 -0.26926 -0.07793 33 1PZ 0.27769 -0.18764 0.08737 0.01325 -0.07265 34 8 C 1S 0.04666 0.17791 -0.02447 -0.03020 0.02946 35 1PX -0.19556 -0.03977 -0.00178 -0.25300 -0.07449 36 1PY 0.28342 0.11572 -0.15793 0.05039 0.01774 37 1PZ 0.15748 0.09603 0.26504 -0.05784 0.00812 38 9 C 1S 0.04666 -0.17797 -0.02400 -0.03009 -0.02943 39 1PX -0.19556 0.03967 -0.00191 -0.25305 0.07465 40 1PY 0.28363 -0.11619 -0.15726 0.05045 -0.01776 41 1PZ -0.15712 0.09534 -0.26551 0.05783 0.00792 42 10 H 1S 0.18790 0.23280 0.09435 0.05001 0.06237 43 11 H 1S 0.18788 -0.23253 0.09492 0.05013 -0.06237 44 12 H 1S 0.26614 0.18775 0.00824 0.08237 0.05674 45 13 H 1S 0.26614 -0.18772 0.00877 0.08253 -0.05673 46 14 C 1S -0.09329 0.06309 -0.03004 0.00452 -0.00995 47 1PX -0.21407 0.23443 0.17024 0.04822 0.03455 48 1PY 0.08442 -0.12516 -0.07345 -0.15350 0.01330 49 1PZ 0.10362 -0.21897 0.28734 -0.03079 -0.13779 50 15 H 1S -0.10724 0.17867 -0.19908 0.02443 0.09183 51 16 H 1S -0.16430 0.13675 0.17301 0.06627 -0.01998 52 17 C 1S -0.09330 -0.06315 -0.02990 0.00450 0.00993 53 1PX -0.21399 -0.23382 0.17090 0.04823 -0.03445 54 1PY 0.08476 0.12541 -0.07331 -0.15365 -0.01308 55 1PZ -0.10356 -0.21952 -0.28683 0.03055 -0.13792 56 18 H 1S -0.16431 -0.13628 0.17333 0.06634 0.02004 57 19 H 1S -0.10725 -0.17914 -0.19862 0.02443 -0.09190 16 17 18 19 20 O O O O O Eigenvalues -- -0.55148 -0.53567 -0.53544 -0.52058 -0.50464 1 1 S 1S -0.02844 0.00029 0.01878 0.00002 -0.04521 2 1PX 0.10064 0.00359 0.23054 0.00005 -0.09716 3 1PY -0.27606 -0.00179 -0.11681 -0.00003 -0.08805 4 1PZ -0.00031 -0.06566 0.00089 0.07577 -0.00007 5 1D 0 -0.00236 -0.00001 -0.00011 -0.00002 0.01218 6 1D+1 0.00003 -0.00135 0.00001 -0.00693 0.00005 7 1D-1 0.00004 -0.00137 0.00008 -0.01460 -0.00003 8 1D+2 -0.04077 -0.00111 -0.07105 -0.00001 0.00537 9 1D-2 0.01988 -0.00037 -0.02408 0.00000 0.05603 10 2 O 1S 0.19580 0.00380 0.24236 0.00001 -0.02993 11 1PX -0.36563 -0.00631 -0.40178 0.00002 -0.02328 12 1PY -0.15218 0.00156 0.09841 -0.00002 -0.20135 13 1PZ -0.00010 -0.05595 0.00107 0.08648 -0.00017 14 3 O 1S -0.27931 -0.00333 -0.21188 0.00001 -0.00527 15 1PX -0.15865 0.00022 0.01533 0.00005 -0.16534 16 1PY 0.37235 0.00655 0.41504 -0.00008 -0.09977 17 1PZ 0.00028 -0.05727 0.00124 0.10100 -0.00008 18 4 C 1S 0.02660 0.06113 -0.01196 0.09127 0.06989 19 1PX 0.12202 0.10424 -0.12336 -0.09705 0.06894 20 1PY 0.01795 0.11749 0.05941 0.08451 -0.19020 21 1PZ -0.01503 0.43548 0.00005 0.01482 -0.17980 22 5 C 1S 0.00973 0.03181 -0.04633 0.02465 -0.04046 23 1PX -0.16512 -0.17575 0.18009 0.11100 -0.05432 24 1PY 0.10649 0.12443 -0.13491 -0.03478 -0.05070 25 1PZ 0.17203 0.01441 -0.17205 0.04190 -0.07273 26 6 C 1S 0.00972 -0.03321 -0.04533 -0.02467 -0.04048 27 1PX -0.16508 0.18112 0.17441 -0.11098 -0.05433 28 1PY 0.10693 -0.12866 -0.13136 0.03491 -0.05077 29 1PZ -0.17191 0.01950 0.17135 0.04192 0.07261 30 7 C 1S 0.02666 -0.06146 -0.01003 -0.09126 0.06993 31 1PX 0.12210 -0.10807 -0.12006 0.09706 0.06883 32 1PY 0.01803 -0.11611 0.06304 -0.08463 -0.19045 33 1PZ 0.01497 0.43511 -0.01346 0.01479 0.17962 34 8 C 1S 0.00001 -0.03627 0.03127 0.04652 0.01480 35 1PX 0.03498 -0.16538 0.07510 -0.10945 0.02914 36 1PY 0.16553 0.19880 -0.16874 0.18167 0.03610 37 1PZ 0.12458 0.02118 -0.10548 0.02935 -0.41460 38 9 C 1S 0.00004 0.03720 0.03014 -0.04654 0.01484 39 1PX 0.03487 0.16764 0.06993 0.10942 0.02910 40 1PY 0.16580 -0.20389 -0.16262 -0.18163 0.03561 41 1PZ -0.12439 0.02407 0.10456 0.02921 0.41464 42 10 H 1S 0.01026 -0.29977 -0.00269 0.03031 0.18622 43 11 H 1S 0.01018 0.29954 -0.01195 -0.03025 0.18627 44 12 H 1S 0.11183 0.14947 -0.13467 0.17218 -0.14775 45 13 H 1S 0.11194 -0.15351 -0.12996 -0.17217 -0.14770 46 14 C 1S -0.00034 0.01090 0.00499 0.03609 -0.02585 47 1PX 0.23605 0.11098 -0.20537 0.18448 0.12202 48 1PY -0.09265 -0.02485 0.06192 -0.07431 -0.10490 49 1PZ -0.07317 -0.13641 0.12006 0.42671 0.21362 50 15 H 1S 0.05156 0.09449 -0.08356 -0.29114 -0.17094 51 16 H 1S 0.15262 0.04542 -0.11153 0.24690 0.16203 52 17 C 1S -0.00033 -0.01075 0.00531 -0.03610 -0.02585 53 1PX 0.23602 -0.11714 -0.20176 -0.18447 0.12209 54 1PY -0.09293 0.02704 0.06145 0.07371 -0.10457 55 1PZ 0.07318 -0.14007 -0.11569 0.42672 -0.21382 56 18 H 1S 0.15264 -0.04879 -0.11009 -0.24683 0.16207 57 19 H 1S 0.05162 -0.09704 -0.08056 0.29108 -0.17099 21 22 23 24 25 O O O O O Eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43752 -0.43594 1 1 S 1S 0.04594 0.00003 -0.01585 0.00003 -0.02741 2 1PX 0.10210 0.00009 -0.01276 0.00000 0.04208 3 1PY 0.11743 0.00010 0.01491 0.00002 -0.05380 4 1PZ 0.00009 0.01061 0.00005 -0.00008 -0.00005 5 1D 0 -0.03389 -0.00004 -0.01167 0.00027 -0.01985 6 1D+1 -0.00012 -0.01993 -0.00011 -0.14921 -0.00015 7 1D-1 0.00006 0.00800 0.00012 0.13584 -0.00006 8 1D+2 0.01754 0.00006 -0.07390 0.00004 0.17643 9 1D-2 -0.14609 -0.00017 -0.05806 0.00021 -0.04195 10 2 O 1S 0.00154 -0.00002 0.00475 0.00001 -0.01540 11 1PX 0.18994 0.00032 0.03143 0.00008 0.10572 12 1PY 0.37496 0.00030 0.32999 -0.00054 -0.48824 13 1PZ 0.00023 0.07589 0.00062 0.69397 -0.00012 14 3 O 1S 0.00797 0.00001 -0.01490 0.00001 -0.00069 15 1PX 0.35357 0.00048 -0.15069 -0.00036 0.66264 16 1PY 0.20785 0.00026 0.08895 0.00046 0.12830 17 1PZ 0.00013 -0.02092 -0.00005 -0.68667 -0.00029 18 4 C 1S 0.00646 0.02021 -0.03121 -0.00051 -0.02279 19 1PX 0.20880 0.26432 -0.10215 -0.02247 -0.02892 20 1PY 0.06641 -0.23121 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839509 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.344875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839884 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836122 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.344871 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839885 Mulliken charges: 1 1 S 1.451467 2 O -0.686384 3 O -0.675404 4 C -0.241562 5 C 0.039102 6 C 0.039085 7 C -0.241632 8 C -0.143936 9 C -0.144063 10 H 0.162054 11 H 0.162060 12 H 0.160482 13 H 0.160491 14 C -0.344875 15 H 0.160116 16 H 0.163878 17 C -0.344871 18 H 0.163878 19 H 0.160115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.451467 2 O -0.686384 3 O -0.675404 4 C -0.079507 5 C 0.039102 6 C 0.039085 7 C -0.079572 8 C 0.016546 9 C 0.016428 14 C -0.020881 17 C -0.020878 APT charges: 1 1 S 1.451467 2 O -0.686384 3 O -0.675404 4 C -0.241562 5 C 0.039102 6 C 0.039085 7 C -0.241632 8 C -0.143936 9 C -0.144063 10 H 0.162054 11 H 0.162060 12 H 0.160482 13 H 0.160491 14 C -0.344875 15 H 0.160116 16 H 0.163878 17 C -0.344871 18 H 0.163878 19 H 0.160115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.451467 2 O -0.686384 3 O -0.675404 4 C -0.079507 5 C 0.039102 6 C 0.039085 7 C -0.079572 8 C 0.016546 9 C 0.016428 14 C -0.020881 17 C -0.020878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0467 Y= 1.8348 Z= 0.0014 Tot= 2.7487 N-N= 3.470966475028D+02 E-N=-6.220147290988D+02 KE=-3.451052570331D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936714 2 O -1.119978 -1.094124 3 O -1.089652 -0.877675 4 O -1.022316 -1.011796 5 O -0.997694 -1.002555 6 O -0.904854 -0.908447 7 O -0.864093 -0.863568 8 O -0.777378 -0.774024 9 O -0.737920 -0.626054 10 O -0.729580 -0.733719 11 O -0.644061 -0.627468 12 O -0.617328 -0.617730 13 O -0.613765 -0.577958 14 O -0.572743 -0.484889 15 O -0.554376 -0.415051 16 O -0.551483 -0.451069 17 O -0.535667 -0.520511 18 O -0.535445 -0.432085 19 O -0.520580 -0.528233 20 O -0.504637 -0.478535 21 O -0.471239 -0.405197 22 O -0.465888 -0.452445 23 O -0.443897 -0.422671 24 O -0.437523 -0.272600 25 O -0.435942 -0.314803 26 O -0.411889 -0.377112 27 O -0.398819 -0.399593 28 O -0.340161 -0.293596 29 O -0.330870 -0.355042 30 V -0.050510 -0.282275 31 V -0.014187 -0.177836 32 V 0.007366 -0.278220 33 V 0.032103 -0.242920 34 V 0.055985 -0.093528 35 V 0.066900 -0.244239 36 V 0.095032 -0.055708 37 V 0.122202 -0.216884 38 V 0.127414 -0.223671 39 V 0.141469 -0.235551 40 V 0.150975 -0.183119 41 V 0.158079 -0.210099 42 V 0.176861 -0.241722 43 V 0.187529 -0.242368 44 V 0.196711 -0.182545 45 V 0.198945 -0.214068 46 V 0.203784 -0.241560 47 V 0.206201 -0.247301 48 V 0.208458 -0.229829 49 V 0.209609 -0.229033 50 V 0.216337 -0.222805 51 V 0.217948 -0.265254 52 V 0.228987 -0.250593 53 V 0.279406 -0.094772 54 V 0.280359 -0.129488 55 V 0.287023 -0.115139 56 V 0.292320 -0.087336 57 V 0.327070 -0.036839 Total kinetic energy from orbitals=-3.451052570331D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.484 -25.537 89.797 -0.025 -0.005 83.431 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007652 -0.000012765 0.000010003 2 8 -0.000000196 0.000001971 -0.000007177 3 8 -0.000001034 -0.000003219 -0.000000850 4 6 0.000004274 0.000007208 -0.000007803 5 6 -0.000005155 -0.000005581 0.000003149 6 6 0.000003393 0.000008605 -0.000000018 7 6 0.000014964 -0.000013023 0.000007297 8 6 -0.000010226 0.000020721 0.000006575 9 6 0.000002375 -0.000002575 -0.000012746 10 1 -0.000001034 0.000002474 0.000000494 11 1 0.000001898 -0.000003256 0.000002707 12 1 -0.000001775 -0.000000613 0.000000314 13 1 0.000000383 0.000000715 -0.000000706 14 6 0.000001410 -0.000001050 -0.000001667 15 1 -0.000000177 -0.000000136 0.000000194 16 1 0.000000100 0.000000024 -0.000000067 17 6 -0.000002038 0.000000361 -0.000000028 18 1 0.000000334 0.000000249 0.000000103 19 1 0.000000158 -0.000000109 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020721 RMS 0.000005798 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 0.2744 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.085453 -0.695414 -0.000672 2 8 0 -2.478817 -0.356257 -0.000074 3 8 0 -0.613058 -2.045229 -0.001881 4 6 0 0.059398 0.707299 -1.322496 5 6 0 1.306635 0.144660 -0.744473 6 6 0 1.306348 0.143335 0.745006 7 6 0 0.059193 0.705563 1.323552 8 6 0 -0.524481 1.823508 0.701897 9 6 0 -0.524430 1.824451 -0.699487 10 1 0 -0.117566 0.521196 -2.382533 11 1 0 -0.118041 0.518148 2.383305 12 1 0 -1.096744 2.552745 1.268766 13 1 0 -1.096693 2.554372 -1.265454 14 6 0 2.305610 -0.316156 -1.505903 15 1 0 2.285221 -0.308773 -2.585859 16 1 0 3.217633 -0.733114 -1.102087 17 6 0 2.304796 -0.319396 1.505979 18 1 0 3.216716 -0.736177 1.101752 19 1 0 2.284015 -0.313918 2.585937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434047 0.000000 3 O 1.430090 2.516681 0.000000 4 C 2.241764 3.053274 3.126121 0.000000 5 C 2.642167 3.890333 3.005375 1.485353 0.000000 6 C 2.642015 3.890014 3.005290 2.479416 1.489479 7 C 2.241990 3.053022 3.126588 2.646048 2.479405 8 C 2.674558 3.010576 3.933227 2.384325 2.874631 9 C 2.674474 3.010696 3.933056 1.406066 2.485260 10 H 2.844329 3.467209 3.535471 1.090701 2.203036 11 H 2.844637 3.466748 3.536248 3.714865 3.457194 12 H 3.487425 3.461556 4.794774 3.384815 3.953256 13 H 3.487250 3.461678 4.794461 2.179789 3.442981 14 C 3.729459 5.015961 3.710849 2.475191 1.337938 15 H 4.265457 5.420755 4.253498 2.753685 2.133995 16 H 4.441968 5.814292 4.195985 3.478192 2.133140 17 C 3.728964 5.015227 3.710258 3.754489 2.505236 18 H 4.441357 5.813558 4.195092 4.234296 2.798720 19 H 4.264903 5.419762 4.252914 4.611687 3.501028 6 7 8 9 10 6 C 0.000000 7 C 1.485332 0.000000 8 C 2.485312 1.406034 0.000000 9 C 2.874797 2.384368 1.401384 0.000000 10 H 3.457138 3.714875 3.372729 2.167177 0.000000 11 H 2.203042 1.090694 2.167093 3.372712 4.765838 12 H 3.443027 2.179741 1.086559 2.175311 4.291615 13 H 3.953436 3.384837 2.175330 1.086549 2.518007 14 C 2.505244 3.754479 4.178752 3.638906 2.709505 15 H 3.501036 4.611678 4.821866 4.000398 2.550211 16 H 2.798736 4.234295 4.877919 4.550413 3.786342 17 C 1.337946 2.475187 3.639148 4.179076 4.657784 18 H 2.133147 3.478183 4.550652 4.878263 4.983840 19 H 2.133997 2.753687 4.000731 4.822240 5.581281 11 12 13 14 15 11 H 0.000000 12 H 2.517864 0.000000 13 H 4.291551 2.534221 0.000000 14 C 4.657906 5.244559 4.457961 0.000000 15 H 5.581403 5.872317 4.623680 1.080173 0.000000 16 H 4.984008 5.918755 5.426570 1.081067 1.803063 17 C 2.709487 4.458244 5.244951 3.011884 4.091899 18 H 3.786332 5.426863 5.919196 2.793993 3.827379 19 H 2.550150 4.624092 5.872775 4.091898 5.171799 16 17 18 19 16 H 0.000000 17 C 2.794001 0.000000 18 H 2.203842 1.081066 0.000000 19 H 3.827387 1.080172 1.803064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4630042 1.0028575 0.9271348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3994575393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.090851 0.042853 0.000040 Rot= 1.000000 0.000000 0.000000 0.000050 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173251472143E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=7.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.63D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.70D-04 Max=6.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.38D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.73D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.64D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=4.84D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.99D-09 Max=9.25D-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 16 0.005017243 0.006702129 0.000016320 2 8 0.001182047 -0.000292431 -0.000008789 3 8 -0.000330571 0.001582754 0.000000836 4 6 -0.003173422 -0.005193854 0.002335112 5 6 0.000354832 0.000070026 -0.000129650 6 6 0.000364215 0.000084157 0.000132959 7 6 -0.003162147 -0.005210551 -0.002343317 8 6 -0.000518688 0.000920253 -0.001327609 9 6 -0.000506325 0.000895314 0.001322459 10 1 -0.000209110 -0.000210102 0.000156748 11 1 -0.000206327 -0.000215786 -0.000153958 12 1 0.000447432 0.000122081 0.000064775 13 1 0.000449744 0.000123583 -0.000064955 14 6 0.000125096 0.000243641 -0.000171683 15 1 -0.000021330 -0.000011081 -0.000013768 16 1 0.000042753 0.000078173 -0.000027854 17 6 0.000122425 0.000244486 0.000170211 18 1 0.000043079 0.000078288 0.000028020 19 1 -0.000020947 -0.000011081 0.000014146 ------------------------------------------------------------------- Cartesian Forces: Max 0.006702129 RMS 0.001707631 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 = 0.000003606 at pt 44 Maximum DWI gradient std dev = 0.022598331 at pt 35 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27438 NET REACTION COORDINATE UP TO THIS POINT = 0.27438 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.078390 -0.686060 -0.000647 2 8 0 -2.475659 -0.357023 -0.000103 3 8 0 -0.613934 -2.040832 -0.001877 4 6 0 0.047220 0.688531 -1.313496 5 6 0 1.308030 0.144944 -0.744718 6 6 0 1.307766 0.143649 0.745244 7 6 0 0.047018 0.686785 1.314515 8 6 0 -0.525971 1.826181 0.697057 9 6 0 -0.525902 1.827110 -0.694634 10 1 0 -0.127346 0.511053 -2.375463 11 1 0 -0.127799 0.507918 2.376206 12 1 0 -1.079261 2.561270 1.273893 13 1 0 -1.079145 2.562939 -1.270563 14 6 0 2.306182 -0.315327 -1.506592 15 1 0 2.284355 -0.309457 -2.586502 16 1 0 3.219616 -0.729690 -1.103188 17 6 0 2.305375 -0.318558 1.506666 18 1 0 3.218708 -0.732751 1.102861 19 1 0 2.283158 -0.314588 2.586576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435489 0.000000 3 O 1.432176 2.510227 0.000000 4 C 2.209088 3.030363 3.099498 0.000000 5 C 2.634237 3.888795 3.003892 1.486149 0.000000 6 C 2.634105 3.888511 3.003844 2.474729 1.489963 7 C 2.209275 3.030125 3.099942 2.628012 2.474709 8 C 2.665204 3.008936 3.930654 2.380151 2.875558 9 C 2.665123 3.009046 3.930475 1.416976 2.489076 10 H 2.824413 3.451154 3.518919 1.090754 2.203104 11 H 2.824648 3.450712 3.519622 3.698264 3.454493 12 H 3.488495 3.476984 4.798276 3.386841 3.951276 13 H 3.488363 3.477139 4.797988 2.187223 3.438287 14 C 3.722988 5.013706 3.710607 2.479501 1.337388 15 H 4.258700 5.417514 4.251825 2.760670 2.133508 16 H 4.437381 5.813075 4.198581 3.481333 2.132521 17 C 3.722488 5.012995 3.710026 3.750574 2.505645 18 H 4.436774 5.812359 4.197698 4.232867 2.799033 19 H 4.258136 5.416553 4.251253 4.606108 3.501366 6 7 8 9 10 6 C 0.000000 7 C 1.486120 0.000000 8 C 2.489142 1.416967 0.000000 9 C 2.875696 2.380181 1.391691 0.000000 10 H 3.454467 3.698273 3.365835 2.171645 0.000000 11 H 2.203083 1.090753 2.171612 3.365830 4.751670 12 H 3.438351 2.187201 1.085921 2.172624 4.292706 13 H 3.951428 3.386861 2.172635 1.085917 2.517332 14 C 2.505645 3.750559 4.178901 3.642802 2.712913 15 H 3.501366 4.606095 4.820855 4.005200 2.556183 16 H 2.799034 4.232856 4.878809 4.553355 3.789496 17 C 1.337393 2.479478 3.643061 4.179203 4.655889 18 H 2.132526 3.481307 4.553617 4.879137 4.984161 19 H 2.133512 2.760653 4.005543 4.821206 5.577996 11 12 13 14 15 11 H 0.000000 12 H 2.517266 0.000000 13 H 4.292679 2.544456 0.000000 14 C 4.655976 5.240909 4.449782 0.000000 15 H 5.578087 5.870062 4.614703 1.080146 0.000000 16 H 4.984280 5.912806 5.417449 1.081107 1.803199 17 C 2.712840 4.450096 5.241278 3.013259 4.093231 18 H 3.789430 5.417782 5.913227 2.795745 3.829307 19 H 2.556068 4.615144 5.870499 4.093232 5.173080 16 17 18 19 16 H 0.000000 17 C 2.795747 0.000000 18 H 2.206052 1.081107 0.000000 19 H 3.829311 1.080146 1.803198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4700224 1.0056868 0.9299616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6922797995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000186 0.000038 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = 0.159495372675E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.56D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.55D-04 Max=5.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.59D-08 Max=4.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.69D-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 16 0.010381247 0.013852517 0.000019293 2 8 0.002443039 -0.000531706 -0.000008796 3 8 -0.000593445 0.003368376 0.000003958 4 6 -0.006812813 -0.010499840 0.005043776 5 6 0.000765428 0.000157770 -0.000179409 6 6 0.000768719 0.000160177 0.000178234 7 6 -0.006811985 -0.010496220 -0.005060131 8 6 -0.000869848 0.001521700 -0.002304987 9 6 -0.000867576 0.001519706 0.002308197 10 1 -0.000453539 -0.000471472 0.000343293 11 1 -0.000453708 -0.000471865 -0.000343998 12 1 0.000900469 0.000320978 0.000192230 13 1 0.000901402 0.000321438 -0.000191237 14 6 0.000298046 0.000492369 -0.000373373 15 1 -0.000043798 -0.000035189 -0.000031033 16 1 0.000095354 0.000165996 -0.000053567 17 6 0.000300922 0.000494156 0.000372865 18 1 0.000095691 0.000165988 0.000053842 19 1 -0.000043607 -0.000034878 0.000030844 ------------------------------------------------------------------- Cartesian Forces: Max 0.013852517 RMS 0.003514346 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 = 0.000001548 at pt 25 Maximum DWI gradient std dev = 0.010764398 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 0.54868 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.071445 -0.676774 -0.000635 2 8 0 -2.472381 -0.357666 -0.000113 3 8 0 -0.614643 -2.036261 -0.001872 4 6 0 0.034953 0.669716 -1.304419 5 6 0 1.309399 0.145237 -0.744979 6 6 0 1.309140 0.143946 0.745503 7 6 0 0.034752 0.667978 1.305409 8 6 0 -0.527410 1.828741 0.692692 9 6 0 -0.527338 1.829666 -0.690262 10 1 0 -0.137008 0.500807 -2.368330 11 1 0 -0.137464 0.497668 2.369054 12 1 0 -1.060958 2.569666 1.279196 13 1 0 -1.060829 2.571352 -1.275849 14 6 0 2.306730 -0.314439 -1.507277 15 1 0 2.283405 -0.310266 -2.587150 16 1 0 3.221655 -0.726077 -1.104313 17 6 0 2.305928 -0.317667 1.507350 18 1 0 3.220754 -0.729138 1.103992 19 1 0 2.282212 -0.315392 2.587220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436820 0.000000 3 O 1.434181 2.503773 0.000000 4 C 2.176466 3.007233 3.072607 0.000000 5 C 2.626436 3.887107 3.002179 1.487369 0.000000 6 C 2.626307 3.886832 3.002135 2.470257 1.490482 7 C 2.176645 3.007000 3.073045 2.609829 2.470238 8 C 2.655989 3.007202 3.927883 2.376561 2.876620 9 C 2.655913 3.007311 3.927708 1.427881 2.492769 10 H 2.804612 3.435025 3.502139 1.090875 2.203133 11 H 2.804828 3.434587 3.502826 3.681540 3.451785 12 H 3.489620 3.492567 4.801552 3.389085 3.948890 13 H 3.489499 3.492725 4.801270 2.194942 3.433050 14 C 3.716628 5.011319 3.710167 2.484086 1.336814 15 H 4.251988 5.414103 4.249871 2.767906 2.133018 16 H 4.432972 5.811801 4.201088 3.484731 2.131908 17 C 3.716131 5.010618 3.709589 3.746773 2.506060 18 H 4.432371 5.811095 4.200211 4.231615 2.799375 19 H 4.251424 5.413154 4.249300 4.600594 3.501727 6 7 8 9 10 6 C 0.000000 7 C 1.487337 0.000000 8 C 2.492838 1.427872 0.000000 9 C 2.876757 2.376588 1.382954 0.000000 10 H 3.451761 3.681550 3.359416 2.175807 0.000000 11 H 2.203112 1.090873 2.175777 3.359410 4.737386 12 H 3.433120 2.194923 1.085188 2.170511 4.293985 13 H 3.949040 3.389104 2.170520 1.085183 2.516767 14 C 2.506057 3.746763 4.179166 3.646456 2.716228 15 H 3.501725 4.600589 4.820103 4.009709 2.562054 16 H 2.799370 4.231608 4.879734 4.556118 3.792572 17 C 1.336819 2.484053 3.646716 4.179466 4.653895 18 H 2.131913 3.484697 4.556385 4.880063 4.984411 19 H 2.133022 2.767875 4.010052 4.820450 5.574611 11 12 13 14 15 11 H 0.000000 12 H 2.516706 0.000000 13 H 4.293959 2.555045 0.000000 14 C 4.653982 5.236776 4.440923 0.000000 15 H 5.574705 5.867487 4.605120 1.080133 0.000000 16 H 4.984528 5.906252 5.407599 1.081163 1.803335 17 C 2.716151 4.441247 5.237145 3.014629 4.094569 18 H 3.792501 5.407944 5.906676 2.797524 3.831267 19 H 2.561932 4.605570 5.867923 4.094571 5.174373 16 17 18 19 16 H 0.000000 17 C 2.797524 0.000000 18 H 2.208307 1.081162 0.000000 19 H 3.831270 1.080133 1.803334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4770639 1.0084837 0.9328072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9870745139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000204 0.000035 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136567882947E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=2.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.42D-04 Max=5.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.45D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.49D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.25D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-09 Max=8.82D-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 16 0.015021840 0.020187999 0.000024156 2 8 0.003697980 -0.000625182 -0.000009571 3 8 -0.000682106 0.005151053 0.000006335 4 6 -0.010155158 -0.015293613 0.007538502 5 6 0.001077840 0.000215467 -0.000227497 6 6 0.001081442 0.000216823 0.000226567 7 6 -0.010154953 -0.015286180 -0.007562175 8 6 -0.001131186 0.001963460 -0.002941583 9 6 -0.001129663 0.001961278 0.002945665 10 1 -0.000672124 -0.000715437 0.000508279 11 1 -0.000672449 -0.000715587 -0.000509601 12 1 0.001343556 0.000498030 0.000323984 13 1 0.001344234 0.000498973 -0.000322932 14 6 0.000437181 0.000771823 -0.000568845 15 1 -0.000070473 -0.000063847 -0.000046869 16 1 0.000146434 0.000262673 -0.000079921 17 6 0.000440954 0.000773167 0.000568566 18 1 0.000146892 0.000262666 0.000080345 19 1 -0.000070241 -0.000063567 0.000046596 ------------------------------------------------------------------- Cartesian Forces: Max 0.020187999 RMS 0.005132329 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 = 0.000004163 at pt 18 Maximum DWI gradient std dev = 0.007811747 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 0.82300 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.064598 -0.667534 -0.000625 2 8 0 -2.468946 -0.358157 -0.000121 3 8 0 -0.615170 -2.031442 -0.001866 4 6 0 0.022510 0.650974 -1.295212 5 6 0 1.310675 0.145469 -0.745237 6 6 0 1.310420 0.144179 0.745760 7 6 0 0.022309 0.649246 1.296174 8 6 0 -0.528692 1.831016 0.688963 9 6 0 -0.528619 1.831938 -0.686530 10 1 0 -0.146856 0.490121 -2.361013 11 1 0 -0.147318 0.486980 2.361717 12 1 0 -1.041822 2.577822 1.284700 13 1 0 -1.041685 2.579521 -1.281337 14 6 0 2.307244 -0.313444 -1.507989 15 1 0 2.282308 -0.311264 -2.587829 16 1 0 3.223823 -0.722045 -1.105496 17 6 0 2.306447 -0.316671 1.508062 18 1 0 3.222928 -0.725105 1.105181 19 1 0 2.281119 -0.316387 2.587895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438022 0.000000 3 O 1.436047 2.497273 0.000000 4 C 2.143881 2.983783 3.045445 0.000000 5 C 2.618653 3.885147 3.000070 1.489086 0.000000 6 C 2.618527 3.884880 3.000028 2.465994 1.490998 7 C 2.144053 2.983554 3.045878 2.591387 2.465975 8 C 2.646786 3.005312 3.924704 2.373452 2.877719 9 C 2.646715 3.005419 3.924533 1.438371 2.496122 10 H 2.784573 3.418404 3.484705 1.091095 2.203160 11 H 2.784774 3.417966 3.485378 3.664542 3.448990 12 H 3.490689 3.508193 4.804435 3.391385 3.946039 13 H 3.490576 3.508354 4.804159 2.202725 3.427187 14 C 3.710370 5.008758 3.709505 2.489053 1.336242 15 H 4.245272 5.410439 4.247540 2.775509 2.132563 16 H 4.428800 5.810498 4.203616 3.488492 2.131315 17 C 3.709877 5.008065 3.708930 3.743134 2.506490 18 H 4.428206 5.809800 4.202745 4.230622 2.799761 19 H 4.244709 5.409499 4.246970 4.595174 3.502119 6 7 8 9 10 6 C 0.000000 7 C 1.489052 0.000000 8 C 2.496193 1.438363 0.000000 9 C 2.877855 2.373477 1.375494 0.000000 10 H 3.448966 3.664553 3.353528 2.179474 0.000000 11 H 2.203140 1.091094 2.179445 3.353522 4.722731 12 H 3.427261 2.202706 1.084400 2.169209 4.295425 13 H 3.946190 3.391402 2.169218 1.084396 2.516349 14 C 2.506484 3.743130 4.179454 3.649599 2.719554 15 H 3.502115 4.595177 4.819591 4.013672 2.567977 16 H 2.799750 4.230620 4.880529 4.558418 3.795674 17 C 1.336247 2.489011 3.649862 4.179755 4.651811 18 H 2.131320 3.488450 4.558689 4.880861 4.984649 19 H 2.132565 2.775466 4.014014 4.819936 5.571104 11 12 13 14 15 11 H 0.000000 12 H 2.516291 0.000000 13 H 4.295400 2.566038 0.000000 14 C 4.651900 5.232090 4.431246 0.000000 15 H 5.571201 5.864567 4.594833 1.080130 0.000000 16 H 4.984766 5.898973 5.396834 1.081236 1.803469 17 C 2.719475 4.431578 5.232462 3.016053 4.095965 18 H 3.795602 5.397189 5.899403 2.799393 3.833322 19 H 2.567851 4.595290 5.865003 4.095968 5.175726 16 17 18 19 16 H 0.000000 17 C 2.799391 0.000000 18 H 2.210679 1.081235 0.000000 19 H 3.833325 1.080130 1.803468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4842129 1.0112666 0.9357298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2890078960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000217 0.000026 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105916595042E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=5.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.36D-03 Max=2.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.24D-04 Max=4.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.36D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=4.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.33D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.84D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.86D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.46D-09 Max=7.04D-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 16 0.018497806 0.025077193 0.000028180 2 8 0.004825378 -0.000556270 -0.000010125 3 8 -0.000591506 0.006788702 0.000008548 4 6 -0.012845591 -0.018974290 0.009527928 5 6 0.001212667 0.000183676 -0.000264753 6 6 0.001216652 0.000184590 0.000263926 7 6 -0.012845908 -0.018965052 -0.009557623 8 6 -0.001204271 0.002096809 -0.003107602 9 6 -0.001202976 0.002094496 0.003111682 10 1 -0.000865394 -0.000946343 0.000647988 11 1 -0.000865804 -0.000946364 -0.000649717 12 1 0.001728685 0.000615772 0.000435528 13 1 0.001729324 0.000616870 -0.000434272 14 6 0.000509816 0.001089676 -0.000753649 15 1 -0.000102231 -0.000097137 -0.000061248 16 1 0.000195171 0.000372007 -0.000105859 17 6 0.000514393 0.001090585 0.000753718 18 1 0.000195762 0.000371988 0.000106464 19 1 -0.000101974 -0.000096907 0.000060884 ------------------------------------------------------------------- Cartesian Forces: Max 0.025077193 RMS 0.006383650 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 = 0.000005229 at pt 28 Maximum DWI gradient std dev = 0.005930466 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 1.09732 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.057843 -0.658332 -0.000614 2 8 0 -2.465334 -0.358474 -0.000128 3 8 0 -0.615497 -2.026323 -0.001859 4 6 0 0.009890 0.632374 -1.285891 5 6 0 1.311790 0.145586 -0.745488 6 6 0 1.311539 0.144296 0.746011 7 6 0 0.009689 0.630654 1.286823 8 6 0 -0.529745 1.832902 0.685889 9 6 0 -0.529670 1.833822 -0.683451 10 1 0 -0.157125 0.478702 -2.353447 11 1 0 -0.157592 0.475561 2.354130 12 1 0 -1.021857 2.585599 1.290389 13 1 0 -1.021713 2.587313 -1.287011 14 6 0 2.307706 -0.312295 -1.508750 15 1 0 2.281011 -0.312481 -2.588556 16 1 0 3.226170 -0.717388 -1.106769 17 6 0 2.306913 -0.315521 1.508823 18 1 0 3.225283 -0.720449 1.106462 19 1 0 2.279824 -0.317601 2.588617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439077 0.000000 3 O 1.437732 2.490707 0.000000 4 C 2.111377 2.960017 3.018032 0.000000 5 C 2.610801 3.882821 2.997434 1.491288 0.000000 6 C 2.610677 3.882560 2.997394 2.461938 1.491500 7 C 2.111541 2.959789 3.018458 2.572715 2.461920 8 C 2.637503 3.003207 3.920966 2.370736 2.878737 9 C 2.637435 3.003312 3.920798 1.448288 2.498993 10 H 2.764048 3.401000 3.466298 1.091414 2.203227 11 H 2.764233 3.400561 3.466957 3.647245 3.446099 12 H 3.491572 3.523723 4.806752 3.393643 3.942635 13 H 3.491465 3.523885 4.806481 2.210428 3.420601 14 C 3.704205 5.005994 3.708602 2.494398 1.335691 15 H 4.238514 5.406464 4.244763 2.783464 2.132161 16 H 4.424911 5.809190 4.206251 3.492620 2.130751 17 C 3.703716 5.005309 3.708030 3.739686 2.506953 18 H 4.424324 5.808501 4.205386 4.229921 2.800213 19 H 4.237952 5.405533 4.244194 4.589866 3.502555 6 7 8 9 10 6 C 0.000000 7 C 1.491253 0.000000 8 C 2.499066 1.448279 0.000000 9 C 2.878874 2.370760 1.369340 0.000000 10 H 3.446076 3.647257 3.348173 2.182665 0.000000 11 H 2.203209 1.091412 2.182636 3.348166 4.707578 12 H 3.420679 2.210410 1.083581 2.168746 4.297012 13 H 3.942788 3.393659 2.168756 1.083576 2.516155 14 C 2.506945 3.739688 4.179645 3.652073 2.722973 15 H 3.502550 4.589877 4.819232 4.016960 2.574054 16 H 2.800197 4.229924 4.881035 4.560067 3.798885 17 C 1.335696 2.494348 3.652338 4.179946 4.649667 18 H 2.130756 3.492571 4.560342 4.881369 4.984939 19 H 2.132163 2.783410 4.017302 4.819576 5.567478 11 12 13 14 15 11 H 0.000000 12 H 2.516100 0.000000 13 H 4.296988 2.577400 0.000000 14 C 4.649758 5.226754 4.420624 0.000000 15 H 5.567579 5.861230 4.583755 1.080136 0.000000 16 H 4.985057 5.890825 5.384983 1.081326 1.803598 17 C 2.722892 4.420964 5.227130 3.017575 4.097462 18 H 3.798810 5.385349 5.891262 2.801405 3.835524 19 H 2.573924 4.584220 5.861669 4.097465 5.177175 16 17 18 19 16 H 0.000000 17 C 2.801402 0.000000 18 H 2.213234 1.081325 0.000000 19 H 3.835529 1.080136 1.803597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4915258 1.0140499 0.9387734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6018632584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000226 0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.696215275491E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=5.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.96D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.99D-04 Max=3.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.24D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.32D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=3.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.61D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.45D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.78D-09 Max=4.96D-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 16 0.020677249 0.028307370 0.000031070 2 8 0.005738338 -0.000338315 -0.000010419 3 8 -0.000343560 0.008177408 0.000010518 4 6 -0.014730039 -0.021334109 0.010889472 5 6 0.001148903 0.000049521 -0.000287895 6 6 0.001153153 0.000050127 0.000286946 7 6 -0.014731204 -0.021324333 -0.010923506 8 6 -0.001068870 0.001898204 -0.002891422 9 6 -0.001067654 0.001896305 0.002895117 10 1 -0.001030599 -0.001156255 0.000755551 11 1 -0.001031081 -0.001156186 -0.000757652 12 1 0.002029143 0.000665550 0.000517058 13 1 0.002029735 0.000666756 -0.000515682 14 6 0.000508296 0.001438840 -0.000925665 15 1 -0.000137690 -0.000131866 -0.000074088 16 1 0.000239458 0.000491646 -0.000130569 17 6 0.000513650 0.001439401 0.000926159 18 1 0.000240187 0.000491625 0.000131373 19 1 -0.000137415 -0.000131688 0.000073634 ------------------------------------------------------------------- Cartesian Forces: Max 0.028307370 RMS 0.007209139 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 = 0.000005303 at pt 19 Maximum DWI gradient std dev = 0.004560469 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 1.37164 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.051187 -0.649167 -0.000604 2 8 0 -2.461539 -0.358587 -0.000135 3 8 0 -0.615600 -2.020870 -0.001852 4 6 0 -0.002874 0.613955 -1.276504 5 6 0 1.312681 0.145541 -0.745736 6 6 0 1.312434 0.144252 0.746258 7 6 0 -0.003077 0.612243 1.277406 8 6 0 -0.530513 1.834332 0.683410 9 6 0 -0.530438 1.835250 -0.680969 10 1 0 -0.167988 0.466348 -2.345621 11 1 0 -0.168460 0.463208 2.346281 12 1 0 -1.001053 2.592875 1.296230 13 1 0 -1.000904 2.594602 -1.292838 14 6 0 2.308095 -0.310943 -1.509581 15 1 0 2.279461 -0.313927 -2.589345 16 1 0 3.228733 -0.711918 -1.108167 17 6 0 2.307308 -0.314169 1.509655 18 1 0 3.227854 -0.714979 1.107869 19 1 0 2.278277 -0.319046 2.589402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439975 0.000000 3 O 1.439204 2.484085 0.000000 4 C 2.079028 2.935982 2.990397 0.000000 5 C 2.602817 3.880053 2.994156 1.493925 0.000000 6 C 2.602695 3.879797 2.994117 2.458093 1.491994 7 C 2.079183 2.935755 2.990814 2.553911 2.458075 8 C 2.628069 3.000831 3.916556 2.368329 2.879555 9 C 2.628004 3.000935 3.916391 1.457583 2.501280 10 H 2.742903 3.382632 3.446717 1.091815 2.203391 11 H 2.743075 3.382193 3.447363 3.629699 3.443147 12 H 3.492153 3.539027 4.808351 3.395799 3.938583 13 H 3.492053 3.539189 4.808085 2.217948 3.413194 14 C 3.698133 5.003010 3.707437 2.500068 1.335173 15 H 4.231688 5.402138 4.241480 2.791697 2.131823 16 H 4.421352 5.807907 4.209060 3.497079 2.130222 17 C 3.697647 5.002333 3.706868 3.736447 2.507469 18 H 4.420773 5.807226 4.208202 4.229527 2.800755 19 H 4.231128 5.401215 4.240911 4.584688 3.503050 6 7 8 9 10 6 C 0.000000 7 C 1.493889 0.000000 8 C 2.501355 1.457574 0.000000 9 C 2.879693 2.368352 1.364379 0.000000 10 H 3.443125 3.629711 3.343326 2.185481 0.000000 11 H 2.203374 1.091813 2.185453 3.343317 4.691903 12 H 3.413276 2.217931 1.082749 2.169053 4.298743 13 H 3.938738 3.395815 2.169062 1.082745 2.516260 14 C 2.507459 3.736454 4.179607 3.653767 2.726560 15 H 3.503044 4.584707 4.818910 4.019502 2.580356 16 H 2.800735 4.229534 4.881093 4.560913 3.802278 17 C 1.335177 2.500011 3.654034 4.179909 4.647520 18 H 2.130228 3.497023 4.561192 4.881431 4.985365 19 H 2.131825 2.791632 4.019844 4.819253 5.563767 11 12 13 14 15 11 H 0.000000 12 H 2.516207 0.000000 13 H 4.298719 2.589069 0.000000 14 C 4.647613 5.220651 4.408927 0.000000 15 H 5.563871 5.857386 4.571790 1.080148 0.000000 16 H 4.985484 5.881656 5.371871 1.081429 1.803719 17 C 2.726478 4.409275 5.221032 3.019238 4.099095 18 H 3.802201 5.372247 5.882100 2.803613 3.837927 19 H 2.580223 4.572263 5.857828 4.099100 5.178750 16 17 18 19 16 H 0.000000 17 C 2.803609 0.000000 18 H 2.216038 1.081428 0.000000 19 H 3.837933 1.080148 1.803718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990428 1.0168440 0.9419726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9285463897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000230 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298904602374E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.35D-03 Max=4.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.11D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=3.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.08D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.41D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 19 RMS=3.04D-08 Max=3.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=3.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.021590862 0.029899721 0.000032753 2 8 0.006379696 0.000003653 -0.000010475 3 8 0.000033601 0.009245433 0.000012176 4 6 -0.015767096 -0.022417695 0.011579597 5 6 0.000905156 -0.000173931 -0.000301084 6 6 0.000909471 -0.000173606 0.000299815 7 6 -0.015769309 -0.022408513 -0.011616230 8 6 -0.000757656 0.001433177 -0.002458002 9 6 -0.000756409 0.001432084 0.002461012 10 1 -0.001162037 -0.001332733 0.000824795 11 1 -0.001162589 -0.001332621 -0.000827213 12 1 0.002235842 0.000652646 0.000565041 13 1 0.002236372 0.000653924 -0.000563629 14 6 0.000436274 0.001806552 -0.001082371 15 1 -0.000174689 -0.000163503 -0.000085185 16 1 0.000276842 0.000615960 -0.000153654 17 6 0.000442357 0.001806872 0.001083341 18 1 0.000277713 0.000615960 0.000154664 19 1 -0.000174399 -0.000163380 0.000084650 ------------------------------------------------------------------- Cartesian Forces: Max 0.029899721 RMS 0.007615802 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 = 0.000005008 at pt 29 Maximum DWI gradient std dev = 0.003827867 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 1.64596 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.044650 -0.640050 -0.000594 2 8 0 -2.457569 -0.358459 -0.000141 3 8 0 -0.615439 -2.015054 -0.001844 4 6 0 -0.015736 0.595735 -1.267125 5 6 0 1.313288 0.145288 -0.745985 6 6 0 1.313044 0.143998 0.746505 7 6 0 -0.015941 0.594029 1.267997 8 6 0 -0.530946 1.835251 0.681441 9 6 0 -0.530870 1.836168 -0.678998 10 1 0 -0.179571 0.452920 -2.337563 11 1 0 -0.180048 0.449782 2.338198 12 1 0 -0.979369 2.599541 1.302189 13 1 0 -0.979215 2.601281 -1.298782 14 6 0 2.308388 -0.309335 -1.510505 15 1 0 2.277606 -0.315598 -2.590214 16 1 0 3.231544 -0.705439 -1.109728 17 6 0 2.307606 -0.312561 1.510579 18 1 0 3.230673 -0.708500 1.109441 19 1 0 2.276425 -0.320716 2.590265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440706 0.000000 3 O 1.440437 2.477449 0.000000 4 C 2.046932 2.911749 2.962566 0.000000 5 C 2.594655 3.876777 2.990118 1.496928 0.000000 6 C 2.594535 3.876527 2.990080 2.454472 1.492491 7 C 2.047076 2.911521 2.962974 2.535123 2.454454 8 C 2.618431 2.998131 3.911377 2.366168 2.880055 9 C 2.618370 2.998234 3.911215 1.466264 2.502895 10 H 2.721097 3.363205 3.425851 1.092279 2.203721 11 H 2.721254 3.362764 3.426482 3.612016 3.440197 12 H 3.492343 3.553998 4.809099 3.397823 3.933783 13 H 3.492249 3.554161 4.808839 2.225199 3.404858 14 C 3.692163 4.999795 3.705981 2.505980 1.334690 15 H 4.224782 5.397425 4.237631 2.800091 2.131550 16 H 4.418177 5.806684 4.212098 3.501807 2.129730 17 C 3.691682 4.999126 3.705414 3.733438 2.508062 18 H 4.417607 5.806013 4.211249 4.229452 2.801414 19 H 4.224224 5.396510 4.237061 4.579666 3.503620 6 7 8 9 10 6 C 0.000000 7 C 1.496891 0.000000 8 C 2.502972 1.466257 0.000000 9 C 2.880194 2.366190 1.360440 0.000000 10 H 3.440176 3.612028 3.338964 2.188063 0.000000 11 H 2.203705 1.092277 2.188036 3.338955 4.675762 12 H 3.404942 2.225183 1.081920 2.170021 4.300633 13 H 3.933941 3.397839 2.170030 1.081916 2.516733 14 C 2.508050 3.733449 4.179197 3.654582 2.730384 15 H 3.503613 4.579691 4.818489 4.021241 2.586924 16 H 2.801390 4.229462 4.880545 4.560817 3.805926 17 C 1.334694 2.505917 3.654851 4.179501 4.645450 18 H 2.129736 3.501746 4.561099 4.880886 4.986030 19 H 2.131551 2.800017 4.021584 4.818831 5.560028 11 12 13 14 15 11 H 0.000000 12 H 2.516683 0.000000 13 H 4.300610 2.600972 0.000000 14 C 4.645545 5.213650 4.396003 0.000000 15 H 5.560136 5.852924 4.558822 1.080166 0.000000 16 H 4.986150 5.871288 5.357296 1.081543 1.803832 17 C 2.730300 4.396358 5.214036 3.021086 4.100904 18 H 3.805848 5.357680 5.871741 2.806075 3.840592 19 H 2.586787 4.559302 5.853370 4.100910 5.180481 16 17 18 19 16 H 0.000000 17 C 2.806069 0.000000 18 H 2.219171 1.081542 0.000000 19 H 3.840600 1.080166 1.803831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5067927 1.0196550 0.9453587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2712995375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000233 -0.000027 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = -0.111747757603E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.17D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.41D-04 Max=3.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.91D-05 Max=1.16D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.10D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.16D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.25D-07 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=2.64D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.17D-09 Max=2.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.021323754 0.029959193 0.000033159 2 8 0.006710568 0.000442468 -0.000010311 3 8 0.000512954 0.009941352 0.000013487 4 6 -0.015975081 -0.022358295 0.011592566 5 6 0.000520045 -0.000465400 -0.000309119 6 6 0.000524200 -0.000465365 0.000307401 7 6 -0.015978397 -0.022350669 -0.011630118 8 6 -0.000316619 0.000792443 -0.001945321 9 6 -0.000315281 0.000792390 0.001947467 10 1 -0.001252565 -0.001462606 0.000850822 11 1 -0.001253170 -0.001462497 -0.000853488 12 1 0.002347764 0.000588496 0.000579062 13 1 0.002348228 0.000589811 -0.000577680 14 6 0.000303650 0.002178514 -0.001221145 15 1 -0.000210871 -0.000187401 -0.000094257 16 1 0.000304996 0.000738074 -0.000175043 17 6 0.000310388 0.002178705 0.001222612 18 1 0.000305998 0.000738118 0.000176254 19 1 -0.000210561 -0.000187331 0.000093652 ------------------------------------------------------------------- Cartesian Forces: Max 0.029959193 RMS 0.007633979 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= -0.0020706871 Current lowest Hessian eigenvalue = 0.0000726218 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004652 at pt 29 Maximum DWI gradient std dev = 0.003385281 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 1.92028 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.038267 -0.631000 -0.000584 2 8 0 -2.453437 -0.358036 -0.000147 3 8 0 -0.614956 -2.008848 -0.001836 4 6 0 -0.028641 0.577719 -1.257860 5 6 0 1.313545 0.144771 -0.746244 6 6 0 1.313304 0.143482 0.746763 7 6 0 -0.028849 0.576019 1.258701 8 6 0 -0.530981 1.835606 0.679897 9 6 0 -0.530904 1.836523 -0.677453 10 1 0 -0.191975 0.438315 -2.329338 11 1 0 -0.192458 0.435177 2.329947 12 1 0 -0.956718 2.605504 1.308227 13 1 0 -0.956559 2.607257 -1.304806 14 6 0 2.308556 -0.307401 -1.511547 15 1 0 2.275383 -0.317471 -2.591181 16 1 0 3.234635 -0.697720 -1.111506 17 6 0 2.307779 -0.310627 1.511623 18 1 0 3.233775 -0.700780 1.111231 19 1 0 2.274205 -0.322589 2.591226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441255 0.000000 3 O 1.441409 2.470869 0.000000 4 C 2.015214 2.887406 2.934568 0.000000 5 C 2.586281 3.872935 2.985186 1.500219 0.000000 6 C 2.586163 3.872691 2.985148 2.451100 1.493007 7 C 2.015346 2.887176 2.934964 2.516562 2.451082 8 C 2.608550 2.995056 3.905334 2.364218 2.880117 9 C 2.608493 2.995157 3.905176 1.474357 2.503746 10 H 2.698655 3.342681 3.403643 1.092784 2.204301 11 H 2.698796 3.342237 3.404258 3.594372 3.437343 12 H 3.492076 3.568554 4.808878 3.399712 3.928122 13 H 3.491988 3.568717 4.808622 2.232098 3.395468 14 C 3.686319 4.996346 3.704196 2.512028 1.334240 15 H 4.217792 5.392295 4.233146 2.808494 2.131336 16 H 4.415460 5.805572 4.215421 3.506727 2.129271 17 C 3.685843 4.995686 3.703632 3.730691 2.508755 18 H 4.414900 5.804913 4.214580 4.229718 2.802223 19 H 4.217235 5.391389 4.232575 4.574835 3.504283 6 7 8 9 10 6 C 0.000000 7 C 1.500182 0.000000 8 C 2.503825 1.474350 0.000000 9 C 2.880257 2.364238 1.357350 0.000000 10 H 3.437323 3.594384 3.335092 2.190567 0.000000 11 H 2.204286 1.092782 2.190540 3.335082 4.659286 12 H 3.395555 2.232085 1.081108 2.171537 4.302722 13 H 3.928283 3.399727 2.171545 1.081104 2.517651 14 C 2.508742 3.730707 4.178262 3.654402 2.734507 15 H 3.504275 4.574867 4.817818 4.022100 2.593767 16 H 2.802195 4.229731 4.879214 4.559613 3.809900 17 C 1.334244 2.511960 3.654674 4.178568 4.643562 18 H 2.129277 3.506662 4.559900 4.879560 4.987065 19 H 2.131337 2.808412 4.022443 4.818159 5.556345 11 12 13 14 15 11 H 0.000000 12 H 2.517603 0.000000 13 H 4.302699 2.613033 0.000000 14 C 4.643659 5.205589 4.381661 0.000000 15 H 5.556458 5.847704 4.544694 1.080191 0.000000 16 H 4.987186 5.859508 5.341006 1.081667 1.803937 17 C 2.734422 4.382024 5.205980 3.023172 4.102938 18 H 3.809821 5.341400 5.859970 2.808869 3.843605 19 H 2.593627 4.545182 5.848154 4.102945 5.182410 16 17 18 19 16 H 0.000000 17 C 2.808863 0.000000 18 H 2.222740 1.081666 0.000000 19 H 3.843615 1.080191 1.803936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5147945 1.0224833 0.9489640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6318429504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000234 -0.000046 0.000000 Rot= 1.000000 0.000000 0.000000 0.000058 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516450438101E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.01D-03 Max=3.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.80D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.35D-07 Max=3.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=8.73D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=2.28D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.63D-09 Max=2.37D-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 16 0.019969137 0.028605844 0.000032295 2 8 0.006702055 0.000950575 -0.000009974 3 8 0.001067977 0.010224235 0.000014402 4 6 -0.015401882 -0.021299535 0.010944390 5 6 0.000040529 -0.000802172 -0.000314785 6 6 0.000044306 -0.000802473 0.000312504 7 6 -0.015406200 -0.021294220 -0.010981246 8 6 0.000212416 0.000062955 -0.001439274 9 6 0.000213908 0.000064035 0.001440487 10 1 -0.001294271 -0.001533322 0.000830348 11 1 -0.001294918 -0.001533274 -0.000833161 12 1 0.002366300 0.000486482 0.000559820 13 1 0.002366695 0.000487811 -0.000558519 14 6 0.000124537 0.002539967 -0.001339377 15 1 -0.000243716 -0.000199040 -0.000101059 16 1 0.000321779 0.000850449 -0.000194855 17 6 0.000131829 0.002540141 0.001341351 18 1 0.000322900 0.000850562 0.000196242 19 1 -0.000243380 -0.000199020 0.000100412 ------------------------------------------------------------------- Cartesian Forces: Max 0.028605844 RMS 0.007298834 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 = 0.000004330 at pt 29 Maximum DWI gradient std dev = 0.003182589 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 2.19459 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.032098 -0.622049 -0.000574 2 8 0 -2.449173 -0.357241 -0.000153 3 8 0 -0.614064 -2.002219 -0.001826 4 6 0 -0.041529 0.559908 -1.248855 5 6 0 1.313375 0.143920 -0.746523 6 6 0 1.313138 0.142630 0.747040 7 6 0 -0.041741 0.558211 1.249665 8 6 0 -0.530529 1.835327 0.678703 9 6 0 -0.530451 1.836246 -0.676258 10 1 0 -0.205280 0.422446 -2.321055 11 1 0 -0.205770 0.419308 2.321635 12 1 0 -0.932961 2.610677 1.314296 13 1 0 -0.932798 2.612445 -1.310862 14 6 0 2.308564 -0.305044 -1.512747 15 1 0 2.272710 -0.319495 -2.592277 16 1 0 3.238049 -0.688460 -1.113581 17 6 0 2.307794 -0.308269 1.512825 18 1 0 3.237201 -0.691519 1.113321 19 1 0 2.271536 -0.324612 2.592315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441605 0.000000 3 O 1.442090 2.464464 0.000000 4 C 1.984050 2.863070 2.906437 0.000000 5 C 2.577672 3.868462 2.979179 1.503712 0.000000 6 C 2.577556 3.868224 2.979142 2.448028 1.493564 7 C 1.984167 2.862836 2.906818 2.498521 2.448009 8 C 2.598401 2.991554 3.898315 2.362476 2.879602 9 C 2.598348 2.991655 3.898162 1.481874 2.503717 10 H 2.675674 3.321078 3.380079 1.093308 2.205230 11 H 2.675798 3.320631 3.380676 3.577030 3.434710 12 H 3.491308 3.582627 4.807566 3.401478 3.921466 13 H 3.491227 3.582790 4.807317 2.238552 3.384877 14 C 3.680650 4.992668 3.702032 2.518078 1.333817 15 H 4.210727 5.386716 4.227938 2.816706 2.131170 16 H 4.413315 5.804647 4.219092 3.511745 2.128839 17 C 3.680179 4.992018 3.701471 3.728261 2.509581 18 H 4.412766 5.804000 4.218262 4.230368 2.803227 19 H 4.210171 5.385819 4.227366 4.570256 3.505059 6 7 8 9 10 6 C 0.000000 7 C 1.503675 0.000000 8 C 2.503797 1.481869 0.000000 9 C 2.879745 2.362497 1.354961 0.000000 10 H 3.434690 3.577041 3.331751 2.193154 0.000000 11 H 2.205217 1.093306 2.193127 3.331740 4.642691 12 H 3.384966 2.238541 1.080323 2.173492 4.305073 13 H 3.921629 3.401494 2.173500 1.080320 2.519101 14 C 2.509566 3.728279 4.176612 3.653059 2.738981 15 H 3.505050 4.570293 4.816712 4.021947 2.600859 16 H 2.803195 4.230384 4.876880 4.557080 3.814265 17 C 1.333821 2.518007 3.653333 4.176920 4.641995 18 H 2.128846 3.511677 4.557371 4.877231 4.988640 19 H 2.131169 2.816618 4.022290 4.817054 5.552830 11 12 13 14 15 11 H 0.000000 12 H 2.519055 0.000000 13 H 4.305050 2.625159 0.000000 14 C 4.642095 5.196257 4.365653 0.000000 15 H 5.552947 5.841536 4.529192 1.080222 0.000000 16 H 4.988762 5.846043 5.322674 1.081796 1.804039 17 C 2.738895 4.366022 5.196655 3.025573 4.105267 18 H 3.814185 5.323076 5.846515 2.812110 3.847090 19 H 2.600717 4.529686 5.841991 4.105276 5.184595 16 17 18 19 16 H 0.000000 17 C 2.812104 0.000000 18 H 2.226905 1.081795 0.000000 19 H 3.847103 1.080223 1.804038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5230580 1.0253211 0.9528266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0114275730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000236 -0.000061 0.000000 Rot= 1.000000 0.000000 0.000000 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.897755719404E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.87D-03 Max=3.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.64D-07 Max=3.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=9.42D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.94D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.16D-09 Max=2.45D-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 16 0.017621303 0.025960497 0.000030113 2 8 0.006331410 0.001497662 -0.000009507 3 8 0.001668560 0.010057460 0.000014880 4 6 -0.014113220 -0.019375926 0.009673453 5 6 -0.000482371 -0.001160715 -0.000318576 6 6 -0.000479136 -0.001161406 0.000315661 7 6 -0.014118299 -0.019373440 -0.009708043 8 6 0.000794701 -0.000677056 -0.000984104 9 6 0.000796399 -0.000674832 0.000984434 10 1 -0.001278798 -0.001533182 0.000762020 11 1 -0.001279470 -0.001533247 -0.000764852 12 1 0.002292801 0.000360423 0.000508344 13 1 0.002293135 0.000361746 -0.000507159 14 6 -0.000082868 0.002874873 -0.001434284 15 1 -0.000270372 -0.000193735 -0.000105396 16 1 0.000325084 0.000944649 -0.000213249 17 6 -0.000075159 0.002875138 0.001436749 18 1 0.000326300 0.000944852 0.000214773 19 1 -0.000270000 -0.000193762 0.000104743 ------------------------------------------------------------------- Cartesian Forces: Max 0.025960497 RMS 0.006647409 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 = 0.000004038 at pt 29 Maximum DWI gradient std dev = 0.003233314 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 2.46888 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.026248 -0.613259 -0.000564 2 8 0 -2.444833 -0.355954 -0.000160 3 8 0 -0.612629 -1.995134 -0.001815 4 6 0 -0.054321 0.542308 -1.240325 5 6 0 1.312677 0.142625 -0.746836 6 6 0 1.312442 0.141334 0.747350 7 6 0 -0.054538 0.540612 1.241104 8 6 0 -0.529445 1.834314 0.677801 9 6 0 -0.529364 1.835236 -0.675356 10 1 0 -0.219539 0.405252 -2.312886 11 1 0 -0.220037 0.402112 2.313433 12 1 0 -0.907893 2.614974 1.320325 13 1 0 -0.907727 2.616758 -1.316877 14 6 0 2.308367 -0.302114 -1.514163 15 1 0 2.269474 -0.321562 -2.593550 16 1 0 3.241845 -0.677232 -1.116079 17 6 0 2.307604 -0.305339 1.514244 18 1 0 3.241012 -0.680288 1.115837 19 1 0 2.268304 -0.326680 2.593581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441731 0.000000 3 O 1.442449 2.458431 0.000000 4 C 1.953711 2.838914 2.878233 0.000000 5 C 2.568823 3.863287 2.971847 1.507303 0.000000 6 C 2.568707 3.863053 2.971808 2.445337 1.494186 7 C 1.953811 2.838675 2.878597 2.481430 2.445317 8 C 2.587974 2.987577 3.890176 2.360981 2.878336 9 C 2.587927 2.987678 3.890029 1.488798 2.502630 10 H 2.652353 3.298494 3.355208 1.093832 2.206620 11 H 2.652458 3.298044 3.355785 3.560382 3.432462 12 H 3.490021 3.596148 4.805032 3.403154 3.913642 13 H 3.489948 3.596311 4.804791 2.244439 3.372903 14 C 3.675248 4.988789 3.699423 2.523951 1.333410 15 H 4.203623 5.380664 4.221902 2.824449 2.131029 16 H 4.411925 5.804033 4.223200 3.516735 2.128426 17 C 3.674783 4.988150 3.698866 3.726238 2.510585 18 H 4.411388 5.803401 4.222383 4.231484 2.804498 19 H 4.203069 5.379778 4.221327 4.566023 3.505975 6 7 8 9 10 6 C 0.000000 7 C 1.507267 0.000000 8 C 2.502712 1.488795 0.000000 9 C 2.878480 2.361001 1.353157 0.000000 10 H 3.432443 3.560392 3.329034 2.195985 0.000000 11 H 2.206608 1.093830 2.195958 3.329023 4.626321 12 H 3.372993 2.244430 1.079578 2.175780 4.307775 13 H 3.913809 3.403171 2.175788 1.079576 2.521190 14 C 2.510568 3.726259 4.173992 3.650285 2.743836 15 H 3.505966 4.566065 4.814923 4.020540 2.608106 16 H 2.804463 4.231501 4.873243 4.552884 3.819071 17 C 1.333413 2.523878 3.650562 4.174303 4.640939 18 H 2.128432 3.516666 4.553179 4.873599 4.990987 19 H 2.131028 2.824357 4.020884 4.815266 5.549641 11 12 13 14 15 11 H 0.000000 12 H 2.521145 0.000000 13 H 4.307752 2.637202 0.000000 14 C 4.641041 5.185369 4.347642 0.000000 15 H 5.549762 5.834151 4.512009 1.080262 0.000000 16 H 4.991109 5.830524 5.301852 1.081927 1.804142 17 C 2.743750 4.348018 5.185774 3.028409 4.108003 18 H 3.818990 5.302261 5.831006 2.815980 3.851250 19 H 2.607962 4.512509 5.834611 4.108014 5.187134 16 17 18 19 16 H 0.000000 17 C 2.815974 0.000000 18 H 2.231919 1.081926 0.000000 19 H 3.851266 1.080263 1.804141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5315789 1.0281471 0.9569931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4106260590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000241 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124025251909E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.75D-03 Max=3.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.24D-04 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=9.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.43D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.27D-07 Max=3.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=8.09D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 4 RMS=1.65D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=2.42D-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 16 0.014392067 0.022160415 0.000026513 2 8 0.005582540 0.002045524 -0.000008945 3 8 0.002273770 0.009407030 0.000014882 4 6 -0.012195267 -0.016722024 0.007854599 5 6 -0.000992501 -0.001514753 -0.000318851 6 6 -0.000989931 -0.001515863 0.000315291 7 6 -0.012200710 -0.016722577 -0.007885372 8 6 0.001398748 -0.001352643 -0.000598785 9 6 0.001400674 -0.001349351 0.000598408 10 1 -0.001197872 -0.001451533 0.000647581 11 1 -0.001198529 -0.001451751 -0.000650281 12 1 0.002128128 0.000224359 0.000425948 13 1 0.002128419 0.000225643 -0.000424899 14 6 -0.000294940 0.003164258 -0.001502201 15 1 -0.000287243 -0.000166290 -0.000107188 16 1 0.000312584 0.001010448 -0.000230238 17 6 -0.000286972 0.003164705 0.001505116 18 1 0.000313856 0.001010759 0.000231846 19 1 -0.000286822 -0.000166356 0.000106573 ------------------------------------------------------------------- Cartesian Forces: Max 0.022160415 RMS 0.005724304 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 = 0.000003731 at pt 29 Maximum DWI gradient std dev = 0.003583462 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27425 NET REACTION COORDINATE UP TO THIS POINT = 2.74313 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.020903 -0.604752 -0.000553 2 8 0 -2.440528 -0.353986 -0.000167 3 8 0 -0.610440 -1.987566 -0.001803 4 6 0 -0.066893 0.524957 -1.232598 5 6 0 1.311304 0.140715 -0.747199 6 6 0 1.311072 0.139422 0.747708 7 6 0 -0.067116 0.523259 1.233344 8 6 0 -0.527477 1.832414 0.677150 9 6 0 -0.527394 1.833340 -0.674707 10 1 0 -0.234738 0.386732 -2.305110 11 1 0 -0.235244 0.383588 2.305623 12 1 0 -0.881247 2.618300 1.326173 13 1 0 -0.881077 2.620101 -1.322710 14 6 0 2.307904 -0.298369 -1.515895 15 1 0 2.265521 -0.323432 -2.595085 16 1 0 3.246107 -0.663414 -1.119210 17 6 0 2.307150 -0.301594 1.515979 18 1 0 3.245291 -0.666465 1.118990 19 1 0 2.264357 -0.328552 2.595109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441603 0.000000 3 O 1.442448 2.453122 0.000000 4 C 1.924659 2.815239 2.850100 0.000000 5 C 2.559763 3.857334 2.962818 1.510854 0.000000 6 C 2.559648 3.857107 2.962778 2.443161 1.494908 7 C 1.924739 2.814994 2.850443 2.465943 2.443140 8 C 2.577311 2.983097 3.880735 2.359814 2.876062 9 C 2.577271 2.983199 3.880594 1.495049 2.500209 10 H 2.629083 3.275200 3.329214 1.094330 2.208587 11 H 2.629168 3.274746 3.329768 3.545044 3.430819 12 H 3.488233 3.609019 4.801130 3.404786 3.904430 13 H 3.488170 3.609183 4.800899 2.249588 3.359331 14 C 3.670298 4.984790 3.696294 2.529384 1.333004 15 H 4.196584 5.374144 4.214926 2.831305 2.130879 16 H 4.411599 5.803948 4.227875 3.521512 2.128022 17 C 3.669838 4.984164 3.695740 3.724774 2.511836 18 H 4.411076 5.803335 4.227073 4.233204 2.806155 19 H 4.196031 5.373272 4.214348 4.562296 3.507070 6 7 8 9 10 6 C 0.000000 7 C 1.510819 0.000000 8 C 2.500292 1.495049 0.000000 9 C 2.876209 2.359836 1.351857 0.000000 10 H 3.430800 3.545052 3.327096 2.199213 0.000000 11 H 2.208576 1.094329 2.199186 3.327085 4.610734 12 H 3.359422 2.249583 1.078888 2.178277 4.310926 13 H 3.904602 3.404805 2.178285 1.078885 2.524045 14 C 2.511819 3.724797 4.170020 3.645641 2.749046 15 H 3.507061 4.562341 4.812072 4.017449 2.615284 16 H 2.806117 4.233220 4.867854 4.546501 3.824322 17 C 1.333007 2.529309 3.645920 4.170334 4.640658 18 H 2.128029 3.521443 4.546801 4.868216 4.994425 19 H 2.130878 2.831210 4.017795 4.812415 5.547004 11 12 13 14 15 11 H 0.000000 12 H 2.524000 0.000000 13 H 4.310904 2.648883 0.000000 14 C 4.640761 5.172522 4.327169 0.000000 15 H 5.547129 5.825135 4.492706 1.080313 0.000000 16 H 4.994547 5.812451 5.277928 1.082054 1.804257 17 C 2.748960 4.327549 5.172934 3.031875 4.111333 18 H 3.824243 5.278344 5.812945 2.820781 3.856420 19 H 2.615139 4.493212 5.825600 4.111345 5.190196 16 17 18 19 16 H 0.000000 17 C 2.820776 0.000000 18 H 2.238203 1.082053 0.000000 19 H 3.856440 1.080314 1.804256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5403200 1.0309126 0.9615176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8283950177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000250 -0.000059 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153121260273E-01 A.U. after 13 cycles NFock= 12 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=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.64D-03 Max=3.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.87D-04 Max=9.13D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.27D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.19D-05 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.28D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.09D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=7.56D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 2 RMS=1.58D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=2.11D-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 16 0.010450680 0.017402757 0.000021447 2 8 0.004454618 0.002538406 -0.000008345 3 8 0.002818528 0.008247237 0.000014365 4 6 -0.009772427 -0.013500189 0.005630676 5 6 -0.001422597 -0.001831719 -0.000311588 6 6 -0.001420708 -0.001833225 0.000307450 7 6 -0.009777692 -0.013503582 -0.005656161 8 6 0.001987666 -0.001882326 -0.000290834 9 6 0.001989806 -0.001878157 0.000290089 10 1 -0.001045152 -0.001280483 0.000493707 11 1 -0.001045740 -0.001280872 -0.000496096 12 1 0.001873999 0.000093167 0.000315598 13 1 0.001874273 0.000094369 -0.000314685 14 6 -0.000479450 0.003382961 -0.001537200 15 1 -0.000289413 -0.000110787 -0.000106488 16 1 0.000281339 0.001034616 -0.000245403 17 6 -0.000471413 0.003383668 0.001540481 18 1 0.000282606 0.001035040 0.000247025 19 1 -0.000288925 -0.000110881 0.000105962 ------------------------------------------------------------------- Cartesian Forces: Max 0.017402757 RMS 0.004595455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003327 at pt 29 Maximum DWI gradient std dev = 0.004347483 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27415 NET REACTION COORDINATE UP TO THIS POINT = 3.01728 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.016425 -0.596786 -0.000543 2 8 0 -2.436513 -0.351038 -0.000176 3 8 0 -0.607169 -1.979552 -0.001788 4 6 0 -0.079006 0.507987 -1.226190 5 6 0 1.309047 0.137905 -0.747631 6 6 0 1.308817 0.136610 0.748134 7 6 0 -0.079236 0.506283 1.226904 8 6 0 -0.524183 1.829407 0.676729 9 6 0 -0.524098 1.830339 -0.674286 10 1 0 -0.250651 0.367107 -2.298207 11 1 0 -0.251167 0.363955 2.298683 12 1 0 -0.852759 2.620551 1.331558 13 1 0 -0.852584 2.622373 -1.328079 14 6 0 2.307100 -0.293401 -1.518108 15 1 0 2.260660 -0.324540 -2.597037 16 1 0 3.250937 -0.646118 -1.123336 17 6 0 2.306358 -0.296624 1.518197 18 1 0 3.250144 -0.649161 1.123143 19 1 0 2.259506 -0.329662 2.597053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441195 0.000000 3 O 1.442059 2.449196 0.000000 4 C 1.897759 2.792647 2.822405 0.000000 5 C 2.550634 3.850581 2.951574 1.514157 0.000000 6 C 2.550518 3.850359 2.951530 2.441706 1.495765 7 C 1.897817 2.792396 2.822725 2.453094 2.441684 8 C 2.566596 2.978178 3.869812 2.359117 2.872406 9 C 2.566564 2.978281 3.869680 1.500439 2.496023 10 H 2.606676 3.251872 3.302644 1.094774 2.211217 11 H 2.606739 3.251416 3.303170 3.532013 3.430072 12 H 3.486049 3.621068 4.795735 3.406419 3.893580 13 H 3.485998 3.621233 4.795518 2.253759 3.343973 14 C 3.666178 4.980894 3.692601 2.533957 1.332580 15 H 4.189891 5.367292 4.206998 2.836611 2.130663 16 H 4.412877 5.804796 4.233309 3.525771 2.127624 17 C 3.665727 4.980285 3.692051 3.724113 2.513448 18 H 4.412371 5.804204 4.232526 4.235751 2.808402 19 H 4.189342 5.366437 4.206416 4.559328 3.508404 6 7 8 9 10 6 C 0.000000 7 C 1.514124 0.000000 8 C 2.496107 1.500442 0.000000 9 C 2.872555 2.359141 1.351016 0.000000 10 H 3.430053 3.532019 3.326167 2.202938 0.000000 11 H 2.211208 1.094773 2.202913 3.326157 4.596892 12 H 3.344063 2.253756 1.078272 2.180795 4.314596 13 H 3.893756 3.406441 2.180802 1.078270 2.527785 14 C 2.513430 3.724136 4.164107 3.638404 2.754435 15 H 3.508394 4.559375 4.807534 4.011901 2.621900 16 H 2.808361 4.235766 4.860041 4.537111 3.829892 17 C 1.332583 2.533885 3.638687 4.164425 4.641527 18 H 2.127631 3.525704 4.537414 4.860408 4.999400 19 H 2.130662 2.836517 4.012250 4.807880 5.545263 11 12 13 14 15 11 H 0.000000 12 H 2.527739 0.000000 13 H 4.314575 2.659638 0.000000 14 C 4.641631 5.157172 4.303656 0.000000 15 H 5.545392 5.813845 4.470665 1.080376 0.000000 16 H 4.999520 5.791196 5.250128 1.082166 1.804399 17 C 2.754352 4.304040 5.157591 3.036307 4.115583 18 H 3.829814 5.250549 5.791701 2.827031 3.863184 19 H 2.621756 4.471176 5.814316 4.115596 5.194092 16 17 18 19 16 H 0.000000 17 C 2.827026 0.000000 18 H 2.246481 1.082166 0.000000 19 H 3.863208 1.080378 1.804399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5491537 1.0335059 0.9664380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2589107528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000268 -0.000019 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.176215406751E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.42D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.55D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.55D-04 Max=9.00D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.73D-05 Max=5.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=7.41D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.16D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=7.22D-08 Max=4.90D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=9.82D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.90D-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 16 0.006106733 0.012036800 0.000015074 2 8 0.002991779 0.002885018 -0.000007802 3 8 0.003187879 0.006587211 0.000013282 4 6 -0.007049731 -0.009954824 0.003270136 5 6 -0.001683865 -0.002067605 -0.000290289 6 6 -0.001682566 -0.002069378 0.000285742 7 6 -0.007054161 -0.009960323 -0.003289144 8 6 0.002502525 -0.002167077 -0.000066448 9 6 0.002504805 -0.002162400 0.000065872 10 1 -0.000821879 -0.001021114 0.000316962 11 1 -0.000822333 -0.001021663 -0.000318857 12 1 0.001538285 -0.000016397 0.000185940 13 1 0.001538569 -0.000015341 -0.000185153 14 6 -0.000590996 0.003494676 -0.001528356 15 1 -0.000270121 -0.000021566 -0.000103671 16 1 0.000228276 0.000999716 -0.000257106 17 6 -0.000583107 0.003495696 0.001531869 18 1 0.000229459 0.001000239 0.000258640 19 1 -0.000269552 -0.000021669 0.000103307 ------------------------------------------------------------------- Cartesian Forces: Max 0.012036800 RMS 0.003374945 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 = 0.000002740 at pt 33 Maximum DWI gradient std dev = 0.005743354 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 3.29118 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.013508 -0.589923 -0.000535 2 8 0 -2.433360 -0.346705 -0.000187 3 8 0 -0.602416 -1.971383 -0.001770 4 6 0 -0.090146 0.491812 -1.221847 5 6 0 1.305680 0.133750 -0.748137 6 6 0 1.305453 0.132452 0.748631 7 6 0 -0.090384 0.490096 1.222530 8 6 0 -0.518830 1.825078 0.676525 9 6 0 -0.518740 1.826018 -0.674083 10 1 0 -0.266485 0.347243 -2.292959 11 1 0 -0.267009 0.344077 2.293399 12 1 0 -0.822498 2.621658 1.335930 13 1 0 -0.822316 2.623505 -1.332431 14 6 0 2.305912 -0.286550 -1.521078 15 1 0 2.254796 -0.323526 -2.599687 16 1 0 3.256404 -0.624375 -1.129043 17 6 0 2.305185 -0.289771 1.521175 18 1 0 3.255637 -0.627405 1.128881 19 1 0 2.253655 -0.328650 2.599698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440534 0.000000 3 O 1.441329 2.447844 0.000000 4 C 1.874661 2.772403 2.796130 0.000000 5 C 2.541898 3.843265 2.937598 1.516885 0.000000 6 C 2.541781 3.843051 2.937548 2.441233 1.496769 7 C 1.874696 2.772149 2.796421 2.444378 2.441211 8 C 2.556432 2.973215 3.857485 2.359064 2.866896 9 C 2.556410 2.973320 3.857365 1.504607 2.489531 10 H 2.586800 3.230127 3.276954 1.095115 2.214443 11 H 2.586841 3.229674 3.277446 3.522791 3.430529 12 H 3.483802 3.631978 4.788936 3.408050 3.881001 13 H 3.483765 3.632145 4.788738 2.256638 3.326958 14 C 3.663691 4.977693 3.688541 2.537023 1.332124 15 H 4.184300 5.360666 4.198604 2.839361 2.130295 16 H 4.416657 5.807308 4.239772 3.529006 2.127243 17 C 3.663252 4.977107 3.687997 3.724601 2.515583 18 H 4.416173 5.806745 4.239013 4.239439 2.811564 19 H 4.183758 5.359836 4.198018 4.557496 3.510053 6 7 8 9 10 6 C 0.000000 7 C 1.516855 0.000000 8 C 2.489616 1.504614 0.000000 9 C 2.867048 2.359093 1.350609 0.000000 10 H 3.430509 3.522795 3.326486 2.207072 0.000000 11 H 2.214436 1.095115 2.207047 3.326480 4.586359 12 H 3.327047 2.256636 1.077761 2.182994 4.318674 13 H 3.881181 3.408076 2.183001 1.077759 2.532376 14 C 2.515564 3.724621 4.155431 3.627535 2.759478 15 H 3.510044 4.557543 4.800320 4.002623 2.626950 16 H 2.811522 4.239449 4.848947 4.523618 3.835295 17 C 1.332126 2.536954 3.627821 4.155752 4.644017 18 H 2.127250 3.528943 4.523926 4.849319 5.006424 19 H 2.130294 2.839271 4.002975 4.800668 5.544911 11 12 13 14 15 11 H 0.000000 12 H 2.532329 0.000000 13 H 4.318657 2.668361 0.000000 14 C 4.644120 5.138786 4.276660 0.000000 15 H 5.545041 5.799390 4.445171 1.080452 0.000000 16 H 5.006539 5.766303 5.217858 1.082244 1.804584 17 C 2.759397 4.277048 5.139212 3.042255 4.121308 18 H 3.835220 5.218282 5.766817 2.835568 3.872500 19 H 2.626809 4.445688 5.799867 4.121323 5.199388 16 17 18 19 16 H 0.000000 17 C 2.835565 0.000000 18 H 2.257926 1.082243 0.000000 19 H 3.872527 1.080454 1.804585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5577013 1.0356703 0.9716654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6822284572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000301 0.000087 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193183913315E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.47D-03 Max=3.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.30D-04 Max=8.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.03D-05 Max=6.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.07D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.93D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 2 RMS=1.43D-08 Max=9.03D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=1.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001963295 0.006739233 0.000008089 2 8 0.001363807 0.002935447 -0.000007457 3 8 0.003179994 0.004556059 0.000011647 4 6 -0.004388691 -0.006506302 0.001239606 5 6 -0.001662154 -0.002162897 -0.000248824 6 6 -0.001661204 -0.002164646 0.000244209 7 6 -0.004391696 -0.006512577 -0.001251738 8 6 0.002835106 -0.002096186 0.000063058 9 6 0.002837327 -0.002091603 -0.000062725 10 1 -0.000552202 -0.000701151 0.000151037 11 1 -0.000552461 -0.000701803 -0.000152311 12 1 0.001150003 -0.000084752 0.000060362 13 1 0.001150314 -0.000083924 -0.000059668 14 6 -0.000571843 0.003448477 -0.001455143 15 1 -0.000222273 0.000100676 -0.000099912 16 1 0.000153817 0.000887461 -0.000260599 17 6 -0.000564341 0.003449850 0.001458668 18 1 0.000154813 0.000888043 0.000261915 19 1 -0.000221615 0.000100594 0.000099786 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739233 RMS 0.002262505 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 = 0.000001851 at pt 33 Maximum DWI gradient std dev = 0.007956526 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27330 NET REACTION COORDINATE UP TO THIS POINT = 3.56448 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.013181 -0.585142 -0.000530 2 8 0 -2.432106 -0.340830 -0.000203 3 8 0 -0.596226 -1.963977 -0.001747 4 6 0 -0.099384 0.477368 -1.220156 5 6 0 1.301287 0.127794 -0.748667 6 6 0 1.301061 0.126492 0.749148 7 6 0 -0.099628 0.475635 1.220813 8 6 0 -0.510613 1.819617 0.676509 9 6 0 -0.510517 1.820569 -0.674063 10 1 0 -0.280412 0.329258 -2.290184 11 1 0 -0.280942 0.326068 2.290591 12 1 0 -0.791661 2.621772 1.338556 13 1 0 -0.791469 2.623645 -1.335031 14 6 0 2.304532 -0.277087 -1.525113 15 1 0 2.248431 -0.317656 -2.603428 16 1 0 3.262333 -0.598349 -1.136967 17 6 0 2.303826 -0.280303 1.525219 18 1 0 3.261601 -0.601362 1.136843 19 1 0 2.247314 -0.322782 2.603440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439805 0.000000 3 O 1.440500 2.450524 0.000000 4 C 1.857806 2.756688 2.773363 0.000000 5 C 2.534709 3.836408 2.921292 1.518678 0.000000 6 C 2.534592 3.836203 2.921233 2.441827 1.497816 7 C 1.857823 2.756438 2.773620 2.440970 2.441804 8 C 2.548298 2.969445 3.844859 2.359678 2.859436 9 C 2.548286 2.969551 3.844755 1.507129 2.480662 10 H 2.572080 3.212914 3.255090 1.095293 2.217799 11 H 2.572103 3.212476 3.255538 3.518693 3.432178 12 H 3.482315 3.641475 4.781600 3.409505 3.867409 13 H 3.482293 3.641644 4.781427 2.258026 3.309489 14 C 3.664215 4.976460 3.685192 2.537915 1.331653 15 H 4.181476 5.355814 4.191800 2.838615 2.129705 16 H 4.423990 5.812503 4.247604 3.530613 2.126915 17 C 3.663792 4.975905 3.684655 3.726469 2.518370 18 H 4.423533 5.811975 4.246874 4.244446 2.815963 19 H 4.180947 5.355021 4.191210 4.557096 3.512066 6 7 8 9 10 6 C 0.000000 7 C 1.518651 0.000000 8 C 2.480748 1.507138 0.000000 9 C 2.859588 2.359711 1.350573 0.000000 10 H 3.432159 3.518694 3.327977 2.211064 0.000000 11 H 2.217794 1.095294 2.211040 3.327974 4.580776 12 H 3.309578 2.258025 1.077379 2.184400 4.322586 13 H 3.867591 3.409535 2.184407 1.077378 2.537264 14 C 2.518352 3.726485 4.143471 3.612333 2.763137 15 H 3.512057 4.557139 4.789389 3.988264 2.629005 16 H 2.815922 4.244450 4.834292 4.505535 3.839454 17 C 1.331655 2.537853 3.612623 4.143795 4.648349 18 H 2.126922 3.530558 4.505846 4.834667 5.015618 19 H 2.129704 2.838532 3.988621 4.789741 5.546360 11 12 13 14 15 11 H 0.000000 12 H 2.537215 0.000000 13 H 4.322572 2.673588 0.000000 14 C 4.648448 5.117655 4.246834 0.000000 15 H 5.546488 5.781144 4.416002 1.080535 0.000000 16 H 5.015726 5.738664 5.182064 1.082242 1.804797 17 C 2.763061 4.247225 5.118085 3.050334 4.129187 18 H 3.839384 5.182491 5.739182 2.847304 3.885437 19 H 2.628870 4.416525 5.781625 4.129202 5.206870 16 17 18 19 16 H 0.000000 17 C 2.847302 0.000000 18 H 2.273812 1.082242 0.000000 19 H 3.885467 1.080536 1.804797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651014 1.0369126 0.9766858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0484668833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000356 0.000292 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204944241584E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.42D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.11D-04 Max=8.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.09D-05 Max=4.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=7.02D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.02D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.72D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.75D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.81D-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 16 -0.001018073 0.002614401 0.000002186 2 8 -0.000025290 0.002525132 -0.000007443 3 8 0.002551032 0.002551221 0.000009652 4 6 -0.002316421 -0.003777181 0.000097237 5 6 -0.001287908 -0.002059447 -0.000196504 6 6 -0.001286978 -0.002060793 0.000192322 7 6 -0.002317862 -0.003782683 -0.000103629 8 6 0.002833609 -0.001644738 0.000092205 9 6 0.002835444 -0.001640949 -0.000090336 10 1 -0.000303385 -0.000399752 0.000043268 11 1 -0.000303445 -0.000400411 -0.000043960 12 1 0.000782327 -0.000096757 -0.000018915 13 1 0.000782639 -0.000096203 0.000019570 14 6 -0.000394311 0.003201561 -0.001289684 15 1 -0.000148890 0.000230293 -0.000096088 16 1 0.000076202 0.000701055 -0.000245154 17 6 -0.000387457 0.003203347 0.001292899 18 1 0.000076928 0.000701625 0.000246128 19 1 -0.000148162 0.000230278 0.000096243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003782683 RMS 0.001493557 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 = 0.000000759 at pt 33 Maximum DWI gradient std dev = 0.010329454 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27249 NET REACTION COORDINATE UP TO THIS POINT = 3.83696 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.015896 -0.583088 -0.000529 2 8 0 -2.433552 -0.334335 -0.000226 3 8 0 -0.590255 -1.958692 -0.001721 4 6 0 -0.106013 0.465520 -1.220367 5 6 0 1.296770 0.120169 -0.749101 6 6 0 1.296548 0.118864 0.749566 7 6 0 -0.106261 0.463767 1.221005 8 6 0 -0.499651 1.814094 0.676581 9 6 0 -0.499549 1.815058 -0.674125 10 1 0 -0.290655 0.315337 -2.289502 11 1 0 -0.291184 0.312117 2.289886 12 1 0 -0.762249 2.621476 1.339442 13 1 0 -0.762044 2.623377 -1.335883 14 6 0 2.303634 -0.264938 -1.530188 15 1 0 2.243103 -0.304042 -2.608406 16 1 0 3.268313 -0.570815 -1.146996 17 6 0 2.302953 -0.268147 1.530307 18 1 0 3.267618 -0.573804 1.146905 19 1 0 2.242021 -0.309167 2.608432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439314 0.000000 3 O 1.439951 2.456884 0.000000 4 C 1.848099 2.746989 2.756155 0.000000 5 C 2.530485 3.831799 2.905358 1.519591 0.000000 6 C 2.530371 3.831608 2.905288 2.442945 1.498667 7 C 1.848104 2.746753 2.756378 2.441372 2.442923 8 C 2.543908 2.968802 3.834347 2.360511 2.851154 9 C 2.543905 2.968905 3.834260 1.508147 2.470837 10 H 2.563696 3.202321 3.239585 1.095307 2.220551 11 H 2.563709 3.201914 3.239981 3.518479 3.434222 12 H 3.482684 3.650312 4.775588 3.410486 3.854622 13 H 3.482675 3.650476 4.775443 2.258333 3.293794 14 C 3.668836 4.978606 3.685052 2.536918 1.331232 15 H 4.183296 5.354869 4.190537 2.835000 2.128971 16 H 4.434973 5.820847 4.257512 3.530643 2.126678 17 C 3.668434 4.978091 3.684523 3.729288 2.521684 18 H 4.434545 5.820361 4.256812 4.250360 2.821468 19 H 4.182791 5.354130 4.189943 4.557752 3.514378 6 7 8 9 10 6 C 0.000000 7 C 1.519567 0.000000 8 C 2.470924 1.508157 0.000000 9 C 2.851304 2.360547 1.350706 0.000000 10 H 3.434203 3.518479 3.329805 2.214101 0.000000 11 H 2.220546 1.095309 2.214079 3.329806 4.579389 12 H 3.293883 2.258330 1.077130 2.184896 4.325496 13 H 3.854800 3.410519 2.184903 1.077129 2.541386 14 C 2.521667 3.729298 4.129238 3.594032 2.764708 15 H 3.514369 4.557788 4.774970 3.969153 2.627787 16 H 2.821429 4.250357 4.817756 4.484727 3.841463 17 C 1.331234 2.536864 3.594324 4.129562 4.653837 18 H 2.126685 3.530596 4.485040 4.818129 5.026010 19 H 2.128970 2.834927 3.969516 4.775324 5.549253 11 12 13 14 15 11 H 0.000000 12 H 2.541335 0.000000 13 H 4.325487 2.675326 0.000000 14 C 4.653927 5.095665 4.216455 0.000000 15 H 5.549372 5.759888 4.384062 1.080624 0.000000 16 H 5.026106 5.711263 5.146096 1.082128 1.804976 17 C 2.764637 4.216849 5.096093 3.060496 4.139301 18 H 3.841398 5.146525 5.711776 2.862078 3.901893 19 H 2.627660 4.384592 5.760368 4.139315 5.216841 16 17 18 19 16 H 0.000000 17 C 2.862076 0.000000 18 H 2.293904 1.082128 0.000000 19 H 3.901919 1.080625 1.804977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704586 1.0367481 0.9805167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2957187110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000430 0.000558 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213104120340E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.97D-05 Max=4.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=7.26D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.01D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.70D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.67D-08 Max=4.08D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=8.71D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002227229 0.000438442 -0.000000960 2 8 -0.000755579 0.001730153 -0.000007599 3 8 0.001353529 0.001087752 0.000007655 4 6 -0.001121168 -0.002136683 -0.000128521 5 6 -0.000718932 -0.001760639 -0.000164838 6 6 -0.000717858 -0.001761461 0.000161506 7 6 -0.001121546 -0.002140707 0.000125579 8 6 0.002468397 -0.001050531 0.000062297 9 6 0.002469586 -0.001047835 -0.000059029 10 1 -0.000146299 -0.000205073 0.000008210 11 1 -0.000146238 -0.000205665 -0.000008531 12 1 0.000518337 -0.000070958 -0.000034922 13 1 0.000518575 -0.000070621 0.000035558 14 6 -0.000147130 0.002787192 -0.001029565 15 1 -0.000076255 0.000309551 -0.000082964 16 1 0.000033002 0.000498709 -0.000202290 17 6 -0.000141168 0.002789505 0.001032190 18 1 0.000033498 0.000499223 0.000202894 19 1 -0.000075523 0.000309647 0.000083331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789505 RMS 0.001062189 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 = 0.000000098 at pt 22 Maximum DWI gradient std dev = 0.011926967 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27259 NET REACTION COORDINATE UP TO THIS POINT = 4.10956 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.020726 -0.583106 -0.000532 2 8 0 -2.437230 -0.328783 -0.000259 3 8 0 -0.587386 -1.956114 -0.001692 4 6 0 -0.110397 0.455858 -1.220804 5 6 0 1.293243 0.111733 -0.749385 6 6 0 1.293026 0.110427 0.749833 7 6 0 -0.110646 0.454086 1.221431 8 6 0 -0.487129 1.809461 0.676642 9 6 0 -0.487022 1.810437 -0.674164 10 1 0 -0.297543 0.305044 -2.289353 11 1 0 -0.298066 0.301787 2.289723 12 1 0 -0.734655 2.621288 1.339629 13 1 0 -0.734438 2.623214 -1.336027 14 6 0 2.303969 -0.250738 -1.535755 15 1 0 2.240141 -0.282815 -2.614124 16 1 0 3.274412 -0.544254 -1.157967 17 6 0 2.303320 -0.253934 1.535889 18 1 0 3.273758 -0.547215 1.157903 19 1 0 2.239107 -0.287931 2.614177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439154 0.000000 3 O 1.439769 2.463763 0.000000 4 C 1.843152 2.742179 2.744333 0.000000 5 C 2.529434 3.830363 2.893407 1.520153 0.000000 6 C 2.529326 3.830190 2.893326 2.443836 1.499219 7 C 1.843152 2.741971 2.744517 2.442236 2.443814 8 C 2.543161 2.972066 3.827498 2.361031 2.843511 9 C 2.543162 2.972159 3.827428 1.508492 2.461829 10 H 2.559395 3.196866 3.229588 1.095246 2.222492 11 H 2.559402 3.196507 3.229923 3.518914 3.435777 12 H 3.485112 3.660189 4.772152 3.410954 3.843724 13 H 3.485110 3.660337 4.772035 2.258348 3.280728 14 C 3.677088 4.984256 3.690744 2.535278 1.330913 15 H 4.189784 5.358377 4.197576 2.830549 2.128270 16 H 4.448526 5.831773 4.271277 3.530030 2.126567 17 C 3.676714 4.983790 3.690224 3.732183 2.525162 18 H 4.448130 5.831333 4.270608 4.256397 2.827437 19 H 4.189313 5.357711 4.196983 4.558560 3.516808 6 7 8 9 10 6 C 0.000000 7 C 1.520133 0.000000 8 C 2.461915 1.508501 0.000000 9 C 2.843656 2.361066 1.350807 0.000000 10 H 3.435759 3.518913 3.331117 2.216066 0.000000 11 H 2.222488 1.095248 2.216045 3.331120 4.579077 12 H 3.280819 2.258345 1.076979 2.184986 4.327305 13 H 3.843895 3.410986 2.184993 1.076978 2.544331 14 C 2.525146 3.732187 4.114529 3.574970 2.764899 15 H 3.516799 4.558586 4.758651 3.947476 2.625051 16 H 2.827402 4.256388 4.801558 4.463970 3.841901 17 C 1.330915 2.535233 3.575263 4.114848 4.659337 18 H 2.126573 3.529991 4.464281 4.801923 5.036280 19 H 2.128270 2.830489 3.947842 4.759003 5.552550 11 12 13 14 15 11 H 0.000000 12 H 2.544282 0.000000 13 H 4.327298 2.675657 0.000000 14 C 4.659415 5.074407 4.187052 0.000000 15 H 5.552654 5.737193 4.350477 1.080732 0.000000 16 H 5.036363 5.686059 5.112283 1.081960 1.805121 17 C 2.764833 4.187447 5.074826 3.071646 4.150594 18 H 3.841842 5.112711 5.686559 2.878226 3.920008 19 H 2.624935 4.351009 5.737669 4.150605 5.228303 16 17 18 19 16 H 0.000000 17 C 2.878222 0.000000 18 H 2.315872 1.081960 0.000000 19 H 3.920029 1.080733 1.805122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5739706 1.0351621 0.9825890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4130721035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000518 0.000773 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000121 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) = -0.218951913567E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.36D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.87D-04 Max=7.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.90D-05 Max=4.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.46D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.02D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.71D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 28 RMS=6.65D-08 Max=3.98D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.63D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=1.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002183017 -0.000271316 -0.000001763 2 8 -0.000886105 0.000955636 -0.000007417 3 8 0.000097359 0.000248446 0.000005817 4 6 -0.000531785 -0.001290442 -0.000033749 5 6 -0.000234665 -0.001344700 -0.000161826 6 6 -0.000233511 -0.001345214 0.000159495 7 6 -0.000531715 -0.001293311 0.000032511 8 6 0.001927595 -0.000622123 0.000034855 9 6 0.001928172 -0.000620263 -0.000031031 10 1 -0.000070657 -0.000112256 0.000006845 11 1 -0.000070556 -0.000112756 -0.000006985 12 1 0.000354234 -0.000049981 -0.000026322 13 1 0.000354357 -0.000049760 0.000026901 14 6 0.000041657 0.002298385 -0.000713563 15 1 -0.000027927 0.000306574 -0.000047875 16 1 0.000023447 0.000347238 -0.000144523 17 6 0.000046573 0.002301305 0.000715492 18 1 0.000023810 0.000347726 0.000144858 19 1 -0.000027266 0.000306812 0.000048282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301305 RMS 0.000782216 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 = 0.000000082 at pt 73 Maximum DWI gradient std dev = 0.014792875 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27310 NET REACTION COORDINATE UP TO THIS POINT = 4.38265 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.026416 -0.584168 -0.000537 2 8 0 -2.442037 -0.324691 -0.000300 3 8 0 -0.589702 -1.956103 -0.001663 4 6 0 -0.113132 0.447440 -1.220774 5 6 0 1.291166 0.103556 -0.749556 6 6 0 1.290955 0.102251 0.749988 7 6 0 -0.113380 0.445649 1.221395 8 6 0 -0.474257 1.805553 0.676672 9 6 0 -0.474147 1.806542 -0.674165 10 1 0 -0.302140 0.296636 -2.288927 11 1 0 -0.302654 0.293337 2.289287 12 1 0 -0.708702 2.620988 1.339817 13 1 0 -0.708479 2.622939 -1.336163 14 6 0 2.305875 -0.235163 -1.540991 15 1 0 2.239801 -0.257117 -2.619583 16 1 0 3.281174 -0.518414 -1.168322 17 6 0 2.305262 -0.238337 1.541139 18 1 0 3.280562 -0.521335 1.168280 19 1 0 2.238823 -0.262212 2.619668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439205 0.000000 3 O 1.439766 2.468330 0.000000 4 C 1.840457 2.740354 2.736854 0.000000 5 C 2.530846 3.831656 2.887768 1.520644 0.000000 6 C 2.530745 3.831507 2.887676 2.444283 1.499544 7 C 1.840455 2.740183 2.736999 2.442170 2.444264 8 C 2.544456 2.977984 3.824071 2.361183 2.836836 9 C 2.544458 2.978059 3.824017 1.508732 2.454012 10 H 2.556779 3.194216 3.223213 1.095178 2.223863 11 H 2.556784 3.193920 3.223481 3.518551 3.436692 12 H 3.488626 3.671156 4.771110 3.411105 3.834372 13 H 3.488626 3.671277 4.771019 2.258439 3.269553 14 C 3.687677 4.992435 3.703449 2.533788 1.330689 15 H 4.199349 5.365148 4.212617 2.826545 2.127673 16 H 4.463561 5.844394 4.290888 3.529439 2.126580 17 C 3.687336 4.992028 3.702942 3.734580 2.528352 18 H 4.463199 5.844004 4.290253 4.261839 2.833069 19 H 4.198919 5.364568 4.212031 4.558980 3.519022 6 7 8 9 10 6 C 0.000000 7 C 1.520627 0.000000 8 C 2.454096 1.508739 0.000000 9 C 2.836971 2.361213 1.350837 0.000000 10 H 3.436676 3.518550 3.331851 2.217399 0.000000 11 H 2.223859 1.095180 2.217380 3.331853 4.578215 12 H 3.269643 2.258435 1.076875 2.185053 4.328473 13 H 3.834531 3.411134 2.185059 1.076874 2.546479 14 C 2.528338 3.734578 4.100205 3.556468 2.764771 15 H 3.519014 4.558996 4.741941 3.925411 2.622487 16 H 2.833039 4.261826 4.786239 4.444327 3.841900 17 C 1.330691 2.533753 3.556756 4.100514 4.664134 18 H 2.126585 3.529408 4.444631 4.786591 5.045504 19 H 2.127673 2.826499 3.925773 4.742287 5.555458 11 12 13 14 15 11 H 0.000000 12 H 2.546435 0.000000 13 H 4.328467 2.675980 0.000000 14 C 4.664201 5.054139 4.158970 0.000000 15 H 5.555545 5.714368 4.316740 1.080836 0.000000 16 H 5.045575 5.662659 5.080708 1.081814 1.805239 17 C 2.764712 4.159357 5.054543 3.082132 4.161279 18 H 3.841847 5.081126 5.663139 2.893452 3.937118 19 H 2.622383 4.317264 5.714830 4.161288 5.239254 16 17 18 19 16 H 0.000000 17 C 2.893446 0.000000 18 H 2.336605 1.081814 0.000000 19 H 3.937132 1.080837 1.805240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5765879 1.0324428 0.9830417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4326087492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000604 0.000886 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000142 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) = -0.223201321726E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.35D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.85D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.59D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.03D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.72D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 28 RMS=6.63D-08 Max=3.96D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=8.57D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.76D-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 16 -0.001693209 -0.000387966 -0.000001607 2 8 -0.000727493 0.000524243 -0.000006541 3 8 -0.000750578 -0.000177168 0.000004128 4 6 -0.000226320 -0.000840678 0.000029780 5 6 0.000064936 -0.000914134 -0.000161843 6 6 0.000066116 -0.000914539 0.000160505 7 6 -0.000226149 -0.000842858 -0.000030204 8 6 0.001376274 -0.000413223 0.000022322 9 6 0.001376495 -0.000411860 -0.000018701 10 1 -0.000033000 -0.000070088 0.000008183 11 1 -0.000032906 -0.000070502 -0.000008240 12 1 0.000239154 -0.000043184 -0.000018845 13 1 0.000239197 -0.000043014 0.000019325 14 6 0.000143578 0.001800964 -0.000396880 15 1 -0.000001680 0.000247655 -0.000008211 16 1 0.000019532 0.000251699 -0.000089047 17 6 0.000147396 0.001804441 0.000398119 18 1 0.000019793 0.000252208 0.000089236 19 1 -0.000001138 0.000248006 0.000008520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804441 RMS 0.000578198 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 = 0.000000077 at pt 73 Maximum DWI gradient std dev = 0.020199287 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27330 NET REACTION COORDINATE UP TO THIS POINT = 4.65596 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.032165 -0.585759 -0.000543 2 8 0 -2.446973 -0.320968 -0.000347 3 8 0 -0.597578 -1.958384 -0.001636 4 6 0 -0.114533 0.439556 -1.220412 5 6 0 1.290538 0.096503 -0.749644 6 6 0 1.290334 0.095199 0.750062 7 6 0 -0.114780 0.437744 1.221030 8 6 0 -0.462160 1.801633 0.676690 9 6 0 -0.462049 1.802635 -0.674147 10 1 0 -0.304936 0.288856 -2.288272 11 1 0 -0.305439 0.285508 2.288627 12 1 0 -0.685413 2.619864 1.340104 13 1 0 -0.685188 2.621841 -1.336392 14 6 0 2.309412 -0.218845 -1.545115 15 1 0 2.242038 -0.230482 -2.623855 16 1 0 3.288953 -0.492318 -1.176593 17 6 0 2.308840 -0.221983 1.545277 18 1 0 3.288388 -0.495179 1.176569 19 1 0 2.241124 -0.235538 2.623974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439373 0.000000 3 O 1.439780 2.470101 0.000000 4 C 1.838859 2.739933 2.732923 0.000000 5 C 2.534085 3.834674 2.889128 1.521031 0.000000 6 C 2.533992 3.834551 2.889025 2.444382 1.499707 7 C 1.838857 2.739805 2.733027 2.441442 2.444365 8 C 2.546212 2.983840 3.823114 2.361164 2.830875 9 C 2.546213 2.983894 3.823075 1.509025 2.447070 10 H 2.554900 3.192931 3.219383 1.095120 2.224839 11 H 2.554905 3.192708 3.219581 3.517603 3.437144 12 H 3.491932 3.680815 4.771618 3.411142 3.826066 13 H 3.491931 3.680901 4.771552 2.258642 3.259616 14 C 3.699523 5.001994 3.722757 2.532674 1.330534 15 H 4.210510 5.373807 4.233804 2.823478 2.127189 16 H 4.479273 5.857795 4.316827 3.529026 2.126653 17 C 3.699217 5.001651 3.722270 3.736229 2.530817 18 H 4.478948 5.857461 4.316233 4.266043 2.837567 19 H 4.210127 5.373325 4.233232 4.558967 3.520677 6 7 8 9 10 6 C 0.000000 7 C 1.521017 0.000000 8 C 2.447149 1.509030 0.000000 9 C 2.830999 2.361190 1.350838 0.000000 10 H 3.437129 3.517602 3.332299 2.218470 0.000000 11 H 2.224835 1.095121 2.218454 3.332301 4.576900 12 H 3.259702 2.258638 1.076782 2.185169 4.329373 13 H 3.826212 3.411165 2.185174 1.076781 2.548232 14 C 2.530806 3.736224 4.086608 3.539204 2.764934 15 H 3.520671 4.558975 4.726074 3.904742 2.620954 16 H 2.837543 4.266029 4.771553 4.425977 3.842147 17 C 1.330536 2.532649 3.539479 4.086900 4.667856 18 H 2.126657 3.529005 4.426267 4.771883 5.052900 19 H 2.127190 2.823446 3.905090 4.726404 5.557659 11 12 13 14 15 11 H 0.000000 12 H 2.548194 0.000000 13 H 4.329368 2.676497 0.000000 14 C 4.667911 5.035050 4.132879 0.000000 15 H 5.557730 5.692750 4.285085 1.080905 0.000000 16 H 5.052961 5.640481 5.051466 1.081709 1.805313 17 C 2.764881 4.133248 5.035430 3.090394 4.169676 18 H 3.842100 5.051864 5.640930 2.905566 3.950713 19 H 2.620864 4.285588 5.693191 4.169682 5.247832 16 17 18 19 16 H 0.000000 17 C 2.905560 0.000000 18 H 2.353164 1.081710 0.000000 19 H 3.950721 1.080906 1.805314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5792317 1.0289072 0.9822571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3912608327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000664 0.000903 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000162 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) = -0.226267886412E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=1.43D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.74D-04 Max=7.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.79D-05 Max=4.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.03D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.71D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 28 RMS=6.58D-08 Max=3.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=8.53D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.74D-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 16 -0.001170205 -0.000364690 -0.000001310 2 8 -0.000484099 0.000428980 -0.000005051 3 8 -0.001082387 -0.000342926 0.000002611 4 6 -0.000062765 -0.000579822 0.000037929 5 6 0.000210832 -0.000559118 -0.000149453 6 6 0.000212037 -0.000559449 0.000148975 7 6 -0.000062614 -0.000581559 -0.000037994 8 6 0.000876313 -0.000327187 0.000015524 9 6 0.000876426 -0.000326143 -0.000012507 10 1 -0.000012210 -0.000048547 0.000006697 11 1 -0.000012137 -0.000048885 -0.000006721 12 1 0.000147609 -0.000039964 -0.000013173 13 1 0.000147624 -0.000039822 0.000013546 14 6 0.000182292 0.001331961 -0.000140451 15 1 0.000012112 0.000175099 0.000014656 16 1 0.000011746 0.000185135 -0.000044652 17 6 0.000185021 0.001335768 0.000141086 18 1 0.000011888 0.000185672 0.000044769 19 1 0.000012517 0.000175498 -0.000014483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335768 RMS 0.000424211 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 = 0.000000060 at pt 49 Maximum DWI gradient std dev = 0.026545484 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27338 NET REACTION COORDINATE UP TO THIS POINT = 4.92934 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.037531 -0.587736 -0.000550 2 8 0 -2.451237 -0.315767 -0.000395 3 8 0 -0.610109 -1.962566 -0.001614 4 6 0 -0.114785 0.431755 -1.219964 5 6 0 1.291212 0.090931 -0.749666 6 6 0 1.291016 0.089632 0.750072 7 6 0 -0.115031 0.429918 1.220581 8 6 0 -0.452009 1.797018 0.676716 9 6 0 -0.451896 1.798033 -0.674131 10 1 0 -0.306086 0.280985 -2.287604 11 1 0 -0.306579 0.277583 2.287955 12 1 0 -0.666600 2.617194 1.340438 13 1 0 -0.666372 2.619200 -1.336663 14 6 0 2.314519 -0.202401 -1.547699 15 1 0 2.246876 -0.205097 -2.626515 16 1 0 3.297742 -0.465844 -1.181884 17 6 0 2.313990 -0.205488 1.547876 18 1 0 3.297228 -0.468619 1.181877 19 1 0 2.246030 -0.210093 2.626666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439629 0.000000 3 O 1.439738 2.470162 0.000000 4 C 1.837877 2.739552 2.731756 0.000000 5 C 2.538663 3.838325 2.896801 1.521239 0.000000 6 C 2.538581 3.838230 2.896692 2.444252 1.499739 7 C 1.837876 2.739469 2.731820 2.440546 2.444239 8 C 2.547269 2.986512 3.823558 2.361157 2.825618 9 C 2.547269 2.986543 3.823535 1.509402 2.440969 10 H 2.553489 3.192038 3.217406 1.095072 2.225474 11 H 2.553493 3.191892 3.217534 3.516540 3.437283 12 H 3.493912 3.685787 4.772682 3.411203 3.818844 13 H 3.493909 3.685836 4.772641 2.258935 3.250976 14 C 3.711926 5.011929 3.747267 2.532012 1.330435 15 H 4.222491 5.383402 4.259245 2.821596 2.126849 16 H 4.494997 5.871047 4.347932 3.528806 2.126728 17 C 3.711661 5.011656 3.746811 3.737106 2.532319 18 H 4.494714 5.870773 4.347391 4.268647 2.840432 19 H 4.222162 5.383023 4.258702 4.558726 3.521635 6 7 8 9 10 6 C 0.000000 7 C 1.521230 0.000000 8 C 2.441041 1.509406 0.000000 9 C 2.825727 2.361176 1.350848 0.000000 10 H 3.437270 3.516539 3.332693 2.219457 0.000000 11 H 2.225470 1.095073 2.219442 3.332693 4.575560 12 H 3.251055 2.258931 1.076692 2.185317 4.330188 13 H 3.818972 3.411221 2.185322 1.076691 2.549773 14 C 2.532310 3.737100 4.074234 3.523906 2.765627 15 H 3.521629 4.558727 4.712089 3.886863 2.620831 16 H 2.840415 4.268635 4.757685 4.409391 3.842908 17 C 1.330437 2.531996 3.524159 4.074498 4.670370 18 H 2.126731 3.528792 4.409657 4.757983 5.057972 19 H 2.126850 2.821577 3.887186 4.712392 5.559182 11 12 13 14 15 11 H 0.000000 12 H 2.549742 0.000000 13 H 4.330183 2.677102 0.000000 14 C 4.670416 5.017821 4.109950 0.000000 15 H 5.559238 5.673657 4.257627 1.080938 0.000000 16 H 5.058023 5.619896 5.025500 1.081642 1.805344 17 C 2.765584 4.110289 5.018166 3.095577 4.174931 18 H 3.842869 5.025864 5.620302 2.913276 3.959360 19 H 2.620756 4.258092 5.674061 4.174934 5.253184 16 17 18 19 16 H 0.000000 17 C 2.913271 0.000000 18 H 2.363763 1.081642 0.000000 19 H 3.959364 1.080938 1.805344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5825017 1.0248516 0.9806355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3190195715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000682 0.000846 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000183 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) = -0.228426148884E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=7.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.75D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.02D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.69D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 28 RMS=6.52D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=8.48D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.13D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000732755 -0.000309738 -0.000001068 2 8 -0.000250284 0.000456830 -0.000003317 3 8 -0.001036118 -0.000338482 0.000001311 4 6 0.000018957 -0.000406525 0.000024853 5 6 0.000255699 -0.000314957 -0.000128945 6 6 0.000256947 -0.000315224 0.000129147 7 6 0.000019068 -0.000407903 -0.000024800 8 6 0.000470396 -0.000275546 0.000009601 9 6 0.000470513 -0.000274736 -0.000007325 10 1 -0.000000974 -0.000034959 0.000004024 11 1 -0.000000926 -0.000035224 -0.000004042 12 1 0.000076481 -0.000033186 -0.000007486 13 1 0.000076496 -0.000033070 0.000007763 14 6 0.000169184 0.000915845 0.000019417 15 1 0.000017080 0.000112608 0.000021461 16 1 0.000001008 0.000130528 -0.000015879 17 6 0.000170869 0.000919662 -0.000019270 18 1 0.000001012 0.000131065 0.000015962 19 1 0.000017348 0.000113011 -0.000021406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036118 RMS 0.000302177 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 = 0.000000046 at pt 49 Maximum DWI gradient std dev = 0.033340200 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27334 NET REACTION COORDINATE UP TO THIS POINT = 5.20268 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.042218 -0.589993 -0.000558 2 8 0 -2.454267 -0.307872 -0.000438 3 8 0 -0.625875 -1.968089 -0.001601 4 6 0 -0.114038 0.423887 -1.219586 5 6 0 1.292987 0.086791 -0.749635 6 6 0 1.292798 0.085500 0.750034 7 6 0 -0.114284 0.422023 1.220204 8 6 0 -0.444672 1.791399 0.676758 9 6 0 -0.444556 1.792431 -0.674129 10 1 0 -0.305706 0.272775 -2.287072 11 1 0 -0.306190 0.269311 2.287421 12 1 0 -0.653744 2.612658 1.340767 13 1 0 -0.653512 2.614696 -1.336925 14 6 0 2.320897 -0.186458 -1.548801 15 1 0 2.253965 -0.181946 -2.627665 16 1 0 3.307206 -0.439735 -1.184236 17 6 0 2.320412 -0.189470 1.548993 18 1 0 3.306747 -0.442391 1.184247 19 1 0 2.253188 -0.186853 2.627845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439956 0.000000 3 O 1.439615 2.469684 0.000000 4 C 1.837254 2.738332 2.732584 0.000000 5 C 2.544079 3.841740 2.909316 1.521252 0.000000 6 C 2.544009 3.841672 2.909208 2.443992 1.499669 7 C 1.837253 2.738290 2.732612 2.439791 2.443984 8 C 2.546929 2.983958 3.824495 2.361255 2.821302 9 C 2.546928 2.983968 3.824484 1.509859 2.435973 10 H 2.552443 3.190950 3.216731 1.095033 2.225786 11 H 2.552448 3.190873 3.216796 3.515667 3.437206 12 H 3.493857 3.683776 4.773465 3.411364 3.813075 13 H 3.493853 3.683792 4.773445 2.259302 3.244083 14 C 3.724304 5.021390 3.775116 2.531761 1.330387 15 H 4.234739 5.393108 4.287189 2.820843 2.126663 16 H 4.510118 5.883309 4.382193 3.528740 2.126778 17 C 3.724085 5.021186 3.774710 3.737350 2.532906 18 H 4.509883 5.883098 4.381724 4.269733 2.841683 19 H 4.234469 5.392833 4.286700 4.558453 3.521965 6 7 8 9 10 6 C 0.000000 7 C 1.521246 0.000000 8 C 2.436035 1.509861 0.000000 9 C 2.821392 2.361269 1.350887 0.000000 10 H 3.437194 3.515665 3.333139 2.220409 0.000000 11 H 2.225782 1.095034 2.220398 3.333139 4.574494 12 H 3.244152 2.259299 1.076608 2.185483 4.330981 13 H 3.813182 3.411377 2.185487 1.076607 2.551145 14 C 2.532901 3.737345 4.063669 3.511236 2.766764 15 H 3.521962 4.558451 4.700632 3.872529 2.621963 16 H 2.841673 4.269725 4.745297 4.395281 3.844093 17 C 1.330389 2.531753 3.511457 4.063896 4.671784 18 H 2.126781 3.528733 4.395510 4.745552 5.060764 19 H 2.126664 2.820835 3.872812 4.700896 5.560181 11 12 13 14 15 11 H 0.000000 12 H 2.551122 0.000000 13 H 4.330976 2.677693 0.000000 14 C 4.671820 5.003313 4.091267 0.000000 15 H 5.560224 5.658006 4.235639 1.080947 0.000000 16 H 5.060807 5.601952 5.004014 1.081602 1.805342 17 C 2.766729 4.091562 5.003608 3.097796 4.177193 18 H 3.844063 5.004329 5.602298 2.916668 3.963187 19 H 2.621905 4.236046 5.658356 4.177195 5.255513 16 17 18 19 16 H 0.000000 17 C 2.916665 0.000000 18 H 2.368484 1.081603 0.000000 19 H 3.963189 1.080948 1.805343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5865377 1.0205723 0.9785557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2370741400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000653 0.000740 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000203 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) = -0.229869992584E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.73D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.99D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.01D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.66D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 28 RMS=6.45D-08 Max=3.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000409873 -0.000235558 -0.000000846 2 8 -0.000073954 0.000414523 -0.000001741 3 8 -0.000784528 -0.000236256 0.000000285 4 6 0.000047942 -0.000267521 0.000011034 5 6 0.000237853 -0.000164154 -0.000106515 6 6 0.000239173 -0.000164374 0.000107232 7 6 0.000048035 -0.000268567 -0.000010963 8 6 0.000198261 -0.000209080 0.000004479 9 6 0.000198398 -0.000208480 -0.000002915 10 1 0.000003696 -0.000023659 0.000001796 11 1 0.000003724 -0.000023854 -0.000001820 12 1 0.000029782 -0.000022354 -0.000002619 13 1 0.000029803 -0.000022265 0.000002814 14 6 0.000111514 0.000564940 0.000085497 15 1 0.000014079 0.000065174 0.000020159 16 1 -0.000010107 0.000083506 -0.000002341 17 6 0.000112227 0.000568439 -0.000085739 18 1 -0.000010249 0.000083999 0.000002404 19 1 0.000014224 0.000065542 -0.000020200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784528 RMS 0.000200308 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 = 0.000000051 at pt 47 Maximum DWI gradient std dev = 0.042670911 at pt 72 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27346 NET REACTION COORDINATE UP TO THIS POINT = 5.47614 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.046148 -0.592406 -0.000569 2 8 0 -2.455954 -0.297469 -0.000470 3 8 0 -0.643491 -1.974358 -0.001606 4 6 0 -0.112517 0.416038 -1.219315 5 6 0 1.295583 0.083810 -0.749568 6 6 0 1.295403 0.082533 0.749964 7 6 0 -0.112766 0.414140 1.219935 8 6 0 -0.440092 1.784944 0.676817 9 6 0 -0.439970 1.785995 -0.674139 10 1 0 -0.304090 0.264328 -2.286704 11 1 0 -0.304568 0.260789 2.287050 12 1 0 -0.646591 2.606562 1.341073 13 1 0 -0.646349 2.608641 -1.337157 14 6 0 2.328006 -0.171403 -1.548873 15 1 0 2.262400 -0.161167 -2.627776 16 1 0 3.316874 -0.414727 -1.184527 17 6 0 2.327569 -0.174305 1.549083 18 1 0 3.316476 -0.417213 1.184560 19 1 0 2.261695 -0.165938 2.627986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440326 0.000000 3 O 1.439418 2.469206 0.000000 4 C 1.836837 2.736123 2.734729 0.000000 5 C 2.549897 3.844548 2.924981 1.521113 0.000000 6 C 2.549844 3.844507 2.924888 2.443671 1.499533 7 C 1.836836 2.736112 2.734731 2.439251 2.443667 8 C 2.545182 2.976384 3.825439 2.361467 2.817978 9 C 2.545180 2.976381 3.825438 1.510372 2.432132 10 H 2.551678 3.189514 3.216922 1.095005 2.225832 11 H 2.551682 3.189492 3.216939 3.515050 3.436984 12 H 3.491855 3.675178 4.773639 3.411630 3.808818 13 H 3.491850 3.675171 4.773635 2.259729 3.239002 14 C 3.736228 5.029882 3.804534 2.531768 1.330382 15 H 4.246725 5.402238 4.316090 2.820844 2.126597 16 H 4.524300 5.894173 4.417719 3.528754 2.126816 17 C 3.736067 5.029749 3.804212 3.737185 2.532867 18 H 4.524126 5.894030 4.417356 4.269769 2.841811 19 H 4.246528 5.402063 4.315697 4.558213 3.521877 6 7 8 9 10 6 C 0.000000 7 C 1.521110 0.000000 8 C 2.432180 1.510372 0.000000 9 C 2.818045 2.361476 1.350957 0.000000 10 H 3.436973 3.515049 3.333651 2.221328 0.000000 11 H 2.225829 1.095006 2.221320 3.333650 4.573755 12 H 3.239055 2.259726 1.076538 2.185658 4.331759 13 H 3.808898 3.411638 2.185661 1.076537 2.552369 14 C 2.532865 3.737181 4.055041 3.501179 2.768065 15 H 3.521875 4.558209 4.691604 3.861469 2.623784 16 H 2.841807 4.269764 4.734760 4.383783 3.845425 17 C 1.330384 2.531766 3.501350 4.055214 4.672397 18 H 2.126818 3.528753 4.383960 4.734953 5.061885 19 H 2.126599 2.820843 3.861690 4.691808 5.560806 11 12 13 14 15 11 H 0.000000 12 H 2.552353 0.000000 13 H 4.331755 2.678231 0.000000 14 C 4.672423 4.991703 4.076794 0.000000 15 H 5.560835 5.645734 4.218810 1.080945 0.000000 16 H 5.061918 5.587119 4.987102 1.081580 1.805320 17 C 2.768041 4.077023 4.991929 3.097957 4.177388 18 H 3.845404 4.987346 5.587382 2.917046 3.963654 19 H 2.623745 4.219127 5.646005 4.177389 5.255765 16 17 18 19 16 H 0.000000 17 C 2.917044 0.000000 18 H 2.369088 1.081581 0.000000 19 H 3.963654 1.080945 1.805320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5910848 1.0163030 0.9763054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1561018985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000592 0.000626 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000215 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) = -0.230716654810E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.35D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=7.16D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.72D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.88D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.99D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.62D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 28 RMS=6.37D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=8.39D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000193616 -0.000147462 -0.000000601 2 8 0.000026819 0.000242873 -0.000000590 3 8 -0.000435024 -0.000090476 -0.000000350 4 6 0.000039777 -0.000138356 0.000003245 5 6 0.000183123 -0.000076966 -0.000086752 6 6 0.000184609 -0.000077205 0.000087918 7 6 0.000039898 -0.000139067 -0.000003163 8 6 0.000059207 -0.000114966 0.000001478 9 6 0.000059328 -0.000114572 -0.000000524 10 1 0.000003580 -0.000012384 0.000000671 11 1 0.000003598 -0.000012509 -0.000000701 12 1 0.000007258 -0.000010888 -0.000000209 13 1 0.000007278 -0.000010828 0.000000331 14 6 0.000022384 0.000276206 0.000091265 15 1 0.000005501 0.000030009 0.000016157 16 1 -0.000020551 0.000043406 0.000001085 17 6 0.000022150 0.000279057 -0.000091932 18 1 -0.000020852 0.000043819 -0.000001044 19 1 0.000005533 0.000030311 -0.000016285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435024 RMS 0.000108082 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 = 0.000000034 at pt 87 Maximum DWI gradient std dev = 0.064454668 at pt 97 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 5.75005 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.049557 -0.594893 -0.000591 2 8 0 -2.456696 -0.285684 -0.000491 3 8 0 -0.661972 -1.980901 -0.001665 4 6 0 -0.110546 0.408268 -1.219104 5 6 0 1.298643 0.081518 -0.749481 6 6 0 1.298479 0.080279 0.749885 7 6 0 -0.110802 0.406298 1.219737 8 6 0 -0.437194 1.778037 0.676912 9 6 0 -0.437057 1.779128 -0.674134 10 1 0 -0.301753 0.255824 -2.286431 11 1 0 -0.302236 0.252136 2.286777 12 1 0 -0.642912 2.599588 1.341396 13 1 0 -0.642638 2.601750 -1.337333 14 6 0 2.335317 -0.157103 -1.548457 15 1 0 2.271227 -0.142054 -2.627389 16 1 0 3.326405 -0.390765 -1.183853 17 6 0 2.334967 -0.159728 1.548693 18 1 0 3.326123 -0.392840 1.183920 19 1 0 2.270639 -0.146470 2.627635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440711 0.000000 3 O 1.439181 2.468764 0.000000 4 C 1.836531 2.733314 2.737582 0.000000 5 C 2.555859 3.846868 2.942246 1.520896 0.000000 6 C 2.555846 3.846860 2.942220 2.443326 1.499367 7 C 1.836531 2.733316 2.737578 2.438842 2.443326 8 C 2.542597 2.965840 3.826305 2.361746 2.815299 9 C 2.542596 2.965837 3.826306 1.510913 2.429035 10 H 2.551077 3.187873 3.217585 1.094983 2.225728 11 H 2.551078 3.187875 3.217582 3.514587 3.436683 12 H 3.488696 3.662687 4.773370 3.411958 3.805533 13 H 3.488695 3.662681 4.773371 2.260191 3.235075 14 C 3.747656 5.037472 3.834390 2.531870 1.330412 15 H 4.258255 5.410589 4.345048 2.821163 2.126603 16 H 4.537711 5.903866 4.453453 3.528785 2.126863 17 C 3.747620 5.037446 3.834309 3.736824 2.532543 18 H 4.537672 5.903838 4.453364 4.269308 2.841431 19 H 4.258211 5.410557 4.344947 4.557979 3.521600 6 7 8 9 10 6 C 0.000000 7 C 1.520896 0.000000 8 C 2.429047 1.510913 0.000000 9 C 2.815315 2.361747 1.351046 0.000000 10 H 3.436680 3.514587 3.334198 2.222221 0.000000 11 H 2.225727 1.094983 2.222219 3.334198 4.573210 12 H 3.235089 2.260191 1.076478 2.185839 4.332522 13 H 3.805553 3.411960 2.185839 1.076478 2.553499 14 C 2.532540 3.736820 4.047698 3.492777 2.769342 15 H 3.521597 4.557975 4.684090 3.852395 2.625792 16 H 2.841426 4.269303 4.725550 4.374002 3.846724 17 C 1.330415 2.531873 3.492823 4.047744 4.672596 18 H 2.126868 3.528790 4.374051 4.725603 5.062172 19 H 2.126607 2.821169 3.852455 4.684146 5.561213 11 12 13 14 15 11 H 0.000000 12 H 2.553496 0.000000 13 H 4.332521 2.678730 0.000000 14 C 4.672600 4.982012 4.064980 0.000000 15 H 5.561216 5.635606 4.205153 1.080938 0.000000 16 H 5.062176 5.574457 4.973128 1.081568 1.805285 17 C 2.769339 4.065041 4.982072 3.097152 4.176606 18 H 3.846723 4.973194 5.574527 2.916017 3.962547 19 H 2.625787 4.205238 5.635679 4.176607 5.255026 16 17 18 19 16 H 0.000000 17 C 2.916014 0.000000 18 H 2.367774 1.081569 0.000000 19 H 3.962544 1.080939 1.805286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5958441 1.0121214 0.9740275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0784683980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000541 0.000552 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000220 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.231008973191E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=1.42D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.35D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=7.13D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.73D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.77D-06 Max=7.51D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.96D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.58D-07 Max=2.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 28 RMS=6.28D-08 Max=3.84D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000040849 -0.000047920 -0.000000155 2 8 0.000066025 -0.000011689 -0.000000026 3 8 -0.000038860 0.000066321 -0.000000143 4 6 0.000010187 -0.000011280 -0.000000413 5 6 0.000116794 -0.000027266 -0.000074685 6 6 0.000119793 -0.000028026 0.000077364 7 6 0.000010594 -0.000011517 0.000000516 8 6 0.000002100 -0.000003143 0.000000045 9 6 0.000002121 -0.000003040 0.000000185 10 1 0.000000712 -0.000000750 0.000000250 11 1 0.000000745 -0.000000778 -0.000000306 12 1 -0.000000057 -0.000000297 0.000000100 13 1 -0.000000053 -0.000000285 -0.000000074 14 6 -0.000085752 0.000028635 0.000076255 15 1 -0.000005724 0.000002049 0.000012659 16 1 -0.000031373 0.000008259 0.000000326 17 6 -0.000088255 0.000030006 -0.000078514 18 1 -0.000032250 0.000008545 -0.000000331 19 1 -0.000005899 0.000002177 -0.000013053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119793 RMS 0.000039152 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 = 0.000000028 at pt 23 Maximum DWI gradient std dev = 0.231688143 at pt 397 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26776 NET REACTION COORDINATE UP TO THIS POINT = 6.01781 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000263 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.100287 -0.714710 -0.000690 2 8 0 -2.485081 -0.354397 -0.000065 3 8 0 -0.610815 -2.054081 -0.001890 4 6 0 0.084141 0.743983 -1.340303 5 6 0 1.304166 0.144758 -0.744152 6 6 0 1.303873 0.143432 0.744685 7 6 0 0.083931 0.742217 1.341413 8 6 0 -0.522208 1.818916 0.711286 9 6 0 -0.522155 1.819869 -0.708880 10 1 0 -0.094434 0.545300 -2.397791 11 1 0 -0.094896 0.542245 2.398608 12 1 0 -1.128815 2.536262 1.259342 13 1 0 -1.128776 2.537864 -1.256053 14 6 0 2.304473 -0.318046 -1.504328 15 1 0 2.287194 -0.307419 -2.584388 16 1 0 3.213156 -0.741208 -1.099664 17 6 0 2.303652 -0.321280 1.504402 18 1 0 3.212231 -0.744261 1.099315 19 1 0 2.285984 -0.312560 2.584471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430902 0.000000 3 O 1.426008 2.530178 0.000000 4 C 2.307643 3.098964 3.178596 0.000000 5 C 2.659476 3.893740 3.008820 1.484226 0.000000 6 C 2.659318 3.893412 3.008732 2.489093 1.488838 7 C 2.307866 3.098701 3.179059 2.681717 2.489078 8 C 2.694502 3.013665 3.939108 2.394192 2.873455 9 C 2.694413 3.013790 3.938932 1.387019 2.478445 10 H 2.888851 3.503389 3.572642 1.090708 2.202506 11 H 2.889182 3.502939 3.573439 3.748628 3.462992 12 H 3.486733 3.432415 4.788557 3.382556 3.956346 13 H 3.486543 3.432527 4.788232 2.167089 3.450827 14 C 3.743081 5.020354 3.710800 2.466715 1.338905 15 H 4.279767 5.427296 4.256592 2.739824 2.134778 16 H 4.451318 5.816240 4.189451 3.471949 2.134378 17 C 3.742578 5.019610 3.710207 3.762096 2.504428 18 H 4.450695 5.815495 4.188551 4.236927 2.798113 19 H 4.279206 5.426291 4.256008 4.622581 3.500406 6 7 8 9 10 6 C 0.000000 7 C 1.484212 0.000000 8 C 2.478494 1.386991 0.000000 9 C 2.873617 2.394238 1.420166 0.000000 10 H 3.462934 3.748631 3.386952 2.158678 0.000000 11 H 2.202514 1.090702 2.158597 3.386939 4.796400 12 H 3.450866 2.167045 1.087623 2.180632 4.290512 13 H 3.956519 3.382578 2.180650 1.087614 2.518678 14 C 2.504440 3.762074 4.179195 3.632250 2.701554 15 H 3.500416 4.622555 4.824469 3.991908 2.536552 16 H 2.798137 4.236916 4.877163 4.545809 3.778940 17 C 1.338912 2.466729 3.632487 4.179513 4.661425 18 H 2.134383 3.471957 4.546039 4.877496 4.982644 19 H 2.134780 2.739851 3.992237 4.824838 5.587955 11 12 13 14 15 11 H 0.000000 12 H 2.518535 0.000000 13 H 4.290449 2.515396 0.000000 14 C 4.661543 5.250943 4.472701 0.000000 15 H 5.588070 5.876215 4.639931 1.080251 0.000000 16 H 4.982807 5.929539 5.443266 1.080983 1.802771 17 C 2.701539 4.472967 5.251322 3.008732 4.088847 18 H 3.778935 5.443539 5.929961 2.790097 3.823113 19 H 2.536499 4.640323 5.876660 4.088845 5.168862 16 17 18 19 16 H 0.000000 17 C 2.790107 0.000000 18 H 2.198981 1.080982 0.000000 19 H 3.823119 1.080249 1.802773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4486261 0.9970157 0.9211036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7899693878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= -0.008075 -0.006158 -0.000010 Rot= 1.000000 0.000002 0.000002 0.000378 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173842176239E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.01D-04 Max=8.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.42D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.18D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.81D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.17D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004613727 -0.005828832 0.000004695 2 8 -0.000880969 0.000297480 -0.000005708 3 8 0.000386440 -0.001337925 -0.000002273 4 6 0.002927841 0.003641651 -0.002048241 5 6 -0.000235937 0.000125000 -0.000064873 6 6 -0.000228060 0.000139001 0.000068153 7 6 0.002937893 0.003617880 0.002052995 8 6 -0.000035659 -0.000093757 0.000723319 9 6 -0.000023056 -0.000116455 -0.000729594 10 1 0.000275213 0.000295366 -0.000160530 11 1 0.000278251 0.000289532 0.000164255 12 1 -0.000208257 -0.000212415 -0.000128902 13 1 -0.000206192 -0.000211436 0.000128252 14 6 -0.000153458 -0.000230209 0.000220031 15 1 0.000020787 0.000019612 0.000018008 16 1 -0.000052305 -0.000093186 0.000022190 17 6 -0.000157713 -0.000228110 -0.000221928 18 1 -0.000052168 -0.000092873 -0.000022328 19 1 0.000021077 0.000019676 -0.000017521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005828832 RMS 0.001402530 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 = 0.000004188 at pt 1 Maximum DWI gradient std dev = 0.026119627 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 0.27435 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.108102 -0.724705 -0.000681 2 8 0 -2.488293 -0.353371 -0.000087 3 8 0 -0.609499 -2.058700 -0.001897 4 6 0 0.096817 0.761714 -1.348986 5 6 0 1.303256 0.145386 -0.744096 6 6 0 1.302982 0.144092 0.744620 7 6 0 0.096605 0.759910 1.350111 8 6 0 -0.521659 1.817244 0.715336 9 6 0 -0.521589 1.818193 -0.712921 10 1 0 -0.080286 0.560288 -2.406192 11 1 0 -0.080716 0.557133 2.407024 12 1 0 -1.143173 2.528604 1.255146 13 1 0 -1.143079 2.530226 -1.251861 14 6 0 2.303947 -0.319256 -1.503375 15 1 0 2.288490 -0.306700 -2.583487 16 1 0 3.210450 -0.746480 -1.098216 17 6 0 2.303129 -0.322475 1.503445 18 1 0 3.209524 -0.749522 1.097859 19 1 0 2.287284 -0.311823 2.583570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429272 0.000000 3 O 1.424131 2.537325 0.000000 4 C 2.340769 3.121817 3.204414 0.000000 5 C 2.669151 3.895915 3.011226 1.483660 0.000000 6 C 2.669008 3.895616 3.011173 2.493888 1.488716 7 C 2.340948 3.121559 3.204852 2.699098 2.493862 8 C 2.705198 3.015137 3.942725 2.399600 2.873215 9 C 2.705108 3.015253 3.942535 1.379548 2.475745 10 H 2.914464 3.524573 3.594412 1.090699 2.202021 11 H 2.914734 3.524149 3.595149 3.765765 3.466190 12 H 3.487456 3.419172 4.786264 3.382451 3.957488 13 H 3.487299 3.419309 4.785955 2.162038 3.453960 14 C 3.750275 5.022610 3.710563 2.462469 1.339321 15 H 4.287476 5.430819 4.258222 2.732934 2.135047 16 H 4.455889 5.816880 4.185194 3.468752 2.134998 17 C 3.749756 5.021881 3.709977 3.765586 2.504012 18 H 4.455255 5.816145 4.184298 4.237904 2.797770 19 H 4.286895 5.429839 4.257649 4.627702 3.500102 6 7 8 9 10 6 C 0.000000 7 C 1.483643 0.000000 8 C 2.475805 1.379545 0.000000 9 C 2.873342 2.399630 1.428257 0.000000 10 H 3.466161 3.765761 3.393919 2.155050 0.000000 11 H 2.202001 1.090700 2.155022 3.393921 4.813218 12 H 3.454013 2.162023 1.087983 2.182736 4.290617 13 H 3.957624 3.382469 2.182744 1.087979 2.518465 14 C 2.504018 3.765547 4.179876 3.630036 2.696896 15 H 3.500105 4.627657 4.826003 3.988825 2.528676 16 H 2.797785 4.237870 4.877529 4.544679 3.774571 17 C 1.339326 2.462481 3.630281 4.180163 4.663175 18 H 2.135001 3.468758 4.544925 4.877836 4.981650 19 H 2.135052 2.732967 3.989159 4.826343 5.591395 11 12 13 14 15 11 H 0.000000 12 H 2.518399 0.000000 13 H 4.290589 2.507007 0.000000 14 C 4.663250 5.253797 4.479375 0.000000 15 H 5.591471 5.877955 4.647261 1.080295 0.000000 16 H 4.981756 5.934519 5.451020 1.080935 1.802622 17 C 2.696828 4.479654 5.254137 3.006822 4.086988 18 H 3.774512 5.451314 5.934904 2.787762 3.820563 19 H 2.528573 4.647663 5.878364 4.086986 5.167060 16 17 18 19 16 H 0.000000 17 C 2.787768 0.000000 18 H 2.196078 1.080935 0.000000 19 H 3.820565 1.080295 1.802622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4412299 0.9939971 0.9177845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4675277421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= -0.000033 0.000050 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000031 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) = 0.163970205799E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.76D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=3.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.69D-05 Max=6.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=5.61D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.44D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.87D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007847549 -0.009924353 -0.000001337 2 8 -0.001574624 0.000490841 -0.000003700 3 8 0.000664194 -0.002324364 -0.000002644 4 6 0.004856283 0.006214864 -0.003254840 5 6 -0.000290806 0.000351036 -0.000066924 6 6 -0.000290257 0.000352609 0.000065462 7 6 0.004854000 0.006207795 0.003263045 8 6 -0.000026202 -0.000293394 0.001079890 9 6 -0.000024918 -0.000290581 -0.001077340 10 1 0.000488439 0.000519869 -0.000277991 11 1 0.000488429 0.000519140 0.000278587 12 1 -0.000381209 -0.000283694 -0.000166110 13 1 -0.000381209 -0.000283497 0.000165789 14 6 -0.000214641 -0.000478325 0.000396519 15 1 0.000043947 0.000027786 0.000033272 16 1 -0.000096582 -0.000180103 0.000044777 17 6 -0.000214580 -0.000474146 -0.000398090 18 1 -0.000096677 -0.000179742 -0.000045094 19 1 0.000043962 0.000028257 -0.000033273 ------------------------------------------------------------------- Cartesian Forces: Max 0.009924353 RMS 0.002368459 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 = 0.000005069 at pt 14 Maximum DWI gradient std dev = 0.019114639 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27427 NET REACTION COORDINATE UP TO THIS POINT = 0.54862 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.116117 -0.734874 -0.000683 2 8 0 -2.491608 -0.352394 -0.000092 3 8 0 -0.608155 -2.063496 -0.001902 4 6 0 0.109661 0.779044 -1.357361 5 6 0 1.302646 0.146514 -0.744100 6 6 0 1.302372 0.145223 0.744623 7 6 0 0.109444 0.777221 1.358510 8 6 0 -0.521514 1.815967 0.718714 9 6 0 -0.521441 1.816922 -0.716294 10 1 0 -0.064354 0.577373 -2.415023 11 1 0 -0.064782 0.574198 2.415880 12 1 0 -1.156514 2.521396 1.251236 13 1 0 -1.156419 2.523017 -1.247955 14 6 0 2.303470 -0.320708 -1.502288 15 1 0 2.290081 -0.305978 -2.582442 16 1 0 3.207345 -0.752779 -1.096545 17 6 0 2.302651 -0.323917 1.502353 18 1 0 3.206417 -0.755808 1.096177 19 1 0 2.288876 -0.311087 2.582526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427679 0.000000 3 O 1.422415 2.544655 0.000000 4 C 2.373827 3.144667 3.229948 0.000000 5 C 2.679539 3.898567 3.014327 1.483037 0.000000 6 C 2.679392 3.898270 3.014275 2.498525 1.488724 7 C 2.373992 3.144409 3.230379 2.715872 2.498499 8 C 2.716224 3.016578 3.946774 2.404928 2.873058 9 C 2.716137 3.016693 3.946584 1.373480 2.473526 10 H 2.942317 3.547946 3.618433 1.090688 2.201434 11 H 2.942575 3.547531 3.619165 3.782822 3.469618 12 H 3.488872 3.406900 4.784589 3.382864 3.958397 13 H 3.488719 3.407034 4.784281 2.157862 3.456680 14 C 3.757649 5.024975 3.710260 2.458304 1.339699 15 H 4.295534 5.434633 4.260027 2.726230 2.135246 16 H 4.460219 5.817266 4.180223 3.465567 2.135608 17 C 3.757123 5.024249 3.709678 3.768779 2.503571 18 H 4.459578 5.816532 4.179328 4.238575 2.797347 19 H 4.294944 5.433659 4.259460 4.632502 3.499785 6 7 8 9 10 6 C 0.000000 7 C 1.483023 0.000000 8 C 2.473584 1.373477 0.000000 9 C 2.873178 2.404955 1.435008 0.000000 10 H 3.469590 3.782816 3.400502 2.151996 0.000000 11 H 2.201416 1.090690 2.151968 3.400503 4.830904 12 H 3.456730 2.157847 1.088318 2.184211 4.291094 13 H 3.958525 3.382879 2.184218 1.088315 2.517972 14 C 2.503577 3.768736 4.180761 3.628687 2.691882 15 H 3.499788 4.632452 4.827561 3.986712 2.520259 16 H 2.797361 4.238536 4.878320 4.544425 3.769841 17 C 1.339703 2.458323 3.628925 4.181038 4.664854 18 H 2.135611 3.465579 4.544665 4.878618 4.980345 19 H 2.135251 2.726271 3.987035 4.827890 5.594868 11 12 13 14 15 11 H 0.000000 12 H 2.517908 0.000000 13 H 4.291067 2.499191 0.000000 14 C 4.664924 5.256514 4.485787 0.000000 15 H 5.594937 5.879639 4.654292 1.080338 0.000000 16 H 4.980443 5.939324 5.458589 1.080880 1.802469 17 C 2.691817 4.486055 5.256842 3.004643 4.084854 18 H 3.769785 5.458872 5.939695 2.785075 3.817624 19 H 2.520160 4.654676 5.880033 4.084852 5.164971 16 17 18 19 16 H 0.000000 17 C 2.785080 0.000000 18 H 2.192725 1.080881 0.000000 19 H 3.817623 1.080337 1.802469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4337767 0.9909390 0.9142465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1351991057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000022 0.000085 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 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) = 0.150138046839E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=9.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.58D-03 Max=2.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.05D-04 Max=5.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.58D-05 Max=6.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.35D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.32D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.53D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.87D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.009970038 -0.012551970 -0.000004525 2 8 -0.002042222 0.000570763 -0.000002707 3 8 0.000826048 -0.003000857 -0.000003273 4 6 0.006029631 0.007668510 -0.003816331 5 6 -0.000198811 0.000680076 -0.000075443 6 6 -0.000199241 0.000680873 0.000074849 7 6 0.006027834 0.007659864 0.003827204 8 6 -0.000160842 -0.000303066 0.001144372 9 6 -0.000159934 -0.000300967 -0.001142571 10 1 0.000669095 0.000720836 -0.000352419 11 1 0.000669225 0.000720078 0.000353490 12 1 -0.000451050 -0.000309505 -0.000174351 13 1 -0.000451046 -0.000309717 0.000174144 14 6 -0.000225282 -0.000729496 0.000551614 15 1 0.000067763 0.000029987 0.000047222 16 1 -0.000136447 -0.000265799 0.000065930 17 6 -0.000225869 -0.000724810 -0.000553567 18 1 -0.000136574 -0.000265288 -0.000066431 19 1 0.000067761 0.000030487 -0.000047205 ------------------------------------------------------------------- Cartesian Forces: Max 0.012551970 RMS 0.002959376 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 = 0.000004088 at pt 67 Maximum DWI gradient std dev = 0.010935844 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 0.82290 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.124310 -0.745200 -0.000688 2 8 0 -2.495037 -0.351516 -0.000096 3 8 0 -0.606837 -2.068478 -0.001908 4 6 0 0.122580 0.796003 -1.365259 5 6 0 1.302420 0.148232 -0.744146 6 6 0 1.302145 0.146943 0.744667 7 6 0 0.122360 0.794162 1.366432 8 6 0 -0.521798 1.815057 0.721455 9 6 0 -0.521723 1.816017 -0.719032 10 1 0 -0.046628 0.596633 -2.424125 11 1 0 -0.047053 0.593439 2.425012 12 1 0 -1.168730 2.514760 1.247727 13 1 0 -1.168636 2.516376 -1.244450 14 6 0 2.303058 -0.322465 -1.501049 15 1 0 2.292007 -0.305382 -2.581231 16 1 0 3.203789 -0.760254 -1.094596 17 6 0 2.302237 -0.325664 1.501109 18 1 0 3.202857 -0.763270 1.094213 19 1 0 2.290800 -0.310479 2.581316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426142 0.000000 3 O 1.420861 2.552109 0.000000 4 C 2.406677 3.167395 3.255154 0.000000 5 C 2.690719 3.901800 3.018275 1.482366 0.000000 6 C 2.690567 3.901503 3.018223 2.502886 1.488814 7 C 2.406831 3.167136 3.255578 2.731691 2.502860 8 C 2.727531 3.018004 3.951244 2.409993 2.872988 9 C 2.727446 3.018118 3.951052 1.368636 2.471768 10 H 2.972366 3.573459 3.644692 1.090677 2.200755 11 H 2.972617 3.573054 3.645421 3.799468 3.473160 12 H 3.491110 3.395835 4.783658 3.383682 3.959115 13 H 3.490958 3.395963 4.783348 2.154418 3.458978 14 C 3.765188 5.027467 3.709915 2.454362 1.340050 15 H 4.303936 5.438766 4.262008 2.719935 2.135400 16 H 4.464225 5.817355 4.174481 3.462519 2.136204 17 C 3.764654 5.026741 3.709335 3.771618 2.503074 18 H 4.463576 5.816619 4.173586 4.238919 2.796795 19 H 4.303336 5.437795 4.261444 4.636910 3.499430 6 7 8 9 10 6 C 0.000000 7 C 1.482355 0.000000 8 C 2.471824 1.368635 0.000000 9 C 2.873103 2.410019 1.440487 0.000000 10 H 3.473133 3.799460 3.406613 2.149408 0.000000 11 H 2.200738 1.090679 2.149381 3.406614 4.849137 12 H 3.459025 2.154405 1.088608 2.185178 4.291949 13 H 3.959237 3.383696 2.185185 1.088606 2.517131 14 C 2.503080 3.771571 4.181906 3.628229 2.686603 15 H 3.499432 4.636854 4.829234 3.985624 2.511479 16 H 2.796810 4.238876 4.879576 4.545070 3.764837 17 C 1.340054 2.454386 3.628460 4.182174 4.666397 18 H 2.136206 3.462537 4.545302 4.879865 4.978673 19 H 2.135405 2.719983 3.985937 4.829552 5.598291 11 12 13 14 15 11 H 0.000000 12 H 2.517069 0.000000 13 H 4.291921 2.492178 0.000000 14 C 4.666460 5.259176 4.491940 0.000000 15 H 5.598352 5.881397 4.661046 1.080375 0.000000 16 H 4.978764 5.943998 5.465973 1.080823 1.802315 17 C 2.686542 4.492196 5.259491 3.002160 4.082404 18 H 3.764784 5.466244 5.944356 2.781965 3.814211 19 H 2.511385 4.661415 5.881777 4.082401 5.162550 16 17 18 19 16 H 0.000000 17 C 2.781969 0.000000 18 H 2.188811 1.080824 0.000000 19 H 3.814207 1.080374 1.802316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4263218 0.9878545 0.9104792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7945662707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000080 0.000118 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134062673319E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.55D-03 Max=2.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=4.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.74D-08 Max=5.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.45D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=3.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011166063 -0.013998363 -0.000006432 2 8 -0.002330099 0.000539320 -0.000002061 3 8 0.000866856 -0.003418902 -0.000003698 4 6 0.006604262 0.008340334 -0.003890311 5 6 -0.000006223 0.001053892 -0.000082639 6 6 -0.000007009 0.001054291 0.000082750 7 6 0.006602586 0.008331727 0.003902367 8 6 -0.000339180 -0.000242173 0.001038353 9 6 -0.000338807 -0.000240493 -0.001036542 10 1 0.000804715 0.000878524 -0.000386242 11 1 0.000804867 0.000877755 0.000387554 12 1 -0.000460329 -0.000302242 -0.000163196 13 1 -0.000460428 -0.000302539 0.000163003 14 6 -0.000205337 -0.000970179 0.000681814 15 1 0.000089259 0.000023395 0.000059184 16 1 -0.000170823 -0.000341850 0.000084928 17 6 -0.000206457 -0.000965157 -0.000684101 18 1 -0.000171006 -0.000341247 -0.000085567 19 1 0.000089216 0.000023909 -0.000059166 ------------------------------------------------------------------- Cartesian Forces: Max 0.013998363 RMS 0.003263570 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 = 0.000003043 at pt 45 Maximum DWI gradient std dev = 0.007282920 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 1.09720 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.132635 -0.755644 -0.000693 2 8 0 -2.498578 -0.350804 -0.000099 3 8 0 -0.605610 -2.073630 -0.001913 4 6 0 0.135487 0.812644 -1.372549 5 6 0 1.302635 0.150589 -0.744212 6 6 0 1.302358 0.149301 0.744734 7 6 0 0.135263 0.810787 1.373747 8 6 0 -0.522479 1.814456 0.723640 9 6 0 -0.522404 1.815419 -0.721214 10 1 0 -0.027299 0.617885 -2.433275 11 1 0 -0.027720 0.614673 2.434195 12 1 0 -1.179865 2.508722 1.244654 13 1 0 -1.179775 2.510332 -1.241380 14 6 0 2.302715 -0.324564 -1.499652 15 1 0 2.294258 -0.305062 -2.579846 16 1 0 3.199763 -0.768929 -1.092336 17 6 0 2.301890 -0.327753 1.499708 18 1 0 3.198826 -0.771930 1.091938 19 1 0 2.293050 -0.310147 2.579931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424674 0.000000 3 O 1.419453 2.559582 0.000000 4 C 2.439190 3.189910 3.280007 0.000000 5 C 2.702706 3.905678 3.023170 1.481674 0.000000 6 C 2.702550 3.905380 3.023118 2.506891 1.488946 7 C 2.439335 3.189650 3.280426 2.746296 2.506863 8 C 2.739043 3.019456 3.956077 2.414654 2.872991 9 C 2.738959 3.019568 3.955884 1.364777 2.470416 10 H 3.004298 3.600823 3.672903 1.090674 2.200006 11 H 3.004544 3.600426 3.673630 3.815380 3.476706 12 H 3.494167 3.386046 4.783477 3.384758 3.959695 13 H 3.494013 3.386166 4.783164 2.151572 3.460913 14 C 3.772842 5.030085 3.709556 2.450770 1.340381 15 H 4.312615 5.443203 4.264130 2.714245 2.135530 16 H 4.467833 5.817121 4.167989 3.459723 2.136773 17 C 3.772301 5.029358 3.708977 3.774079 2.502498 18 H 4.467176 5.816383 4.167093 4.238941 2.796074 19 H 4.312007 5.442233 4.263569 4.640887 3.499017 6 7 8 9 10 6 C 0.000000 7 C 1.481665 0.000000 8 C 2.470469 1.364776 0.000000 9 C 2.873101 2.414678 1.444854 0.000000 10 H 3.476680 3.815370 3.412198 2.147177 0.000000 11 H 2.199990 1.090676 2.147152 3.412199 4.867471 12 H 3.460957 2.151561 1.088861 2.185763 4.293115 13 H 3.959811 3.384770 2.185769 1.088859 2.515982 14 C 2.502505 3.774028 4.183318 3.628607 2.681199 15 H 3.499020 4.640827 4.831085 3.985541 2.502587 16 H 2.796090 4.238895 4.881263 4.546550 3.759694 17 C 1.340385 2.450798 3.628829 4.183577 4.667731 18 H 2.136775 3.459744 4.546773 4.881542 4.976605 19 H 2.135535 2.714298 3.985844 4.831394 5.601562 11 12 13 14 15 11 H 0.000000 12 H 2.515923 0.000000 13 H 4.293088 2.486035 0.000000 14 C 4.667788 5.261852 4.497897 0.000000 15 H 5.601616 5.883342 4.667637 1.080403 0.000000 16 H 4.976688 5.948585 5.473218 1.080769 1.802165 17 C 2.681141 4.498141 5.262156 2.999362 4.079624 18 H 3.759644 5.473477 5.948930 2.778397 3.810277 19 H 2.502499 4.667990 5.883709 4.079620 5.159780 16 17 18 19 16 H 0.000000 17 C 2.778400 0.000000 18 H 2.184276 1.080770 0.000000 19 H 3.810270 1.080403 1.802166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4189243 0.9847594 0.9064931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4481776702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000133 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116969509893E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.58D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=5.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=8.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=4.50D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.19D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011667853 -0.014582763 -0.000007481 2 8 -0.002483302 0.000417106 -0.000001666 3 8 0.000805509 -0.003637919 -0.000003941 4 6 0.006758085 0.008507385 -0.003654568 5 6 0.000240385 0.001425261 -0.000083344 6 6 0.000239465 0.001425482 0.000084098 7 6 0.006756679 0.008499324 0.003667040 8 6 -0.000513944 -0.000154866 0.000863797 9 6 -0.000513945 -0.000153676 -0.000861921 10 1 0.000892617 0.000986556 -0.000385437 11 1 0.000892778 0.000985792 0.000386908 12 1 -0.000437062 -0.000277943 -0.000142539 13 1 -0.000437218 -0.000278271 0.000142379 14 6 -0.000172099 -0.001188417 0.000784621 15 1 0.000105954 0.000007734 0.000068870 16 1 -0.000198994 -0.000403263 0.000101083 17 6 -0.000173690 -0.001183179 -0.000787207 18 1 -0.000199225 -0.000402604 -0.000101826 19 1 0.000105859 0.000008261 -0.000068865 ------------------------------------------------------------------- Cartesian Forces: Max 0.014582763 RMS 0.003369100 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 = 0.000002129 at pt 45 Maximum DWI gradient std dev = 0.005460771 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 1.37149 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.141046 -0.766163 -0.000698 2 8 0 -2.502223 -0.350326 -0.000101 3 8 0 -0.604540 -2.078934 -0.001919 4 6 0 0.148312 0.829020 -1.379151 5 6 0 1.303337 0.153615 -0.744281 6 6 0 1.303058 0.152326 0.744806 7 6 0 0.148086 0.827149 1.380373 8 6 0 -0.523515 1.814117 0.725360 9 6 0 -0.523440 1.815083 -0.722930 10 1 0 -0.006653 0.640829 -2.442237 11 1 0 -0.007070 0.637600 2.443192 12 1 0 -1.190038 2.503255 1.242015 13 1 0 -1.189952 2.504858 -1.238745 14 6 0 2.302434 -0.327029 -1.498101 15 1 0 2.296790 -0.305180 -2.578288 16 1 0 3.195266 -0.778764 -1.089752 17 6 0 2.301607 -0.330208 1.498151 18 1 0 3.194323 -0.781750 1.089336 19 1 0 2.295579 -0.310253 2.578372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423280 0.000000 3 O 1.418171 2.566961 0.000000 4 C 2.471272 3.212161 3.304505 0.000000 5 C 2.715495 3.910249 3.029088 1.480985 0.000000 6 C 2.715335 3.909951 3.029035 2.510487 1.489087 7 C 2.471409 3.211899 3.304920 2.759524 2.510460 8 C 2.750700 3.020993 3.961231 2.418829 2.873065 9 C 2.750616 3.021103 3.961036 1.361689 2.469422 10 H 3.037694 3.629640 3.702666 1.090680 2.199206 11 H 3.037935 3.629251 3.703390 3.830286 3.480143 12 H 3.497975 3.377515 4.783998 3.385964 3.960189 13 H 3.497818 3.377628 4.783680 2.149208 3.462561 14 C 3.780556 5.032820 3.709209 2.447619 1.340693 15 H 4.321479 5.447900 4.266333 2.709298 2.135655 16 H 4.470995 5.816552 4.160811 3.457260 2.137306 17 C 3.780008 5.032092 3.708631 3.776156 2.501825 18 H 4.470329 5.815810 4.159915 4.238655 2.795154 19 H 4.320862 5.446929 4.265774 4.644426 3.498534 6 7 8 9 10 6 C 0.000000 7 C 1.480977 0.000000 8 C 2.469473 1.361689 0.000000 9 C 2.873170 2.418851 1.448290 0.000000 10 H 3.480118 3.830275 3.417224 2.145217 0.000000 11 H 2.199192 1.090682 2.145194 3.417226 4.885430 12 H 3.462602 2.149197 1.089080 2.186079 4.294502 13 H 3.960300 3.385975 2.186085 1.089079 2.514596 14 C 2.501832 3.776103 4.185005 3.629752 2.675823 15 H 3.498537 4.644361 4.833180 3.986422 2.493851 16 H 2.795171 4.238606 4.883339 4.548777 3.754563 17 C 1.340696 2.447651 3.629965 4.185255 4.668794 18 H 2.137307 3.457285 4.548992 4.883606 4.974132 19 H 2.135660 2.709357 3.986715 4.833479 5.604583 11 12 13 14 15 11 H 0.000000 12 H 2.514539 0.000000 13 H 4.294475 2.480760 0.000000 14 C 4.668844 5.264608 4.503732 0.000000 15 H 5.604629 5.885575 4.674190 1.080422 0.000000 16 H 4.974207 5.953123 5.480374 1.080723 1.802020 17 C 2.675769 4.503964 5.264900 2.996254 4.076519 18 H 3.754517 5.480619 5.953454 2.774359 3.805804 19 H 2.493771 4.674527 5.885929 4.076513 5.156662 16 17 18 19 16 H 0.000000 17 C 2.774361 0.000000 18 H 2.179091 1.080724 0.000000 19 H 3.805795 1.080422 1.802021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116269 0.9816662 0.9023034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0981919264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000176 0.000162 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 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) = 0.996747782438E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.48D-03 Max=2.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.41D-04 Max=4.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.47D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.93D-08 Max=4.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.12D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.77D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011678018 -0.014569271 -0.000007969 2 8 -0.002539595 0.000229001 -0.000001440 3 8 0.000668199 -0.003711919 -0.000004036 4 6 0.006637894 0.008366257 -0.003251622 5 6 0.000504602 0.001762818 -0.000077525 6 6 0.000503658 0.001762952 0.000078864 7 6 0.006636809 0.008359025 0.003264044 8 6 -0.000658096 -0.000062938 0.000683056 9 6 -0.000658356 -0.000062185 -0.000681105 10 1 0.000936103 0.001046267 -0.000359015 11 1 0.000936274 0.001045538 0.000360567 12 1 -0.000400319 -0.000247568 -0.000118825 13 1 -0.000400505 -0.000247900 0.000118705 14 6 -0.000138644 -0.001375079 0.000858919 15 1 0.000116255 -0.000015599 0.000076017 16 1 -0.000220735 -0.000447653 0.000113771 17 6 -0.000140624 -0.001369721 -0.000861780 18 1 -0.000221007 -0.000446961 -0.000114578 19 1 0.000116106 -0.000015063 -0.000076048 ------------------------------------------------------------------- Cartesian Forces: Max 0.014569271 RMS 0.003344625 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= -0.0003941873 Current lowest Hessian eigenvalue = 0.0000114098 Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001442 at pt 45 Maximum DWI gradient std dev = 0.004261318 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 1.64579 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.149497 -0.776717 -0.000704 2 8 0 -2.505967 -0.350149 -0.000103 3 8 0 -0.603689 -2.084373 -0.001925 4 6 0 0.161011 0.845181 -1.385027 5 6 0 1.304557 0.157320 -0.744342 6 6 0 1.304277 0.156031 0.744870 7 6 0 0.160783 0.843296 1.386273 8 6 0 -0.524855 1.814013 0.726702 9 6 0 -0.524781 1.814980 -0.724268 10 1 0 0.014979 0.665104 -2.450796 11 1 0 0.014565 0.661857 2.451788 12 1 0 -1.199404 2.498289 1.239788 13 1 0 -1.199323 2.499885 -1.236520 14 6 0 2.302203 -0.329869 -1.496405 15 1 0 2.299527 -0.305898 -2.576566 16 1 0 3.190310 -0.789665 -1.086849 17 6 0 2.301371 -0.333037 1.496450 18 1 0 3.189361 -0.792634 1.086413 19 1 0 2.298312 -0.310959 2.576650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421960 0.000000 3 O 1.416994 2.574140 0.000000 4 C 2.502866 3.234131 3.328668 0.000000 5 C 2.729067 3.915548 3.036079 1.480314 0.000000 6 C 2.728903 3.915248 3.036026 2.513652 1.489213 7 C 2.502995 3.233869 3.329078 2.771301 2.513624 8 C 2.762459 3.022688 3.966677 2.422488 2.873213 9 C 2.762374 3.022796 3.966480 1.359200 2.468749 10 H 3.072101 3.659481 3.733543 1.090695 2.198373 11 H 3.072337 3.659099 3.734264 3.843983 3.483373 12 H 3.502424 3.370168 4.785135 3.387204 3.960648 13 H 3.502263 3.370273 4.784812 2.147233 3.463996 14 C 3.788275 5.035656 3.708904 2.444964 1.340988 15 H 4.330416 5.452788 4.268538 2.705180 2.135785 16 H 4.473680 5.815648 4.153043 3.455182 2.137792 17 C 3.787719 5.034924 3.708326 3.777863 2.501047 18 H 4.473004 5.814901 4.152144 4.238084 2.794022 19 H 4.329789 5.451815 4.267981 4.647537 3.497974 6 7 8 9 10 6 C 0.000000 7 C 1.480307 0.000000 8 C 2.468797 1.359200 0.000000 9 C 2.873313 2.422509 1.450970 0.000000 10 H 3.483350 3.843971 3.421682 2.143468 0.000000 11 H 2.198360 1.090698 2.143445 3.421683 4.902585 12 H 3.464034 2.147223 1.089269 2.186217 4.296010 13 H 3.960753 3.387213 2.186222 1.089267 2.513049 14 C 2.501053 3.777807 4.186967 3.631585 2.670624 15 H 3.497976 4.647469 4.835570 3.988214 2.485523 16 H 2.794039 4.238034 4.885751 4.551653 3.749592 17 C 1.340991 2.444998 3.631789 4.187207 4.669543 18 H 2.137793 3.455209 4.551857 4.886007 4.971273 19 H 2.135791 2.705241 3.988494 4.835858 5.607274 11 12 13 14 15 11 H 0.000000 12 H 2.512995 0.000000 13 H 4.295984 2.476308 0.000000 14 C 4.669586 5.267493 4.509516 0.000000 15 H 5.607312 5.888169 4.680822 1.080431 0.000000 16 H 4.971340 5.957639 5.487478 1.080686 1.801883 17 C 2.670574 4.509735 5.267772 2.992856 4.073107 18 H 3.749550 5.487709 5.957956 2.769864 3.800807 19 H 2.485450 4.681141 5.888510 4.073100 5.153218 16 17 18 19 16 H 0.000000 17 C 2.769865 0.000000 18 H 2.173264 1.080687 0.000000 19 H 3.800795 1.080430 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4044559 0.9785825 0.8979277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7462225033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000208 0.000168 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 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) = 0.826993728555E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=2.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.27D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=3.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.47D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=5.21D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.16D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011355122 -0.014156688 -0.000008066 2 8 -0.002529470 -0.000000895 -0.000001338 3 8 0.000481353 -0.003686123 -0.000004027 4 6 0.006351748 0.008044942 -0.002782008 5 6 0.000760987 0.002048984 -0.000067797 6 6 0.000760075 0.002049081 0.000069629 7 6 0.006350982 0.008038662 0.002794105 8 6 -0.000759554 0.000024719 0.000524448 9 6 -0.000759981 0.000025111 -0.000522431 10 1 0.000942071 0.001063921 -0.000316531 11 1 0.000942245 0.001063250 0.000318107 12 1 -0.000360811 -0.000217754 -0.000095869 13 1 -0.000361008 -0.000218072 0.000095784 14 6 -0.000113646 -0.001524031 0.000904779 15 1 0.000119581 -0.000044026 0.000080458 16 1 -0.000236305 -0.000474830 0.000122582 17 6 -0.000115928 -0.001518645 -0.000907868 18 1 -0.000236601 -0.000474123 -0.000123425 19 1 0.000119381 -0.000043484 -0.000080533 ------------------------------------------------------------------- Cartesian Forces: Max 0.014156688 RMS 0.003238885 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 = 0.000000956 at pt 45 Maximum DWI gradient std dev = 0.003589786 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 1.92010 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.157949 -0.787266 -0.000710 2 8 0 -2.509806 -0.350334 -0.000105 3 8 0 -0.603112 -2.089936 -0.001931 4 6 0 0.173557 0.861163 -1.390178 5 6 0 1.306315 0.161703 -0.744387 6 6 0 1.306033 0.160415 0.744919 7 6 0 0.173328 0.859267 1.391448 8 6 0 -0.526443 1.814124 0.727742 9 6 0 -0.526370 1.815091 -0.725304 10 1 0 0.037265 0.690342 -2.458781 11 1 0 0.036855 0.687079 2.459810 12 1 0 -1.208126 2.493733 1.237935 13 1 0 -1.208050 2.495323 -1.234668 14 6 0 2.302000 -0.333083 -1.494581 15 1 0 2.302369 -0.307354 -2.574703 16 1 0 3.184918 -0.801505 -1.083648 17 6 0 2.301164 -0.336240 1.494620 18 1 0 3.183961 -0.804457 1.083191 19 1 0 2.301148 -0.312402 2.574784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420714 0.000000 3 O 1.415907 2.581027 0.000000 4 C 2.533939 3.255835 3.352526 0.000000 5 C 2.743391 3.921596 3.044179 1.479673 0.000000 6 C 2.743223 3.921295 3.044125 2.516385 1.489307 7 C 2.534063 3.255573 3.352933 2.781627 2.516356 8 C 2.774288 3.024626 3.972402 2.425638 2.873441 9 C 2.774201 3.024731 3.972203 1.357179 2.468359 10 H 3.107084 3.689940 3.765121 1.090718 2.197520 11 H 3.107316 3.689565 3.765838 3.856346 3.486320 12 H 3.507380 3.363901 4.786787 3.388408 3.961108 13 H 3.507214 3.363997 4.786458 2.145576 3.465283 14 C 3.795943 5.038575 3.708667 2.442825 1.341265 15 H 4.339303 5.457786 4.270664 2.701920 2.135929 16 H 4.475874 5.814421 4.144796 3.453509 2.138227 17 C 3.795378 5.037839 3.708089 3.779225 2.500165 18 H 4.475189 5.813668 4.143895 4.237261 2.792680 19 H 4.338666 5.456810 4.270107 4.650250 3.497337 6 7 8 9 10 6 C 0.000000 7 C 1.479668 0.000000 8 C 2.468404 1.357179 0.000000 9 C 2.873537 2.425658 1.453047 0.000000 10 H 3.486300 3.856334 3.425578 2.141888 0.000000 11 H 2.197507 1.090721 2.141867 3.425579 4.918592 12 H 3.465319 2.145567 1.089429 2.186242 4.297549 13 H 3.961208 3.388417 2.186247 1.089428 2.511417 14 C 2.500170 3.779168 4.189190 3.634023 2.665728 15 H 3.497339 4.650180 4.838284 3.990841 2.477808 16 H 2.792696 4.237209 4.888440 4.555068 3.744906 17 C 1.341269 2.442861 3.634216 4.189420 4.669955 18 H 2.138228 3.453536 4.555262 4.888686 4.968066 19 H 2.135934 2.701983 3.991109 4.838561 5.609584 11 12 13 14 15 11 H 0.000000 12 H 2.511366 0.000000 13 H 4.297523 2.472604 0.000000 14 C 4.669992 5.270533 4.515294 0.000000 15 H 5.609614 5.891169 4.687614 1.080428 0.000000 16 H 4.968126 5.962145 5.494547 1.080661 1.801756 17 C 2.665683 4.515501 5.270801 2.989203 4.069425 18 H 3.744867 5.494764 5.962447 2.764952 3.795327 19 H 2.477742 4.687917 5.891495 4.069418 5.149490 16 17 18 19 16 H 0.000000 17 C 2.764951 0.000000 18 H 2.166841 1.080663 0.000000 19 H 3.795312 1.080427 1.801756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3974231 0.9755122 0.8933852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3933455040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000227 0.000163 0.000000 Rot= 1.000000 0.000000 0.000000 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663631403177E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=2.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=7.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.74D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=5.20D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010817199 -0.013489712 -0.000007895 2 8 -0.002476363 -0.000251699 -0.000001319 3 8 0.000267729 -0.003595073 -0.000003952 4 6 0.005973765 0.007623563 -0.002309871 5 6 0.000993093 0.002275899 -0.000056918 6 6 0.000992234 0.002275981 0.000059154 7 6 0.005973284 0.007618246 0.002321478 8 6 -0.000814989 0.000104174 0.000396473 9 6 -0.000815505 0.000104290 -0.000394403 10 1 0.000918850 0.001048177 -0.000266433 11 1 0.000919026 0.001047578 0.000267989 12 1 -0.000323439 -0.000191558 -0.000075552 13 1 -0.000323634 -0.000191855 0.000075494 14 6 -0.000101900 -0.001631618 0.000923242 15 1 0.000116165 -0.000074520 0.000082184 16 1 -0.000246166 -0.000486158 0.000127369 17 6 -0.000104397 -0.001626282 -0.000926506 18 1 -0.000246475 -0.000485449 -0.000128225 19 1 0.000115922 -0.000073982 -0.000082309 ------------------------------------------------------------------- Cartesian Forces: Max 0.013489712 RMS 0.003084946 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 = 0.000000619 at pt 45 Maximum DWI gradient std dev = 0.003351537 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 2.19440 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.166364 -0.797776 -0.000717 2 8 0 -2.513740 -0.350936 -0.000107 3 8 0 -0.602855 -2.095615 -0.001937 4 6 0 0.185936 0.876996 -1.394631 5 6 0 1.308617 0.166751 -0.744413 6 6 0 1.308334 0.165464 0.744950 7 6 0 0.185706 0.875090 1.395925 8 6 0 -0.528216 1.814438 0.728545 9 6 0 -0.528144 1.815406 -0.726103 10 1 0 0.059898 0.716203 -2.466073 11 1 0 0.059494 0.712924 2.467142 12 1 0 -1.216347 2.489492 1.236412 13 1 0 -1.216277 2.491075 -1.233146 14 6 0 2.301798 -0.336655 -1.492655 15 1 0 2.305199 -0.309654 -2.572727 16 1 0 3.179115 -0.814135 -1.080188 17 6 0 2.300955 -0.339801 1.492686 18 1 0 3.178150 -0.817069 1.079710 19 1 0 2.303972 -0.314688 2.572804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419538 0.000000 3 O 1.414896 2.587545 0.000000 4 C 2.564483 3.277311 3.376123 0.000000 5 C 2.758429 3.928410 3.053408 1.479069 0.000000 6 C 2.758256 3.928107 3.053352 2.518702 1.489363 7 C 2.564601 3.277049 3.376527 2.790557 2.518674 8 C 2.786165 3.026894 3.978403 2.428310 2.873749 9 C 2.786078 3.026995 3.978201 1.355527 2.468216 10 H 3.142266 3.720671 3.797042 1.090746 2.196659 11 H 3.142494 3.720302 3.797756 3.867325 3.488939 12 H 3.512707 3.358607 4.788850 3.389532 3.961595 13 H 3.512536 3.358694 4.788516 2.144184 3.466472 14 C 3.803506 5.041558 3.708529 2.441195 1.341526 15 H 4.348017 5.462806 4.272633 2.699505 2.136088 16 H 4.477580 5.812893 4.136196 3.452234 2.138608 17 C 3.802933 5.040818 3.707950 3.780279 2.499188 18 H 4.476885 5.812134 4.135292 4.236221 2.791143 19 H 4.347369 5.461825 4.272077 4.652605 3.496633 6 7 8 9 10 6 C 0.000000 7 C 1.479065 0.000000 8 C 2.468259 1.355528 0.000000 9 C 2.873840 2.428328 1.454648 0.000000 10 H 3.488921 3.867312 3.428934 2.140453 0.000000 11 H 2.196648 1.090749 2.140433 3.428935 4.933216 12 H 3.466505 2.144176 1.089564 2.186202 4.299041 13 H 3.961690 3.389540 2.186206 1.089563 2.509761 14 C 2.499194 3.780221 4.191648 3.636968 2.661234 15 H 3.496635 4.652534 4.841323 3.994213 2.470857 16 H 2.791158 4.236168 4.891341 4.558907 3.740605 17 C 1.341529 2.441230 3.637151 4.191867 4.670038 18 H 2.138609 3.452263 4.559089 4.891574 4.964574 19 H 2.136093 2.699568 3.994466 4.841588 5.611496 11 12 13 14 15 11 H 0.000000 12 H 2.509713 0.000000 13 H 4.299016 2.469559 0.000000 14 C 4.670068 5.273733 4.521089 0.000000 15 H 5.611519 5.894578 4.694609 1.080415 0.000000 16 H 4.964625 5.966630 5.501570 1.080649 1.801639 17 C 2.661193 4.521282 5.273987 2.985343 4.065528 18 H 3.740570 5.501773 5.966917 2.759683 3.789434 19 H 2.470797 4.694893 5.894889 4.065519 5.145534 16 17 18 19 16 H 0.000000 17 C 2.759681 0.000000 18 H 2.159900 1.080650 0.000000 19 H 3.789417 1.080414 1.801640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3905299 0.9724548 0.8886965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0402011193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000235 0.000150 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = 0.508526519218E-02 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.46D-02 Max=2.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.41D-03 Max=1.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.07D-04 Max=3.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=3.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.88D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=5.28D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010150290 -0.012671335 -0.000007554 2 8 -0.002397790 -0.000506346 -0.000001353 3 8 0.000045760 -0.003464646 -0.000003833 4 6 0.005552322 0.007151294 -0.001872267 5 6 0.001191176 0.002441669 -0.000046985 6 6 0.001190376 0.002441756 0.000049553 7 6 0.005552073 0.007146869 0.001883288 8 6 -0.000826005 0.000173528 0.000298097 9 6 -0.000826555 0.000173444 -0.000295996 10 1 0.000874871 0.001008012 -0.000215204 11 1 0.000875047 0.001007494 0.000216704 12 1 -0.000289580 -0.000169754 -0.000058549 13 1 -0.000289764 -0.000170027 0.000058510 14 6 -0.000105010 -0.001696254 0.000916250 15 1 0.000106868 -0.000104129 0.000081393 16 1 -0.000251070 -0.000483817 0.000128196 17 6 -0.000107640 -0.001691041 -0.000919638 18 1 -0.000251381 -0.000483119 -0.000129042 19 1 0.000106590 -0.000103600 -0.000081571 ------------------------------------------------------------------- Cartesian Forces: Max 0.012671335 RMS 0.002904658 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 = 0.000000390 at pt 45 Maximum DWI gradient std dev = 0.003413338 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 2.46871 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.174713 -0.808215 -0.000723 2 8 0 -2.517775 -0.352007 -0.000110 3 8 0 -0.602958 -2.101413 -0.001944 4 6 0 0.198144 0.892700 -1.398434 5 6 0 1.311459 0.172442 -0.744418 6 6 0 1.311174 0.171154 0.744961 7 6 0 0.197913 0.890784 1.399752 8 6 0 -0.530104 1.814948 0.729162 9 6 0 -0.530033 1.815915 -0.726715 10 1 0 0.082619 0.742395 -2.472612 11 1 0 0.082219 0.739102 2.473720 12 1 0 -1.224175 2.485480 1.235173 13 1 0 -1.224110 2.487056 -1.231908 14 6 0 2.301564 -0.340556 -1.490657 15 1 0 2.307895 -0.312857 -2.570676 16 1 0 3.172932 -0.827394 -1.076525 17 6 0 2.300715 -0.343690 1.490680 18 1 0 3.171958 -0.830309 1.076024 19 1 0 2.306660 -0.317877 2.570747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418429 0.000000 3 O 1.413954 2.593636 0.000000 4 C 2.594503 3.298609 3.399508 0.000000 5 C 2.774135 3.935998 3.063768 1.478506 0.000000 6 C 2.773958 3.935693 3.063711 2.520636 1.489379 7 C 2.594616 3.298349 3.399910 2.798187 2.520608 8 C 2.798077 3.029582 3.984683 2.430545 2.874129 9 C 2.797988 3.029680 3.984478 1.354169 2.468281 10 H 3.177344 3.751404 3.829028 1.090777 2.195803 11 H 3.177568 3.751042 3.829739 3.876932 3.491210 12 H 3.518283 3.354200 4.791237 3.390550 3.962117 13 H 3.518106 3.354277 4.790896 2.143014 3.467593 14 C 3.810920 5.044590 3.708521 2.440041 1.341769 15 H 4.356444 5.467764 4.274387 2.697882 2.136262 16 H 4.478810 5.811094 4.127371 3.451335 2.138936 17 C 3.810337 5.043845 3.707941 3.781064 2.498136 18 H 4.478105 5.810327 4.126465 4.235006 2.789440 19 H 4.355784 5.466777 4.273829 4.654647 3.495877 6 7 8 9 10 6 C 0.000000 7 C 1.478502 0.000000 8 C 2.468321 1.354170 0.000000 9 C 2.874215 2.430563 1.455878 0.000000 10 H 3.491194 3.876920 3.431786 2.139145 0.000000 11 H 2.195792 1.090779 2.139127 3.431787 4.946332 12 H 3.467623 2.143006 1.089677 2.186128 4.300433 13 H 3.962206 3.390556 2.186132 1.089676 2.508132 14 C 2.498140 3.781006 4.194297 3.640317 2.657204 15 H 3.495879 4.654576 4.844659 3.998212 2.464757 16 H 2.789454 4.234953 4.894380 4.563047 3.736754 17 C 1.341773 2.440076 3.640489 4.194505 4.669819 18 H 2.138937 3.451363 4.563218 4.894600 4.960870 19 H 2.136268 2.697945 3.998450 4.844910 5.613021 11 12 13 14 15 11 H 0.000000 12 H 2.508087 0.000000 13 H 4.300409 2.467082 0.000000 14 C 4.669843 5.277070 4.526888 0.000000 15 H 5.613037 5.898364 4.701795 1.080393 0.000000 16 H 4.960913 5.971067 5.508512 1.080648 1.801534 17 C 2.657166 4.527068 5.277311 2.981339 4.061479 18 H 3.736723 5.508700 5.971338 2.754142 3.783224 19 H 2.464702 4.702060 5.898659 4.061471 5.141426 16 17 18 19 16 H 0.000000 17 C 2.754138 0.000000 18 H 2.152551 1.080649 0.000000 19 H 3.783204 1.080392 1.801534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3837699 0.9694068 0.8838824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6870785631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000234 0.000131 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.362672584748E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.47D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.01D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.72D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.59D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.28D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=5.18D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.02D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.009416210 -0.011774805 -0.000007107 2 8 -0.002306013 -0.000751766 -0.000001414 3 8 -0.000170913 -0.003312686 -0.000003688 4 6 0.005117887 0.006657931 -0.001487565 5 6 0.001350181 0.002547828 -0.000039201 6 6 0.001349436 0.002547922 0.000042019 7 6 0.005117815 0.006654307 0.001497950 8 6 -0.000797014 0.000232061 0.000224772 9 6 -0.000797555 0.000231838 -0.000222661 10 1 0.000817619 0.000951604 -0.000167182 11 1 0.000817792 0.000951167 0.000168604 12 1 -0.000258854 -0.000151822 -0.000044854 13 1 -0.000259022 -0.000152071 0.000044828 14 6 -0.000122158 -0.001718181 0.000886601 15 1 0.000092930 -0.000130336 0.000078428 16 1 -0.000251700 -0.000470345 0.000125332 17 6 -0.000124843 -0.001713153 -0.000890050 18 1 -0.000252004 -0.000469669 -0.000126157 19 1 0.000092628 -0.000129824 -0.000078655 ------------------------------------------------------------------- Cartesian Forces: Max 0.011774805 RMS 0.002712233 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.003641957 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 2.74303 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.182973 -0.818562 -0.000729 2 8 0 -2.521922 -0.353587 -0.000112 3 8 0 -0.603452 -2.107335 -0.001950 4 6 0 0.210183 0.908285 -1.401646 5 6 0 1.314826 0.178739 -0.744404 6 6 0 1.314539 0.177453 0.744955 7 6 0 0.209952 0.906362 1.402989 8 6 0 -0.532032 1.815645 0.729635 9 6 0 -0.531963 1.816612 -0.727182 10 1 0 0.105219 0.768684 -2.478381 11 1 0 0.104824 0.765377 2.479529 12 1 0 -1.231673 2.481634 1.234174 13 1 0 -1.231613 2.483204 -1.230910 14 6 0 2.301264 -0.344742 -1.488622 15 1 0 2.310335 -0.316974 -2.568590 16 1 0 3.166399 -0.841120 -1.072726 17 6 0 2.300408 -0.347865 1.488637 18 1 0 3.165416 -0.844016 1.072201 19 1 0 2.309090 -0.321979 2.568654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417388 0.000000 3 O 1.413075 2.599262 0.000000 4 C 2.624015 3.319792 3.422735 0.000000 5 C 2.790459 3.944361 3.075250 1.477986 0.000000 6 C 2.790279 3.944055 3.075193 2.522224 1.489359 7 C 2.624124 3.319533 3.423134 2.804636 2.522197 8 C 2.810018 3.032782 3.991252 2.432395 2.874567 9 C 2.809927 3.032876 3.991044 1.353048 2.468512 10 H 3.212094 3.781955 3.860881 1.090808 2.194962 11 H 3.212314 3.781600 3.861589 3.885234 3.493135 12 H 3.524011 3.350625 4.793882 3.391449 3.962671 13 H 3.523829 3.350694 4.793535 2.142031 3.468660 14 C 3.818146 5.047659 3.708679 2.439316 1.341995 15 H 4.364481 5.472579 4.275884 2.696971 2.136450 16 H 4.479590 5.809061 4.118451 3.450772 2.139213 17 C 3.817553 5.046908 3.708098 3.781626 2.497030 18 H 4.478874 5.808287 4.117541 4.233661 2.787609 19 H 4.363809 5.471585 4.275325 4.656420 3.495087 6 7 8 9 10 6 C 0.000000 7 C 1.477982 0.000000 8 C 2.468549 1.353049 0.000000 9 C 2.874648 2.432411 1.456817 0.000000 10 H 3.493122 3.885223 3.434178 2.137955 0.000000 11 H 2.194952 1.090810 2.137938 3.434179 4.957911 12 H 3.468687 2.142024 1.089770 2.186039 4.301691 13 H 3.962754 3.391454 2.186043 1.089769 2.506568 14 C 2.497034 3.781568 4.197083 3.643956 2.653667 15 H 3.495088 4.656350 4.848236 4.002702 2.459537 16 H 2.787622 4.233608 4.897479 4.567365 3.733385 17 C 1.341998 2.439350 3.644116 4.197278 4.669343 18 H 2.139213 3.450799 4.567524 4.897686 4.957039 19 H 2.136456 2.697031 4.002925 4.848473 5.614192 11 12 13 14 15 11 H 0.000000 12 H 2.506526 0.000000 13 H 4.301668 2.465084 0.000000 14 C 4.669361 5.280499 4.532650 0.000000 15 H 5.614202 5.902460 4.709116 1.080362 0.000000 16 H 4.957075 5.975410 5.515312 1.080658 1.801440 17 C 2.653633 4.532816 5.280725 2.977261 4.057356 18 H 3.733356 5.515486 5.975666 2.748427 3.776810 19 H 2.459488 4.709362 5.902738 4.057347 5.137246 16 17 18 19 16 H 0.000000 17 C 2.748422 0.000000 18 H 2.144929 1.080659 0.000000 19 H 3.776788 1.080362 1.801440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3771318 0.9663613 0.8789633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3340023819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000225 0.000109 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 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) = 0.226503920823E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.47D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.89D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.12D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.02D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=8.90D-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 16 -0.008658895 -0.010851592 -0.000006605 2 8 -0.002209207 -0.000978466 -0.000001486 3 8 -0.000372774 -0.003151148 -0.000003529 4 6 0.004689046 0.006161413 -0.001162089 5 6 0.001468325 0.002597794 -0.000034017 6 6 0.001467631 0.002597898 0.000037022 7 6 0.004689093 0.006158474 0.001171810 8 6 -0.000734008 0.000280192 0.000171169 9 6 -0.000734510 0.000279881 -0.000169072 10 1 0.000753155 0.000885644 -0.000124791 11 1 0.000753323 0.000885284 0.000126119 12 1 -0.000230317 -0.000136681 -0.000034133 13 1 -0.000230463 -0.000136907 0.000034115 14 6 -0.000150620 -0.001699339 0.000837799 15 1 0.000075783 -0.000151260 0.000073724 16 1 -0.000248723 -0.000448258 0.000119210 17 6 -0.000153292 -0.001694548 -0.000841252 18 1 -0.000249017 -0.000447612 -0.000119998 19 1 0.000075470 -0.000150769 -0.000073995 ------------------------------------------------------------------- Cartesian Forces: Max 0.010851592 RMS 0.002516780 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.003947603 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 3.01734 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.191127 -0.828800 -0.000735 2 8 0 -2.526196 -0.355713 -0.000115 3 8 0 -0.604363 -2.113392 -0.001957 4 6 0 0.222060 0.923758 -1.404335 5 6 0 1.318693 0.185600 -0.744375 6 6 0 1.318405 0.184314 0.744933 7 6 0 0.221829 0.921828 1.405702 8 6 0 -0.533923 1.816528 0.729995 9 6 0 -0.533855 1.817494 -0.727537 10 1 0 0.127543 0.794889 -2.483403 11 1 0 0.127153 0.791570 2.484591 12 1 0 -1.238859 2.477920 1.233374 13 1 0 -1.238803 2.479484 -1.230109 14 6 0 2.300865 -0.349159 -1.486590 15 1 0 2.312405 -0.321964 -2.566512 16 1 0 3.159549 -0.855155 -1.068867 17 6 0 2.300003 -0.352269 1.486595 18 1 0 3.158556 -0.858031 1.068317 19 1 0 2.311150 -0.326955 2.566566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416411 0.000000 3 O 1.412257 2.604397 0.000000 4 C 2.653046 3.340927 3.445856 0.000000 5 C 2.807349 3.953494 3.087830 1.477508 0.000000 6 C 2.807165 3.953187 3.087772 2.523510 1.489309 7 C 2.653152 3.340670 3.446253 2.810038 2.523484 8 C 2.821993 3.036585 3.998123 2.433909 2.875044 9 C 2.821900 3.036675 3.997912 1.352119 2.468865 10 H 3.246367 3.812209 3.892475 1.090838 2.194149 11 H 3.246584 3.811861 3.893179 3.892329 3.494737 12 H 3.529831 3.347867 4.796747 3.392228 3.963243 13 H 3.529643 3.347926 4.796393 2.141205 3.469673 14 C 3.825157 5.050759 3.709043 2.438957 1.342204 15 H 4.372051 5.477188 4.277112 2.696668 2.136648 16 H 4.479953 5.806838 4.109560 3.450495 2.139443 17 C 3.824555 5.050002 3.708461 3.782006 2.495897 18 H 4.479227 5.806056 4.108647 4.232233 2.785698 19 H 4.371366 5.476185 4.276551 4.657966 3.494283 6 7 8 9 10 6 C 0.000000 7 C 1.477505 0.000000 8 C 2.468899 1.352120 0.000000 9 C 2.875119 2.433923 1.457532 0.000000 10 H 3.494726 3.892318 3.436162 2.136875 0.000000 11 H 2.194140 1.090840 2.136859 3.436163 4.967995 12 H 3.469697 2.141198 1.089846 2.185947 4.302799 13 H 3.963321 3.392232 2.185949 1.089845 2.505096 14 C 2.495900 3.781950 4.199936 3.647763 2.650624 15 H 3.494284 4.657897 4.851977 4.007530 2.455175 16 H 2.785709 4.232181 4.900564 4.571738 3.730498 17 C 1.342207 2.438990 3.647912 4.200119 4.668666 18 H 2.139443 3.450520 4.571885 4.900757 4.953171 19 H 2.136653 2.696725 4.007737 4.852198 5.615057 11 12 13 14 15 11 H 0.000000 12 H 2.505057 0.000000 13 H 4.302777 2.463483 0.000000 14 C 4.668679 5.283958 4.538309 0.000000 15 H 5.615062 5.906771 4.716477 1.080326 0.000000 16 H 4.953200 5.979606 5.521894 1.080677 1.801357 17 C 2.650592 4.538462 5.284170 2.973187 4.053239 18 H 3.730472 5.522053 5.979844 2.742651 3.770321 19 H 2.455130 4.716704 5.907031 4.053230 5.133080 16 17 18 19 16 H 0.000000 17 C 2.742645 0.000000 18 H 2.137186 1.080678 0.000000 19 H 3.770298 1.080325 1.801357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3706016 0.9633084 0.8739576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9807770109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000210 0.000086 0.000000 Rot= 1.000000 0.000000 0.000000 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100101808965E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.47D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.36D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=9.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.15D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=1.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.84D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007909124 -0.009937282 -0.000006077 2 8 -0.002112320 -0.001180083 -0.000001560 3 8 -0.000553750 -0.002987596 -0.000003366 4 6 0.004276534 0.005672454 -0.000894712 5 6 0.001546110 0.002596152 -0.000031382 6 6 0.001545468 0.002596266 0.000034498 7 6 0.004276655 0.005670097 0.000903761 8 6 -0.000643739 0.000319395 0.000132496 9 6 -0.000644180 0.000319037 -0.000130433 10 1 0.000686051 0.000815183 -0.000088991 11 1 0.000686209 0.000814892 0.000090220 12 1 -0.000203068 -0.000123171 -0.000025925 13 1 -0.000203192 -0.000123375 0.000025913 14 6 -0.000186423 -0.001643200 0.000773878 15 1 0.000056911 -0.000165726 0.000067771 16 1 -0.000242719 -0.000419849 0.000110369 17 6 -0.000189025 -0.001638689 -0.000777270 18 1 -0.000242997 -0.000419240 -0.000111113 19 1 0.000056598 -0.000165263 -0.000068075 ------------------------------------------------------------------- Cartesian Forces: Max 0.009937282 RMS 0.002324043 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 = 0.000000067 at pt 27 Maximum DWI gradient std dev = 0.004285246 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 3.29166 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.199170 -0.838924 -0.000742 2 8 0 -2.530616 -0.358416 -0.000119 3 8 0 -0.605710 -2.119602 -0.001964 4 6 0 0.233785 0.939119 -1.406569 5 6 0 1.323027 0.192970 -0.744333 6 6 0 1.322737 0.191685 0.744900 7 6 0 0.233555 0.937183 1.407960 8 6 0 -0.535695 1.817596 0.730268 9 6 0 -0.535629 1.818561 -0.727804 10 1 0 0.149485 0.820880 -2.487725 11 1 0 0.149099 0.817550 2.488953 12 1 0 -1.245712 2.474332 1.232735 13 1 0 -1.245661 2.475890 -1.229470 14 6 0 2.300338 -0.353740 -1.484598 15 1 0 2.314009 -0.327741 -2.564484 16 1 0 3.152414 -0.869346 -1.065030 17 6 0 2.299469 -0.356839 1.484594 18 1 0 3.151412 -0.872202 1.064456 19 1 0 2.312744 -0.332717 2.564528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415499 0.000000 3 O 1.411500 2.609031 0.000000 4 C 2.681632 3.362085 3.468926 0.000000 5 C 2.824750 3.963388 3.101472 1.477072 0.000000 6 C 2.824562 3.963079 3.101413 2.524538 1.489233 7 C 2.681734 3.361830 3.469321 2.814530 2.524513 8 C 2.834021 3.041085 4.005321 2.435137 2.875536 9 C 2.833925 3.041172 4.005107 1.351347 2.469295 10 H 3.280078 3.842118 3.923744 1.090865 2.193374 11 H 3.280292 3.841776 3.924445 3.898338 3.496047 12 H 3.535717 3.345947 4.799824 3.392891 3.963814 13 H 3.535523 3.345998 4.799464 2.140511 3.470625 14 C 3.831943 5.053892 3.709662 2.438896 1.342394 15 H 4.379099 5.481542 4.278088 2.696856 2.136852 16 H 4.479946 5.804474 4.100823 3.450448 2.139631 17 C 3.831331 5.053127 3.709078 3.782245 2.494763 18 H 4.479209 5.803683 4.099906 4.230767 2.783756 19 H 4.378401 5.480530 4.277525 4.659318 3.493486 6 7 8 9 10 6 C 0.000000 7 C 1.477070 0.000000 8 C 2.469327 1.351348 0.000000 9 C 2.875605 2.435151 1.458072 0.000000 10 H 3.496037 3.898328 3.437789 2.135901 0.000000 11 H 2.193366 1.090867 2.135886 3.437790 4.976680 12 H 3.470647 2.140505 1.089907 2.185855 4.303754 13 H 3.963887 3.392895 2.185858 1.089906 2.503736 14 C 2.494766 3.782191 4.202787 3.651621 2.648050 15 H 3.493486 4.659253 4.855788 4.012535 2.451609 16 H 2.783766 4.230717 4.903561 4.576049 3.728071 17 C 1.342397 2.438927 3.651757 4.202957 4.667845 18 H 2.139631 3.450472 4.576184 4.903740 4.949352 19 H 2.136857 2.696910 4.012725 4.855993 5.615669 11 12 13 14 15 11 H 0.000000 12 H 2.503699 0.000000 13 H 4.303733 2.462205 0.000000 14 C 4.667854 5.287377 4.543787 0.000000 15 H 5.615670 5.911183 4.723754 1.080285 0.000000 16 H 4.949376 5.983596 5.528174 1.080704 1.801284 17 C 2.648021 4.543926 5.287574 2.969194 4.049209 18 H 3.728048 5.528318 5.983816 2.736934 3.763892 19 H 2.451568 4.723961 5.911424 4.049200 5.129014 16 17 18 19 16 H 0.000000 17 C 2.736926 0.000000 18 H 2.129488 1.080705 0.000000 19 H 3.763869 1.080284 1.801284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3641641 0.9602354 0.8688808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6270153137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000193 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166703930233E-03 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=1.47D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.09D-05 Max=9.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.74D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.53D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.69D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.06D-09 Max=8.92D-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 16 -0.007187660 -0.009055912 -0.000005549 2 8 -0.002018158 -0.001352700 -0.000001627 3 8 -0.000710500 -0.002826488 -0.000003204 4 6 0.003886018 0.005197404 -0.000680128 5 6 0.001585683 0.002548310 -0.000030891 6 6 0.001585085 0.002548438 0.000034045 7 6 0.003886183 0.005195531 0.000688508 8 6 -0.000533182 0.000351943 0.000104701 9 6 -0.000533549 0.000351568 -0.000102687 10 1 0.000619430 0.000743753 -0.000059774 11 1 0.000619575 0.000743520 0.000060902 12 1 -0.000176525 -0.000110311 -0.000019749 13 1 -0.000176627 -0.000110489 0.000019740 14 6 -0.000224911 -0.001554513 0.000699144 15 1 0.000037717 -0.000173244 0.000061039 16 1 -0.000234170 -0.000387125 0.000099460 17 6 -0.000227396 -0.001550314 -0.000702412 18 1 -0.000234426 -0.000386560 -0.000100159 19 1 0.000037411 -0.000172810 -0.000061360 ------------------------------------------------------------------- Cartesian Forces: Max 0.009055912 RMS 0.002137562 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 = 0.000000028 at pt 24 Maximum DWI gradient std dev = 0.004635696 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 3.56599 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.207101 -0.848935 -0.000748 2 8 0 -2.535204 -0.361720 -0.000122 3 8 0 -0.607510 -2.125984 -0.001972 4 6 0 0.245371 0.954365 -1.408413 5 6 0 1.327788 0.200787 -0.744281 6 6 0 1.327496 0.199502 0.744858 7 6 0 0.245141 0.952423 1.409829 8 6 0 -0.537268 1.818858 0.730474 9 6 0 -0.537203 1.819822 -0.728003 10 1 0 0.170973 0.846565 -2.491409 11 1 0 0.170592 0.843225 2.492676 12 1 0 -1.252180 2.470893 1.232225 13 1 0 -1.252133 2.472445 -1.228960 14 6 0 2.299662 -0.358413 -1.482686 15 1 0 2.315075 -0.334175 -2.562546 16 1 0 3.145035 -0.883548 -1.061298 17 6 0 2.298785 -0.361499 1.482672 18 1 0 3.144023 -0.886384 1.060699 19 1 0 2.313799 -0.339136 2.562578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414651 0.000000 3 O 1.410803 2.613166 0.000000 4 C 2.709813 3.383335 3.491996 0.000000 5 C 2.842608 3.974027 3.116130 1.476678 0.000000 6 C 2.842416 3.973716 3.116069 2.525350 1.489140 7 C 2.709912 3.383083 3.492390 2.818243 2.525326 8 C 2.846134 3.046381 4.012878 2.436126 2.876020 9 C 2.846037 3.046464 4.012661 1.350701 2.469763 10 H 3.313186 3.871673 3.954666 1.090888 2.192648 11 H 3.313398 3.871339 3.955365 3.903388 3.497102 12 H 3.541682 3.344925 4.803136 3.393447 3.964365 13 H 3.541483 3.344967 4.802769 2.139927 3.471503 14 C 3.838508 5.057068 3.710590 2.439060 1.342567 15 H 4.385603 5.485616 4.278858 2.697413 2.137056 16 H 4.479626 5.802027 4.092360 3.450575 2.139783 17 C 3.837886 5.056296 3.710004 3.782378 2.493656 18 H 4.478878 5.801227 4.091439 4.229309 2.781834 19 H 4.384891 5.484594 4.278292 4.660505 3.492714 6 7 8 9 10 6 C 0.000000 7 C 1.476675 0.000000 8 C 2.469791 1.350703 0.000000 9 C 2.876084 2.436138 1.458477 0.000000 10 H 3.497094 3.903379 3.439111 2.135027 0.000000 11 H 2.192641 1.090889 2.135014 3.439111 4.984086 12 H 3.471523 2.139921 1.089955 2.185767 4.304562 13 H 3.964432 3.393450 2.185770 1.089954 2.502497 14 C 2.493658 3.782327 4.205563 3.655414 2.645905 15 H 3.492714 4.660443 4.859567 4.017554 2.448751 16 H 2.781842 4.229261 4.906405 4.580193 3.726064 17 C 1.342570 2.439089 3.655538 4.205719 4.666940 18 H 2.139783 3.450597 4.580315 4.906569 4.945665 19 H 2.137060 2.697462 4.017727 4.859756 5.616082 11 12 13 14 15 11 H 0.000000 12 H 2.502463 0.000000 13 H 4.304542 2.461186 0.000000 14 C 4.666945 5.290680 4.548998 0.000000 15 H 5.616080 5.915573 4.730807 1.080242 0.000000 16 H 4.945684 5.987322 5.534066 1.080736 1.801219 17 C 2.645879 4.549123 5.290861 2.965360 4.045344 18 H 3.726043 5.534196 5.987525 2.731392 3.757658 19 H 2.448714 4.730995 5.915794 4.045334 5.125126 16 17 18 19 16 H 0.000000 17 C 2.731384 0.000000 18 H 2.121999 1.080737 0.000000 19 H 3.757634 1.080241 1.801220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578044 0.9571262 0.8637440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2721503626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000174 0.000048 0.000000 Rot= 1.000000 0.000000 0.000000 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124081729933E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=1.47D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.15D-05 Max=9.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.57D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.33D-09 Max=9.60D-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 16 -0.006507967 -0.008222849 -0.000005035 2 8 -0.001927880 -0.001494420 -0.000001682 3 8 -0.000841717 -0.002670250 -0.000003046 4 6 0.003519862 0.004739940 -0.000511037 5 6 0.001590357 0.002460433 -0.000031956 6 6 0.001589803 0.002460566 0.000035097 7 6 0.003520039 0.004738463 0.000518752 8 6 -0.000409102 0.000380487 0.000084685 9 6 -0.000409392 0.000380127 -0.000082730 10 1 0.000555256 0.000673626 -0.000036577 11 1 0.000555390 0.000673444 0.000037603 12 1 -0.000150452 -0.000097389 -0.000015160 13 1 -0.000150533 -0.000097548 0.000015155 14 6 -0.000261394 -0.001438993 0.000617938 15 1 0.000019450 -0.000173960 0.000053941 16 1 -0.000223460 -0.000351755 0.000087170 17 6 -0.000263721 -0.001435126 -0.000621031 18 1 -0.000223698 -0.000351238 -0.000087815 19 1 0.000019160 -0.000173559 -0.000054273 ------------------------------------------------------------------- Cartesian Forces: Max 0.008222849 RMS 0.001959458 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 = 0.000000022 at pt 74 Maximum DWI gradient std dev = 0.004992597 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 3.84031 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.214931 -0.858843 -0.000754 2 8 0 -2.539985 -0.365647 -0.000127 3 8 0 -0.609775 -2.132561 -0.001979 4 6 0 0.256828 0.969488 -1.409928 5 6 0 1.332929 0.208980 -0.744224 6 6 0 1.332636 0.207696 0.744812 7 6 0 0.256598 0.967542 1.411368 8 6 0 -0.538560 1.820332 0.730627 9 6 0 -0.538495 1.821295 -0.728150 10 1 0 0.191964 0.871876 -2.494519 11 1 0 0.191588 0.868527 2.495825 12 1 0 -1.258187 2.467656 1.231817 13 1 0 -1.258143 2.469203 -1.228552 14 6 0 2.298825 -0.363097 -1.480888 15 1 0 2.315558 -0.341106 -2.560733 16 1 0 3.137455 -0.897626 -1.057751 17 6 0 2.297940 -0.366171 1.480864 18 1 0 3.136433 -0.900442 1.057126 19 1 0 2.314271 -0.346052 2.560750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413864 0.000000 3 O 1.410167 2.616811 0.000000 4 C 2.737634 3.404744 3.515114 0.000000 5 C 2.860871 3.985391 3.131748 1.476323 0.000000 6 C 2.860676 3.985078 3.131687 2.525983 1.489036 7 C 2.737731 3.404495 3.515507 2.821297 2.525962 8 C 2.858387 3.052574 4.020839 2.436914 2.876476 9 C 2.858288 3.052653 4.020619 1.350160 2.470232 10 H 3.345685 3.900897 3.985246 1.090905 2.191978 11 H 3.345894 3.900571 3.985942 3.907602 3.497939 12 H 3.547774 3.344891 4.806733 3.393905 3.964875 13 H 3.547569 3.344925 4.806360 2.139434 3.472296 14 C 3.844872 5.060311 3.711891 2.439379 1.342722 15 H 4.391571 5.489408 4.279498 2.698218 2.137255 16 H 4.479063 5.799560 4.084293 3.450820 2.139904 17 C 3.844240 5.059531 3.711303 3.782433 2.492601 18 H 4.478303 5.798750 4.083368 4.227897 2.779982 19 H 4.390845 5.488376 4.278930 4.661545 3.491983 6 7 8 9 10 6 C 0.000000 7 C 1.476320 0.000000 8 C 2.470257 1.350162 0.000000 9 C 2.876534 2.436925 1.458777 0.000000 10 H 3.497932 3.907593 3.440175 2.134250 0.000000 11 H 2.191971 1.090906 2.134238 3.440175 4.990345 12 H 3.472313 2.139429 1.089992 2.185683 4.305233 13 H 3.964936 3.393907 2.185685 1.089992 2.501387 14 C 2.492602 3.782385 4.208196 3.659039 2.644139 15 H 3.491982 4.661487 4.863214 4.022431 2.446500 16 H 2.779989 4.227852 4.909040 4.584078 3.724427 17 C 1.342724 2.439405 3.659151 4.208338 4.666001 18 H 2.139904 3.450840 4.584188 4.909190 4.942184 19 H 2.137259 2.698263 4.022588 4.863386 5.616341 11 12 13 14 15 11 H 0.000000 12 H 2.501355 0.000000 13 H 4.305214 2.460369 0.000000 14 C 4.666004 5.293795 4.553858 0.000000 15 H 5.616337 5.919817 4.737497 1.080198 0.000000 16 H 4.942199 5.990736 5.539494 1.080771 1.801162 17 C 2.644116 4.553970 5.293960 2.961753 4.041712 18 H 3.724408 5.539611 5.990920 2.726140 3.751745 19 H 2.446467 4.737666 5.920018 4.041704 5.121486 16 17 18 19 16 H 0.000000 17 C 2.726131 0.000000 18 H 2.114878 1.080772 0.000000 19 H 3.751722 1.080198 1.801162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3515088 0.9539621 0.8585535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9154451004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000157 0.000037 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222482206522E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=2.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.34D-07 Max=8.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.48D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=9.75D-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 16 -0.005878009 -0.007447168 -0.000004548 2 8 -0.001841627 -0.001604770 -0.000001724 3 8 -0.000947525 -0.002520023 -0.000002895 4 6 0.003178411 0.004302079 -0.000379655 5 6 0.001564200 0.002339225 -0.000033956 6 6 0.001563693 0.002339369 0.000037020 7 6 0.003178585 0.004300919 0.000386721 8 6 -0.000277848 0.000407677 0.000070025 9 6 -0.000278067 0.000407334 -0.000068137 10 1 0.000494630 0.000606130 -0.000018603 11 1 0.000494751 0.000605991 0.000019532 12 1 -0.000124887 -0.000083964 -0.000011767 13 1 -0.000124949 -0.000084102 0.000011768 14 6 -0.000291595 -0.001302915 0.000534394 15 1 0.000003155 -0.000168483 0.000046834 16 1 -0.000210924 -0.000315126 0.000074205 17 6 -0.000293741 -0.001299399 -0.000537262 18 1 -0.000211139 -0.000314658 -0.000074793 19 1 0.000002887 -0.000168116 -0.000047161 ------------------------------------------------------------------- Cartesian Forces: Max 0.007447168 RMS 0.001790954 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 = 0.000000043 at pt 71 Maximum DWI gradient std dev = 0.005350326 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 4.11464 # 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 16 0 -1.222676 -0.868669 -0.000760 2 8 0 -2.544987 -0.370215 -0.000131 3 8 0 -0.612519 -2.139358 -0.001987 4 6 0 0.268165 0.984477 -1.411165 5 6 0 1.338401 0.217476 -0.744163 6 6 0 1.338107 0.216192 0.744762 7 6 0 0.267936 0.982528 1.412631 8 6 0 -0.539489 1.822048 0.730740 9 6 0 -0.539425 1.823009 -0.728256 10 1 0 0.212427 0.896758 -2.497120 11 1 0 0.212056 0.893401 2.498465 12 1 0 -1.263640 2.464699 1.231488 13 1 0 -1.263598 2.466240 -1.228223 14 6 0 2.297828 -0.367709 -1.479233 15 1 0 2.315445 -0.348349 -2.559071 16 1 0 3.129726 -0.911452 -1.054458 17 6 0 2.296935 -0.370771 1.479199 18 1 0 3.128693 -0.914248 1.053807 19 1 0 2.314146 -0.353280 2.559075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413140 0.000000 3 O 1.409590 2.619982 0.000000 4 C 2.765140 3.426373 3.538324 0.000000 5 C 2.879492 3.997457 3.148266 1.476004 0.000000 6 C 2.879294 3.997143 3.148205 2.526472 1.488925 7 C 2.765235 3.426127 3.538717 2.823797 2.526452 8 C 2.870852 3.059773 4.029263 2.437537 2.876884 9 C 2.870751 3.059849 4.029040 1.349704 2.470672 10 H 3.377583 3.929822 4.015499 1.090916 2.191370 11 H 3.377790 3.929503 4.016194 3.911093 3.498594 12 H 3.554075 3.345964 4.810692 3.394274 3.965328 13 H 3.553866 3.345989 4.810312 2.139016 3.472990 14 C 3.851076 5.063655 3.713639 2.439789 1.342859 15 H 4.397043 5.492946 4.280113 2.699161 2.137444 16 H 4.478337 5.797146 4.076744 3.451133 2.140001 17 C 3.850433 5.062867 3.713049 3.782434 2.491617 18 H 4.477566 5.796327 4.075815 4.226567 2.778244 19 H 4.396304 5.491903 4.279542 4.662450 3.491306 6 7 8 9 10 6 C 0.000000 7 C 1.476002 0.000000 8 C 2.470695 1.349706 0.000000 9 C 2.876937 2.437547 1.458996 0.000000 10 H 3.498589 3.911085 3.441020 2.133565 0.000000 11 H 2.191364 1.090917 2.133554 3.441020 4.995586 12 H 3.473005 2.139011 1.090019 2.185600 4.305778 13 H 3.965382 3.394276 2.185601 1.090019 2.500405 14 C 2.491618 3.782390 4.210627 3.662405 2.642701 15 H 3.491305 4.662397 4.866635 4.027029 2.444752 16 H 2.778250 4.226526 4.911424 4.587630 3.723107 17 C 1.342861 2.439812 3.662506 4.210756 4.665074 18 H 2.140001 3.451151 4.587728 4.911559 4.938971 19 H 2.137448 2.699202 4.027170 4.866790 5.616487 11 12 13 14 15 11 H 0.000000 12 H 2.500377 0.000000 13 H 4.305761 2.459711 0.000000 14 C 4.665075 5.296658 4.558293 0.000000 15 H 5.616481 5.923801 4.743693 1.080156 0.000000 16 H 4.938982 5.993797 5.544393 1.080807 1.801111 17 C 2.642680 4.558393 5.296807 2.958433 4.038375 18 H 3.723091 5.544497 5.993963 2.721275 3.746266 19 H 2.444723 4.743843 5.923983 4.038366 5.118149 16 17 18 19 16 H 0.000000 17 C 2.721266 0.000000 18 H 2.108267 1.080808 0.000000 19 H 3.746244 1.080155 1.801111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3452656 0.9507210 0.8533098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5560052089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000141 0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312274074469E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.21D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.28D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.58D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=9.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005301626 -0.006733441 -0.000004095 2 8 -0.001758960 -0.001684313 -0.000001749 3 8 -0.001029046 -0.002376139 -0.000002748 4 6 0.002860863 0.003884885 -0.000278653 5 6 0.001511775 0.002191805 -0.000036274 6 6 0.001511315 0.002191953 0.000039218 7 6 0.002861027 0.003883985 0.000285083 8 6 -0.000145112 0.000435730 0.000058969 9 6 -0.000145265 0.000435422 -0.000057147 10 1 0.000438056 0.000541950 -0.000005035 11 1 0.000438161 0.000541844 0.000005870 12 1 -0.000100066 -0.000069835 -0.000009248 13 1 -0.000100111 -0.000069952 0.000009256 14 6 -0.000312069 -0.001152766 0.000452231 15 1 -0.000010402 -0.000157806 0.000039987 16 1 -0.000196845 -0.000278335 0.000061236 17 6 -0.000314011 -0.001149596 -0.000454835 18 1 -0.000197039 -0.000277920 -0.000061766 19 1 -0.000010645 -0.000157472 -0.000040299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733441 RMS 0.001632727 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 = 0.000000056 at pt 70 Maximum DWI gradient std dev = 0.005701193 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 4.38896 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.230359 -0.878437 -0.000766 2 8 0 -2.550237 -0.375440 -0.000137 3 8 0 -0.615752 -2.146405 -0.001995 4 6 0 0.279387 0.999315 -1.412171 5 6 0 1.344150 0.226194 -0.744101 6 6 0 1.343854 0.224912 0.744712 7 6 0 0.279159 0.997362 1.413661 8 6 0 -0.539977 1.824048 0.730822 9 6 0 -0.539913 1.825007 -0.728330 10 1 0 0.232337 0.921156 -2.499271 11 1 0 0.231970 0.917791 2.500654 12 1 0 -1.268430 2.462123 1.231219 13 1 0 -1.268391 2.463660 -1.227953 14 6 0 2.296684 -0.372165 -1.477745 15 1 0 2.314758 -0.355706 -2.557583 16 1 0 3.121911 -0.924901 -1.051477 17 6 0 2.295784 -0.375215 1.477700 18 1 0 3.120869 -0.927678 1.050802 19 1 0 2.313448 -0.360623 2.557572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412474 0.000000 3 O 1.409073 2.622700 0.000000 4 C 2.792374 3.448270 3.561660 0.000000 5 C 2.898423 4.010199 3.165622 1.475721 0.000000 6 C 2.898222 4.009884 3.165560 2.526843 1.488813 7 C 2.792467 3.448027 3.562053 2.825833 2.526825 8 C 2.883621 3.068093 4.038224 2.438023 2.877232 9 C 2.883518 3.068165 4.037998 1.349318 2.471061 10 H 3.408892 3.958478 4.045438 1.090921 2.190827 11 H 3.409097 3.958166 4.046132 3.913961 3.499097 12 H 3.560699 3.348288 4.815116 3.394563 3.965708 13 H 3.560485 3.348306 4.814729 2.138659 3.473577 14 C 3.857177 5.067147 3.715918 2.440235 1.342978 15 H 4.402093 5.496281 4.280832 2.700146 2.137617 16 H 4.477545 5.794867 4.069841 3.451470 2.140078 17 C 3.856524 5.066352 3.715327 3.782399 2.490723 18 H 4.476763 5.794038 4.068908 4.225347 2.776658 19 H 4.401340 5.495228 4.280258 4.663228 3.490692 6 7 8 9 10 6 C 0.000000 7 C 1.475720 0.000000 8 C 2.471082 1.349319 0.000000 9 C 2.877279 2.438032 1.459151 0.000000 10 H 3.499093 3.913954 3.441682 2.132967 0.000000 11 H 2.190822 1.090922 2.132957 3.441682 4.999925 12 H 3.473591 2.138655 1.090038 2.185517 4.306209 13 H 3.965757 3.394565 2.185519 1.090038 2.499550 14 C 2.490723 3.782359 4.212809 3.665443 2.641539 15 H 3.490691 4.663179 4.869748 4.031232 2.443411 16 H 2.776662 4.225310 4.913525 4.590792 3.722052 17 C 1.342980 2.440255 3.665532 4.212923 4.664192 18 H 2.140079 3.451487 4.590879 4.913645 4.936074 19 H 2.137621 2.700183 4.031356 4.869886 5.616550 11 12 13 14 15 11 H 0.000000 12 H 2.499525 0.000000 13 H 4.306194 2.459173 0.000000 14 C 4.664192 5.299219 4.562244 0.000000 15 H 5.616544 5.927430 4.749285 1.080115 0.000000 16 H 4.936082 5.996477 5.548716 1.080842 1.801064 17 C 2.641520 4.562331 5.299351 2.955447 4.035375 18 H 3.722038 5.548806 5.996625 2.716878 3.741312 19 H 2.443386 4.749417 5.927592 4.035368 5.115158 16 17 18 19 16 H 0.000000 17 C 2.716869 0.000000 18 H 2.102282 1.080843 0.000000 19 H 3.741291 1.080115 1.801065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3390662 0.9473784 0.8480085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1928020011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000129 0.000037 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 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) = -0.393897701093E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.22D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.63D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.84D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.67D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.30D-09 Max=9.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004779781 -0.006083000 -0.000003679 2 8 -0.001679088 -0.001734346 -0.000001756 3 8 -0.001087987 -0.002238547 -0.000002609 4 6 0.002565946 0.003488959 -0.000201668 5 6 0.001437863 0.002025440 -0.000038379 6 6 0.001437454 0.002025592 0.000041161 7 6 0.002566096 0.003488264 0.000207480 8 6 -0.000015855 0.000466193 0.000050229 9 6 -0.000015953 0.000465929 -0.000048471 10 1 0.000385673 0.000481373 0.000004863 11 1 0.000385766 0.000481295 -0.000004118 12 1 -0.000076323 -0.000054994 -0.000007346 13 1 -0.000076353 -0.000055092 0.000007362 14 6 -0.000320442 -0.000994885 0.000374571 15 1 -0.000020745 -0.000143135 0.000033597 16 1 -0.000181484 -0.000242259 0.000048865 17 6 -0.000322170 -0.000992057 -0.000376882 18 1 -0.000181657 -0.000241894 -0.000049336 19 1 -0.000020961 -0.000142835 -0.000033886 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083000 RMS 0.001485134 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.006031048 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 4.66329 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.238011 -0.888179 -0.000772 2 8 0 -2.555764 -0.381331 -0.000143 3 8 0 -0.619486 -2.153730 -0.002004 4 6 0 0.290490 1.013976 -1.412981 5 6 0 1.350119 0.235056 -0.744039 6 6 0 1.349822 0.233774 0.744663 7 6 0 0.290262 1.012021 1.414496 8 6 0 -0.539945 1.826388 0.730878 9 6 0 -0.539882 1.827347 -0.728378 10 1 0 0.251659 0.945004 -2.501025 11 1 0 0.251296 0.941633 2.502445 12 1 0 -1.272444 2.460055 1.230998 13 1 0 -1.272407 2.461588 -1.227730 14 6 0 2.295424 -0.376379 -1.476439 15 1 0 2.313553 -0.362976 -2.556282 16 1 0 3.114086 -0.937852 -1.048852 17 6 0 2.294516 -0.379417 1.476384 18 1 0 3.113034 -0.940610 1.048152 19 1 0 2.312231 -0.367878 2.556255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411867 0.000000 3 O 1.408614 2.624990 0.000000 4 C 2.819370 3.470470 3.585147 0.000000 5 C 2.917623 4.023585 3.183749 1.475471 0.000000 6 C 2.917419 4.023269 3.183687 2.527118 1.488703 7 C 2.819461 3.470231 3.585539 2.827478 2.527102 8 C 2.896806 3.077652 4.047812 2.438395 2.877510 9 C 2.896701 3.077721 4.047583 1.348989 2.471384 10 H 3.439613 3.986878 4.075064 1.090918 2.190351 11 H 3.439817 3.986573 4.075757 3.916291 3.499474 12 H 3.567788 3.352028 4.820131 3.394780 3.966010 13 H 3.567569 3.352039 4.819737 2.138351 3.474053 14 C 3.863250 5.070848 3.718822 2.440671 1.343080 15 H 4.406822 5.499494 4.281805 2.701095 2.137772 16 H 4.476794 5.792815 4.063719 3.451799 2.140140 17 C 3.862587 5.070045 3.718229 3.782341 2.489928 18 H 4.476001 5.791976 4.062782 4.224256 2.775249 19 H 4.406055 5.498430 4.281229 4.663882 3.490148 6 7 8 9 10 6 C 0.000000 7 C 1.475469 0.000000 8 C 2.471402 1.348990 0.000000 9 C 2.877551 2.438402 1.459256 0.000000 10 H 3.499471 3.916285 3.442190 2.132450 0.000000 11 H 2.190347 1.090919 2.132441 3.442190 5.003471 12 H 3.474065 2.138347 1.090050 2.185434 4.306537 13 H 3.966052 3.394782 2.185435 1.090049 2.498816 14 C 2.489928 3.782305 4.214707 3.668101 2.640607 15 H 3.490147 4.663839 4.872493 4.034952 2.442390 16 H 2.775253 4.224223 4.915323 4.593529 3.721215 17 C 1.343082 2.440689 3.668178 4.214807 4.663383 18 H 2.140141 3.451813 4.593604 4.915429 4.933524 19 H 2.137775 2.701128 4.035061 4.872615 5.616555 11 12 13 14 15 11 H 0.000000 12 H 2.498794 0.000000 13 H 4.306523 2.458729 0.000000 14 C 4.663381 5.301439 4.565669 0.000000 15 H 5.616549 5.930629 4.754189 1.080078 0.000000 16 H 4.933531 5.998761 5.552433 1.080874 1.801022 17 C 2.640591 4.565745 5.301555 2.952824 4.032744 18 H 3.721203 5.552511 5.998890 2.713006 3.736947 19 H 2.442369 4.754304 5.930772 4.032738 5.112539 16 17 18 19 16 H 0.000000 17 C 2.712998 0.000000 18 H 2.097006 1.080875 0.000000 19 H 3.736929 1.080078 1.801023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3329054 0.9439073 0.8426406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8247133067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000122 0.000048 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 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) = -0.467826119097E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.22D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.13D-07 Max=9.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.81D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=9.54D-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 16 -0.004311373 -0.005495018 -0.000003301 2 8 -0.001601110 -0.001756657 -0.000001747 3 8 -0.001126404 -0.002107025 -0.000002475 4 6 0.002292369 0.003114792 -0.000143489 5 6 0.001347286 0.001847296 -0.000039837 6 6 0.001346928 0.001847448 0.000042424 7 6 0.002292507 0.003114265 0.000148708 8 6 0.000105739 0.000499761 0.000042885 9 6 0.000105684 0.000499542 -0.000041185 10 1 0.000337441 0.000424491 0.000011695 11 1 0.000337520 0.000424434 -0.000011034 12 1 -0.000054030 -0.000039596 -0.000005865 13 1 -0.000054048 -0.000039675 0.000005893 14 6 -0.000315549 -0.000835214 0.000303812 15 1 -0.000027684 -0.000125768 0.000027796 16 1 -0.000165098 -0.000207590 0.000037584 17 6 -0.000317058 -0.000832715 -0.000305811 18 1 -0.000165249 -0.000207272 -0.000037995 19 1 -0.000027871 -0.000125499 -0.000028055 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495018 RMS 0.001348363 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 = 0.000000070 at pt 70 Maximum DWI gradient std dev = 0.006318451 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 4.93761 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.245663 -0.897930 -0.000777 2 8 0 -2.561593 -0.387894 -0.000149 3 8 0 -0.623733 -2.161362 -0.002013 4 6 0 0.301461 1.028426 -1.413627 5 6 0 1.356249 0.243978 -0.743979 6 6 0 1.355951 0.242698 0.744616 7 6 0 0.301234 1.026468 1.415166 8 6 0 -0.539321 1.829139 0.730915 9 6 0 -0.539258 1.830096 -0.728406 10 1 0 0.270349 0.968217 -2.502429 11 1 0 0.269991 0.964841 2.503885 12 1 0 -1.275563 2.458638 1.230813 13 1 0 -1.275527 2.460167 -1.227543 14 6 0 2.294092 -0.380266 -1.475322 15 1 0 2.311918 -0.369959 -2.555171 16 1 0 3.106342 -0.950180 -1.046604 17 6 0 2.293177 -0.383294 1.475258 18 1 0 3.105281 -0.952920 1.045881 19 1 0 2.310586 -0.374846 2.555130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411315 0.000000 3 O 1.408212 2.626880 0.000000 4 C 2.846152 3.492988 3.608793 0.000000 5 C 2.937048 4.037578 3.202578 1.475251 0.000000 6 C 2.936841 4.037261 3.202516 2.527317 1.488596 7 C 2.846242 3.492752 3.609186 2.828793 2.527302 8 C 2.910532 3.088572 4.058129 2.438671 2.877714 9 C 2.910426 3.088637 4.057897 1.348707 2.471632 10 H 3.469734 4.015014 4.104355 1.090909 2.189942 11 H 3.469936 4.014717 4.105047 3.918155 3.499747 12 H 3.575507 3.357363 4.825882 3.394933 3.966227 13 H 3.575284 3.357367 4.825483 2.138083 3.474417 14 C 3.869383 5.074828 3.722452 2.441065 1.343165 15 H 4.411356 5.502687 4.283198 2.701951 2.137904 16 H 4.476207 5.791090 4.058521 3.452092 2.140191 17 C 3.868710 5.074017 3.721857 3.782267 2.489240 18 H 4.475403 5.790241 4.057580 4.223306 2.774036 19 H 4.410576 5.501614 4.282621 4.664417 3.489674 6 7 8 9 10 6 C 0.000000 7 C 1.475249 0.000000 8 C 2.471647 1.348708 0.000000 9 C 2.877750 2.438677 1.459322 0.000000 10 H 3.499744 3.918150 3.442567 2.132008 0.000000 11 H 2.189938 1.090910 2.132000 3.442566 5.006315 12 H 3.474427 2.138079 1.090054 2.185349 4.306773 13 H 3.966264 3.394934 2.185349 1.090054 2.498196 14 C 2.489240 3.782235 4.216300 3.670349 2.639866 15 H 3.489673 4.664379 4.874829 4.038133 2.441618 16 H 2.774039 4.223278 4.916812 4.595822 3.720554 17 C 1.343167 2.441081 3.670416 4.216387 4.662661 18 H 2.140191 3.452105 4.595887 4.916903 4.931339 19 H 2.137908 2.701980 4.038228 4.874935 5.616519 11 12 13 14 15 11 H 0.000000 12 H 2.498175 0.000000 13 H 4.306760 2.458356 0.000000 14 C 4.662659 5.303299 4.568548 0.000000 15 H 5.616512 5.933351 4.758357 1.080046 0.000000 16 H 4.931345 6.000646 5.555535 1.080902 1.800983 17 C 2.639853 4.568614 5.303399 2.950581 4.030494 18 H 3.720545 5.555602 6.000758 2.709690 3.733208 19 H 2.441601 4.758457 5.933474 4.030489 5.110303 16 17 18 19 16 H 0.000000 17 C 2.709683 0.000000 18 H 2.092487 1.080903 0.000000 19 H 3.733192 1.080045 1.800983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3267821 0.9402796 0.8371938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4505893026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000120 0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 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) = -0.534564117442E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=2.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.04D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=4.66D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=9.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003893938 -0.004967263 -0.000002960 2 8 -0.001524157 -0.001753395 -0.000001724 3 8 -0.001146532 -0.001981348 -0.000002349 4 6 0.002039138 0.002763046 -0.000100022 5 6 0.001244761 0.001664177 -0.000040332 6 6 0.001244459 0.001664331 0.000042707 7 6 0.002039263 0.002762652 0.000104671 8 6 0.000216270 0.000536213 0.000036307 9 6 0.000216250 0.000536037 -0.000034659 10 1 0.000293247 0.000371336 0.000015945 11 1 0.000293315 0.000371297 -0.000015364 12 1 -0.000033544 -0.000023923 -0.000004671 13 1 -0.000033555 -0.000023984 0.000004710 14 6 -0.000297443 -0.000679079 0.000241547 15 1 -0.000031296 -0.000106969 0.000022658 16 1 -0.000147958 -0.000174886 0.000027749 17 6 -0.000298739 -0.000676895 -0.000243232 18 1 -0.000148088 -0.000174614 -0.000028101 19 1 -0.000031454 -0.000106730 -0.000022882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967263 RMS 0.001222516 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 = 0.000000072 at pt 69 Maximum DWI gradient std dev = 0.006533553 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 5.21192 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.253348 -0.907725 -0.000783 2 8 0 -2.567745 -0.395123 -0.000156 3 8 0 -0.628501 -2.169329 -0.002022 4 6 0 0.312275 1.042619 -1.414132 5 6 0 1.362479 0.252879 -0.743922 6 6 0 1.362179 0.251600 0.744572 7 6 0 0.312049 1.040659 1.415695 8 6 0 -0.538036 1.832379 0.730936 9 6 0 -0.537973 1.833335 -0.728418 10 1 0 0.288346 0.990689 -2.503526 11 1 0 0.287992 0.987308 2.505018 12 1 0 -1.277667 2.458029 1.230657 13 1 0 -1.277632 2.459555 -1.227384 14 6 0 2.292747 -0.383746 -1.474392 15 1 0 2.309972 -0.376469 -2.554248 16 1 0 3.098786 -0.961758 -1.044739 17 6 0 2.291825 -0.386763 1.474320 18 1 0 3.097716 -0.964482 1.043993 19 1 0 2.308630 -0.381342 2.554193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410816 0.000000 3 O 1.407863 2.628399 0.000000 4 C 2.872730 3.515814 3.632592 0.000000 5 C 2.956655 4.052130 3.222034 1.475059 0.000000 6 C 2.956446 4.051811 3.221972 2.527451 1.488495 7 C 2.872818 3.515582 3.632985 2.829828 2.527439 8 C 2.924937 3.100965 4.069284 2.438866 2.877843 9 C 2.924829 3.101026 4.069049 1.348465 2.471800 10 H 3.499217 4.042844 4.133260 1.090893 2.189596 11 H 3.499417 4.042554 4.133952 3.919616 3.499932 12 H 3.584040 3.364473 4.832531 3.395028 3.966361 13 H 3.583813 3.364471 4.832126 2.137847 3.474671 14 C 3.875677 5.079162 3.726911 2.441397 1.343234 15 H 4.415843 5.505984 4.285187 2.702678 2.138014 16 H 4.475917 5.789801 4.054398 3.452335 2.140233 17 C 3.874995 5.078344 3.726316 3.782183 2.488659 18 H 4.475102 5.788943 4.053454 4.222501 2.773023 19 H 4.415051 5.504900 4.284608 4.664837 3.489270 6 7 8 9 10 6 C 0.000000 7 C 1.475057 0.000000 8 C 2.471813 1.348465 0.000000 9 C 2.877874 2.438872 1.459355 0.000000 10 H 3.499930 3.919612 3.442832 2.131634 0.000000 11 H 2.189592 1.090894 2.131627 3.442832 5.008545 12 H 3.474679 2.137843 1.090052 2.185261 4.306926 13 H 3.966393 3.395028 2.185262 1.090052 2.497678 14 C 2.488659 3.782156 4.217584 3.672179 2.639283 15 H 3.489269 4.664805 4.876740 4.040752 2.441038 16 H 2.773026 4.222477 4.917997 4.597675 3.720038 17 C 1.343236 2.441411 3.672237 4.217659 4.662034 18 H 2.140233 3.452346 4.597730 4.918074 4.929517 19 H 2.138017 2.702703 4.040833 4.876831 5.616452 11 12 13 14 15 11 H 0.000000 12 H 2.497660 0.000000 13 H 4.306914 2.458041 0.000000 14 C 4.662032 5.304794 4.570884 0.000000 15 H 5.616446 5.935574 4.761776 1.080018 0.000000 16 H 4.929522 6.002142 5.558037 1.080925 1.800947 17 C 2.639272 4.570940 5.304880 2.948714 4.028622 18 H 3.720030 5.558093 6.002237 2.706934 3.730099 19 H 2.441025 4.761860 5.935680 4.028617 5.108443 16 17 18 19 16 H 0.000000 17 C 2.706928 0.000000 18 H 2.088733 1.080925 0.000000 19 H 3.730085 1.080017 1.800947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3207000 0.9364668 0.8316543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0693506556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000124 0.000095 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594648754344E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.79D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.17D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=9.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.74D-07 Max=1.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.62D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.07D-09 Max=9.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003524207 -0.004496587 -0.000002659 2 8 -0.001447482 -0.001727055 -0.000001685 3 8 -0.001150668 -0.001861429 -0.000002226 4 6 0.001805647 0.002434704 -0.000068089 5 6 0.001134838 0.001482316 -0.000039665 6 6 0.001134579 0.001482460 0.000041815 7 6 0.001805764 0.002434418 0.000072201 8 6 0.000313165 0.000574458 0.000030115 9 6 0.000313160 0.000574326 -0.000028509 10 1 0.000253010 0.000321990 0.000018006 11 1 0.000253070 0.000321966 -0.000017501 12 1 -0.000015172 -0.000008356 -0.000003671 13 1 -0.000015176 -0.000008403 0.000003723 14 6 -0.000267340 -0.000531076 0.000188552 15 1 -0.000031902 -0.000087907 0.000018201 16 1 -0.000130358 -0.000144594 0.000019566 17 6 -0.000268425 -0.000529171 -0.000189920 18 1 -0.000130468 -0.000144363 -0.000019864 19 1 -0.000032035 -0.000087698 -0.000018390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496587 RMS 0.001107637 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 = 0.000000073 at pt 69 Maximum DWI gradient std dev = 0.006640455 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 5.48622 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.261100 -0.917602 -0.000789 2 8 0 -2.574232 -0.402997 -0.000164 3 8 0 -0.633794 -2.177651 -0.002032 4 6 0 0.322897 1.056498 -1.414519 5 6 0 1.368742 0.261678 -0.743868 6 6 0 1.368441 0.260401 0.744530 7 6 0 0.322671 1.054537 1.416105 8 6 0 -0.536031 1.836190 0.730945 9 6 0 -0.535968 1.837145 -0.728417 10 1 0 0.305570 1.012290 -2.504356 11 1 0 0.305220 1.008904 2.505883 12 1 0 -1.278648 2.458393 1.230525 13 1 0 -1.278613 2.459916 -1.227247 14 6 0 2.291460 -0.386742 -1.473641 15 1 0 2.307858 -0.382338 -2.553502 16 1 0 3.091539 -0.972458 -1.043240 17 6 0 2.290532 -0.389748 1.473561 18 1 0 3.090460 -0.975167 1.042474 19 1 0 2.306507 -0.387198 2.553433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410367 0.000000 3 O 1.407565 2.629582 0.000000 4 C 2.899095 3.538910 3.656514 0.000000 5 C 2.976397 4.067178 3.242036 1.474891 0.000000 6 C 2.976185 4.066859 3.241974 2.527534 1.488399 7 C 2.899181 3.538682 3.656908 2.830625 2.527524 8 C 2.940158 3.114923 4.081388 2.438994 2.877902 9 C 2.940049 3.114982 4.081151 1.348255 2.471893 10 H 3.528001 4.070292 4.161701 1.090872 2.189308 11 H 3.528199 4.070010 4.162393 3.920730 3.500044 12 H 3.593576 3.373528 4.840242 3.395072 3.966417 13 H 3.593346 3.373520 4.839832 2.137636 3.474823 14 C 3.882240 5.083932 3.732305 2.441655 1.343289 15 H 4.420443 5.509516 4.287944 2.703258 2.138099 16 H 4.476067 5.789063 4.051506 3.452519 2.140267 17 C 3.881549 5.083106 3.731709 3.782092 2.488181 18 H 4.475241 5.788196 4.050559 4.221834 2.772204 19 H 4.419638 5.508423 4.287364 4.665149 3.488931 6 7 8 9 10 6 C 0.000000 7 C 1.474890 0.000000 8 C 2.471904 1.348256 0.000000 9 C 2.877928 2.438998 1.459363 0.000000 10 H 3.500043 3.920727 3.443005 2.131322 0.000000 11 H 2.189306 1.090872 2.131316 3.443004 5.010240 12 H 3.474830 2.137633 1.090045 2.185173 4.307006 13 H 3.966443 3.395072 2.185173 1.090045 2.497252 14 C 2.488180 3.782069 4.218569 3.673606 2.638829 15 H 3.488930 4.665122 4.878234 4.042819 2.440606 16 H 2.772207 4.221815 4.918892 4.599107 3.719638 17 C 1.343290 2.441667 3.673653 4.218632 4.661502 18 H 2.140267 3.452529 4.599153 4.918956 4.928042 19 H 2.138102 2.703280 4.042887 4.878310 5.616365 11 12 13 14 15 11 H 0.000000 12 H 2.497237 0.000000 13 H 4.306997 2.457772 0.000000 14 C 4.661501 5.305938 4.572701 0.000000 15 H 5.616359 5.937309 4.764467 1.079994 0.000000 16 H 4.928047 6.003273 5.559971 1.080941 1.800913 17 C 2.638822 4.572747 5.306010 2.947203 4.027106 18 H 3.719633 5.560018 6.003351 2.704714 3.727593 19 H 2.440597 4.764537 5.937398 4.027102 5.106937 16 17 18 19 16 H 0.000000 17 C 2.704709 0.000000 18 H 2.085716 1.080942 0.000000 19 H 3.727581 1.079994 1.800913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3146683 0.9324430 0.8260096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6801206875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000135 0.000129 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648648591516E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.78D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.14D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=8.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.69D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.57D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.99D-09 Max=9.20D-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 16 -0.003198306 -0.004079480 -0.000002391 2 8 -0.001370665 -0.001680405 -0.000001634 3 8 -0.001141202 -0.001747271 -0.000002110 4 6 0.001591786 0.002131163 -0.000045220 5 6 0.001021806 0.001307189 -0.000037775 6 6 0.001021597 0.001307336 0.000039703 7 6 0.001591898 0.002130960 0.000048828 8 6 0.000394633 0.000612653 0.000024120 9 6 0.000394640 0.000612552 -0.000022552 10 1 0.000216661 0.000276580 0.000018246 11 1 0.000216711 0.000276565 -0.000017811 12 1 0.000000854 0.000006644 -0.000002813 13 1 0.000000853 0.000006608 0.000002879 14 6 -0.000227434 -0.000394928 0.000144836 15 1 -0.000029986 -0.000069526 0.000014413 16 1 -0.000112670 -0.000117102 0.000013085 17 6 -0.000228324 -0.000393288 -0.000145910 18 1 -0.000112761 -0.000116906 -0.000013329 19 1 -0.000030093 -0.000069344 -0.000014566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079480 RMS 0.001003725 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 = 0.000000073 at pt 69 Maximum DWI gradient std dev = 0.006600498 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 5.76051 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.268945 -0.927589 -0.000795 2 8 0 -2.581054 -0.411479 -0.000172 3 8 0 -0.639608 -2.186343 -0.002043 4 6 0 0.333279 1.069997 -1.414806 5 6 0 1.374975 0.270296 -0.743818 6 6 0 1.374673 0.269020 0.744493 7 6 0 0.333054 1.068035 1.416415 8 6 0 -0.533262 1.840649 0.730945 9 6 0 -0.533199 1.841603 -0.728406 10 1 0 0.321932 1.032873 -2.504959 11 1 0 0.321585 1.029484 2.506518 12 1 0 -1.278412 2.459884 1.230414 13 1 0 -1.278378 2.461405 -1.227129 14 6 0 2.290309 -0.389187 -1.473051 15 1 0 2.305735 -0.387425 -2.552914 16 1 0 3.084731 -0.982158 -1.042078 17 6 0 2.289375 -0.392183 1.472963 18 1 0 3.083644 -0.984852 1.041292 19 1 0 2.304376 -0.392272 2.552834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409964 0.000000 3 O 1.407313 2.630467 0.000000 4 C 2.925218 3.562203 3.680510 0.000000 5 C 2.996218 4.082645 3.262491 1.474747 0.000000 6 C 2.996005 4.082325 3.262430 2.527575 1.488311 7 C 2.925303 3.561980 3.680905 2.831221 2.527566 8 C 2.956317 3.130505 4.094538 2.439066 2.877899 9 C 2.956208 3.130561 4.094298 1.348074 2.471917 10 H 3.556001 4.097248 4.189571 1.090845 2.189074 11 H 3.556197 4.096972 4.190264 3.921551 3.500097 12 H 3.604294 3.384663 4.849170 3.395073 3.966403 13 H 3.604062 3.384649 4.848755 2.137446 3.474886 14 C 3.889178 5.089209 3.738723 2.441839 1.343330 15 H 4.425317 5.513417 4.291631 2.703692 2.138163 16 H 4.476801 5.788986 4.049992 3.452645 2.140296 17 C 3.888479 5.088377 3.738127 3.781996 2.487795 18 H 4.475965 5.788109 4.049041 4.221295 2.771563 19 H 4.424501 5.512316 4.291051 4.665363 3.488652 6 7 8 9 10 6 C 0.000000 7 C 1.474746 0.000000 8 C 2.471926 1.348075 0.000000 9 C 2.877920 2.439070 1.459351 0.000000 10 H 3.500096 3.921548 3.443100 2.131064 0.000000 11 H 2.189072 1.090845 2.131059 3.443099 5.011479 12 H 3.474891 2.137444 1.090032 2.185083 4.307026 13 H 3.966425 3.395073 2.185083 1.090032 2.496907 14 C 2.487795 3.781978 4.219279 3.674659 2.638484 15 H 3.488651 4.665341 4.879338 4.044372 2.440291 16 H 2.771566 4.221280 4.919524 4.600156 3.719332 17 C 1.343331 2.441849 3.674699 4.219331 4.661061 18 H 2.140296 3.452652 4.600194 4.919577 4.926882 19 H 2.138165 2.703711 4.044429 4.879402 5.616262 11 12 13 14 15 11 H 0.000000 12 H 2.496894 0.000000 13 H 4.307018 2.457543 0.000000 14 C 4.661059 5.306760 4.574044 0.000000 15 H 5.616257 5.938590 4.766487 1.079975 0.000000 16 H 4.926887 6.004073 5.561393 1.080953 1.800880 17 C 2.638479 4.574082 5.306819 2.946016 4.025914 18 H 3.719329 5.561431 6.004137 2.702983 3.725638 19 H 2.440286 4.766546 5.938663 4.025910 5.105750 16 17 18 19 16 H 0.000000 17 C 2.702979 0.000000 18 H 2.083371 1.080953 0.000000 19 H 3.725629 1.079975 1.800880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087021 0.9281868 0.8202507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2823856361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000152 0.000169 0.000000 Rot= 1.000000 0.000000 0.000000 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697159127805E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.76D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.10D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.51D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.50D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.91D-09 Max=9.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002912221 -0.003712038 -0.000002156 2 8 -0.001293558 -0.001616628 -0.000001572 3 8 -0.001120534 -0.001639150 -0.000001999 4 6 0.001397683 0.001854118 -0.000029396 5 6 0.000909690 0.001143354 -0.000034737 6 6 0.000909527 0.001143496 0.000036449 7 6 0.001397791 0.001853982 0.000032542 8 6 0.000459803 0.000648435 0.000018340 9 6 0.000459811 0.000648362 -0.000016807 10 1 0.000184194 0.000235334 0.000017033 11 1 0.000184238 0.000235326 -0.000016661 12 1 0.000014409 0.000020572 -0.000002075 13 1 0.000014408 0.000020546 0.000002154 14 6 -0.000180736 -0.000273438 0.000109786 15 1 -0.000026175 -0.000052589 0.000011244 16 1 -0.000095273 -0.000092692 0.000008224 17 6 -0.000181450 -0.000272031 -0.000110586 18 1 -0.000095347 -0.000092529 -0.000008420 19 1 -0.000026259 -0.000052431 -0.000011363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712038 RMS 0.000910676 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 = 0.000000072 at pt 69 Maximum DWI gradient std dev = 0.006381947 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27428 NET REACTION COORDINATE UP TO THIS POINT = 6.03479 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.276904 -0.937709 -0.000801 2 8 0 -2.588193 -0.420504 -0.000181 3 8 0 -0.645928 -2.195405 -0.002054 4 6 0 0.343368 1.083046 -1.415010 5 6 0 1.381112 0.278662 -0.743770 6 6 0 1.380810 0.277388 0.744458 7 6 0 0.343144 1.081082 1.416642 8 6 0 -0.529709 1.845819 0.730937 9 6 0 -0.529646 1.846773 -0.728386 10 1 0 0.337337 1.052292 -2.505374 11 1 0 0.336994 1.048900 2.506964 12 1 0 -1.276900 2.462629 1.230321 13 1 0 -1.276866 2.464148 -1.227028 14 6 0 2.289374 -0.391028 -1.472599 15 1 0 2.303761 -0.391621 -2.552463 16 1 0 3.078492 -0.990748 -1.041206 17 6 0 2.288435 -0.394015 1.472506 18 1 0 3.077399 -0.993428 1.040403 19 1 0 2.302395 -0.396455 2.552373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409603 0.000000 3 O 1.407101 2.631097 0.000000 4 C 2.951054 3.585590 3.704510 0.000000 5 C 3.016058 4.098432 3.283298 1.474621 0.000000 6 C 3.015843 4.098112 3.283238 2.527582 1.488229 7 C 2.951138 3.585371 3.704907 2.831652 2.527575 8 C 2.973511 3.147716 4.108805 2.439093 2.877843 9 C 2.973401 3.147769 4.108562 1.347918 2.471883 10 H 3.583122 4.123573 4.216748 1.090815 2.188885 11 H 3.583318 4.123305 4.217443 3.922128 3.500104 12 H 3.616346 3.397953 4.859440 3.395039 3.966330 13 H 3.616112 3.397934 4.859021 2.137274 3.474872 14 C 3.896587 5.095051 3.746235 2.441956 1.343360 15 H 4.430615 5.517807 4.296381 2.703993 2.138207 16 H 4.478251 5.789666 4.049981 3.452717 2.140320 17 C 3.895879 5.094213 3.745640 3.781897 2.487491 18 H 4.477406 5.788781 4.049028 4.220867 2.771078 19 H 4.429789 5.516698 4.295803 4.665494 3.488424 6 7 8 9 10 6 C 0.000000 7 C 1.474621 0.000000 8 C 2.471890 1.347919 0.000000 9 C 2.877860 2.439096 1.459324 0.000000 10 H 3.500103 3.922126 3.443133 2.130855 0.000000 11 H 2.188883 1.090815 2.130851 3.443132 5.012339 12 H 3.474876 2.137271 1.090015 2.184995 4.306998 13 H 3.966348 3.395039 2.184995 1.090015 2.496629 14 C 2.487491 3.781882 4.219749 3.675388 2.638227 15 H 3.488423 4.665476 4.880102 4.045473 2.440066 16 H 2.771081 4.220856 4.919930 4.600874 3.719104 17 C 1.343361 2.441964 3.675420 4.219791 4.660699 18 H 2.140320 3.452723 4.600904 4.919972 4.925997 19 H 2.138209 2.704009 4.045520 4.880154 5.616148 11 12 13 14 15 11 H 0.000000 12 H 2.496618 0.000000 13 H 4.306991 2.457350 0.000000 14 C 4.660698 5.307301 4.574975 0.000000 15 H 5.616144 5.939472 4.767922 1.079960 0.000000 16 H 4.926001 6.004589 5.562372 1.080959 1.800850 17 C 2.638224 4.575006 5.307349 2.945107 4.024999 18 H 3.719102 5.562402 6.004639 2.701675 3.724161 19 H 2.440064 4.767969 5.939531 4.024996 5.104838 16 17 18 19 16 H 0.000000 17 C 2.701672 0.000000 18 H 2.081611 1.080959 0.000000 19 H 3.724153 1.079959 1.800850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3028220 0.9236845 0.8143758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8761429118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000174 0.000213 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740792278611E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.75D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.04D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.61D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.61D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.44D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=9.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002661813 -0.003390228 -0.000001948 2 8 -0.001216413 -0.001539286 -0.000001503 3 8 -0.001091145 -0.001537462 -0.000001895 4 6 0.001223592 0.001605318 -0.000018909 5 6 0.000802130 0.000994295 -0.000030771 6 6 0.000802008 0.000994436 0.000032280 7 6 0.001223697 0.001605234 0.000021637 8 6 0.000508698 0.000679244 0.000012945 9 6 0.000508700 0.000679190 -0.000011443 10 1 0.000155603 0.000198500 0.000014801 11 1 0.000155640 0.000198497 -0.000014485 12 1 0.000025482 0.000032939 -0.000001451 13 1 0.000025481 0.000032921 0.000001542 14 6 -0.000130708 -0.000168387 0.000082365 15 1 -0.000021152 -0.000037601 0.000008631 16 1 -0.000078632 -0.000071548 0.000004787 17 6 -0.000131264 -0.000167188 -0.000082922 18 1 -0.000078690 -0.000071411 -0.000004941 19 1 -0.000021217 -0.000037464 -0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390228 RMS 0.000828232 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 = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.005977839 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27427 NET REACTION COORDINATE UP TO THIS POINT = 6.30907 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.284984 -0.947973 -0.000807 2 8 0 -2.595617 -0.429985 -0.000190 3 8 0 -0.652727 -2.204827 -0.002065 4 6 0 0.353112 1.095579 -1.415148 5 6 0 1.387095 0.286714 -0.743727 6 6 0 1.386792 0.285442 0.744427 7 6 0 0.352889 1.093615 1.416801 8 6 0 -0.525377 1.851735 0.730924 9 6 0 -0.525314 1.852688 -0.728361 10 1 0 0.351708 1.070420 -2.505639 11 1 0 0.351367 1.067026 2.507258 12 1 0 -1.274093 2.466707 1.230244 13 1 0 -1.274059 2.468224 -1.226942 14 6 0 2.288725 -0.392234 -1.472261 15 1 0 2.302084 -0.394859 -2.552123 16 1 0 3.072937 -0.998149 -1.040573 17 6 0 2.287781 -0.395212 1.472164 18 1 0 3.071837 -1.000816 1.039756 19 1 0 2.300712 -0.399682 2.552025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409280 0.000000 3 O 1.406923 2.631518 0.000000 4 C 2.976547 3.608941 3.728431 0.000000 5 C 3.035851 4.114426 3.304348 1.474513 0.000000 6 C 3.035634 4.114107 3.304289 2.527564 1.488154 7 C 2.976630 3.608727 3.728829 2.831950 2.527558 8 C 2.991789 3.166492 4.124220 2.439086 2.877748 9 C 2.991678 3.166541 4.123975 1.347784 2.471804 10 H 3.609274 4.149122 4.243114 1.090782 2.188734 11 H 3.609468 4.148862 4.243811 3.922511 3.500074 12 H 3.629827 3.413388 4.871131 3.394980 3.966214 13 H 3.629592 3.413364 4.870707 2.137116 3.474799 14 C 3.904539 5.101491 3.754878 2.442017 1.343380 15 H 4.436463 5.522777 4.302288 2.704183 2.138234 16 H 4.480525 5.791175 4.051560 3.452745 2.140340 17 C 3.903824 5.100649 3.754284 3.781795 2.487254 18 H 4.479671 5.790282 4.050606 4.220532 2.770722 19 H 4.435627 5.521662 4.301712 4.665555 3.488239 6 7 8 9 10 6 C 0.000000 7 C 1.474513 0.000000 8 C 2.471810 1.347785 0.000000 9 C 2.877762 2.439088 1.459285 0.000000 10 H 3.500074 3.922509 3.443119 2.130687 0.000000 11 H 2.188733 1.090782 2.130683 3.443118 5.012899 12 H 3.474802 2.137114 1.089995 2.184908 4.306933 13 H 3.966228 3.394980 2.184908 1.089995 2.496405 14 C 2.487254 3.781784 4.220022 3.675851 2.638042 15 H 3.488238 4.665541 4.880585 4.046202 2.439912 16 H 2.770724 4.220524 4.920152 4.601321 3.718936 17 C 1.343381 2.442024 3.675876 4.220055 4.660405 18 H 2.140340 3.452750 4.601344 4.920185 4.925338 19 H 2.138236 2.704197 4.046240 4.880627 5.616029 11 12 13 14 15 11 H 0.000000 12 H 2.496396 0.000000 13 H 4.306927 2.457187 0.000000 14 C 4.660404 5.307613 4.575570 0.000000 15 H 5.616025 5.940026 4.768873 1.079948 0.000000 16 H 4.925342 6.004874 5.562989 1.080960 1.800820 17 C 2.638041 4.575594 5.307650 2.944427 4.024312 18 H 3.718937 5.563013 6.004913 2.700715 3.723076 19 H 2.439914 4.768911 5.940073 4.024310 5.104150 16 17 18 19 16 H 0.000000 17 C 2.700713 0.000000 18 H 2.080331 1.080961 0.000000 19 H 3.723071 1.079947 1.800821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2970528 0.9189330 0.8083915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4619983150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000201 0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 0.000085 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) = -0.780159028170E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=8.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.57D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.37D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002442973 -0.003109821 -0.000001768 2 8 -0.001139845 -0.001452283 -0.000001427 3 8 -0.001055528 -0.001442720 -0.000001797 4 6 0.001069605 0.001386160 -0.000012259 5 6 0.000702246 0.000862296 -0.000026224 6 6 0.000702157 0.000862432 0.000027553 7 6 0.001069710 0.001386117 0.000014617 8 6 0.000542227 0.000702741 0.000008204 9 6 0.000542222 0.000702700 -0.000006737 10 1 0.000130847 0.000166286 0.000012008 11 1 0.000130880 0.000166286 -0.000011743 12 1 0.000034182 0.000043332 -0.000000947 13 1 0.000034181 0.000043320 0.000001047 14 6 -0.000080899 -0.000080500 0.000061346 15 1 -0.000015590 -0.000024839 0.000006512 16 1 -0.000063211 -0.000053710 0.000002512 17 6 -0.000081317 -0.000079478 -0.000061694 18 1 -0.000063256 -0.000053597 -0.000002628 19 1 -0.000015638 -0.000024722 -0.000006573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109821 RMS 0.000755915 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 = 0.000000067 at pt 68 Maximum DWI gradient std dev = 0.005409592 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27427 NET REACTION COORDINATE UP TO THIS POINT = 6.58333 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.293184 -0.958383 -0.000812 2 8 0 -2.603274 -0.439814 -0.000200 3 8 0 -0.659963 -2.214584 -0.002078 4 6 0 0.362468 1.107548 -1.415235 5 6 0 1.392877 0.294412 -0.743686 6 6 0 1.392574 0.293141 0.744398 7 6 0 0.362245 1.105584 1.416909 8 6 0 -0.520305 1.858394 0.730907 9 6 0 -0.520242 1.859347 -0.728331 10 1 0 0.364995 1.087176 -2.505792 11 1 0 0.364658 1.083780 2.507437 12 1 0 -1.270028 2.472132 1.230184 13 1 0 -1.269995 2.473649 -1.226870 14 6 0 2.288416 -0.392799 -1.472011 15 1 0 2.300819 -0.397123 -2.551869 16 1 0 3.068147 -1.004327 -1.040127 17 6 0 2.287469 -0.395768 1.471911 18 1 0 3.067042 -1.006982 1.039297 19 1 0 2.299442 -0.401934 2.551765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408989 0.000000 3 O 1.406773 2.631780 0.000000 4 C 3.001641 3.632117 3.752192 0.000000 5 C 3.055532 4.130506 3.325537 1.474420 0.000000 6 C 3.055314 4.130188 3.325480 2.527527 1.488085 7 C 3.001723 3.631908 3.752592 2.832145 2.527523 8 C 3.011144 3.186697 4.140763 2.439054 2.877626 9 C 3.011033 3.186744 4.140516 1.347670 2.471696 10 H 3.634390 4.173764 4.268576 1.090749 2.188614 11 H 3.634582 4.173512 4.269276 3.922745 3.500020 12 H 3.644767 3.430862 4.884256 3.394904 3.966068 13 H 3.644530 3.430833 4.883828 2.136971 3.474684 14 C 3.913077 5.108529 3.764644 2.442037 1.343393 15 H 4.442945 5.528378 4.309389 2.704289 2.138248 16 H 4.483692 5.793543 4.054759 3.452742 2.140357 17 C 3.912355 5.107682 3.764052 3.781694 2.487070 18 H 4.482829 5.792643 4.053804 4.220271 2.770466 19 H 4.442100 5.527258 4.308816 4.665565 3.488088 6 7 8 9 10 6 C 0.000000 7 C 1.474419 0.000000 8 C 2.471701 1.347670 0.000000 9 C 2.877637 2.439056 1.459238 0.000000 10 H 3.500021 3.922744 3.443073 2.130553 0.000000 11 H 2.188614 1.090749 2.130550 3.443072 5.013230 12 H 3.474686 2.136969 1.089971 2.184826 4.306845 13 H 3.966079 3.394904 2.184826 1.089971 2.496224 14 C 2.487070 3.781685 4.220146 3.676109 2.637912 15 H 3.488087 4.665554 4.880852 4.046645 2.439812 16 H 2.770469 4.220267 4.920235 4.601562 3.718816 17 C 1.343394 2.442042 3.676129 4.220172 4.660167 18 H 2.140357 3.452746 4.601580 4.920260 4.924856 19 H 2.138250 2.704301 4.046675 4.880885 5.615907 11 12 13 14 15 11 H 0.000000 12 H 2.496216 0.000000 13 H 4.306840 2.457054 0.000000 14 C 4.660166 5.307750 4.575905 0.000000 15 H 5.615904 5.940328 4.769451 1.079938 0.000000 16 H 4.924861 6.004985 5.563332 1.080958 1.800793 17 C 2.637912 4.575923 5.307779 2.943924 4.023803 18 H 3.718818 5.563349 6.005014 2.700027 3.722297 19 H 2.439816 4.769481 5.940365 4.023802 5.103637 16 17 18 19 16 H 0.000000 17 C 2.700025 0.000000 18 H 2.079425 1.080959 0.000000 19 H 3.722294 1.079938 1.800793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2914213 0.9139405 0.8023134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0411446005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000230 0.000304 0.000000 Rot= 1.000000 0.000000 0.000000 0.000081 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) = -0.815846903367E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.93D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=8.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.29D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=9.11D-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 16 -0.002251679 -0.002866452 -0.000001609 2 8 -0.001064755 -0.001359663 -0.000001350 3 8 -0.001016130 -0.001355388 -0.000001707 4 6 0.000935434 0.001197214 -0.000008157 5 6 0.000612432 0.000748374 -0.000021533 6 6 0.000612372 0.000748508 0.000022701 7 6 0.000935539 0.001197203 0.000010197 8 6 0.000562041 0.000717234 0.000004382 9 6 0.000562026 0.000717199 -0.000002953 10 1 0.000109810 0.000138775 0.000009108 11 1 0.000109839 0.000138777 -0.000008886 12 1 0.000040719 0.000051484 -0.000000571 13 1 0.000040717 0.000051475 0.000000678 14 6 -0.000034492 -0.000009465 0.000045506 15 1 -0.000010072 -0.000014363 0.000004828 16 1 -0.000049432 -0.000039074 0.000001111 17 6 -0.000034797 -0.000008596 -0.000045681 18 1 -0.000049466 -0.000038979 -0.000001197 19 1 -0.000010106 -0.000014263 -0.000004866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866452 RMS 0.000693002 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 = 0.000000063 at pt 68 Maximum DWI gradient std dev = 0.004735419 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27427 NET REACTION COORDINATE UP TO THIS POINT = 6.85760 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.301488 -0.968929 -0.000818 2 8 0 -2.611102 -0.449872 -0.000210 3 8 0 -0.667588 -2.224642 -0.002090 4 6 0 0.371410 1.118932 -1.415285 5 6 0 1.398429 0.301736 -0.743649 6 6 0 1.398126 0.300467 0.744373 7 6 0 0.371189 1.116967 1.416978 8 6 0 -0.514560 1.865756 0.730889 9 6 0 -0.514498 1.866708 -0.728298 10 1 0 0.377196 1.102544 -2.505864 11 1 0 0.376862 1.099147 2.507535 12 1 0 -1.264795 2.478847 1.230137 13 1 0 -1.264761 2.480363 -1.226809 14 6 0 2.288476 -0.392744 -1.471826 15 1 0 2.300041 -0.398442 -2.551680 16 1 0 3.064161 -1.009301 -1.039817 17 6 0 2.287526 -0.395706 1.471725 18 1 0 3.063052 -1.011946 1.038977 19 1 0 2.298660 -0.403242 2.551572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408726 0.000000 3 O 1.406643 2.631930 0.000000 4 C 3.026296 3.654991 3.775728 0.000000 5 C 3.075051 4.146559 3.346777 1.474338 0.000000 6 C 3.074832 4.146241 3.346723 2.527479 1.488022 7 C 3.026377 3.654786 3.776131 2.832263 2.527476 8 C 3.031516 3.208134 4.158368 2.439006 2.877490 9 C 3.031405 3.208177 4.158119 1.347573 2.471571 10 H 3.658447 4.197406 4.293090 1.090717 2.188518 11 H 3.658638 4.197162 4.293794 3.922873 3.499951 12 H 3.661115 3.450173 4.898760 3.394818 3.965905 13 H 3.660877 3.450138 4.898328 2.136837 3.474542 14 C 3.922206 5.116129 3.775485 2.442029 1.343402 15 H 4.450097 5.534615 4.317665 2.704336 2.138253 16 H 4.487766 5.796753 4.059542 3.452718 2.140373 17 C 3.921478 5.115279 3.774896 3.781594 2.486926 18 H 4.486895 5.795848 4.058586 4.220068 2.770285 19 H 4.449243 5.533491 4.317095 4.665539 3.487963 6 7 8 9 10 6 C 0.000000 7 C 1.474337 0.000000 8 C 2.471574 1.347573 0.000000 9 C 2.877499 2.439008 1.459187 0.000000 10 H 3.499952 3.922873 3.443006 2.130447 0.000000 11 H 2.188518 1.090717 2.130445 3.443005 5.013400 12 H 3.474544 2.136836 1.089946 2.184749 4.306744 13 H 3.965914 3.394818 2.184748 1.089946 2.496075 14 C 2.486926 3.781588 4.220164 3.676224 2.637823 15 H 3.487963 4.665531 4.880966 4.046882 2.439751 16 H 2.770288 4.220066 4.920223 4.601659 3.718731 17 C 1.343403 2.442033 3.676239 4.220184 4.659971 18 H 2.140373 3.452721 4.601673 4.920240 4.924508 19 H 2.138255 2.704346 4.046905 4.880991 5.615787 11 12 13 14 15 11 H 0.000000 12 H 2.496068 0.000000 13 H 4.306740 2.456947 0.000000 14 C 4.659970 5.307765 4.576054 0.000000 15 H 5.615785 5.940453 4.769760 1.079931 0.000000 16 H 4.924513 6.004975 5.563478 1.080954 1.800766 17 C 2.637825 4.576068 5.307787 2.943553 4.023426 18 H 3.718735 5.563491 6.004995 2.699539 3.721745 19 H 2.439757 4.769784 5.940481 4.023425 5.103254 16 17 18 19 16 H 0.000000 17 C 2.699538 0.000000 18 H 2.078795 1.080955 0.000000 19 H 3.721743 1.079930 1.800766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2859526 0.9087252 0.7961638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6152029662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000260 0.000347 0.000000 Rot= 1.000000 0.000000 0.000000 0.000076 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) = -0.848396755123E-02 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.69D-04 Max=2.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.86D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.43D-05 Max=2.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.30D-07 Max=7.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.50D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.22D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=9.07D-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 16 -0.002084144 -0.002655571 -0.000001468 2 8 -0.000992155 -0.001265351 -0.000001274 3 8 -0.000975165 -0.001275812 -0.000001625 4 6 0.000820318 0.001037826 -0.000005602 5 6 0.000534143 0.000652332 -0.000017109 6 6 0.000534110 0.000652463 0.000018142 7 6 0.000820423 0.001037839 0.000007371 8 6 0.000570262 0.000722033 0.000001636 9 6 0.000570237 0.000722004 -0.000000251 10 1 0.000092285 0.000115868 0.000006476 11 1 0.000092310 0.000115872 -0.000006289 12 1 0.000045360 0.000057326 -0.000000317 13 1 0.000045356 0.000057321 0.000000429 14 6 0.000006101 0.000045925 0.000033758 15 1 -0.000005049 -0.000006077 0.000003526 16 1 -0.000037591 -0.000027377 0.000000320 17 6 0.000005886 0.000046667 -0.000033795 18 1 -0.000037616 -0.000027298 -0.000000380 19 1 -0.000005071 -0.000005990 -0.000003547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655571 RMS 0.000638548 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 = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.004034459 at pt 35 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27428 NET REACTION COORDINATE UP TO THIS POINT = 7.13188 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.309877 -0.979597 -0.000824 2 8 0 -2.619035 -0.460044 -0.000220 3 8 0 -0.675550 -2.234964 -0.002104 4 6 0 0.379938 1.129740 -1.415308 5 6 0 1.403741 0.308694 -0.743615 6 6 0 1.403438 0.307427 0.744350 7 6 0 0.379718 1.127776 1.417020 8 6 0 -0.508234 1.873745 0.730870 9 6 0 -0.508172 1.874697 -0.728264 10 1 0 0.388361 1.116579 -2.505884 11 1 0 0.388031 1.113182 2.507577 12 1 0 -1.258526 2.486731 1.230102 13 1 0 -1.258494 2.488246 -1.226760 14 6 0 2.288907 -0.392116 -1.471687 15 1 0 2.299773 -0.398888 -2.551536 16 1 0 3.060967 -1.013143 -1.039602 17 6 0 2.287954 -0.395071 1.471586 18 1 0 3.059854 -1.015778 1.038755 19 1 0 2.298389 -0.403678 2.551426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408485 0.000000 3 O 1.406528 2.632011 0.000000 4 C 3.050498 3.677462 3.799004 0.000000 5 C 3.094375 4.162490 3.368009 1.474266 0.000000 6 C 3.094155 4.162173 3.367957 2.527424 1.487965 7 C 3.050579 3.677263 3.799411 2.832329 2.527422 8 C 3.052797 3.230564 4.176930 2.438950 2.877350 9 C 3.052686 3.230605 4.176678 1.347491 2.471440 10 H 3.681479 4.220014 4.316673 1.090687 2.188439 11 H 3.681670 4.219779 4.317382 3.922929 3.499874 12 H 3.678756 3.471046 4.914529 3.394729 3.965737 13 H 3.678517 3.471006 4.914094 2.136714 3.474388 14 C 3.931898 5.124229 3.787317 2.442005 1.343407 15 H 4.457906 5.541446 4.327046 2.704345 2.138252 16 H 4.492712 5.800747 4.065810 3.452683 2.140388 17 C 3.931165 5.123376 3.786731 3.781499 2.486812 18 H 4.491835 5.799836 4.064855 4.219908 2.770158 19 H 4.457045 5.540320 4.326481 4.665491 3.487859 6 7 8 9 10 6 C 0.000000 7 C 1.474266 0.000000 8 C 2.471442 1.347491 0.000000 9 C 2.877356 2.438951 1.459134 0.000000 10 H 3.499875 3.922929 3.442928 2.130363 0.000000 11 H 2.188439 1.090687 2.130360 3.442928 5.013462 12 H 3.474389 2.136713 1.089919 2.184677 4.306639 13 H 3.965744 3.394729 2.184677 1.089919 2.495948 14 C 2.486812 3.781495 4.220117 3.676244 2.637764 15 H 3.487859 4.665485 4.880979 4.046982 2.439717 16 H 2.770161 4.219908 4.920152 4.601663 3.718672 17 C 1.343408 2.442008 3.676256 4.220131 4.659808 18 H 2.140388 3.452686 4.601673 4.920164 4.924255 19 H 2.138254 2.704353 4.047001 4.880998 5.615672 11 12 13 14 15 11 H 0.000000 12 H 2.495942 0.000000 13 H 4.306636 2.456862 0.000000 14 C 4.659807 5.307703 4.576082 0.000000 15 H 5.615669 5.940461 4.769888 1.079925 0.000000 16 H 4.924259 6.004889 5.563496 1.080948 1.800741 17 C 2.637767 4.576092 5.307719 2.943275 4.023141 18 H 3.718676 5.563505 6.004904 2.699191 3.721352 19 H 2.439725 4.769906 5.940482 4.023141 5.102964 16 17 18 19 16 H 0.000000 17 C 2.699191 0.000000 18 H 2.078359 1.080949 0.000000 19 H 3.721351 1.079924 1.800741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2806673 0.9033122 0.7899685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1859676426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000288 0.000385 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.878284724632E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.80D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.60D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.47D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.15D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=9.03D-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 16 -0.001936842 -0.002472694 -0.000001342 2 8 -0.000923016 -0.001172756 -0.000001201 3 8 -0.000934502 -0.001204043 -0.000001551 4 6 0.000723009 0.000906042 -0.000003893 5 6 0.000467826 0.000572989 -0.000013257 6 6 0.000467816 0.000573119 0.000014176 7 6 0.000723112 0.000906070 0.000005439 8 6 0.000569175 0.000717530 -0.000000050 9 6 0.000569141 0.000717501 0.000001387 10 1 0.000077953 0.000097243 0.000004337 11 1 0.000077976 0.000097248 -0.000004179 12 1 0.000048384 0.000060991 -0.000000169 13 1 0.000048378 0.000060986 0.000000283 14 6 0.000039492 0.000087513 0.000025186 15 1 -0.000000791 0.000000251 0.000002555 16 1 -0.000027820 -0.000018267 -0.000000085 17 6 0.000039349 0.000088148 -0.000025117 18 1 -0.000027838 -0.000018200 0.000000044 19 1 -0.000000804 0.000000327 -0.000002561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472694 RMS 0.000591476 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.003377549 at pt 35 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 7.40618 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.318327 -0.990368 -0.000830 2 8 0 -2.627014 -0.470230 -0.000231 3 8 0 -0.683803 -2.245518 -0.002117 4 6 0 0.388074 1.140013 -1.415315 5 6 0 1.408823 0.315316 -0.743584 6 6 0 1.408520 0.314051 0.744329 7 6 0 0.387855 1.138049 1.417044 8 6 0 -0.501427 1.882267 0.730851 9 6 0 -0.501365 1.883218 -0.728230 10 1 0 0.398584 1.129403 -2.505871 11 1 0 0.398256 1.126006 2.507586 12 1 0 -1.251384 2.495617 1.230078 13 1 0 -1.251352 2.497131 -1.226719 14 6 0 2.289686 -0.390980 -1.471579 15 1 0 2.299999 -0.398564 -2.551423 16 1 0 3.058509 -1.015969 -1.039452 17 6 0 2.288732 -0.393927 1.471479 18 1 0 3.057393 -1.018596 1.038599 19 1 0 2.298613 -0.403344 2.551312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408263 0.000000 3 O 1.406422 2.632056 0.000000 4 C 3.074264 3.699473 3.822024 0.000000 5 C 3.113494 4.178234 3.389207 1.474203 0.000000 6 C 3.113273 4.177918 3.389158 2.527367 1.487913 7 C 3.074343 3.699280 3.822434 2.832359 2.527365 8 C 3.074852 3.253743 4.196321 2.438890 2.877212 9 C 3.074742 3.253780 4.196068 1.347421 2.471310 10 H 3.703572 4.241616 4.339405 1.090659 2.188374 11 H 3.703762 4.241389 4.340120 3.922939 3.499795 12 H 3.697527 3.493174 4.931411 3.394641 3.965571 13 H 3.697289 3.493129 4.930972 2.136600 3.474230 14 C 3.942098 5.132747 3.800036 2.441973 1.343411 15 H 4.466323 5.548799 4.337427 2.704333 2.138247 16 H 4.498454 5.805427 4.073420 3.452644 2.140402 17 C 3.941360 5.131892 3.799453 3.781409 2.486719 18 H 4.497570 5.804512 4.072466 4.219780 2.770068 19 H 4.465455 5.547671 4.336867 4.665430 3.487770 6 7 8 9 10 6 C 0.000000 7 C 1.474203 0.000000 8 C 2.471312 1.347421 0.000000 9 C 2.877217 2.438891 1.459082 0.000000 10 H 3.499796 3.922939 3.442847 2.130295 0.000000 11 H 2.188374 1.090659 2.130293 3.442847 5.013459 12 H 3.474230 2.136599 1.089891 2.184612 4.306536 13 H 3.965576 3.394641 2.184612 1.089891 2.495837 14 C 2.486719 3.781406 4.220031 3.676209 2.637725 15 H 3.487769 4.665426 4.880932 4.046999 2.439700 16 H 2.770071 4.219782 4.920050 4.601614 3.718630 17 C 1.343411 2.441976 3.676218 4.220042 4.659669 18 H 2.140403 3.452647 4.601621 4.920058 4.924067 19 H 2.138249 2.704340 4.047014 4.880947 5.615562 11 12 13 14 15 11 H 0.000000 12 H 2.495832 0.000000 13 H 4.306533 2.456798 0.000000 14 C 4.659669 5.307596 4.576035 0.000000 15 H 5.615560 5.940400 4.769904 1.079919 0.000000 16 H 4.924072 6.004764 5.563439 1.080941 1.800717 17 C 2.637729 4.576043 5.307607 2.943060 4.022921 18 H 3.718635 5.563445 6.004772 2.698939 3.721067 19 H 2.439709 4.769918 5.940416 4.022920 5.102738 16 17 18 19 16 H 0.000000 17 C 2.698939 0.000000 18 H 2.078053 1.080942 0.000000 19 H 3.721067 1.079919 1.800717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755796 0.8977294 0.7837524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7551435702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000313 0.000418 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.905913633432E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.73D-05 Max=1.00D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.38D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.13D-07 Max=7.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.44D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.08D-08 Max=4.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=8.98D-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 16 -0.001806631 -0.002313505 -0.000001226 2 8 -0.000858108 -0.001084551 -0.000001134 3 8 -0.000895536 -0.001139834 -0.000001487 4 6 0.000641823 0.000798807 -0.000002625 5 6 0.000412985 0.000508478 -0.000010140 6 6 0.000412984 0.000508601 0.000010965 7 6 0.000641931 0.000798853 0.000003988 8 6 0.000560966 0.000705000 -0.000000855 9 6 0.000560927 0.000704976 0.000002138 10 1 0.000066433 0.000082418 0.000002759 11 1 0.000066455 0.000082424 -0.000002624 12 1 0.000050069 0.000062773 -0.000000101 13 1 0.000050063 0.000062769 0.000000215 14 6 0.000065340 0.000117483 0.000019029 15 1 0.000002595 0.000004909 0.000001856 16 1 -0.000020062 -0.000011334 -0.000000263 17 6 0.000065254 0.000118033 -0.000018881 18 1 -0.000020075 -0.000011276 0.000000238 19 1 0.000002587 0.000004974 -0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313505 RMS 0.000550688 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002807541 at pt 35 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 7.68048 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.326816 -1.001228 -0.000836 2 8 0 -2.634988 -0.480354 -0.000242 3 8 0 -0.692310 -2.256275 -0.002131 4 6 0 0.395860 1.149815 -1.415311 5 6 0 1.413698 0.321649 -0.743555 6 6 0 1.413396 0.320385 0.744311 7 6 0 0.395643 1.147852 1.417056 8 6 0 -0.494239 1.891217 0.730834 9 6 0 -0.494178 1.892168 -0.728196 10 1 0 0.407989 1.141177 -2.505842 11 1 0 0.407665 1.137781 2.507576 12 1 0 -1.243538 2.505320 1.230063 13 1 0 -1.243507 2.506833 -1.226687 14 6 0 2.290776 -0.389408 -1.471492 15 1 0 2.300669 -0.397588 -2.551331 16 1 0 3.056700 -1.017919 -1.039344 17 6 0 2.289821 -0.392350 1.471394 18 1 0 3.055582 -1.020537 1.038487 19 1 0 2.299283 -0.402359 2.551221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408056 0.000000 3 O 1.406323 2.632090 0.000000 4 C 3.097634 3.721009 3.844820 0.000000 5 C 3.132420 4.193755 3.410377 1.474147 0.000000 6 C 3.132198 4.193441 3.410330 2.527311 1.487867 7 C 3.097713 3.720821 3.845233 2.832367 2.527309 8 C 3.097541 3.277441 4.216415 2.438830 2.877081 9 C 3.097430 3.277475 4.216160 1.347361 2.471186 10 H 3.724849 4.262288 4.361411 1.090633 2.188317 11 H 3.725038 4.262070 4.362132 3.922923 3.499718 12 H 3.717246 3.516252 4.949237 3.394557 3.965412 13 H 3.717007 3.516201 4.948794 2.136493 3.474074 14 C 3.952736 5.141594 3.813530 2.441940 1.343413 15 H 4.475271 5.556582 4.348685 2.704310 2.138240 16 H 4.504885 5.810681 4.082207 3.452607 2.140418 17 C 3.951994 5.140738 3.812952 3.781326 2.486641 18 H 4.503996 5.809762 4.081253 4.219677 2.770003 19 H 4.474397 5.555454 4.348131 4.665365 3.487692 6 7 8 9 10 6 C 0.000000 7 C 1.474147 0.000000 8 C 2.471187 1.347361 0.000000 9 C 2.877085 2.438831 1.459031 0.000000 10 H 3.499719 3.922923 3.442767 2.130238 0.000000 11 H 2.188317 1.090633 2.130237 3.442767 5.013419 12 H 3.474074 2.136492 1.089863 2.184554 4.306438 13 H 3.965416 3.394557 2.184553 1.089863 2.495736 14 C 2.486641 3.781324 4.219929 3.676146 2.637699 15 H 3.487692 4.665362 4.880855 4.046970 2.439693 16 H 2.770006 4.219679 4.919936 4.601538 3.718600 17 C 1.343414 2.441943 3.676152 4.219937 4.659549 18 H 2.140418 3.452609 4.601543 4.919941 4.923923 19 H 2.138242 2.704317 4.046982 4.880866 5.615459 11 12 13 14 15 11 H 0.000000 12 H 2.495731 0.000000 13 H 4.306436 2.456750 0.000000 14 C 4.659549 5.307469 4.575948 0.000000 15 H 5.615457 5.940304 4.769856 1.079915 0.000000 16 H 4.923928 6.004620 5.563341 1.080934 1.800694 17 C 2.637704 4.575954 5.307477 2.942888 4.022743 18 H 3.718605 5.563345 6.004625 2.698749 3.720853 19 H 2.439703 4.769867 5.940315 4.022743 5.102554 16 17 18 19 16 H 0.000000 17 C 2.698749 0.000000 18 H 2.077832 1.080935 0.000000 19 H 3.720853 1.079915 1.800694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706969 0.8920036 0.7775368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3241618376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000334 0.000444 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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) = -0.931614284110E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.67D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.05D-07 Max=7.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.01D-08 Max=4.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.36D-09 Max=9.02D-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 16 -0.001690811 -0.002174070 -0.000001119 2 8 -0.000797914 -0.001002524 -0.000001073 3 8 -0.000859148 -0.001082664 -0.000001429 4 6 0.000574787 0.000712442 -0.000001602 5 6 0.000368417 0.000456579 -0.000007758 6 6 0.000368429 0.000456698 0.000008507 7 6 0.000574894 0.000712497 0.000002818 8 6 0.000547586 0.000686259 -0.000001038 9 6 0.000547542 0.000686233 0.000002266 10 1 0.000057302 0.000070809 0.000001688 11 1 0.000057322 0.000070816 -0.000001572 12 1 0.000050679 0.000063058 -0.000000086 13 1 0.000050672 0.000063056 0.000000198 14 6 0.000084140 0.000138072 0.000014667 15 1 0.000005126 0.000008206 0.000001369 16 1 -0.000014116 -0.000006167 -0.000000324 17 6 0.000084094 0.000138554 -0.000014463 18 1 -0.000014125 -0.000006119 0.000000309 19 1 0.000005124 0.000008263 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174070 RMS 0.000515155 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.002337176 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 7.95480 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.335322 -1.012161 -0.000841 2 8 0 -2.642917 -0.490362 -0.000253 3 8 0 -0.701043 -2.267216 -0.002146 4 6 0 0.403347 1.159221 -1.415300 5 6 0 1.418400 0.327746 -0.743529 6 6 0 1.418098 0.326484 0.744295 7 6 0 0.403131 1.157259 1.417062 8 6 0 -0.486764 1.900494 0.730818 9 6 0 -0.486703 1.901445 -0.728164 10 1 0 0.416715 1.152082 -2.505804 11 1 0 0.416395 1.148687 2.507556 12 1 0 -1.235148 2.515656 1.230054 13 1 0 -1.235118 2.517169 -1.226660 14 6 0 2.292128 -0.387476 -1.471418 15 1 0 2.301718 -0.396077 -2.551253 16 1 0 3.055439 -1.019140 -1.039262 17 6 0 2.291172 -0.390411 1.471323 18 1 0 3.054319 -1.021750 1.038402 19 1 0 2.300331 -0.400839 2.551145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407863 0.000000 3 O 1.406228 2.632127 0.000000 4 C 3.120667 3.742086 3.867448 0.000000 5 C 3.151178 4.209045 3.431547 1.474097 0.000000 6 C 3.150955 4.208733 3.431503 2.527256 1.487824 7 C 3.120745 3.741904 3.867865 2.832363 2.527255 8 C 3.120727 3.301462 4.237094 2.438772 2.876958 9 C 3.120617 3.301493 4.236836 1.347309 2.471070 10 H 3.745453 4.282144 4.382840 1.090609 2.188268 11 H 3.745641 4.281935 4.383567 3.922892 3.499644 12 H 3.737731 3.540002 4.967842 3.394478 3.965262 13 H 3.737492 3.539946 4.967395 2.136393 3.473925 14 C 3.963739 5.150688 3.827696 2.441908 1.343416 15 H 4.484665 5.564701 4.360697 2.704284 2.138231 16 H 4.511890 5.816391 4.091999 3.452572 2.140433 17 C 3.962992 5.149831 3.827122 3.781249 2.486574 18 H 4.510994 5.815469 4.091047 4.219591 2.769955 19 H 4.483784 5.563573 4.360149 4.665300 3.487623 6 7 8 9 10 6 C 0.000000 7 C 1.474097 0.000000 8 C 2.471071 1.347309 0.000000 9 C 2.876961 2.438773 1.458983 0.000000 10 H 3.499646 3.922892 3.442691 2.130191 0.000000 11 H 2.188268 1.090608 2.130189 3.442690 5.013361 12 H 3.473925 2.136392 1.089834 2.184501 4.306347 13 H 3.965265 3.394478 2.184501 1.089835 2.495641 14 C 2.486574 3.781248 4.219822 3.676070 2.637682 15 H 3.487622 4.665298 4.880764 4.046919 2.439692 16 H 2.769957 4.219594 4.919822 4.601453 3.718577 17 C 1.343416 2.441911 3.676075 4.219827 4.659443 18 H 2.140433 3.452574 4.601456 4.919824 4.923809 19 H 2.138233 2.704290 4.046928 4.880773 5.615363 11 12 13 14 15 11 H 0.000000 12 H 2.495638 0.000000 13 H 4.306345 2.456715 0.000000 14 C 4.659443 5.307335 4.575843 0.000000 15 H 5.615361 5.940193 4.769775 1.079911 0.000000 16 H 4.923814 6.004475 5.563226 1.080926 1.800672 17 C 2.637687 4.575847 5.307340 2.942743 4.022594 18 H 3.718582 5.563228 6.004476 2.698599 3.720685 19 H 2.439702 4.769784 5.940201 4.022594 5.102400 16 17 18 19 16 H 0.000000 17 C 2.698600 0.000000 18 H 2.077666 1.080927 0.000000 19 H 3.720686 1.079911 1.800672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2660207 0.8861583 0.7713387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8941073910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000351 0.000466 0.000000 Rot= 1.000000 0.000000 0.000000 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955653741624E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.34D-05 Max=2.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.97D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.95D-08 Max=4.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.28D-09 Max=8.87D-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 16 -0.001587108 -0.002050947 -0.000001018 2 8 -0.000742633 -0.000927629 -0.000001022 3 8 -0.000825761 -0.001031806 -0.000001379 4 6 0.000519769 0.000643123 -0.000000755 5 6 0.000332560 0.000415017 -0.000006017 6 6 0.000332579 0.000415131 0.000006704 7 6 0.000519876 0.000643188 0.000001853 8 6 0.000530692 0.000663234 -0.000000858 9 6 0.000530645 0.000663210 0.000002029 10 1 0.000050131 0.000061809 0.000001010 11 1 0.000050151 0.000061816 -0.000000909 12 1 0.000050454 0.000062247 -0.000000099 13 1 0.000050447 0.000062244 0.000000209 14 6 0.000096896 0.000151375 0.000011599 15 1 0.000006907 0.000010438 0.000001039 16 1 -0.000009693 -0.000002392 -0.000000328 17 6 0.000096878 0.000151802 -0.000011358 18 1 -0.000009699 -0.000002350 0.000000322 19 1 0.000006908 0.000010490 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050947 RMS 0.000483978 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 = 0.000000039 at pt 45 Maximum DWI gradient std dev = 0.001961520 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 8.22914 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.343829 -1.023156 -0.000846 2 8 0 -2.650776 -0.500225 -0.000264 3 8 0 -0.709983 -2.278327 -0.002161 4 6 0 0.410588 1.168307 -1.415287 5 6 0 1.422963 0.333661 -0.743505 6 6 0 1.422662 0.332401 0.744281 7 6 0 0.410374 1.166346 1.417064 8 6 0 -0.479079 1.910013 0.730804 9 6 0 -0.479019 1.910963 -0.728133 10 1 0 0.424897 1.162295 -2.505763 11 1 0 0.424580 1.158901 2.507532 12 1 0 -1.226354 2.526463 1.230052 13 1 0 -1.226326 2.527975 -1.226638 14 6 0 2.293695 -0.385251 -1.471353 15 1 0 2.303074 -0.394140 -2.551184 16 1 0 3.054623 -1.019769 -1.039197 17 6 0 2.292739 -0.388180 1.471262 18 1 0 3.053502 -1.022373 1.038337 19 1 0 2.301688 -0.398893 2.551079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407682 0.000000 3 O 1.406136 2.632172 0.000000 4 C 3.143426 3.762743 3.889973 0.000000 5 C 3.169800 4.224112 3.452758 1.474052 0.000000 6 C 3.169577 4.223802 3.452717 2.527205 1.487786 7 C 3.143503 3.762567 3.890395 2.832351 2.527204 8 C 3.144294 3.325654 4.258256 2.438718 2.876845 9 C 3.144185 3.325680 4.257997 1.347264 2.470962 10 H 3.765527 4.301309 4.403845 1.090586 2.188224 11 H 3.765714 4.301110 4.404580 3.922855 3.499576 12 H 3.758816 3.564195 4.987083 3.394405 3.965121 13 H 3.758578 3.564133 4.986632 2.136299 3.473783 14 C 3.975034 5.159953 3.842440 2.441879 1.343418 15 H 4.494417 5.573067 4.373351 2.704257 2.138222 16 H 4.519354 5.822447 4.102642 3.452541 2.140449 17 C 3.974283 5.159096 3.841871 3.781178 2.486515 18 H 4.518453 5.821522 4.101692 4.219519 2.769918 19 H 4.493531 5.571940 4.372810 4.665237 3.487560 6 7 8 9 10 6 C 0.000000 7 C 1.474051 0.000000 8 C 2.470963 1.347264 0.000000 9 C 2.876847 2.438718 1.458938 0.000000 10 H 3.499577 3.922856 3.442619 2.130149 0.000000 11 H 2.188224 1.090586 2.130148 3.442618 5.013296 12 H 3.473783 2.136298 1.089807 2.184454 4.306263 13 H 3.965123 3.394405 2.184454 1.089807 2.495553 14 C 2.486515 3.781178 4.219717 3.675992 2.637670 15 H 3.487560 4.665235 4.880670 4.046857 2.439692 16 H 2.769920 4.219523 4.919713 4.601367 3.718558 17 C 1.343418 2.441881 3.675995 4.219720 4.659349 18 H 2.140449 3.452543 4.601368 4.919714 4.923716 19 H 2.138223 2.704262 4.046865 4.880677 5.615274 11 12 13 14 15 11 H 0.000000 12 H 2.495549 0.000000 13 H 4.306261 2.456691 0.000000 14 C 4.659348 5.307204 4.575731 0.000000 15 H 5.615272 5.940078 4.769680 1.079908 0.000000 16 H 4.923720 6.004333 5.563106 1.080919 1.800650 17 C 2.637675 4.575734 5.307207 2.942617 4.022464 18 H 3.718564 5.563107 6.004333 2.698477 3.720548 19 H 2.439703 4.769686 5.940084 4.022464 5.102265 16 17 18 19 16 H 0.000000 17 C 2.698477 0.000000 18 H 2.077536 1.080919 0.000000 19 H 3.720549 1.079907 1.800650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2615490 0.8802135 0.7651701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4657379665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000365 0.000482 0.000000 Rot= 1.000000 0.000000 0.000000 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978246500762E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.32D-05 Max=2.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.90D-07 Max=7.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.37D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.21D-09 Max=8.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001493638 -0.001941231 -0.000000921 2 8 -0.000692215 -0.000860118 -0.000000977 3 8 -0.000795437 -0.000986425 -0.000001336 4 6 0.000474650 0.000587287 -0.000000061 5 6 0.000303757 0.000381657 -0.000004786 6 6 0.000303781 0.000381766 0.000005422 7 6 0.000474758 0.000587356 0.000001064 8 6 0.000511641 0.000637682 -0.000000525 9 6 0.000511590 0.000637657 0.000001641 10 1 0.000044521 0.000054849 0.000000606 11 1 0.000044540 0.000054857 -0.000000515 12 1 0.000049614 0.000060692 -0.000000124 13 1 0.000049607 0.000060690 0.000000229 14 6 0.000104820 0.000159219 0.000009443 15 1 0.000008078 0.000011869 0.000000817 16 1 -0.000006483 0.000000320 -0.000000312 17 6 0.000104822 0.000159602 -0.000009178 18 1 -0.000006487 0.000000357 0.000000312 19 1 0.000008081 0.000011916 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941231 RMS 0.000456400 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 = 0.000000034 at pt 45 Maximum DWI gradient std dev = 0.001670252 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27434 NET REACTION COORDINATE UP TO THIS POINT = 8.50348 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.352322 -1.034202 -0.000852 2 8 0 -2.658547 -0.509928 -0.000275 3 8 0 -0.719120 -2.289599 -0.002176 4 6 0 0.417634 1.177141 -1.415272 5 6 0 1.427421 0.339444 -0.743483 6 6 0 1.427120 0.338186 0.744268 7 6 0 0.417422 1.175181 1.417064 8 6 0 -0.471247 1.919700 0.730792 9 6 0 -0.471188 1.920650 -0.728104 10 1 0 0.432656 1.171971 -2.505722 11 1 0 0.432342 1.168579 2.507507 12 1 0 -1.217274 2.537602 1.230053 13 1 0 -1.217247 2.539114 -1.226621 14 6 0 2.295432 -0.382790 -1.471295 15 1 0 2.304673 -0.391870 -2.551122 16 1 0 3.054160 -1.019930 -1.039144 17 6 0 2.294476 -0.385714 1.471208 18 1 0 3.053038 -1.022527 1.038283 19 1 0 2.303288 -0.396615 2.551021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407512 0.000000 3 O 1.406047 2.632225 0.000000 4 C 3.165970 3.783029 3.912459 0.000000 5 C 3.188318 4.238977 3.474053 1.474010 0.000000 6 C 3.188095 4.238669 3.474015 2.527157 1.487752 7 C 3.166047 3.782860 3.912886 2.832337 2.527156 8 C 3.168143 3.349900 4.279822 2.438667 2.876741 9 C 3.168034 3.349922 4.279560 1.347223 2.470863 10 H 3.785198 4.319906 4.424568 1.090566 2.188183 11 H 3.785384 4.319717 4.425310 3.922817 3.499512 12 H 3.780363 3.588651 5.006837 3.394337 3.964991 13 H 3.780125 3.588583 5.006382 2.136211 3.473649 14 C 3.986559 5.169330 3.857688 2.441854 1.343420 15 H 4.504451 5.581605 4.386551 2.704231 2.138212 16 H 4.527177 5.828754 4.114001 3.452514 2.140465 17 C 3.985803 5.168474 3.857123 3.781113 2.486462 18 H 4.526271 5.827826 4.113053 4.219457 2.769889 19 H 4.503560 5.580480 4.386018 4.665177 3.487503 6 7 8 9 10 6 C 0.000000 7 C 1.474010 0.000000 8 C 2.470864 1.347223 0.000000 9 C 2.876742 2.438668 1.458897 0.000000 10 H 3.499513 3.922817 3.442552 2.130112 0.000000 11 H 2.188184 1.090565 2.130111 3.442552 5.013231 12 H 3.473649 2.136210 1.089780 2.184412 4.306185 13 H 3.964992 3.394337 2.184412 1.089780 2.495468 14 C 2.486462 3.781113 4.219617 3.675916 2.637661 15 H 3.487503 4.665176 4.880579 4.046794 2.439694 16 H 2.769891 4.219461 4.919613 4.601286 3.718543 17 C 1.343420 2.441855 3.675918 4.219619 4.659263 18 H 2.140465 3.452516 4.601286 4.919612 4.923636 19 H 2.138213 2.704236 4.046800 4.880583 5.615191 11 12 13 14 15 11 H 0.000000 12 H 2.495465 0.000000 13 H 4.306184 2.456675 0.000000 14 C 4.659262 5.307078 4.575621 0.000000 15 H 5.615189 5.939966 4.769579 1.079904 0.000000 16 H 4.923640 6.004201 5.562989 1.080911 1.800629 17 C 2.637667 4.575622 5.307079 2.942504 4.022347 18 H 3.718549 5.562989 6.004199 2.698372 3.720431 19 H 2.439705 4.769584 5.939970 4.022347 5.102145 16 17 18 19 16 H 0.000000 17 C 2.698372 0.000000 18 H 2.077429 1.080911 0.000000 19 H 3.720432 1.079904 1.800629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572768 0.8741850 0.7590393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0395503277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000375 0.000494 0.000000 Rot= 1.000000 0.000000 0.000000 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999565332580E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.57D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.83D-07 Max=7.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.86D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.14D-09 Max=8.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001408848 -0.001842509 -0.000000825 2 8 -0.000646424 -0.000799744 -0.000000941 3 8 -0.000767991 -0.000945666 -0.000001301 4 6 0.000437464 0.000541841 0.000000489 5 6 0.000280469 0.000354630 -0.000003934 6 6 0.000280498 0.000354733 0.000004527 7 6 0.000437572 0.000541915 0.000000438 8 6 0.000491489 0.000611007 -0.000000165 9 6 0.000491439 0.000610981 0.000001226 10 1 0.000040117 0.000049437 0.000000375 11 1 0.000040135 0.000049446 -0.000000293 12 1 0.000048350 0.000058682 -0.000000149 13 1 0.000048341 0.000058680 0.000000251 14 6 0.000109099 0.000163115 0.000007914 15 1 0.000008783 0.000012718 0.000000668 16 1 -0.000004196 0.000002239 -0.000000292 17 6 0.000109114 0.000163463 -0.000007636 18 1 -0.000004198 0.000002273 0.000000295 19 1 0.000008788 0.000012759 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842509 RMS 0.000431795 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 = 0.000000029 at pt 45 Maximum DWI gradient std dev = 0.001452835 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 8.77782 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.360790 -1.045290 -0.000856 2 8 0 -2.666222 -0.519470 -0.000286 3 8 0 -0.728447 -2.301025 -0.002192 4 6 0 0.424529 1.185782 -1.415257 5 6 0 1.431801 0.345135 -0.743462 6 6 0 1.431500 0.343878 0.744258 7 6 0 0.424318 1.183824 1.417064 8 6 0 -0.463318 1.929499 0.730782 9 6 0 -0.463260 1.930448 -0.728077 10 1 0 0.440092 1.181243 -2.505683 11 1 0 0.439781 1.177852 2.507484 12 1 0 -1.207996 2.548966 1.230058 13 1 0 -1.207971 2.550478 -1.226606 14 6 0 2.297302 -0.380143 -1.471241 15 1 0 2.306457 -0.389342 -2.551065 16 1 0 3.053969 -1.019720 -1.039099 17 6 0 2.296346 -0.383061 1.471158 18 1 0 3.052847 -1.022311 1.038238 19 1 0 2.305073 -0.394080 2.550968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407353 0.000000 3 O 1.405962 2.632283 0.000000 4 C 3.188350 3.802995 3.934963 0.000000 5 C 3.206760 4.253663 3.495470 1.473972 0.000000 6 C 3.206535 4.253357 3.495436 2.527113 1.487720 7 C 3.188425 3.802832 3.935394 2.832322 2.527112 8 C 3.192196 3.374121 4.301729 2.438621 2.876644 9 C 3.192088 3.374140 4.301464 1.347187 2.470771 10 H 3.804574 4.338044 4.445125 1.090546 2.188147 11 H 3.804759 4.337865 4.445876 3.922779 3.499453 12 H 3.802259 3.613235 5.027009 3.394275 3.964869 13 H 3.802021 3.613161 5.026550 2.136127 3.473523 14 C 3.998261 5.178774 3.873377 2.441831 1.343422 15 H 4.514702 5.590255 4.400219 2.704206 2.138201 16 H 4.535273 5.835236 4.125965 3.452491 2.140481 17 C 3.997501 5.177919 3.872818 3.781054 2.486414 18 H 4.534361 5.834307 4.125020 4.219404 2.769865 19 H 4.513804 5.589132 4.399694 4.665121 3.487450 6 7 8 9 10 6 C 0.000000 7 C 1.473972 0.000000 8 C 2.470772 1.347187 0.000000 9 C 2.876646 2.438621 1.458859 0.000000 10 H 3.499455 3.922780 3.442490 2.130079 0.000000 11 H 2.188147 1.090546 2.130078 3.442490 5.013168 12 H 3.473523 2.136126 1.089753 2.184374 4.306115 13 H 3.964870 3.394275 2.184374 1.089753 2.495387 14 C 2.486414 3.781054 4.219523 3.675844 2.637655 15 H 3.487450 4.665120 4.880491 4.046733 2.439696 16 H 2.769867 4.219409 4.919520 4.601210 3.718530 17 C 1.343422 2.441832 3.675845 4.219525 4.659184 18 H 2.140481 3.452492 4.601209 4.919518 4.923567 19 H 2.138203 2.704211 4.046737 4.880495 5.615114 11 12 13 14 15 11 H 0.000000 12 H 2.495384 0.000000 13 H 4.306114 2.456665 0.000000 14 C 4.659183 5.306959 4.575514 0.000000 15 H 5.615113 5.939859 4.769480 1.079901 0.000000 16 H 4.923571 6.004078 5.562878 1.080903 1.800609 17 C 2.637661 4.575514 5.306960 2.942401 4.022240 18 H 3.718536 5.562877 6.004074 2.698280 3.720328 19 H 2.439707 4.769484 5.939862 4.022241 5.102035 16 17 18 19 16 H 0.000000 17 C 2.698280 0.000000 18 H 2.077339 1.080904 0.000000 19 H 3.720329 1.079901 1.800608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2531985 0.8680858 0.7529519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6158556219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000382 0.000503 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101975024365E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=9.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=7.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.83D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.06D-09 Max=8.67D-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 16 -0.001331465 -0.001752812 -0.000000731 2 8 -0.000604898 -0.000745938 -0.000000912 3 8 -0.000743079 -0.000908700 -0.000001270 4 6 0.000406483 0.000504256 0.000000914 5 6 0.000261379 0.000332380 -0.000003344 6 6 0.000261409 0.000332478 0.000003905 7 6 0.000406589 0.000504331 -0.000000053 8 6 0.000471024 0.000584223 0.000000154 9 6 0.000470971 0.000584193 0.000000854 10 1 0.000036624 0.000045174 0.000000246 11 1 0.000036641 0.000045183 -0.000000171 12 1 0.000046816 0.000056429 -0.000000172 13 1 0.000046808 0.000056427 0.000000269 14 6 0.000110768 0.000164252 0.000006811 15 1 0.000009150 0.000013156 0.000000565 16 1 -0.000002583 0.000003585 -0.000000274 17 6 0.000110793 0.000164570 -0.000006529 18 1 -0.000002586 0.000003616 0.000000280 19 1 0.000009156 0.000013196 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752812 RMS 0.000409649 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 = 0.000000024 at pt 45 Maximum DWI gradient std dev = 0.001297985 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 9.05217 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.369224 -1.056412 -0.000861 2 8 0 -2.673798 -0.528856 -0.000298 3 8 0 -0.737959 -2.312599 -0.002208 4 6 0 0.431306 1.194277 -1.415243 5 6 0 1.436126 0.350764 -0.743443 6 6 0 1.435826 0.349510 0.744248 7 6 0 0.431097 1.192320 1.417064 8 6 0 -0.455328 1.939367 0.730773 9 6 0 -0.455270 1.940316 -0.728051 10 1 0 0.447285 1.190212 -2.505646 11 1 0 0.446978 1.186824 2.507462 12 1 0 -1.198591 2.560474 1.230066 13 1 0 -1.198567 2.561985 -1.226594 14 6 0 2.299275 -0.377346 -1.471191 15 1 0 2.308381 -0.386616 -2.551011 16 1 0 3.053990 -1.019220 -1.039059 17 6 0 2.298319 -0.380259 1.471113 18 1 0 3.052867 -1.021804 1.038200 19 1 0 2.306998 -0.391346 2.550919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407205 0.000000 3 O 1.405882 2.632340 0.000000 4 C 3.210606 3.822686 3.957528 0.000000 5 C 3.225146 4.268193 3.517042 1.473937 0.000000 6 C 3.224920 4.267890 3.517011 2.527072 1.487692 7 C 3.210680 3.822530 3.957965 2.832308 2.527072 8 C 3.216393 3.398264 4.323929 2.438578 2.876555 9 C 3.216286 3.398279 4.323661 1.347154 2.470686 10 H 3.823738 4.355815 4.465612 1.090528 2.188113 11 H 3.823922 4.355647 4.466373 3.922743 3.499399 12 H 3.824416 3.637855 5.047526 3.394218 3.964756 13 H 3.824178 3.637774 5.047063 2.136048 3.473405 14 C 4.010098 5.188250 3.889461 2.441811 1.343424 15 H 4.525116 5.598971 4.414295 2.704183 2.138191 16 H 4.543574 5.841835 4.138450 3.452471 2.140498 17 C 4.009335 5.187396 3.888908 3.780999 2.486369 18 H 4.542657 5.840904 4.137507 4.219358 2.769846 19 H 4.524213 5.597852 4.413779 4.665068 3.487401 6 7 8 9 10 6 C 0.000000 7 C 1.473937 0.000000 8 C 2.470686 1.347154 0.000000 9 C 2.876556 2.438578 1.458824 0.000000 10 H 3.499401 3.922744 3.442434 2.130049 0.000000 11 H 2.188113 1.090527 2.130047 3.442433 5.013109 12 H 3.473404 2.136047 1.089728 2.184340 4.306050 13 H 3.964756 3.394218 2.184340 1.089728 2.495309 14 C 2.486369 3.781000 4.219436 3.675777 2.637651 15 H 3.487401 4.665068 4.880409 4.046673 2.439697 16 H 2.769848 4.219362 4.919436 4.601140 3.718518 17 C 1.343424 2.441812 3.675778 4.219437 4.659111 18 H 2.140498 3.452472 4.601139 4.919433 4.923506 19 H 2.138192 2.704187 4.046677 4.880411 5.615043 11 12 13 14 15 11 H 0.000000 12 H 2.495306 0.000000 13 H 4.306049 2.456660 0.000000 14 C 4.659110 5.306848 4.575412 0.000000 15 H 5.615041 5.939759 4.769383 1.079899 0.000000 16 H 4.923510 6.003964 5.562773 1.080895 1.800589 17 C 2.637657 4.575412 5.306848 2.942305 4.022141 18 H 3.718525 5.562771 6.003959 2.698197 3.720236 19 H 2.439709 4.769386 5.939760 4.022142 5.101933 16 17 18 19 16 H 0.000000 17 C 2.698198 0.000000 18 H 2.077261 1.080896 0.000000 19 H 3.720237 1.079898 1.800588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2493079 0.8619264 0.7469115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1948430957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000387 0.000510 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103891527772E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.38D-05 Max=9.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=6.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.80D-08 Max=4.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=8.60D-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 16 -0.001260416 -0.001670523 -0.000000636 2 8 -0.000567213 -0.000697964 -0.000000890 3 8 -0.000720297 -0.000874777 -0.000001246 4 6 0.000380263 0.000472541 0.000001231 5 6 0.000245430 0.000313667 -0.000002944 6 6 0.000245462 0.000313761 0.000003473 7 6 0.000380370 0.000472620 -0.000000425 8 6 0.000450777 0.000557975 0.000000408 9 6 0.000450726 0.000557949 0.000000551 10 1 0.000033803 0.000041744 0.000000176 11 1 0.000033821 0.000041755 -0.000000106 12 1 0.000045135 0.000054078 -0.000000189 13 1 0.000045126 0.000054074 0.000000281 14 6 0.000110657 0.000163528 0.000006000 15 1 0.000009285 0.000013318 0.000000493 16 1 -0.000001452 0.000004525 -0.000000261 17 6 0.000110685 0.000163822 -0.000005717 18 1 -0.000001452 0.000004553 0.000000269 19 1 0.000009290 0.000013353 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670523 RMS 0.000389533 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 = 0.000000020 at pt 45 Maximum DWI gradient std dev = 0.001201539 at pt 35 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 9.32652 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.377619 -1.067559 -0.000865 2 8 0 -2.681273 -0.538097 -0.000310 3 8 0 -0.747655 -2.324316 -0.002225 4 6 0 0.437994 1.202661 -1.415229 5 6 0 1.440413 0.356357 -0.743426 6 6 0 1.440114 0.355104 0.744240 7 6 0 0.437787 1.200705 1.417065 8 6 0 -0.447301 1.949274 0.730765 9 6 0 -0.447245 1.950223 -0.728026 10 1 0 0.454297 1.198956 -2.505611 11 1 0 0.453993 1.195570 2.507442 12 1 0 -1.189107 2.572066 1.230075 13 1 0 -1.189085 2.573576 -1.226583 14 6 0 2.301328 -0.374428 -1.471143 15 1 0 2.310411 -0.383735 -2.550961 16 1 0 3.054174 -1.018488 -1.039024 17 6 0 2.300373 -0.377336 1.471070 18 1 0 3.053051 -1.021066 1.038167 19 1 0 2.309029 -0.388457 2.550874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407069 0.000000 3 O 1.405808 2.632388 0.000000 4 C 3.232766 3.842142 3.980190 0.000000 5 C 3.243492 4.282589 3.538789 1.473905 0.000000 6 C 3.243266 4.282289 3.538762 2.527035 1.487666 7 C 3.232839 3.841994 3.980632 2.832295 2.527035 8 C 3.240688 3.422297 4.346385 2.438539 2.876472 9 C 3.240581 3.422307 4.346115 1.347124 2.470607 10 H 3.842755 4.373293 4.486099 1.090510 2.188081 11 H 3.842937 4.373136 4.486869 3.922711 3.499349 12 H 3.846767 3.662447 5.068333 3.394166 3.964650 13 H 3.846530 3.662360 5.067866 2.135973 3.473293 14 C 4.022040 5.197736 3.905903 2.441792 1.343426 15 H 4.535656 5.607723 4.428733 2.704160 2.138180 16 H 4.552030 5.848509 4.151391 3.452453 2.140514 17 C 4.021272 5.196884 3.905356 3.780948 2.486328 18 H 4.551108 5.847577 4.150450 4.219317 2.769831 19 H 4.534746 5.606607 4.428225 4.665019 3.487356 6 7 8 9 10 6 C 0.000000 7 C 1.473905 0.000000 8 C 2.470607 1.347124 0.000000 9 C 2.876473 2.438539 1.458792 0.000000 10 H 3.499351 3.922711 3.442381 2.130020 0.000000 11 H 2.188082 1.090510 2.130019 3.442381 5.013055 12 H 3.473292 2.135972 1.089704 2.184310 4.305991 13 H 3.964650 3.394166 2.184310 1.089704 2.495234 14 C 2.486328 3.780949 4.219355 3.675715 2.637648 15 H 3.487355 4.665019 4.880331 4.046618 2.439698 16 H 2.769833 4.219322 4.919360 4.601076 3.718508 17 C 1.343426 2.441794 3.675715 4.219355 4.659044 18 H 2.140514 3.452454 4.601074 4.919356 4.923453 19 H 2.138182 2.704165 4.046621 4.880333 5.614976 11 12 13 14 15 11 H 0.000000 12 H 2.495232 0.000000 13 H 4.305990 2.456659 0.000000 14 C 4.659043 5.306745 4.575316 0.000000 15 H 5.614974 5.939664 4.769291 1.079896 0.000000 16 H 4.923456 6.003859 5.562675 1.080887 1.800569 17 C 2.637654 4.575316 5.306744 2.942215 4.022049 18 H 3.718514 5.562673 6.003854 2.698122 3.720154 19 H 2.439710 4.769293 5.939665 4.022049 5.101837 16 17 18 19 16 H 0.000000 17 C 2.698123 0.000000 18 H 2.077193 1.080888 0.000000 19 H 3.720154 1.079895 1.800568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2455987 0.8557157 0.7409203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7766252439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000391 0.000515 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105715355145E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=5.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.64D-07 Max=6.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.30D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.76D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.92D-09 Max=8.53D-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 16 -0.001194790 -0.001594316 -0.000000539 2 8 -0.000532925 -0.000655032 -0.000000875 3 8 -0.000699226 -0.000843235 -0.000001226 4 6 0.000357661 0.000445180 0.000001468 5 6 0.000231801 0.000297545 -0.000002659 6 6 0.000231833 0.000297637 0.000003162 7 6 0.000357764 0.000445257 -0.000000711 8 6 0.000431081 0.000532633 0.000000605 9 6 0.000431026 0.000532601 0.000000307 10 1 0.000031473 0.000038917 0.000000138 11 1 0.000031490 0.000038927 -0.000000072 12 1 0.000043389 0.000051718 -0.000000202 13 1 0.000043380 0.000051713 0.000000290 14 6 0.000109388 0.000161586 0.000005380 15 1 0.000009265 0.000013295 0.000000440 16 1 -0.000000651 0.000005181 -0.000000252 17 6 0.000109419 0.000161858 -0.000005098 18 1 -0.000000651 0.000005207 0.000000260 19 1 0.000009272 0.000013329 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594316 RMS 0.000371091 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 = 0.000000017 at pt 35 Maximum DWI gradient std dev = 0.001129937 at pt 71 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 9.60087 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.385970 -1.078725 -0.000868 2 8 0 -2.688651 -0.547203 -0.000322 3 8 0 -0.757530 -2.336170 -0.002243 4 6 0 0.444611 1.210958 -1.415216 5 6 0 1.444676 0.361928 -0.743409 6 6 0 1.444377 0.360677 0.744233 7 6 0 0.444406 1.209004 1.417066 8 6 0 -0.439257 1.959199 0.730759 9 6 0 -0.439202 1.960147 -0.728003 10 1 0 0.461171 1.207532 -2.505579 11 1 0 0.460871 1.204148 2.507424 12 1 0 -1.179577 2.583701 1.230086 13 1 0 -1.179557 2.585210 -1.226574 14 6 0 2.303445 -0.371408 -1.471098 15 1 0 2.312521 -0.380730 -2.550914 16 1 0 3.054488 -1.017567 -1.038994 17 6 0 2.302490 -0.374311 1.471031 18 1 0 3.053363 -1.020140 1.038138 19 1 0 2.311141 -0.385445 2.550832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406945 0.000000 3 O 1.405741 2.632420 0.000000 4 C 3.254851 3.861397 4.002968 0.000000 5 C 3.261810 4.296870 3.560726 1.473875 0.000000 6 C 3.261582 4.296572 3.560703 2.527001 1.487643 7 C 3.254922 3.861256 4.003417 2.832283 2.527000 8 C 3.265046 3.446201 4.369072 2.438503 2.876395 9 C 3.264941 3.446207 4.368799 1.347097 2.470533 10 H 3.861667 4.390533 4.506634 1.090494 2.188052 11 H 3.861847 4.390389 4.507414 3.922680 3.499304 12 H 3.869265 3.686973 5.089390 3.394118 3.964551 13 H 3.869029 3.686879 5.088918 2.135902 3.473188 14 C 4.034062 5.207217 3.922677 2.441776 1.343428 15 H 4.546291 5.616489 4.443499 2.704139 2.138169 16 H 4.560604 5.855230 4.164738 3.452437 2.140530 17 C 4.033290 5.206368 3.922136 3.780901 2.486290 18 H 4.559676 5.854298 4.163801 4.219281 2.769819 19 H 4.545375 5.615378 4.443001 4.664973 3.487313 6 7 8 9 10 6 C 0.000000 7 C 1.473875 0.000000 8 C 2.470533 1.347097 0.000000 9 C 2.876396 2.438503 1.458762 0.000000 10 H 3.499305 3.922681 3.442333 2.129994 0.000000 11 H 2.188052 1.090494 2.129993 3.442333 5.013004 12 H 3.473187 2.135901 1.089681 2.184282 4.305936 13 H 3.964551 3.394118 2.184282 1.089681 2.495163 14 C 2.486290 3.780902 4.219280 3.675656 2.637646 15 H 3.487313 4.664973 4.880259 4.046565 2.439699 16 H 2.769821 4.219286 4.919289 4.601017 3.718498 17 C 1.343428 2.441777 3.675656 4.219279 4.658982 18 H 2.140530 3.452438 4.601015 4.919286 4.923405 19 H 2.138171 2.704143 4.046567 4.880260 5.614913 11 12 13 14 15 11 H 0.000000 12 H 2.495161 0.000000 13 H 4.305936 2.456661 0.000000 14 C 4.658981 5.306648 4.575226 0.000000 15 H 5.614911 5.939576 4.769202 1.079894 0.000000 16 H 4.923408 6.003762 5.562583 1.080879 1.800549 17 C 2.637652 4.575225 5.306646 2.942131 4.021962 18 H 3.718505 5.562580 6.003756 2.698054 3.720078 19 H 2.439711 4.769204 5.939576 4.021962 5.101748 16 17 18 19 16 H 0.000000 17 C 2.698055 0.000000 18 H 2.077133 1.080880 0.000000 19 H 3.720079 1.079893 1.800549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2420651 0.8494612 0.7349798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3612671508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000393 0.000518 0.000000 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107454103397E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.40D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=6.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.73D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.85D-09 Max=8.46D-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 16 -0.001133825 -0.001523124 -0.000000442 2 8 -0.000501585 -0.000616359 -0.000000865 3 8 -0.000679468 -0.000813498 -0.000001210 4 6 0.000337778 0.000421036 0.000001637 5 6 0.000219879 0.000283305 -0.000002457 6 6 0.000219912 0.000283389 0.000002936 7 6 0.000337881 0.000421116 -0.000000922 8 6 0.000412094 0.000508338 0.000000741 9 6 0.000412041 0.000508305 0.000000127 10 1 0.000029500 0.000036516 0.000000116 11 1 0.000029516 0.000036527 -0.000000055 12 1 0.000041636 0.000049400 -0.000000212 13 1 0.000041627 0.000049397 0.000000295 14 6 0.000107413 0.000158872 0.000004894 15 1 0.000009148 0.000013156 0.000000399 16 1 -0.000000074 0.000005644 -0.000000245 17 6 0.000107446 0.000159128 -0.000004617 18 1 -0.000000075 0.000005667 0.000000255 19 1 0.000009157 0.000013188 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523124 RMS 0.000354024 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 = 0.000000014 at pt 35 Maximum DWI gradient std dev = 0.001093601 at pt 71 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 9.87522 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.394273 -1.089904 -0.000871 2 8 0 -2.695936 -0.556187 -0.000335 3 8 0 -0.767583 -2.348155 -0.002261 4 6 0 0.451172 1.219186 -1.415204 5 6 0 1.448922 0.367489 -0.743394 6 6 0 1.448624 0.366240 0.744227 7 6 0 0.450969 1.217234 1.417068 8 6 0 -0.431207 1.969125 0.730753 9 6 0 -0.431153 1.970072 -0.727981 10 1 0 0.467938 1.215977 -2.505549 11 1 0 0.467642 1.212596 2.507408 12 1 0 -1.170026 2.595351 1.230098 13 1 0 -1.170008 2.596859 -1.226567 14 6 0 2.305615 -0.368302 -1.471056 15 1 0 2.314695 -0.377624 -2.550869 16 1 0 3.054906 -1.016487 -1.038966 17 6 0 2.304661 -0.371200 1.470993 18 1 0 3.053782 -1.019055 1.038113 19 1 0 2.313316 -0.382331 2.550792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406833 0.000000 3 O 1.405681 2.632432 0.000000 4 C 3.276874 3.880475 4.025879 0.000000 5 C 3.280106 4.311051 3.582862 1.473846 0.000000 6 C 3.279877 4.310756 3.582842 2.526969 1.487622 7 C 3.276943 3.880342 4.026333 2.832272 2.526969 8 C 3.289442 3.469969 4.391967 2.438470 2.876323 9 C 3.289338 3.469970 4.391691 1.347072 2.470464 10 H 3.880506 4.407579 4.527251 1.090478 2.188024 11 H 3.880683 4.407448 4.528043 3.922652 3.499261 12 H 3.891873 3.711409 5.110668 3.394073 3.964458 13 H 3.891638 3.711307 5.110190 2.135835 3.473088 14 C 4.046150 5.216687 3.939762 2.441761 1.343430 15 H 4.557003 5.625258 4.458569 2.704118 2.138158 16 H 4.569270 5.861980 4.178460 3.452423 2.140547 17 C 4.045372 5.215841 3.939228 3.780858 2.486254 18 H 4.568337 5.861047 4.177525 4.219249 2.769809 19 H 4.556080 5.624152 4.458081 4.664929 3.487272 6 7 8 9 10 6 C 0.000000 7 C 1.473846 0.000000 8 C 2.470464 1.347072 0.000000 9 C 2.876324 2.438470 1.458734 0.000000 10 H 3.499263 3.922653 3.442288 2.129970 0.000000 11 H 2.188025 1.090478 2.129969 3.442288 5.012958 12 H 3.473088 2.135834 1.089659 2.184257 4.305886 13 H 3.964458 3.394073 2.184257 1.089659 2.495095 14 C 2.486255 3.780859 4.219209 3.675602 2.637645 15 H 3.487272 4.664929 4.880190 4.046514 2.439698 16 H 2.769811 4.219254 4.919225 4.600963 3.718490 17 C 1.343430 2.441762 3.675602 4.219208 4.658923 18 H 2.140547 3.452424 4.600961 4.919221 4.923362 19 H 2.138160 2.704122 4.046517 4.880191 5.614855 11 12 13 14 15 11 H 0.000000 12 H 2.495093 0.000000 13 H 4.305886 2.456665 0.000000 14 C 4.658922 5.306557 4.575141 0.000000 15 H 5.614853 5.939492 4.769118 1.079891 0.000000 16 H 4.923365 6.003672 5.562497 1.080871 1.800530 17 C 2.637651 4.575140 5.306555 2.942051 4.021880 18 H 3.718496 5.562494 6.003666 2.697992 3.720009 19 H 2.439710 4.769119 5.939492 4.021880 5.101663 16 17 18 19 16 H 0.000000 17 C 2.697992 0.000000 18 H 2.077081 1.080872 0.000000 19 H 3.720010 1.079891 1.800529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2387013 0.8431695 0.7290907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9488048282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000395 0.000521 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 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) = -0.109113952013E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.22D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.51D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.27D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.70D-08 Max=4.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001076870 -0.001456054 -0.000000343 2 8 -0.000472783 -0.000581221 -0.000000861 3 8 -0.000660659 -0.000785101 -0.000001199 4 6 0.000319944 0.000399282 0.000001763 5 6 0.000209222 0.000270428 -0.000002304 6 6 0.000209255 0.000270508 0.000002759 7 6 0.000320052 0.000399370 -0.000001083 8 6 0.000393866 0.000485093 0.000000842 9 6 0.000393818 0.000485064 -0.000000017 10 1 0.000027783 0.000034422 0.000000105 11 1 0.000027800 0.000034433 -0.000000047 12 1 0.000039907 0.000047149 -0.000000218 13 1 0.000039897 0.000047144 0.000000297 14 6 0.000105031 0.000155681 0.000004495 15 1 0.000008977 0.000012944 0.000000367 16 1 0.000000353 0.000005970 -0.000000240 17 6 0.000105069 0.000155921 -0.000004225 18 1 0.000000351 0.000005991 0.000000252 19 1 0.000008985 0.000012975 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456054 RMS 0.000338084 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.001075811 at pt 71 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 10.14958 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.402529 -1.101090 -0.000874 2 8 0 -2.703131 -0.565057 -0.000349 3 8 0 -0.777812 -2.360265 -0.002280 4 6 0 0.457687 1.227358 -1.415192 5 6 0 1.453158 0.373047 -0.743379 6 6 0 1.452862 0.371800 0.744222 7 6 0 0.457486 1.225407 1.417070 8 6 0 -0.423160 1.979043 0.730749 9 6 0 -0.423106 1.979989 -0.727959 10 1 0 0.474622 1.224319 -2.505521 11 1 0 0.474330 1.220941 2.507394 12 1 0 -1.160469 2.606996 1.230111 13 1 0 -1.160453 2.608503 -1.226560 14 6 0 2.307831 -0.365119 -1.471015 15 1 0 2.316922 -0.374430 -2.550826 16 1 0 3.055415 -1.015270 -1.038942 17 6 0 2.306877 -0.368012 1.470958 18 1 0 3.054290 -1.017833 1.038091 19 1 0 2.315546 -0.379130 2.550755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406733 0.000000 3 O 1.405630 2.632418 0.000000 4 C 3.298843 3.899397 4.048928 0.000000 5 C 3.298385 4.325144 3.605198 1.473819 0.000000 6 C 3.298155 4.324854 3.605183 2.526940 1.487602 7 C 3.298910 3.899274 4.049390 2.832263 2.526939 8 C 3.313858 3.493597 4.415054 2.438439 2.876255 9 C 3.313755 3.493593 4.414774 1.347048 2.470399 10 H 3.899292 4.424462 4.547972 1.090464 2.187999 11 H 3.899466 4.424344 4.548776 3.922627 3.499222 12 H 3.914565 3.735741 5.132143 3.394033 3.964371 13 H 3.914331 3.735630 5.131660 2.135772 3.472994 14 C 4.058292 5.226143 3.957143 2.441748 1.343431 15 H 4.567780 5.634022 4.473925 2.704098 2.138148 16 H 4.578014 5.868749 4.192530 3.452410 2.140563 17 C 4.057510 5.225299 3.956616 3.780817 2.486221 18 H 4.577074 5.867815 4.191598 4.219221 2.769802 19 H 4.566849 5.632922 4.473448 4.664888 3.487234 6 7 8 9 10 6 C 0.000000 7 C 1.473819 0.000000 8 C 2.470398 1.347048 0.000000 9 C 2.876256 2.438439 1.458709 0.000000 10 H 3.499224 3.922628 3.442246 2.129948 0.000000 11 H 2.187999 1.090464 2.129947 3.442246 5.012916 12 H 3.472994 2.135771 1.089639 2.184234 4.305840 13 H 3.964371 3.394033 2.184234 1.089639 2.495030 14 C 2.486221 3.780818 4.219143 3.675552 2.637644 15 H 3.487234 4.664888 4.880125 4.046467 2.439698 16 H 2.769804 4.219226 4.919166 4.600913 3.718481 17 C 1.343432 2.441749 3.675551 4.219142 4.658869 18 H 2.140563 3.452411 4.600910 4.919162 4.923323 19 H 2.138149 2.704102 4.046468 4.880126 5.614799 11 12 13 14 15 11 H 0.000000 12 H 2.495028 0.000000 13 H 4.305840 2.456671 0.000000 14 C 4.658868 5.306472 4.575060 0.000000 15 H 5.614797 5.939414 4.769037 1.079889 0.000000 16 H 4.923326 6.003590 5.562416 1.080864 1.800511 17 C 2.637650 4.575059 5.306470 2.941975 4.021802 18 H 3.718488 5.562413 6.003583 2.697934 3.719947 19 H 2.439709 4.769038 5.939413 4.021802 5.101584 16 17 18 19 16 H 0.000000 17 C 2.697935 0.000000 18 H 2.077035 1.080864 0.000000 19 H 3.719947 1.079889 1.800510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2355019 0.8368463 0.7232535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5392551075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000397 0.000524 0.000000 Rot= 1.000000 0.000000 0.000000 0.000041 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) = -0.110699907476E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=9.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.45D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.25D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.67D-08 Max=4.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=8.32D-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 16 -0.001023361 -0.001392382 -0.000000246 2 8 -0.000446139 -0.000548986 -0.000000856 3 8 -0.000642496 -0.000757653 -0.000001191 4 6 0.000303669 0.000379314 0.000001852 5 6 0.000199505 0.000258544 -0.000002188 6 6 0.000199536 0.000258627 0.000002624 7 6 0.000303774 0.000379396 -0.000001209 8 6 0.000376382 0.000462836 0.000000920 9 6 0.000376328 0.000462798 -0.000000136 10 1 0.000026253 0.000032549 0.000000098 11 1 0.000026270 0.000032560 -0.000000044 12 1 0.000038216 0.000044972 -0.000000224 13 1 0.000038207 0.000044968 0.000000300 14 6 0.000102449 0.000152197 0.000004164 15 1 0.000008774 0.000012688 0.000000340 16 1 0.000000683 0.000006206 -0.000000238 17 6 0.000102488 0.000152424 -0.000003898 18 1 0.000000681 0.000006226 0.000000249 19 1 0.000008782 0.000012717 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392382 RMS 0.000323063 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 = 0.000000010 at pt 40 Maximum DWI gradient std dev = 0.001072429 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 10.42393 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.410736 -1.112279 -0.000875 2 8 0 -2.710241 -0.573824 -0.000363 3 8 0 -0.788213 -2.372492 -0.002299 4 6 0 0.464163 1.235480 -1.415181 5 6 0 1.457390 0.378607 -0.743366 6 6 0 1.457094 0.377361 0.744218 7 6 0 0.463964 1.233531 1.417072 8 6 0 -0.415120 1.988944 0.730745 9 6 0 -0.415068 1.989889 -0.727939 10 1 0 0.481237 1.232576 -2.505494 11 1 0 0.480950 1.229201 2.507381 12 1 0 -1.150915 2.618622 1.230125 13 1 0 -1.150902 2.620128 -1.226554 14 6 0 2.310088 -0.361866 -1.470977 15 1 0 2.319196 -0.371160 -2.550786 16 1 0 3.056003 -1.013930 -1.038921 17 6 0 2.309135 -0.364754 1.470925 18 1 0 3.054878 -1.016487 1.038072 19 1 0 2.317821 -0.375852 2.550720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406644 0.000000 3 O 1.405587 2.632376 0.000000 4 C 3.320765 3.918180 4.072118 0.000000 5 C 3.316652 4.339162 3.627735 1.473794 0.000000 6 C 3.316420 4.338875 3.627724 2.526912 1.487584 7 C 3.320828 3.918065 4.072587 2.832254 2.526912 8 C 3.338278 3.517084 4.438319 2.438410 2.876192 9 C 3.338177 3.517075 4.438036 1.347027 2.470337 10 H 3.918038 4.441205 4.568808 1.090450 2.187975 11 H 3.918208 4.441102 4.569624 3.922604 3.499186 12 H 3.937320 3.759961 5.153798 3.393995 3.964289 13 H 3.937088 3.759842 5.153309 2.135711 3.472905 14 C 4.070485 5.235584 3.974808 2.441735 1.343433 15 H 4.578613 5.642781 4.489556 2.704078 2.138137 16 H 4.586826 5.875532 4.206932 3.452399 2.140579 17 C 4.069697 5.234744 3.974289 3.780778 2.486190 18 H 4.585880 5.874598 4.206004 4.219196 2.769798 19 H 4.577675 5.641687 4.489090 4.664849 3.487199 6 7 8 9 10 6 C 0.000000 7 C 1.473794 0.000000 8 C 2.470337 1.347027 0.000000 9 C 2.876192 2.438411 1.458684 0.000000 10 H 3.499188 3.922604 3.442207 2.129927 0.000000 11 H 2.187975 1.090450 2.129926 3.442207 5.012876 12 H 3.472905 2.135711 1.089619 2.184214 4.305797 13 H 3.964289 3.393995 2.184214 1.089619 2.494968 14 C 2.486190 3.780779 4.219081 3.675504 2.637644 15 H 3.487198 4.664849 4.880063 4.046421 2.439696 16 H 2.769799 4.219201 4.919112 4.600867 3.718474 17 C 1.343433 2.441736 3.675503 4.219079 4.658818 18 H 2.140579 3.452399 4.600864 4.919107 4.923289 19 H 2.138138 2.704082 4.046422 4.880063 5.614747 11 12 13 14 15 11 H 0.000000 12 H 2.494966 0.000000 13 H 4.305797 2.456679 0.000000 14 C 4.658817 5.306392 4.574984 0.000000 15 H 5.614745 5.939339 4.768959 1.079888 0.000000 16 H 4.923292 6.003513 5.562341 1.080856 1.800492 17 C 2.637650 4.574983 5.306390 2.941903 4.021729 18 H 3.718480 5.562338 6.003506 2.697882 3.719889 19 H 2.439708 4.768960 5.939338 4.021729 5.101508 16 17 18 19 16 H 0.000000 17 C 2.697883 0.000000 18 H 2.076996 1.080856 0.000000 19 H 3.719890 1.079887 1.800491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2324616 0.8304971 0.7174682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1326224346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000398 0.000525 0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 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) = -0.112216011185E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.12D-05 Max=9.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.18D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.40D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.24D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.63D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.64D-09 Max=8.25D-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 16 -0.000972833 -0.001331523 -0.000000139 2 8 -0.000421319 -0.000519099 -0.000000862 3 8 -0.000624716 -0.000730856 -0.000001188 4 6 0.000288582 0.000360694 0.000001911 5 6 0.000190499 0.000247393 -0.000002088 6 6 0.000190534 0.000247471 0.000002504 7 6 0.000288686 0.000360780 -0.000001301 8 6 0.000359561 0.000441440 0.000000972 9 6 0.000359507 0.000441401 -0.000000225 10 1 0.000024860 0.000030835 0.000000096 11 1 0.000024877 0.000030847 -0.000000044 12 1 0.000036569 0.000042864 -0.000000229 13 1 0.000036562 0.000042861 0.000000300 14 6 0.000099790 0.000148535 0.000003873 15 1 0.000008556 0.000012405 0.000000317 16 1 0.000000948 0.000006373 -0.000000235 17 6 0.000099826 0.000148750 -0.000003614 18 1 0.000000948 0.000006394 0.000000247 19 1 0.000008564 0.000012433 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331523 RMS 0.000308792 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 41 Maximum DWI gradient std dev = 0.001077510 at pt 47 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 10.69828 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.418897 -1.123468 -0.000876 2 8 0 -2.717272 -0.582494 -0.000378 3 8 0 -0.798785 -2.384831 -0.002320 4 6 0 0.470605 1.243558 -1.415171 5 6 0 1.461620 0.384171 -0.743353 6 6 0 1.461325 0.382927 0.744214 7 6 0 0.470409 1.241611 1.417075 8 6 0 -0.407091 1.998821 0.730742 9 6 0 -0.407040 1.999766 -0.727919 10 1 0 0.487795 1.240760 -2.505469 11 1 0 0.487511 1.237389 2.507370 12 1 0 -1.141373 2.630218 1.230139 13 1 0 -1.141363 2.631723 -1.226549 14 6 0 2.312386 -0.358548 -1.470940 15 1 0 2.321514 -0.367818 -2.550747 16 1 0 3.056667 -1.012475 -1.038903 17 6 0 2.311434 -0.361431 1.470894 18 1 0 3.055541 -1.015027 1.038057 19 1 0 2.320141 -0.372503 2.550688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406567 0.000000 3 O 1.405552 2.632302 0.000000 4 C 3.342642 3.936834 4.095449 0.000000 5 C 3.334910 4.353113 3.650470 1.473769 0.000000 6 C 3.334675 4.352830 3.650465 2.526886 1.487568 7 C 3.342702 3.936730 4.095927 2.832247 2.526886 8 C 3.362693 3.540432 4.461750 2.438384 2.876131 9 C 3.362593 3.540417 4.461463 1.347006 2.470279 10 H 3.936754 4.457823 4.589766 1.090438 2.187952 11 H 3.936919 4.457736 4.590596 3.922582 3.499152 12 H 3.960123 3.784065 5.175619 3.393960 3.964211 13 H 3.959893 3.783936 5.175124 2.135654 3.472821 14 C 4.082727 5.245013 3.992750 2.441723 1.343435 15 H 4.589501 5.651534 4.505451 2.704059 2.138126 16 H 4.595704 5.882329 4.221656 3.452388 2.140595 17 C 4.081932 5.244177 3.992238 3.780742 2.486161 18 H 4.594751 5.881395 4.220732 4.219174 2.769795 19 H 4.588554 5.650448 4.504998 4.664812 3.487165 6 7 8 9 10 6 C 0.000000 7 C 1.473769 0.000000 8 C 2.470278 1.347006 0.000000 9 C 2.876132 2.438384 1.458661 0.000000 10 H 3.499154 3.922583 3.442171 2.129907 0.000000 11 H 2.187953 1.090437 2.129906 3.442171 5.012840 12 H 3.472820 2.135654 1.089601 2.184195 4.305758 13 H 3.964211 3.393960 2.184195 1.089601 2.494908 14 C 2.486161 3.780743 4.219022 3.675459 2.637645 15 H 3.487164 4.664812 4.880004 4.046377 2.439693 16 H 2.769796 4.219179 4.919062 4.600824 3.718466 17 C 1.343435 2.441724 3.675458 4.219020 4.658770 18 H 2.140595 3.452388 4.600821 4.919057 4.923259 19 H 2.138127 2.704062 4.046378 4.880004 5.614698 11 12 13 14 15 11 H 0.000000 12 H 2.494907 0.000000 13 H 4.305758 2.456688 0.000000 14 C 4.658769 5.306317 4.574912 0.000000 15 H 5.614696 5.939269 4.768885 1.079886 0.000000 16 H 4.923261 6.003442 5.562270 1.080848 1.800473 17 C 2.637650 4.574910 5.306314 2.941836 4.021659 18 H 3.718472 5.562266 6.003435 2.697835 3.719838 19 H 2.439705 4.768885 5.939267 4.021659 5.101437 16 17 18 19 16 H 0.000000 17 C 2.697835 0.000000 18 H 2.076962 1.080848 0.000000 19 H 3.719838 1.079885 1.800473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2295751 0.8241267 0.7117347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.7289025389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000399 0.000527 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 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) = -0.113665519485E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.34D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.22D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.60D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.58D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000924890 -0.001273011 -0.000000033 2 8 -0.000398033 -0.000491104 -0.000000868 3 8 -0.000607114 -0.000704466 -0.000001187 4 6 0.000274412 0.000343101 0.000001951 5 6 0.000182045 0.000236784 -0.000001998 6 6 0.000182078 0.000236864 0.000002397 7 6 0.000274520 0.000343191 -0.000001372 8 6 0.000343326 0.000420792 0.000001014 9 6 0.000343272 0.000420754 -0.000000305 10 1 0.000023570 0.000029240 0.000000094 11 1 0.000023586 0.000029252 -0.000000046 12 1 0.000034966 0.000040821 -0.000000231 13 1 0.000034957 0.000040817 0.000000300 14 6 0.000097123 0.000144759 0.000003614 15 1 0.000008334 0.000012106 0.000000297 16 1 0.000001173 0.000006495 -0.000000233 17 6 0.000097162 0.000144961 -0.000003363 18 1 0.000001172 0.000006512 0.000000245 19 1 0.000008342 0.000012132 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273011 RMS 0.000295133 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 = 0.000000006 at pt 43 Maximum DWI gradient std dev = 0.001089715 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 10.97263 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.427013 -1.134654 -0.000876 2 8 0 -2.724227 -0.591072 -0.000394 3 8 0 -0.809525 -2.397275 -0.002341 4 6 0 0.477017 1.251594 -1.415160 5 6 0 1.465851 0.389741 -0.743340 6 6 0 1.465557 0.388499 0.744211 7 6 0 0.476823 1.249650 1.417079 8 6 0 -0.399077 2.008671 0.730740 9 6 0 -0.399028 2.009615 -0.727900 10 1 0 0.494301 1.248879 -2.505446 11 1 0 0.494023 1.245511 2.507360 12 1 0 -1.131849 2.641777 1.230154 13 1 0 -1.131840 2.643280 -1.226544 14 6 0 2.314724 -0.355166 -1.470905 15 1 0 2.323874 -0.364410 -2.550711 16 1 0 3.057404 -1.010911 -1.038888 17 6 0 2.313773 -0.358045 1.470865 18 1 0 3.056278 -1.013458 1.038044 19 1 0 2.322504 -0.369087 2.550657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406501 0.000000 3 O 1.405527 2.632196 0.000000 4 C 3.364478 3.955369 4.118919 0.000000 5 C 3.353162 4.367003 3.673401 1.473746 0.000000 6 C 3.352926 4.366725 3.673401 2.526862 1.487552 7 C 3.364534 3.955275 4.119405 2.832240 2.526862 8 C 3.387094 3.563641 4.485335 2.438358 2.876074 9 C 3.386996 3.563620 4.485044 1.346988 2.470223 10 H 3.955445 4.474330 4.610849 1.090425 2.187931 11 H 3.955605 4.474259 4.611694 3.922562 3.499121 12 H 3.982962 3.808048 5.197594 3.393927 3.964138 13 H 3.982735 3.807909 5.197091 2.135600 3.472740 14 C 4.095019 5.254434 4.010962 2.441711 1.343436 15 H 4.600444 5.660284 4.521606 2.704039 2.138115 16 H 4.604647 5.889142 4.236694 3.452377 2.140611 17 C 4.094217 5.253603 4.010459 3.780708 2.486133 18 H 4.603688 5.888209 4.235774 4.219155 2.769794 19 H 4.599487 5.659207 4.521166 4.664776 3.487132 6 7 8 9 10 6 C 0.000000 7 C 1.473746 0.000000 8 C 2.470223 1.346988 0.000000 9 C 2.876075 2.438359 1.458640 0.000000 10 H 3.499123 3.922563 3.442136 2.129888 0.000000 11 H 2.187931 1.090425 2.129888 3.442136 5.012807 12 H 3.472740 2.135599 1.089584 2.184177 4.305721 13 H 3.964138 3.393928 2.184177 1.089584 2.494851 14 C 2.486134 3.780709 4.218966 3.675417 2.637645 15 H 3.487132 4.664776 4.879948 4.046335 2.439689 16 H 2.769795 4.219159 4.919016 4.600784 3.718459 17 C 1.343437 2.441712 3.675416 4.218965 4.658725 18 H 2.140611 3.452378 4.600780 4.919011 4.923232 19 H 2.138116 2.704042 4.046336 4.879948 5.614651 11 12 13 14 15 11 H 0.000000 12 H 2.494850 0.000000 13 H 4.305721 2.456698 0.000000 14 C 4.658724 5.306246 4.574844 0.000000 15 H 5.614649 5.939202 4.768813 1.079884 0.000000 16 H 4.923234 6.003376 5.562203 1.080840 1.800455 17 C 2.637651 4.574842 5.306243 2.941771 4.021593 18 H 3.718465 5.562199 6.003369 2.697791 3.719791 19 H 2.439701 4.768813 5.939200 4.021593 5.101370 16 17 18 19 16 H 0.000000 17 C 2.697792 0.000000 18 H 2.076934 1.080840 0.000000 19 H 3.719791 1.079884 1.800454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2268374 0.8177397 0.7060527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3280857704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000400 0.000528 0.000000 Rot= 1.000000 0.000000 0.000000 0.000037 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) = -0.115051060149E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=9.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.28D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.21D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.57D-08 Max=4.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=8.10D-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 16 -0.000879211 -0.001216468 0.000000073 2 8 -0.000376045 -0.000464615 -0.000000879 3 8 -0.000589509 -0.000678337 -0.000001186 4 6 0.000260972 0.000326326 0.000001973 5 6 0.000174024 0.000226582 -0.000001920 6 6 0.000174061 0.000226659 0.000002303 7 6 0.000261079 0.000326417 -0.000001422 8 6 0.000327594 0.000400771 0.000001048 9 6 0.000327537 0.000400727 -0.000000376 10 1 0.000022356 0.000027732 0.000000095 11 1 0.000022374 0.000027746 -0.000000049 12 1 0.000033396 0.000038837 -0.000000233 13 1 0.000033387 0.000038831 0.000000298 14 6 0.000094488 0.000140905 0.000003380 15 1 0.000008115 0.000011799 0.000000279 16 1 0.000001366 0.000006575 -0.000000230 17 6 0.000094527 0.000141097 -0.000003135 18 1 0.000001365 0.000006592 0.000000242 19 1 0.000008123 0.000011825 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216468 RMS 0.000281976 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 = 0.000000005 at pt 45 Maximum DWI gradient std dev = 0.001107754 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 11.24698 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.435087 -1.145836 -0.000874 2 8 0 -2.731109 -0.599561 -0.000410 3 8 0 -0.820429 -2.409818 -0.002363 4 6 0 0.483401 1.259590 -1.415151 5 6 0 1.470087 0.395318 -0.743329 6 6 0 1.469794 0.394078 0.744209 7 6 0 0.483210 1.257648 1.417082 8 6 0 -0.391079 2.018488 0.730738 9 6 0 -0.391031 2.019430 -0.727881 10 1 0 0.500763 1.256936 -2.505423 11 1 0 0.500490 1.253573 2.507352 12 1 0 -1.122345 2.653292 1.230169 13 1 0 -1.122339 2.654793 -1.226540 14 6 0 2.317104 -0.351723 -1.470871 15 1 0 2.326279 -0.360935 -2.550676 16 1 0 3.058215 -1.009240 -1.038875 17 6 0 2.316153 -0.354597 1.470837 18 1 0 3.057089 -1.011783 1.038034 19 1 0 2.324910 -0.365605 2.550628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406446 0.000000 3 O 1.405509 2.632059 0.000000 4 C 3.386273 3.973790 4.142523 0.000000 5 C 3.371414 4.380841 3.696523 1.473723 0.000000 6 C 3.371174 4.380567 3.696528 2.526839 1.487538 7 C 3.386325 3.973708 4.143019 2.832234 2.526839 8 C 3.411474 3.586711 4.509065 2.438335 2.876020 9 C 3.411378 3.586683 4.508769 1.346970 2.470170 10 H 3.974115 4.490732 4.632056 1.090414 2.187911 11 H 3.974269 4.490680 4.632917 3.922544 3.499092 12 H 4.005827 3.831905 5.219710 3.393897 3.964069 13 H 4.005602 3.831756 5.219199 2.135548 3.472664 14 C 4.107364 5.263851 4.029439 2.441700 1.343438 15 H 4.611445 5.669036 4.538016 2.704019 2.138104 16 H 4.613661 5.895975 4.252041 3.452368 2.140627 17 C 4.106555 5.263025 4.028945 3.780676 2.486108 18 H 4.612693 5.895043 4.251126 4.219138 2.769795 19 H 4.610477 5.667968 4.537591 4.664742 3.487102 6 7 8 9 10 6 C 0.000000 7 C 1.473724 0.000000 8 C 2.470170 1.346970 0.000000 9 C 2.876020 2.438335 1.458619 0.000000 10 H 3.499094 3.922545 3.442104 2.129871 0.000000 11 H 2.187911 1.090414 2.129870 3.442104 5.012776 12 H 3.472663 2.135548 1.089567 2.184161 4.305687 13 H 3.964069 3.393898 2.184161 1.089567 2.494796 14 C 2.486108 3.780677 4.218914 3.675377 2.637646 15 H 3.487101 4.664742 4.879894 4.046294 2.439685 16 H 2.769796 4.219142 4.918973 4.600746 3.718451 17 C 1.343438 2.441701 3.675376 4.218912 4.658683 18 H 2.140626 3.452368 4.600743 4.918968 4.923208 19 H 2.138105 2.704022 4.046295 4.879893 5.614607 11 12 13 14 15 11 H 0.000000 12 H 2.494795 0.000000 13 H 4.305687 2.456709 0.000000 14 C 4.658682 5.306179 4.574779 0.000000 15 H 5.614604 5.939138 4.768744 1.079883 0.000000 16 H 4.923211 6.003314 5.562139 1.080831 1.800437 17 C 2.637651 4.574777 5.306176 2.941710 4.021531 18 H 3.718458 5.562136 6.003307 2.697752 3.719748 19 H 2.439697 4.768744 5.939136 4.021531 5.101306 16 17 18 19 16 H 0.000000 17 C 2.697753 0.000000 18 H 2.076911 1.080832 0.000000 19 H 3.719749 1.079882 1.800436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2242432 0.8113404 0.7004218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9301577966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000401 0.000530 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 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) = -0.116374768116E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.20D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.54D-08 Max=4.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=8.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000835511 -0.001161629 0.000000185 2 8 -0.000355132 -0.000439351 -0.000000888 3 8 -0.000571812 -0.000652312 -0.000001196 4 6 0.000248111 0.000310183 0.000001979 5 6 0.000166350 0.000216707 -0.000001845 6 6 0.000166389 0.000216786 0.000002208 7 6 0.000248224 0.000310284 -0.000001457 8 6 0.000312277 0.000381283 0.000001079 9 6 0.000312223 0.000381239 -0.000000441 10 1 0.000021208 0.000026299 0.000000096 11 1 0.000021225 0.000026312 -0.000000052 12 1 0.000031864 0.000036898 -0.000000236 13 1 0.000031853 0.000036892 0.000000297 14 6 0.000091903 0.000136984 0.000003163 15 1 0.000007895 0.000011481 0.000000263 16 1 0.000001546 0.000006630 -0.000000226 17 6 0.000091940 0.000137165 -0.000002925 18 1 0.000001545 0.000006645 0.000000238 19 1 0.000007903 0.000011505 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161629 RMS 0.000269236 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 = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.001131682 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 11.52134 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.443122 -1.157013 -0.000872 2 8 0 -2.737922 -0.607963 -0.000428 3 8 0 -0.831496 -2.422454 -0.002387 4 6 0 0.489759 1.267547 -1.415141 5 6 0 1.474330 0.400903 -0.743317 6 6 0 1.474038 0.399664 0.744207 7 6 0 0.489571 1.265607 1.417086 8 6 0 -0.383100 2.028268 0.730736 9 6 0 -0.383054 2.029209 -0.727863 10 1 0 0.507183 1.264936 -2.505402 11 1 0 0.506916 1.261578 2.507344 12 1 0 -1.112867 2.664755 1.230184 13 1 0 -1.112864 2.666254 -1.226536 14 6 0 2.319527 -0.348218 -1.470839 15 1 0 2.328729 -0.357396 -2.550643 16 1 0 3.059101 -1.007465 -1.038864 17 6 0 2.318578 -0.351087 1.470812 18 1 0 3.057974 -1.010003 1.038027 19 1 0 2.327363 -0.362058 2.550601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406401 0.000000 3 O 1.405500 2.631890 0.000000 4 C 3.408032 3.992102 4.166257 0.000000 5 C 3.389669 4.394629 3.719833 1.473702 0.000000 6 C 3.389426 4.394360 3.719845 2.526818 1.487525 7 C 3.408079 3.992033 4.166764 2.832228 2.526817 8 C 3.435827 3.609640 4.532930 2.438313 2.875969 9 C 3.435735 3.609604 4.532629 1.346953 2.470120 10 H 3.992769 4.507035 4.653386 1.090404 2.187892 11 H 3.992916 4.507003 4.654266 3.922527 3.499064 12 H 4.028707 3.855632 5.241956 3.393869 3.964003 13 H 4.028486 3.855471 5.241438 2.135499 3.472591 14 C 4.119767 5.273270 4.048179 2.441690 1.343439 15 H 4.622508 5.677793 4.554678 2.703999 2.138093 16 H 4.622749 5.902833 4.267696 3.452359 2.140642 17 C 4.118950 5.272449 4.047696 3.780645 2.486084 18 H 4.621774 5.901902 4.266785 4.219123 2.769797 19 H 4.621528 5.676736 4.554269 4.664709 3.487072 6 7 8 9 10 6 C 0.000000 7 C 1.473702 0.000000 8 C 2.470120 1.346953 0.000000 9 C 2.875969 2.438313 1.458600 0.000000 10 H 3.499066 3.922528 3.442074 2.129855 0.000000 11 H 2.187892 1.090403 2.129854 3.442074 5.012748 12 H 3.472591 2.135499 1.089552 2.184147 4.305655 13 H 3.964003 3.393870 2.184147 1.089552 2.494743 14 C 2.486084 3.780646 4.218864 3.675339 2.637646 15 H 3.487072 4.664709 4.879842 4.046254 2.439679 16 H 2.769798 4.219127 4.918934 4.600711 3.718444 17 C 1.343440 2.441690 3.675338 4.218862 4.658644 18 H 2.140642 3.452359 4.600708 4.918928 4.923188 19 H 2.138094 2.704002 4.046255 4.879841 5.614565 11 12 13 14 15 11 H 0.000000 12 H 2.494742 0.000000 13 H 4.305655 2.456721 0.000000 14 C 4.658642 5.306116 4.574717 0.000000 15 H 5.614562 5.939077 4.768677 1.079882 0.000000 16 H 4.923190 6.003257 5.562080 1.080823 1.800419 17 C 2.637652 4.574715 5.306112 2.941653 4.021472 18 H 3.718450 5.562076 6.003250 2.697716 3.719711 19 H 2.439691 4.768677 5.939074 4.021472 5.101246 16 17 18 19 16 H 0.000000 17 C 2.697717 0.000000 18 H 2.076893 1.080824 0.000000 19 H 3.719711 1.079881 1.800418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2217874 0.8049329 0.6948415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5351023601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000403 0.000531 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117638401673E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.92D-05 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.25D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.17D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.18D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.51D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.37D-09 Max=7.96D-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 16 -0.000793584 -0.001108279 0.000000301 2 8 -0.000335126 -0.000415074 -0.000000904 3 8 -0.000553927 -0.000626327 -0.000001206 4 6 0.000235736 0.000294573 0.000001973 5 6 0.000158965 0.000207101 -0.000001771 6 6 0.000158996 0.000207169 0.000002119 7 6 0.000235857 0.000294680 -0.000001479 8 6 0.000297320 0.000362256 0.000001096 9 6 0.000297260 0.000362204 -0.000000491 10 1 0.000020108 0.000024921 0.000000096 11 1 0.000020125 0.000024935 -0.000000055 12 1 0.000030359 0.000035001 -0.000000238 13 1 0.000030348 0.000034994 0.000000295 14 6 0.000089365 0.000133001 0.000002961 15 1 0.000007679 0.000011157 0.000000247 16 1 0.000001711 0.000006657 -0.000000221 17 6 0.000089409 0.000133179 -0.000002730 18 1 0.000001710 0.000006672 0.000000233 19 1 0.000007688 0.000011180 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108279 RMS 0.000256849 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 = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.001161360 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 11.79569 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.451123 -1.168186 -0.000868 2 8 0 -2.744668 -0.616277 -0.000447 3 8 0 -0.842724 -2.435179 -0.002412 4 6 0 0.496094 1.275464 -1.415132 5 6 0 1.478581 0.406496 -0.743307 6 6 0 1.478291 0.405260 0.744206 7 6 0 0.495909 1.273527 1.417090 8 6 0 -0.375142 2.038006 0.730735 9 6 0 -0.375098 2.038946 -0.727846 10 1 0 0.513566 1.272881 -2.505383 11 1 0 0.513304 1.269528 2.507337 12 1 0 -1.103418 2.676161 1.230200 13 1 0 -1.103419 2.677658 -1.226533 14 6 0 2.321997 -0.344652 -1.470809 15 1 0 2.331227 -0.353792 -2.550611 16 1 0 3.060066 -1.005584 -1.038855 17 6 0 2.321049 -0.347517 1.470787 18 1 0 3.058938 -1.008119 1.038022 19 1 0 2.329864 -0.358446 2.550576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406365 0.000000 3 O 1.405498 2.631692 0.000000 4 C 3.429755 4.010306 4.190117 0.000000 5 C 3.407932 4.408372 3.743327 1.473681 0.000000 6 C 3.407686 4.408109 3.743346 2.526797 1.487513 7 C 3.429796 4.010251 4.190636 2.832223 2.526797 8 C 3.460151 3.632423 4.556921 2.438292 2.875920 9 C 3.460061 3.632380 4.556614 1.346938 2.470072 10 H 4.011409 4.523241 4.674836 1.090394 2.187873 11 H 4.011547 4.523231 4.675736 3.922511 3.499039 12 H 4.051596 3.879220 5.264323 3.393843 3.963941 13 H 4.051378 3.879046 5.263795 2.135453 3.472522 14 C 4.132235 5.282693 4.067180 2.441679 1.343441 15 H 4.633638 5.686559 4.571592 2.703979 2.138081 16 H 4.631919 5.909720 4.283658 3.452350 2.140657 17 C 4.131409 5.281879 4.066707 3.780616 2.486061 18 H 4.630936 5.908791 4.282753 4.219109 2.769800 19 H 4.632646 5.685514 4.571201 4.664677 3.487045 6 7 8 9 10 6 C 0.000000 7 C 1.473681 0.000000 8 C 2.470072 1.346938 0.000000 9 C 2.875920 2.438292 1.458581 0.000000 10 H 3.499041 3.922513 3.442045 2.129839 0.000000 11 H 2.187874 1.090393 2.129838 3.442045 5.012721 12 H 3.472521 2.135452 1.089538 2.184133 4.305625 13 H 3.963941 3.393844 2.184133 1.089538 2.494693 14 C 2.486061 3.780617 4.218817 3.675303 2.637647 15 H 3.487044 4.664677 4.879791 4.046216 2.439673 16 H 2.769802 4.219114 4.918897 4.600678 3.718437 17 C 1.343441 2.441680 3.675301 4.218815 4.658606 18 H 2.140657 3.452350 4.600675 4.918892 4.923169 19 H 2.138082 2.703982 4.046216 4.879791 5.614524 11 12 13 14 15 11 H 0.000000 12 H 2.494692 0.000000 13 H 4.305625 2.456733 0.000000 14 C 4.658604 5.306056 4.574659 0.000000 15 H 5.614522 5.939018 4.768612 1.079881 0.000000 16 H 4.923171 6.003204 5.562023 1.080815 1.800402 17 C 2.637652 4.574656 5.306053 2.941598 4.021416 18 H 3.718443 5.562019 6.003197 2.697684 3.719677 19 H 2.439685 4.768612 5.939016 4.021416 5.101189 16 17 18 19 16 H 0.000000 17 C 2.697685 0.000000 18 H 2.076879 1.080815 0.000000 19 H 3.719677 1.079880 1.800401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2194650 0.7985213 0.6893113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1429025370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000404 0.000532 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 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) = -0.118843442069E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.08D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.87D-05 Max=9.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.11D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.17D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.47D-08 Max=3.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000753233 -0.001056249 0.000000417 2 8 -0.000315903 -0.000391617 -0.000000918 3 8 -0.000535810 -0.000600360 -0.000001221 4 6 0.000223761 0.000279412 0.000001954 5 6 0.000151817 0.000197699 -0.000001697 6 6 0.000151851 0.000197768 0.000002029 7 6 0.000223884 0.000279526 -0.000001485 8 6 0.000282678 0.000343634 0.000001117 9 6 0.000282615 0.000343579 -0.000000546 10 1 0.000019051 0.000023593 0.000000096 11 1 0.000019070 0.000023608 -0.000000058 12 1 0.000028878 0.000033143 -0.000000239 13 1 0.000028866 0.000033136 0.000000293 14 6 0.000086875 0.000128970 0.000002772 15 1 0.000007467 0.000010825 0.000000233 16 1 0.000001867 0.000006664 -0.000000217 17 6 0.000086925 0.000129146 -0.000002547 18 1 0.000001865 0.000006677 0.000000229 19 1 0.000007475 0.000010847 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056249 RMS 0.000244767 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.001198807 at pt 95 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 12.07004 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.459092 -1.179354 -0.000863 2 8 0 -2.751348 -0.624502 -0.000467 3 8 0 -0.854110 -2.447988 -0.002439 4 6 0 0.502405 1.283341 -1.415123 5 6 0 1.482844 0.412098 -0.743296 6 6 0 1.482555 0.410864 0.744205 7 6 0 0.502224 1.281408 1.417094 8 6 0 -0.367207 2.047699 0.730734 9 6 0 -0.367164 2.048637 -0.727829 10 1 0 0.519912 1.280772 -2.505364 11 1 0 0.519656 1.277424 2.507332 12 1 0 -1.094003 2.687503 1.230216 13 1 0 -1.094007 2.688997 -1.226530 14 6 0 2.324517 -0.341024 -1.470780 15 1 0 2.333777 -0.350122 -2.550581 16 1 0 3.061113 -1.003598 -1.038849 17 6 0 2.323570 -0.343883 1.470764 18 1 0 3.059985 -1.006128 1.038019 19 1 0 2.332417 -0.354769 2.550552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406338 0.000000 3 O 1.405503 2.631467 0.000000 4 C 3.451444 4.028403 4.214099 0.000000 5 C 3.426210 4.422072 3.767004 1.473661 0.000000 6 C 3.425960 4.421816 3.767030 2.526778 1.487502 7 C 3.451480 4.028362 4.214631 2.832218 2.526778 8 C 3.484439 3.655057 4.581028 2.438272 2.875873 9 C 3.484352 3.655005 4.580715 1.346923 2.470027 10 H 4.030037 4.539352 4.696405 1.090385 2.187856 11 H 4.030167 4.539367 4.697327 3.922497 3.499015 12 H 4.074485 3.902659 5.286800 3.393819 3.963882 13 H 4.074271 3.902472 5.286262 2.135408 3.472456 14 C 4.144774 5.292125 4.086440 2.441670 1.343442 15 H 4.644841 5.695337 4.588758 2.703959 2.138070 16 H 4.641180 5.916642 4.299927 3.452341 2.140672 17 C 4.143939 5.291319 4.085980 3.780588 2.486039 18 H 4.640187 5.915715 4.299029 4.219098 2.769805 19 H 4.643835 5.694306 4.588386 4.664646 3.487018 6 7 8 9 10 6 C 0.000000 7 C 1.473661 0.000000 8 C 2.470026 1.346923 0.000000 9 C 2.875873 2.438272 1.458563 0.000000 10 H 3.499017 3.922498 3.442018 2.129824 0.000000 11 H 2.187857 1.090384 2.129824 3.442017 5.012697 12 H 3.472455 2.135408 1.089525 2.184121 4.305597 13 H 3.963882 3.393819 2.184121 1.089525 2.494644 14 C 2.486039 3.780589 4.218772 3.675269 2.637648 15 H 3.487018 4.664647 4.879743 4.046178 2.439666 16 H 2.769806 4.219102 4.918863 4.600648 3.718429 17 C 1.343442 2.441670 3.675267 4.218769 4.658571 18 H 2.140672 3.452342 4.600644 4.918857 4.923154 19 H 2.138071 2.703962 4.046178 4.879742 5.614486 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.305598 2.456746 0.000000 14 C 4.658569 5.305999 4.574603 0.000000 15 H 5.614483 5.938962 4.768549 1.079879 0.000000 16 H 4.923155 6.003155 5.561970 1.080807 1.800384 17 C 2.637653 4.574600 5.305996 2.941545 4.021363 18 H 3.718435 5.561966 6.003147 2.697656 3.719646 19 H 2.439677 4.768549 5.938960 4.021363 5.101135 16 17 18 19 16 H 0.000000 17 C 2.697656 0.000000 18 H 2.076869 1.080807 0.000000 19 H 3.719647 1.079879 1.800383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2172707 0.7921094 0.6838308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7535405525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000406 0.000533 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 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) = -0.119991176349E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.82D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.06D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.16D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.44D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.23D-09 Max=7.81D-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 16 -0.000714320 -0.001005441 0.000000538 2 8 -0.000297351 -0.000368855 -0.000000940 3 8 -0.000517441 -0.000574400 -0.000001235 4 6 0.000212156 0.000264658 0.000001926 5 6 0.000144875 0.000188489 -0.000001628 6 6 0.000144917 0.000188566 0.000001943 7 6 0.000212280 0.000264773 -0.000001483 8 6 0.000268306 0.000325387 0.000001125 9 6 0.000268236 0.000325320 -0.000000584 10 1 0.000018030 0.000022305 0.000000097 11 1 0.000018050 0.000022323 -0.000000060 12 1 0.000027418 0.000031320 -0.000000240 13 1 0.000027406 0.000031313 0.000000290 14 6 0.000084422 0.000124884 0.000002592 15 1 0.000007256 0.000010488 0.000000219 16 1 0.000002013 0.000006648 -0.000000210 17 6 0.000084471 0.000125050 -0.000002374 18 1 0.000002012 0.000006661 0.000000222 19 1 0.000007265 0.000010511 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005441 RMS 0.000232957 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.001242535 at pt 95 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 12.34439 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.467035 -1.190518 -0.000856 2 8 0 -2.757963 -0.632634 -0.000488 3 8 0 -0.865654 -2.460877 -0.002467 4 6 0 0.508694 1.291178 -1.415114 5 6 0 1.487121 0.417709 -0.743286 6 6 0 1.486833 0.416477 0.744204 7 6 0 0.508517 1.289249 1.417099 8 6 0 -0.359297 2.057342 0.730733 9 6 0 -0.359257 2.058278 -0.727812 10 1 0 0.526224 1.288609 -2.505346 11 1 0 0.525975 1.285268 2.507327 12 1 0 -1.084626 2.698774 1.230232 13 1 0 -1.084635 2.700264 -1.226527 14 6 0 2.327090 -0.337332 -1.470752 15 1 0 2.336382 -0.346386 -2.550552 16 1 0 3.062246 -1.001505 -1.038843 17 6 0 2.326144 -0.340187 1.470743 18 1 0 3.061118 -1.004030 1.038017 19 1 0 2.335026 -0.351025 2.550529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406318 0.000000 3 O 1.405515 2.631218 0.000000 4 C 3.473103 4.046390 4.238198 0.000000 5 C 3.444508 4.435731 3.790860 1.473642 0.000000 6 C 3.444254 4.435481 3.790894 2.526760 1.487491 7 C 3.473132 4.046366 4.238744 2.832214 2.526759 8 C 3.508689 3.677534 4.605244 2.438253 2.875828 9 C 3.508606 3.677472 4.604924 1.346909 2.469983 10 H 4.048656 4.555367 4.718089 1.090376 2.187840 11 H 4.048776 4.555408 4.719036 3.922484 3.498992 12 H 4.097366 3.925940 5.309378 3.393796 3.963826 13 H 4.097156 3.925737 5.308828 2.135366 3.472392 14 C 4.157391 5.301570 4.105961 2.441660 1.343444 15 H 4.656124 5.704132 4.606174 2.703938 2.138059 16 H 4.650540 5.923604 4.316508 3.452333 2.140687 17 C 4.156546 5.300773 4.105514 3.780562 2.486019 18 H 4.649538 5.922679 4.315617 4.219088 2.769811 19 H 4.655103 5.703116 4.605824 4.664616 3.486993 6 7 8 9 10 6 C 0.000000 7 C 1.473642 0.000000 8 C 2.469982 1.346909 0.000000 9 C 2.875828 2.438253 1.458546 0.000000 10 H 3.498994 3.922485 3.441992 2.129810 0.000000 11 H 2.187840 1.090375 2.129810 3.441992 5.012674 12 H 3.472392 2.135365 1.089512 2.184109 4.305571 13 H 3.963826 3.393796 2.184109 1.089512 2.494597 14 C 2.486019 3.780563 4.218729 3.675236 2.637648 15 H 3.486992 4.664617 4.879696 4.046141 2.439657 16 H 2.769812 4.219092 4.918831 4.600619 3.718422 17 C 1.343444 2.441661 3.675235 4.218727 4.658537 18 H 2.140687 3.452333 4.600615 4.918826 4.923140 19 H 2.138060 2.703941 4.046142 4.879695 5.614449 11 12 13 14 15 11 H 0.000000 12 H 2.494596 0.000000 13 H 4.305572 2.456759 0.000000 14 C 4.658536 5.305946 4.574550 0.000000 15 H 5.614447 5.938908 4.768489 1.079878 0.000000 16 H 4.923142 6.003109 5.561919 1.080798 1.800367 17 C 2.637654 4.574547 5.305942 2.941496 4.021313 18 H 3.718428 5.561915 6.003102 2.697630 3.719619 19 H 2.439669 4.768488 5.938906 4.021312 5.101084 16 17 18 19 16 H 0.000000 17 C 2.697631 0.000000 18 H 2.076863 1.080799 0.000000 19 H 3.719620 1.079878 1.800366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151995 0.7857010 0.6783994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3669999233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000407 0.000533 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 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) = -0.121082766335E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=9.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.00D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.15D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.41D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.16D-09 Max=7.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000676729 -0.000955787 0.000000664 2 8 -0.000279388 -0.000346714 -0.000000964 3 8 -0.000498829 -0.000548464 -0.000001254 4 6 0.000200856 0.000250272 0.000001885 5 6 0.000138120 0.000179450 -0.000001548 6 6 0.000138161 0.000179524 0.000001851 7 6 0.000200991 0.000250400 -0.000001467 8 6 0.000254196 0.000307495 0.000001134 9 6 0.000254124 0.000307425 -0.000000625 10 1 0.000017041 0.000021056 0.000000097 11 1 0.000017063 0.000021075 -0.000000062 12 1 0.000025979 0.000029534 -0.000000239 13 1 0.000025966 0.000029525 0.000000286 14 6 0.000081995 0.000120746 0.000002422 15 1 0.000007049 0.000010148 0.000000205 16 1 0.000002151 0.000006612 -0.000000202 17 6 0.000082046 0.000120907 -0.000002211 18 1 0.000002150 0.000006625 0.000000215 19 1 0.000007058 0.000010169 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955787 RMS 0.000221398 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 = 0.000000003 at pt 62 Maximum DWI gradient std dev = 0.001295894 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 12.61875 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.474954 -1.201681 -0.000847 2 8 0 -2.764512 -0.640669 -0.000512 3 8 0 -0.877354 -2.473841 -0.002498 4 6 0 0.514961 1.298974 -1.415106 5 6 0 1.491414 0.423331 -0.743277 6 6 0 1.491127 0.422101 0.744204 7 6 0 0.514788 1.297049 1.417103 8 6 0 -0.351415 2.066930 0.730733 9 6 0 -0.351377 2.067864 -0.727796 10 1 0 0.532503 1.296393 -2.505329 11 1 0 0.532263 1.293060 2.507323 12 1 0 -1.075293 2.709968 1.230247 13 1 0 -1.075306 2.711454 -1.226525 14 6 0 2.329720 -0.333576 -1.470725 15 1 0 2.339046 -0.342583 -2.550524 16 1 0 3.063471 -0.999302 -1.038840 17 6 0 2.328775 -0.336425 1.470722 18 1 0 3.062342 -1.001823 1.038018 19 1 0 2.337694 -0.347213 2.550508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406306 0.000000 3 O 1.405531 2.630948 0.000000 4 C 3.494734 4.064264 4.262410 0.000000 5 C 3.462831 4.449348 3.814894 1.473623 0.000000 6 C 3.462572 4.449107 3.814938 2.526742 1.487482 7 C 3.494755 4.064259 4.262973 2.832209 2.526742 8 C 3.532898 3.699845 4.629562 2.438235 2.875786 9 C 3.532818 3.699773 4.629233 1.346896 2.469941 10 H 4.067270 4.571283 4.739886 1.090368 2.187824 11 H 4.067378 4.571353 4.740861 3.922471 3.498971 12 H 4.120233 3.949050 5.332046 3.393774 3.963772 13 H 4.120028 3.948830 5.331483 2.135325 3.472332 14 C 4.170094 5.311029 4.125742 2.441651 1.343445 15 H 4.667494 5.712944 4.623844 2.703918 2.138048 16 H 4.660009 5.930610 4.333402 3.452325 2.140702 17 C 4.169237 5.310242 4.125311 3.780536 2.486000 18 H 4.658995 5.929689 4.332519 4.219079 2.769818 19 H 4.666456 5.711946 4.623518 4.664588 3.486968 6 7 8 9 10 6 C 0.000000 7 C 1.473623 0.000000 8 C 2.469941 1.346896 0.000000 9 C 2.875786 2.438235 1.458530 0.000000 10 H 3.498973 3.922472 3.441967 2.129797 0.000000 11 H 2.187825 1.090367 2.129796 3.441967 5.012653 12 H 3.472331 2.135325 1.089500 2.184098 4.305547 13 H 3.963772 3.393775 2.184099 1.089500 2.494552 14 C 2.486000 3.780537 4.218688 3.675206 2.637649 15 H 3.486968 4.664588 4.879650 4.046106 2.439648 16 H 2.769819 4.219084 4.918802 4.600591 3.718414 17 C 1.343445 2.441652 3.675204 4.218686 4.658506 18 H 2.140701 3.452325 4.600588 4.918797 4.923128 19 H 2.138049 2.703921 4.046106 4.879649 5.614414 11 12 13 14 15 11 H 0.000000 12 H 2.494551 0.000000 13 H 4.305547 2.456772 0.000000 14 C 4.658504 5.305895 4.574499 0.000000 15 H 5.614411 5.938856 4.768430 1.079878 0.000000 16 H 4.923130 6.003066 5.561871 1.080790 1.800350 17 C 2.637654 4.574497 5.305891 2.941449 4.021265 18 H 3.718420 5.561867 6.003059 2.697606 3.719596 19 H 2.439660 4.768429 5.938854 4.021264 5.101035 16 17 18 19 16 H 0.000000 17 C 2.697607 0.000000 18 H 2.076860 1.080790 0.000000 19 H 3.719596 1.079877 1.800349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2132463 0.7792998 0.6730165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9832657174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000409 0.000534 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 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) = -0.122119304988E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.06D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.95D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.14D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.38D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=7.66D-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 16 -0.000640363 -0.000907244 0.000000793 2 8 -0.000261958 -0.000325151 -0.000000993 3 8 -0.000480002 -0.000522595 -0.000001275 4 6 0.000189855 0.000236238 0.000001837 5 6 0.000131526 0.000170572 -0.000001478 6 6 0.000131570 0.000170649 0.000001767 7 6 0.000190004 0.000236380 -0.000001441 8 6 0.000240338 0.000289964 0.000001138 9 6 0.000240266 0.000289890 -0.000000660 10 1 0.000016082 0.000019843 0.000000096 11 1 0.000016104 0.000019863 -0.000000063 12 1 0.000024560 0.000027783 -0.000000238 13 1 0.000024546 0.000027774 0.000000282 14 6 0.000079585 0.000116563 0.000002258 15 1 0.000006840 0.000009800 0.000000193 16 1 0.000002280 0.000006559 -0.000000194 17 6 0.000079637 0.000116719 -0.000002054 18 1 0.000002277 0.000006570 0.000000207 19 1 0.000006852 0.000009823 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907244 RMS 0.000210080 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 = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.001360752 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 12.89310 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.482853 -1.212843 -0.000836 2 8 0 -2.770995 -0.648602 -0.000537 3 8 0 -0.889211 -2.486878 -0.002531 4 6 0 0.521208 1.306728 -1.415097 5 6 0 1.495725 0.428962 -0.743268 6 6 0 1.495440 0.427736 0.744205 7 6 0 0.521039 1.304808 1.417108 8 6 0 -0.343564 2.076460 0.730733 9 6 0 -0.343529 2.077391 -0.727781 10 1 0 0.538750 1.304123 -2.505313 11 1 0 0.538519 1.300799 2.507320 12 1 0 -1.066008 2.721077 1.230263 13 1 0 -1.066026 2.722559 -1.226522 14 6 0 2.332410 -0.329753 -1.470699 15 1 0 2.341773 -0.338710 -2.550498 16 1 0 3.064792 -0.996987 -1.038838 17 6 0 2.331468 -0.332598 1.470703 18 1 0 3.063662 -0.999505 1.038020 19 1 0 2.340424 -0.343331 2.550488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406299 0.000000 3 O 1.405553 2.630661 0.000000 4 C 3.516338 4.082021 4.286732 0.000000 5 C 3.481186 4.462924 3.839106 1.473605 0.000000 6 C 3.480922 4.462691 3.839160 2.526725 1.487473 7 C 3.516350 4.082036 4.287315 2.832206 2.526725 8 C 3.557062 3.721980 4.653973 2.438218 2.875745 9 C 3.556986 3.721897 4.653634 1.346884 2.469901 10 H 4.085878 4.587095 4.761794 1.090360 2.187810 11 H 4.085975 4.587199 4.762800 3.922460 3.498951 12 H 4.143078 3.971976 5.354796 3.393755 3.963721 13 H 4.142878 3.971736 5.354219 2.135287 3.472274 14 C 4.182891 5.320506 4.145787 2.441642 1.343446 15 H 4.678958 5.721776 4.641769 2.703897 2.138036 16 H 4.669595 5.937663 4.350615 3.452317 2.140716 17 C 4.182022 5.319730 4.145373 3.780512 2.485982 18 H 4.668569 5.936747 4.349740 4.219072 2.769825 19 H 4.677902 5.720798 4.641471 4.664559 3.486945 6 7 8 9 10 6 C 0.000000 7 C 1.473605 0.000000 8 C 2.469900 1.346884 0.000000 9 C 2.875745 2.438219 1.458514 0.000000 10 H 3.498954 3.922461 3.441944 2.129784 0.000000 11 H 2.187810 1.090359 2.129784 3.441944 5.012634 12 H 3.472274 2.135286 1.089489 2.184089 4.305524 13 H 3.963722 3.393755 2.184089 1.089489 2.494509 14 C 2.485982 3.780514 4.218649 3.675176 2.637650 15 H 3.486945 4.664560 4.879606 4.046071 2.439638 16 H 2.769827 4.219076 4.918775 4.600566 3.718406 17 C 1.343447 2.441643 3.675174 4.218647 4.658476 18 H 2.140716 3.452317 4.600562 4.918769 4.923118 19 H 2.138037 2.703900 4.046071 4.879605 5.614380 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 4.305525 2.456786 0.000000 14 C 4.658474 5.305847 4.574451 0.000000 15 H 5.614377 5.938806 4.768372 1.079877 0.000000 16 H 4.923120 6.003026 5.561826 1.080781 1.800334 17 C 2.637655 4.574449 5.305843 2.941404 4.021219 18 H 3.718412 5.561822 6.003019 2.697586 3.719575 19 H 2.439650 4.768372 5.938804 4.021218 5.100989 16 17 18 19 16 H 0.000000 17 C 2.697587 0.000000 18 H 2.076860 1.080782 0.000000 19 H 3.719575 1.079876 1.800333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114061 0.7729092 0.6676819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6023251009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000411 0.000535 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 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) = -0.123101861052E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.68D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=5.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.90D-07 Max=6.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.14D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.34D-08 Max=3.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.04D-09 Max=7.58D-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 16 -0.000605155 -0.000859805 0.000000927 2 8 -0.000245017 -0.000304146 -0.000001022 3 8 -0.000461000 -0.000496842 -0.000001301 4 6 0.000179148 0.000222558 0.000001781 5 6 0.000125084 0.000161863 -0.000001400 6 6 0.000125134 0.000161944 0.000001676 7 6 0.000179304 0.000222710 -0.000001410 8 6 0.000226738 0.000272808 0.000001132 9 6 0.000226654 0.000272721 -0.000000684 10 1 0.000015150 0.000018664 0.000000096 11 1 0.000015175 0.000018686 -0.000000064 12 1 0.000023161 0.000026070 -0.000000235 13 1 0.000023146 0.000026059 0.000000276 14 6 0.000077176 0.000112328 0.000002103 15 1 0.000006634 0.000009450 0.000000181 16 1 0.000002397 0.000006485 -0.000000185 17 6 0.000077232 0.000112480 -0.000001904 18 1 0.000002394 0.000006495 0.000000197 19 1 0.000006646 0.000009472 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859805 RMS 0.000198999 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.001436638 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 13.16745 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.490737 -1.224007 -0.000823 2 8 0 -2.777409 -0.656426 -0.000565 3 8 0 -0.901225 -2.499986 -0.002566 4 6 0 0.527433 1.314439 -1.415089 5 6 0 1.500056 0.434605 -0.743259 6 6 0 1.499773 0.433381 0.744205 7 6 0 0.527270 1.312525 1.417113 8 6 0 -0.335747 2.085926 0.730734 9 6 0 -0.335715 2.086854 -0.727765 10 1 0 0.544965 1.311799 -2.505298 11 1 0 0.544745 1.308486 2.507317 12 1 0 -1.056776 2.732095 1.230279 13 1 0 -1.056801 2.733572 -1.226520 14 6 0 2.335165 -0.325863 -1.470674 15 1 0 2.344565 -0.334767 -2.550472 16 1 0 3.066214 -0.994558 -1.038837 17 6 0 2.334224 -0.328702 1.470685 18 1 0 3.065084 -0.997072 1.038024 19 1 0 2.343222 -0.339378 2.550470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406298 0.000000 3 O 1.405579 2.630359 0.000000 4 C 3.537918 4.099654 4.311162 0.000000 5 C 3.499578 4.476455 3.863496 1.473587 0.000000 6 C 3.499308 4.476232 3.863561 2.526710 1.487465 7 C 3.537921 4.099693 4.311766 2.832203 2.526709 8 C 3.581177 3.743929 4.678470 2.438202 2.875706 9 C 3.581106 3.743832 4.678122 1.346872 2.469863 10 H 4.104484 4.602800 4.783810 1.090353 2.187796 11 H 4.104567 4.602941 4.784851 3.922449 3.498933 12 H 4.165894 3.994700 5.377619 3.393736 3.963673 13 H 4.165700 3.994439 5.377025 2.135250 3.472219 14 C 4.195790 5.330001 4.166098 2.441634 1.343448 15 H 4.690522 5.730629 4.659952 2.703876 2.138025 16 H 4.679308 5.944769 4.368151 3.452310 2.140730 17 C 4.194906 5.329238 4.165702 3.780490 2.485965 18 H 4.678269 5.943857 4.367285 4.219066 2.769834 19 H 4.689446 5.729674 4.659684 4.664532 3.486922 6 7 8 9 10 6 C 0.000000 7 C 1.473587 0.000000 8 C 2.469862 1.346872 0.000000 9 C 2.875706 2.438203 1.458500 0.000000 10 H 3.498935 3.922451 3.441922 2.129772 0.000000 11 H 2.187796 1.090352 2.129772 3.441922 5.012616 12 H 3.472218 2.135250 1.089479 2.184080 4.305503 13 H 3.963673 3.393737 2.184080 1.089479 2.494467 14 C 2.485965 3.780491 4.218613 3.675149 2.637650 15 H 3.486922 4.664532 4.879564 4.046037 2.439627 16 H 2.769835 4.219070 4.918750 4.600542 3.718399 17 C 1.343448 2.441634 3.675147 4.218610 4.658448 18 H 2.140730 3.452310 4.600538 4.918744 4.923110 19 H 2.138026 2.703879 4.046037 4.879563 5.614348 11 12 13 14 15 11 H 0.000000 12 H 2.494466 0.000000 13 H 4.305503 2.456800 0.000000 14 C 4.658446 5.305801 4.574405 0.000000 15 H 5.614345 5.938758 4.768317 1.079876 0.000000 16 H 4.923111 6.002989 5.561783 1.080772 1.800317 17 C 2.637656 4.574403 5.305798 2.941361 4.021175 18 H 3.718404 5.561779 6.002982 2.697567 3.719556 19 H 2.439639 4.768317 5.938757 4.021175 5.100944 16 17 18 19 16 H 0.000000 17 C 2.697568 0.000000 18 H 2.076862 1.080773 0.000000 19 H 3.719556 1.079875 1.800316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2096738 0.7665329 0.6623952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2241684327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000413 0.000535 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 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) = -0.124031513788E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.85D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.13D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.31D-08 Max=3.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000571050 -0.000813469 0.000001060 2 8 -0.000228541 -0.000283709 -0.000001054 3 8 -0.000441883 -0.000471271 -0.000001328 4 6 0.000168718 0.000209233 0.000001717 5 6 0.000118789 0.000153318 -0.000001327 6 6 0.000118843 0.000153403 0.000001590 7 6 0.000168891 0.000209402 -0.000001367 8 6 0.000213401 0.000256037 0.000001123 9 6 0.000213314 0.000255946 -0.000000704 10 1 0.000014244 0.000017518 0.000000094 11 1 0.000014272 0.000017543 -0.000000065 12 1 0.000021785 0.000024397 -0.000000231 13 1 0.000021768 0.000024385 0.000000270 14 6 0.000074762 0.000108056 0.000001955 15 1 0.000006426 0.000009095 0.000000169 16 1 0.000002503 0.000006393 -0.000000175 17 6 0.000074820 0.000108203 -0.000001761 18 1 0.000002499 0.000006403 0.000000188 19 1 0.000006439 0.000009117 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813469 RMS 0.000188158 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.001528155 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 13.44180 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.498608 -1.235173 -0.000807 2 8 0 -2.783752 -0.664134 -0.000596 3 8 0 -0.913396 -2.513163 -0.002605 4 6 0 0.533637 1.322105 -1.415081 5 6 0 1.504410 0.440260 -0.743250 6 6 0 1.504130 0.439040 0.744206 7 6 0 0.533481 1.320198 1.417118 8 6 0 -0.327967 2.095324 0.730734 9 6 0 -0.327938 2.096249 -0.727751 10 1 0 0.551150 1.319422 -2.505284 11 1 0 0.550942 1.316121 2.507316 12 1 0 -1.047605 2.743015 1.230295 13 1 0 -1.047636 2.744485 -1.226518 14 6 0 2.337988 -0.321904 -1.470650 15 1 0 2.347428 -0.330752 -2.550447 16 1 0 3.067743 -0.992012 -1.038837 17 6 0 2.337049 -0.324737 1.470668 18 1 0 3.066611 -0.994523 1.038029 19 1 0 2.346091 -0.335353 2.550452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406301 0.000000 3 O 1.405608 2.630047 0.000000 4 C 3.559475 4.117157 4.335697 0.000000 5 C 3.518013 4.489940 3.888065 1.473570 0.000000 6 C 3.517736 4.489728 3.888143 2.526695 1.487457 7 C 3.559468 4.117222 4.336325 2.832200 2.526694 8 C 3.605241 3.765678 4.703048 2.438187 2.875669 9 C 3.605175 3.765566 4.702688 1.346861 2.469826 10 H 4.123089 4.618390 4.805934 1.090346 2.187782 11 H 4.123158 4.618573 4.807015 3.922440 3.498916 12 H 4.188675 4.017208 5.400505 3.393718 3.963627 13 H 4.188487 4.016923 5.399893 2.135215 3.472166 14 C 4.208796 5.339514 4.186678 2.441626 1.343449 15 H 4.702195 5.739503 4.678396 2.703855 2.138013 16 H 4.689157 5.951928 4.386016 3.452302 2.140744 17 C 4.207897 5.338766 4.186303 3.780468 2.485949 18 H 4.688104 5.951021 4.385161 4.219061 2.769843 19 H 4.701096 5.738574 4.678163 4.664505 3.486900 6 7 8 9 10 6 C 0.000000 7 C 1.473570 0.000000 8 C 2.469826 1.346861 0.000000 9 C 2.875669 2.438187 1.458485 0.000000 10 H 3.498918 3.922441 3.441901 2.129761 0.000000 11 H 2.187783 1.090345 2.129760 3.441901 5.012600 12 H 3.472166 2.135215 1.089469 2.184071 4.305483 13 H 3.963627 3.393720 2.184072 1.089469 2.494427 14 C 2.485949 3.780469 4.218578 3.675122 2.637651 15 H 3.486900 4.664506 4.879522 4.046003 2.439616 16 H 2.769844 4.219065 4.918726 4.600520 3.718391 17 C 1.343450 2.441626 3.675120 4.218576 4.658421 18 H 2.140743 3.452302 4.600516 4.918721 4.923103 19 H 2.138014 2.703858 4.046004 4.879522 5.614317 11 12 13 14 15 11 H 0.000000 12 H 2.494426 0.000000 13 H 4.305484 2.456813 0.000000 14 C 4.658419 5.305758 4.574362 0.000000 15 H 5.614314 5.938712 4.768263 1.079875 0.000000 16 H 4.923104 6.002955 5.561742 1.080764 1.800301 17 C 2.637657 4.574360 5.305755 2.941320 4.021134 18 H 3.718396 5.561738 6.002948 2.697550 3.719540 19 H 2.439628 4.768263 5.938710 4.021133 5.100902 16 17 18 19 16 H 0.000000 17 C 2.697551 0.000000 18 H 2.076867 1.080764 0.000000 19 H 3.719540 1.079874 1.800300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2080446 0.7601741 0.6571559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8487892170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000415 0.000536 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 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) = -0.124909379375E-01 A.U. after 11 cycles NFock= 10 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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.61D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.13D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.28D-08 Max=3.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000538019 -0.000768274 0.000001201 2 8 -0.000212501 -0.000263865 -0.000001088 3 8 -0.000422720 -0.000445925 -0.000001362 4 6 0.000158564 0.000196272 0.000001649 5 6 0.000112643 0.000144949 -0.000001252 6 6 0.000112696 0.000145037 0.000001503 7 6 0.000158749 0.000196449 -0.000001319 8 6 0.000200351 0.000239688 0.000001111 9 6 0.000200252 0.000239579 -0.000000721 10 1 0.000013368 0.000016411 0.000000091 11 1 0.000013398 0.000016438 -0.000000065 12 1 0.000020435 0.000022770 -0.000000227 13 1 0.000020418 0.000022757 0.000000261 14 6 0.000072330 0.000103747 0.000001811 15 1 0.000006215 0.000008734 0.000000158 16 1 0.000002600 0.000006287 -0.000000164 17 6 0.000072394 0.000103893 -0.000001624 18 1 0.000002595 0.000006295 0.000000177 19 1 0.000006230 0.000008757 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768274 RMS 0.000177564 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.001641208 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 13.71616 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.506468 -1.246345 -0.000787 2 8 0 -2.790020 -0.671719 -0.000629 3 8 0 -0.925726 -2.526406 -0.002646 4 6 0 0.539819 1.329726 -1.415074 5 6 0 1.508789 0.445928 -0.743242 6 6 0 1.508512 0.444711 0.744208 7 6 0 0.539671 1.327827 1.417123 8 6 0 -0.320228 2.104649 0.730735 9 6 0 -0.320203 2.105570 -0.727736 10 1 0 0.557305 1.326989 -2.505270 11 1 0 0.557110 1.323703 2.507314 12 1 0 -1.038499 2.753829 1.230310 13 1 0 -1.038538 2.755291 -1.226516 14 6 0 2.340883 -0.317873 -1.470627 15 1 0 2.350365 -0.326663 -2.550423 16 1 0 3.069383 -0.989345 -1.038838 17 6 0 2.339947 -0.320701 1.470652 18 1 0 3.068251 -0.991854 1.038035 19 1 0 2.349034 -0.331252 2.550435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406308 0.000000 3 O 1.405640 2.629727 0.000000 4 C 3.581010 4.134521 4.360336 0.000000 5 C 3.536496 4.503374 3.912814 1.473554 0.000000 6 C 3.536211 4.503174 3.912907 2.526680 1.487450 7 C 3.580993 4.134615 4.360991 2.832197 2.526680 8 C 3.629250 3.787214 4.727701 2.438172 2.875634 9 C 3.629189 3.787085 4.727327 1.346850 2.469791 10 H 4.141695 4.633859 4.828163 1.090340 2.187769 11 H 4.141748 4.634088 4.829291 3.922431 3.498899 12 H 4.211411 4.039482 5.423448 3.393702 3.963583 13 H 4.211230 4.039169 5.422814 2.135182 3.472116 14 C 4.221919 5.349044 4.207531 2.441618 1.343451 15 H 4.713981 5.748397 4.697106 2.703834 2.138002 16 H 4.699150 5.959142 4.404219 3.452295 2.140757 17 C 4.221002 5.348313 4.207180 3.780447 2.485934 18 H 4.698081 5.958242 4.403376 4.219057 2.769852 19 H 4.712857 5.747497 4.696911 4.664480 3.486880 6 7 8 9 10 6 C 0.000000 7 C 1.473554 0.000000 8 C 2.469791 1.346850 0.000000 9 C 2.875634 2.438173 1.458472 0.000000 10 H 3.498902 3.922432 3.441882 2.129750 0.000000 11 H 2.187770 1.090339 2.129749 3.441882 5.012585 12 H 3.472115 2.135181 1.089460 2.184064 4.305464 13 H 3.963584 3.393703 2.184065 1.089460 2.494388 14 C 2.485934 3.780448 4.218545 3.675098 2.637652 15 H 3.486879 4.664480 4.879482 4.045971 2.439604 16 H 2.769854 4.219061 4.918705 4.600498 3.718383 17 C 1.343451 2.441619 3.675096 4.218543 4.658396 18 H 2.140756 3.452295 4.600495 4.918699 4.923098 19 H 2.138002 2.703837 4.045971 4.879482 5.614287 11 12 13 14 15 11 H 0.000000 12 H 2.494387 0.000000 13 H 4.305465 2.456827 0.000000 14 C 4.658394 5.305717 4.574321 0.000000 15 H 5.614284 5.938668 4.768210 1.079874 0.000000 16 H 4.923099 6.002923 5.561703 1.080755 1.800285 17 C 2.637657 4.574319 5.305714 2.941280 4.021094 18 H 3.718388 5.561699 6.002916 2.697535 3.719526 19 H 2.439616 4.768211 5.938666 4.021093 5.100861 16 17 18 19 16 H 0.000000 17 C 2.697536 0.000000 18 H 2.076874 1.080755 0.000000 19 H 3.719526 1.079873 1.800284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2065139 0.7538362 0.6519639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4761852009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000417 0.000536 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 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) = -0.125736629528E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.58D-05 Max=8.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.74D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.12D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.25D-08 Max=3.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.99D-09 Max=7.35D-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 16 -0.000506033 -0.000724236 0.000001346 2 8 -0.000196916 -0.000244628 -0.000001128 3 8 -0.000403563 -0.000420905 -0.000001398 4 6 0.000148705 0.000183687 0.000001571 5 6 0.000106631 0.000136767 -0.000001178 6 6 0.000106691 0.000136857 0.000001417 7 6 0.000148911 0.000183888 -0.000001263 8 6 0.000187599 0.000223779 0.000001091 9 6 0.000187494 0.000223662 -0.000000726 10 1 0.000012517 0.000015335 0.000000089 11 1 0.000012549 0.000015365 -0.000000064 12 1 0.000019112 0.000021188 -0.000000220 13 1 0.000019092 0.000021172 0.000000252 14 6 0.000069882 0.000099414 0.000001674 15 1 0.000006005 0.000008374 0.000000148 16 1 0.000002681 0.000006160 -0.000000153 17 6 0.000069948 0.000099558 -0.000001493 18 1 0.000002675 0.000006168 0.000000166 19 1 0.000006019 0.000008396 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724236 RMS 0.000167228 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 = 0.000000003 at pt 18 Maximum DWI gradient std dev = 0.001771874 at pt 143 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 13.99051 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.514321 -1.257523 -0.000765 2 8 0 -2.796210 -0.679172 -0.000666 3 8 0 -0.938218 -2.539716 -0.002692 4 6 0 0.545980 1.337300 -1.415067 5 6 0 1.513195 0.451609 -0.743234 6 6 0 1.512920 0.450396 0.744210 7 6 0 0.545840 1.335410 1.417128 8 6 0 -0.312533 2.113897 0.730737 9 6 0 -0.312514 2.114813 -0.727722 10 1 0 0.563429 1.334502 -2.505257 11 1 0 0.563250 1.331232 2.507314 12 1 0 -1.029465 2.764530 1.230326 13 1 0 -1.029514 2.765982 -1.226514 14 6 0 2.343854 -0.313768 -1.470604 15 1 0 2.353379 -0.322498 -2.550400 16 1 0 3.071141 -0.986556 -1.038839 17 6 0 2.342920 -0.316590 1.470637 18 1 0 3.070007 -0.989062 1.038042 19 1 0 2.352055 -0.327076 2.550420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406318 0.000000 3 O 1.405674 2.629404 0.000000 4 C 3.602526 4.151737 4.385077 0.000000 5 C 3.555031 4.516751 3.937747 1.473538 0.000000 6 C 3.554738 4.516565 3.937856 2.526667 1.487444 7 C 3.602497 4.151864 4.385764 2.832195 2.526667 8 C 3.653199 3.808521 4.752422 2.438159 2.875600 9 C 3.653143 3.808373 4.752033 1.346841 2.469757 10 H 4.160302 4.649196 4.850498 1.090334 2.187757 11 H 4.160338 4.649479 4.851678 3.922423 3.498884 12 H 4.234097 4.061503 5.446438 3.393687 3.963542 13 H 4.233922 4.061158 5.445779 2.135150 3.472068 14 C 4.235164 5.358590 4.228664 2.441611 1.343452 15 H 4.725887 5.757310 4.716087 2.703813 2.137990 16 H 4.709297 5.966414 4.422767 3.452288 2.140770 17 C 4.234228 5.357878 4.228339 3.780428 2.485920 18 H 4.708211 5.965521 4.421936 4.219053 2.769862 19 H 4.724736 5.756443 4.715936 4.664455 3.486859 6 7 8 9 10 6 C 0.000000 7 C 1.473538 0.000000 8 C 2.469757 1.346841 0.000000 9 C 2.875601 2.438160 1.458460 0.000000 10 H 3.498887 3.922425 3.441863 2.129739 0.000000 11 H 2.187757 1.090333 2.129739 3.441863 5.012572 12 H 3.472067 2.135150 1.089451 2.184057 4.305447 13 H 3.963542 3.393688 2.184058 1.089451 2.494351 14 C 2.485920 3.780429 4.218513 3.675074 2.637653 15 H 3.486859 4.664455 4.879443 4.045939 2.439592 16 H 2.769863 4.219058 4.918685 4.600479 3.718375 17 C 1.343453 2.441612 3.675072 4.218511 4.658372 18 H 2.140769 3.452288 4.600475 4.918679 4.923093 19 H 2.137991 2.703816 4.045939 4.879443 5.614258 11 12 13 14 15 11 H 0.000000 12 H 2.494350 0.000000 13 H 4.305448 2.456841 0.000000 14 C 4.658370 5.305678 4.574282 0.000000 15 H 5.614255 5.938625 4.768160 1.079873 0.000000 16 H 4.923094 6.002893 5.561667 1.080745 1.800270 17 C 2.637659 4.574280 5.305676 2.941243 4.021055 18 H 3.718380 5.561663 6.002886 2.697522 3.719513 19 H 2.439604 4.768160 5.938623 4.021054 5.100822 16 17 18 19 16 H 0.000000 17 C 2.697523 0.000000 18 H 2.076883 1.080746 0.000000 19 H 3.719513 1.079872 1.800268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050770 0.7475225 0.6468190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1063581644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000419 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000023 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) = -0.126514504022E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.69D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.12D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.21D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.98D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000475083 -0.000681398 0.000001491 2 8 -0.000181769 -0.000226054 -0.000001168 3 8 -0.000384500 -0.000396254 -0.000001437 4 6 0.000139138 0.000171498 0.000001491 5 6 0.000100764 0.000128776 -0.000001100 6 6 0.000100830 0.000128873 0.000001329 7 6 0.000139359 0.000171715 -0.000001201 8 6 0.000175175 0.000208342 0.000001069 9 6 0.000175059 0.000208211 -0.000000731 10 1 0.000011696 0.000014300 0.000000086 11 1 0.000011731 0.000014333 -0.000000062 12 1 0.000017821 0.000019658 -0.000000214 13 1 0.000017799 0.000019642 0.000000242 14 6 0.000067412 0.000095063 0.000001543 15 1 0.000005788 0.000008008 0.000000137 16 1 0.000002751 0.000006021 -0.000000142 17 6 0.000067481 0.000095206 -0.000001367 18 1 0.000002745 0.000006028 0.000000155 19 1 0.000005804 0.000008031 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681398 RMS 0.000157161 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 = 0.000000003 at pt 33 Maximum DWI gradient std dev = 0.001930918 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 14.26486 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.522167 -1.268710 -0.000738 2 8 0 -2.802314 -0.686484 -0.000706 3 8 0 -0.950874 -2.553092 -0.002742 4 6 0 0.552118 1.344826 -1.415059 5 6 0 1.517630 0.457304 -0.743226 6 6 0 1.517359 0.456095 0.744212 7 6 0 0.551988 1.342947 1.417134 8 6 0 -0.304888 2.123062 0.730738 9 6 0 -0.304874 2.123972 -0.727709 10 1 0 0.569522 1.341958 -2.505245 11 1 0 0.569363 1.338708 2.507314 12 1 0 -1.020511 2.775109 1.230341 13 1 0 -1.020571 2.776551 -1.226513 14 6 0 2.346904 -0.309589 -1.470582 15 1 0 2.356474 -0.318257 -2.550377 16 1 0 3.073022 -0.983639 -1.038841 17 6 0 2.345974 -0.312405 1.470623 18 1 0 3.071885 -0.986143 1.038050 19 1 0 2.355158 -0.322821 2.550405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406330 0.000000 3 O 1.405709 2.629080 0.000000 4 C 3.624022 4.168793 4.409920 0.000000 5 C 3.573623 4.530067 3.962867 1.473523 0.000000 6 C 3.573320 4.529897 3.962994 2.526655 1.487438 7 C 3.623980 4.168958 4.410642 2.832194 2.526654 8 C 3.677084 3.829583 4.777207 2.438147 2.875568 9 C 3.677034 3.829413 4.776800 1.346831 2.469725 10 H 4.178912 4.664394 4.872939 1.090328 2.187746 11 H 4.178929 4.664738 4.874178 3.922416 3.498870 12 H 4.256722 4.083250 5.469467 3.393673 3.963502 13 H 4.256555 4.082870 5.468781 2.135119 3.472022 14 C 4.248537 5.368150 4.250082 2.441604 1.343454 15 H 4.737919 5.766239 4.735344 2.703792 2.137978 16 H 4.719606 5.973742 4.441668 3.452281 2.140782 17 C 4.247580 5.367459 4.249787 3.780409 2.485907 18 H 4.718500 5.972858 4.440852 4.219051 2.769872 19 H 4.736738 5.765409 4.735242 4.664430 3.486840 6 7 8 9 10 6 C 0.000000 7 C 1.473523 0.000000 8 C 2.469725 1.346831 0.000000 9 C 2.875569 2.438148 1.458448 0.000000 10 H 3.498873 3.922418 3.441846 2.129729 0.000000 11 H 2.187746 1.090327 2.129729 3.441846 5.012560 12 H 3.472021 2.135119 1.089443 2.184050 4.305430 13 H 3.963503 3.393675 2.184051 1.089443 2.494315 14 C 2.485906 3.780410 4.218484 3.675052 2.637655 15 H 3.486840 4.664430 4.879406 4.045908 2.439579 16 H 2.769874 4.219055 4.918666 4.600460 3.718367 17 C 1.343454 2.441605 3.675050 4.218482 4.658349 18 H 2.140782 3.452282 4.600456 4.918661 4.923090 19 H 2.137979 2.703795 4.045909 4.879406 5.614230 11 12 13 14 15 11 H 0.000000 12 H 2.494315 0.000000 13 H 4.305431 2.456854 0.000000 14 C 4.658347 5.305642 4.574245 0.000000 15 H 5.614227 5.938583 4.768111 1.079872 0.000000 16 H 4.923091 6.002865 5.561632 1.080736 1.800255 17 C 2.637660 4.574243 5.305639 2.941207 4.021018 18 H 3.718372 5.561628 6.002858 2.697509 3.719502 19 H 2.439591 4.768111 5.938582 4.021017 5.100784 16 17 18 19 16 H 0.000000 17 C 2.697511 0.000000 18 H 2.076893 1.080736 0.000000 19 H 3.719502 1.079871 1.800253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2037296 0.7412360 0.6417211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.7393150642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000421 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 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) = -0.127244316176E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=8.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.11D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.18D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.97D-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 16 -0.000445165 -0.000639804 0.000001650 2 8 -0.000167079 -0.000208177 -0.000001216 3 8 -0.000365595 -0.000372043 -0.000001483 4 6 0.000129875 0.000159706 0.000001407 5 6 0.000095039 0.000120995 -0.000001026 6 6 0.000095113 0.000121101 0.000001243 7 6 0.000130123 0.000159948 -0.000001135 8 6 0.000163101 0.000193415 0.000001032 9 6 0.000162979 0.000193276 -0.000000720 10 1 0.000010900 0.000013299 0.000000083 11 1 0.000010938 0.000013335 -0.000000060 12 1 0.000016561 0.000018179 -0.000000205 13 1 0.000016538 0.000018163 0.000000231 14 6 0.000064917 0.000090710 0.000001416 15 1 0.000005573 0.000007644 0.000000128 16 1 0.000002806 0.000005865 -0.000000130 17 6 0.000064989 0.000090851 -0.000001244 18 1 0.000002797 0.000005869 0.000000144 19 1 0.000005591 0.000007669 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639804 RMS 0.000147378 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 = 0.000000003 at pt 20 Maximum DWI gradient std dev = 0.002119863 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 14.53921 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.530009 -1.279907 -0.000706 2 8 0 -2.808329 -0.693647 -0.000752 3 8 0 -0.963699 -2.566533 -0.002798 4 6 0 0.558233 1.352303 -1.415053 5 6 0 1.522095 0.463014 -0.743218 6 6 0 1.521828 0.461811 0.744214 7 6 0 0.558115 1.350436 1.417140 8 6 0 -0.297295 2.132140 0.730740 9 6 0 -0.297289 2.133042 -0.727696 10 1 0 0.575584 1.349357 -2.505233 11 1 0 0.575447 1.346131 2.507315 12 1 0 -1.011644 2.785560 1.230356 13 1 0 -1.011716 2.786989 -1.226511 14 6 0 2.350038 -0.305333 -1.470561 15 1 0 2.359653 -0.313936 -2.550355 16 1 0 3.075030 -0.980593 -1.038844 17 6 0 2.349111 -0.308141 1.470610 18 1 0 3.073891 -0.983096 1.038059 19 1 0 2.358348 -0.318486 2.550391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406344 0.000000 3 O 1.405745 2.628757 0.000000 4 C 3.645498 4.185678 4.434863 0.000000 5 C 3.592275 4.543314 3.988177 1.473508 0.000000 6 C 3.591962 4.543162 3.988325 2.526643 1.487433 7 C 3.645442 4.185886 4.435627 2.832193 2.526642 8 C 3.700899 3.850382 4.802051 2.438135 2.875537 9 C 3.700856 3.850188 4.801623 1.346822 2.469695 10 H 4.197524 4.679440 4.895484 1.090322 2.187735 11 H 4.197521 4.679854 4.896792 3.922410 3.498857 12 H 4.279279 4.104703 5.492528 3.393660 3.963464 13 H 4.279119 4.104282 5.491810 2.135091 3.471978 14 C 4.262045 5.377720 4.271792 2.441598 1.343455 15 H 4.750082 5.775180 4.754883 2.703771 2.137966 16 H 4.730085 5.981128 4.460934 3.452275 2.140795 17 C 4.261064 5.377054 4.271530 3.780392 2.485894 18 H 4.728956 5.980253 4.460133 4.219049 2.769883 19 H 4.748867 5.774394 4.754838 4.664406 3.486821 6 7 8 9 10 6 C 0.000000 7 C 1.473508 0.000000 8 C 2.469694 1.346823 0.000000 9 C 2.875538 2.438136 1.458437 0.000000 10 H 3.498860 3.922411 3.441829 2.129720 0.000000 11 H 2.187735 1.090321 2.129719 3.441829 5.012548 12 H 3.471977 2.135090 1.089435 2.184045 4.305415 13 H 3.963465 3.393662 2.184046 1.089435 2.494281 14 C 2.485894 3.780393 4.218456 3.675031 2.637656 15 H 3.486821 4.664406 4.879369 4.045878 2.439566 16 H 2.769884 4.219053 4.918649 4.600442 3.718359 17 C 1.343456 2.441599 3.675030 4.218454 4.658328 18 H 2.140794 3.452275 4.600438 4.918644 4.923087 19 H 2.137967 2.703774 4.045878 4.879369 5.614203 11 12 13 14 15 11 H 0.000000 12 H 2.494281 0.000000 13 H 4.305416 2.456868 0.000000 14 C 4.658325 5.305608 4.574210 0.000000 15 H 5.614199 5.938543 4.768063 1.079871 0.000000 16 H 4.923088 6.002839 5.561599 1.080727 1.800240 17 C 2.637661 4.574208 5.305605 2.941172 4.020983 18 H 3.718364 5.561595 6.002832 2.697498 3.719492 19 H 2.439578 4.768064 5.938542 4.020981 5.100748 16 17 18 19 16 H 0.000000 17 C 2.697500 0.000000 18 H 2.076904 1.080727 0.000000 19 H 3.719492 1.079870 1.800238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2024673 0.7349797 0.6366702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3750679159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000423 0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 0.000020 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) = -0.127927457159E-01 A.U. after 11 cycles NFock= 10 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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.59D-07 Max=5.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.11D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.15D-08 Max=3.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.95D-09 Max=7.11D-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 16 -0.000416287 -0.000599493 0.000001821 2 8 -0.000152847 -0.000191050 -0.000001274 3 8 -0.000346926 -0.000348326 -0.000001535 4 6 0.000120920 0.000148347 0.000001317 5 6 0.000089472 0.000113428 -0.000000949 6 6 0.000089550 0.000113540 0.000001159 7 6 0.000121189 0.000148608 -0.000001062 8 6 0.000151403 0.000179017 0.000000998 9 6 0.000151268 0.000178859 -0.000000711 10 1 0.000010136 0.000012338 0.000000078 11 1 0.000010179 0.000012379 -0.000000058 12 1 0.000015342 0.000016763 -0.000000196 13 1 0.000015315 0.000016742 0.000000219 14 6 0.000062398 0.000086366 0.000001295 15 1 0.000005351 0.000007277 0.000000117 16 1 0.000002849 0.000005695 -0.000000117 17 6 0.000062479 0.000086509 -0.000001128 18 1 0.000002839 0.000005702 0.000000131 19 1 0.000005369 0.000007301 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599493 RMS 0.000137892 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 = 0.000000003 at pt 20 Maximum DWI gradient std dev = 0.002350330 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 14.81357 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.537847 -1.291115 -0.000668 2 8 0 -2.814248 -0.700652 -0.000803 3 8 0 -0.976698 -2.580040 -0.002860 4 6 0 0.564324 1.359727 -1.415046 5 6 0 1.526594 0.468740 -0.743211 6 6 0 1.526331 0.467542 0.744217 7 6 0 0.564219 1.357876 1.417146 8 6 0 -0.289761 2.141124 0.730742 9 6 0 -0.289762 2.142018 -0.727683 10 1 0 0.581614 1.356698 -2.505222 11 1 0 0.581503 1.353499 2.507316 12 1 0 -1.002871 2.795873 1.230371 13 1 0 -1.002958 2.797287 -1.226509 14 6 0 2.353258 -0.300997 -1.470540 15 1 0 2.362920 -0.309535 -2.550333 16 1 0 3.077172 -0.977413 -1.038846 17 6 0 2.352335 -0.303798 1.470597 18 1 0 3.076030 -0.979915 1.038068 19 1 0 2.361626 -0.314068 2.550377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406359 0.000000 3 O 1.405781 2.628439 0.000000 4 C 3.666954 4.202379 4.459908 0.000000 5 C 3.610991 4.556484 4.013682 1.473494 0.000000 6 C 3.610667 4.556353 4.013855 2.526632 1.487428 7 C 3.666883 4.202636 4.460720 2.832192 2.526631 8 C 3.724640 3.870901 4.826949 2.438124 2.875508 9 C 3.724603 3.870678 4.826498 1.346814 2.469666 10 H 4.216138 4.694324 4.918135 1.090317 2.187724 11 H 4.216113 4.694818 4.919522 3.922404 3.498845 12 H 4.301759 4.125840 5.515613 3.393648 3.963428 13 H 4.301607 4.125373 5.514857 2.135063 3.471936 14 C 4.275693 5.387297 4.293801 2.441592 1.343457 15 H 4.762381 5.784129 4.774711 2.703750 2.137954 16 H 4.740740 5.988569 4.480573 3.452269 2.140807 17 C 4.274685 5.386658 4.293578 3.780376 2.485882 18 H 4.739586 5.987705 4.479791 4.219048 2.769894 19 H 4.761128 5.783393 4.774731 4.664383 3.486802 6 7 8 9 10 6 C 0.000000 7 C 1.473494 0.000000 8 C 2.469665 1.346814 0.000000 9 C 2.875509 2.438125 1.458426 0.000000 10 H 3.498848 3.922406 3.441814 2.129711 0.000000 11 H 2.187724 1.090316 2.129710 3.441814 5.012538 12 H 3.471935 2.135063 1.089427 2.184039 4.305401 13 H 3.963429 3.393650 2.184041 1.089427 2.494248 14 C 2.485882 3.780376 4.218429 3.675012 2.637658 15 H 3.486803 4.664383 4.879334 4.045848 2.439552 16 H 2.769895 4.219052 4.918633 4.600426 3.718351 17 C 1.343457 2.441593 3.675010 4.218428 4.658308 18 H 2.140806 3.452269 4.600422 4.918628 4.923086 19 H 2.137954 2.703754 4.045849 4.879334 5.614177 11 12 13 14 15 11 H 0.000000 12 H 2.494248 0.000000 13 H 4.305402 2.456881 0.000000 14 C 4.658305 5.305575 4.574177 0.000000 15 H 5.614173 5.938504 4.768017 1.079871 0.000000 16 H 4.923087 6.002815 5.561568 1.080717 1.800225 17 C 2.637663 4.574176 5.305573 2.941138 4.020948 18 H 3.718357 5.561564 6.002808 2.697488 3.719484 19 H 2.439565 4.768018 5.938504 4.020947 5.100713 16 17 18 19 16 H 0.000000 17 C 2.697490 0.000000 18 H 2.076917 1.080717 0.000000 19 H 3.719484 1.079869 1.800223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2012864 0.7287567 0.6316663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0136336863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000425 0.000537 0.000001 Rot= 1.000000 0.000000 0.000000 0.000019 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) = -0.128565393512E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.46D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.54D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.10D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.12D-08 Max=3.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.93D-09 Max=7.03D-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 16 -0.000388468 -0.000560522 0.000002000 2 8 -0.000139092 -0.000174700 -0.000001334 3 8 -0.000328547 -0.000325155 -0.000001598 4 6 0.000112297 0.000137423 0.000001226 5 6 0.000084057 0.000106096 -0.000000878 6 6 0.000084143 0.000106214 0.000001076 7 6 0.000112591 0.000137709 -0.000000988 8 6 0.000140104 0.000165176 0.000000961 9 6 0.000139956 0.000165001 -0.000000697 10 1 0.000009397 0.000011414 0.000000075 11 1 0.000009444 0.000011459 -0.000000053 12 1 0.000014159 0.000015401 -0.000000186 13 1 0.000014130 0.000015380 0.000000206 14 6 0.000059862 0.000082039 0.000001180 15 1 0.000005131 0.000006913 0.000000109 16 1 0.000002874 0.000005512 -0.000000105 17 6 0.000059944 0.000082183 -0.000001017 18 1 0.000002865 0.000005517 0.000000118 19 1 0.000005151 0.000006939 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560522 RMS 0.000128718 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.002627749 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 15.08792 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.545682 -1.302336 -0.000624 2 8 0 -2.820062 -0.707487 -0.000860 3 8 0 -0.989875 -2.593612 -0.002929 4 6 0 0.570388 1.367099 -1.415040 5 6 0 1.531126 0.474483 -0.743203 6 6 0 1.530869 0.473291 0.744220 7 6 0 0.570301 1.365265 1.417152 8 6 0 -0.282290 2.150009 0.730745 9 6 0 -0.282301 2.150893 -0.727671 10 1 0 0.587612 1.363979 -2.505211 11 1 0 0.587531 1.360813 2.507317 12 1 0 -0.994201 2.806041 1.230386 13 1 0 -0.994305 2.807436 -1.226508 14 6 0 2.356569 -0.296580 -1.470519 15 1 0 2.366279 -0.305051 -2.550312 16 1 0 3.079453 -0.974096 -1.038849 17 6 0 2.355651 -0.299373 1.470586 18 1 0 3.078307 -0.976598 1.038079 19 1 0 2.364998 -0.309566 2.550365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406375 0.000000 3 O 1.405817 2.628128 0.000000 4 C 3.688388 4.218882 4.485054 0.000000 5 C 3.629774 4.569570 4.039389 1.473480 0.000000 6 C 3.629437 4.569462 4.039589 2.526622 1.487424 7 C 3.688301 4.219196 4.485921 2.832192 2.526621 8 C 3.748298 3.891120 4.851896 2.438114 2.875481 9 C 3.748269 3.890864 4.851417 1.346807 2.469638 10 H 4.234753 4.709033 4.940892 1.090312 2.187714 11 H 4.234705 4.709619 4.942370 3.922400 3.498834 12 H 4.324150 4.146639 5.538713 3.393637 3.963394 13 H 4.324007 4.146117 5.537914 2.135037 3.471895 14 C 4.289487 5.396874 4.316117 2.441587 1.343459 15 H 4.774822 5.793082 4.794835 2.703729 2.137941 16 H 4.751581 5.996064 4.500599 3.452262 2.140818 17 C 4.288448 5.396269 4.315938 3.780360 2.485871 18 H 4.750398 5.995213 4.499838 4.219047 2.769904 19 H 4.773526 5.792404 4.794930 4.664361 3.486785 6 7 8 9 10 6 C 0.000000 7 C 1.473481 0.000000 8 C 2.469637 1.346807 0.000000 9 C 2.875482 2.438115 1.458416 0.000000 10 H 3.498837 3.922402 3.441800 2.129702 0.000000 11 H 2.187714 1.090311 2.129702 3.441800 5.012530 12 H 3.471895 2.135037 1.089420 2.184035 4.305387 13 H 3.963396 3.393639 2.184036 1.089420 2.494216 14 C 2.485871 3.780361 4.218404 3.674994 2.637660 15 H 3.486785 4.664361 4.879300 4.045819 2.439539 16 H 2.769906 4.219052 4.918619 4.600410 3.718344 17 C 1.343459 2.441588 3.674992 4.218403 4.658289 18 H 2.140817 3.452263 4.600406 4.918614 4.923085 19 H 2.137942 2.703733 4.045820 4.879300 5.614152 11 12 13 14 15 11 H 0.000000 12 H 2.494216 0.000000 13 H 4.305389 2.456894 0.000000 14 C 4.658286 5.305544 4.574146 0.000000 15 H 5.614148 5.938467 4.767972 1.079870 0.000000 16 H 4.923086 6.002793 5.561538 1.080707 1.800210 17 C 2.637665 4.574145 5.305542 2.941106 4.020915 18 H 3.718349 5.561534 6.002786 2.697479 3.719476 19 H 2.439551 4.767974 5.938467 4.020914 5.100679 16 17 18 19 16 H 0.000000 17 C 2.697481 0.000000 18 H 2.076930 1.080707 0.000000 19 H 3.719476 1.079868 1.800208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001829 0.7225696 0.6267096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6550356200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000427 0.000538 0.000001 Rot= 1.000000 0.000000 0.000000 0.000017 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) = -0.129159662906E-01 A.U. after 11 cycles NFock= 10 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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.48D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.10D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.08D-08 Max=3.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.91D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000361718 -0.000522922 0.000002181 2 8 -0.000125830 -0.000159170 -0.000001395 3 8 -0.000310526 -0.000302579 -0.000001665 4 6 0.000104002 0.000126938 0.000001132 5 6 0.000078803 0.000099002 -0.000000801 6 6 0.000078897 0.000099127 0.000000991 7 6 0.000104326 0.000127253 -0.000000909 8 6 0.000129220 0.000151913 0.000000913 9 6 0.000129058 0.000151719 -0.000000672 10 1 0.000008694 0.000010535 0.000000069 11 1 0.000008745 0.000010583 -0.000000049 12 1 0.000013022 0.000014105 -0.000000176 13 1 0.000012990 0.000014082 0.000000193 14 6 0.000057308 0.000077747 0.000001066 15 1 0.000004907 0.000006549 0.000000100 16 1 0.000002891 0.000005321 -0.000000091 17 6 0.000057401 0.000077896 -0.000000908 18 1 0.000002879 0.000005326 0.000000106 19 1 0.000004928 0.000006576 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522922 RMS 0.000119867 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 = 0.000000004 at pt 26 Maximum DWI gradient std dev = 0.002960323 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 15.36227 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.553514 -1.313570 -0.000572 2 8 0 -2.825765 -0.714143 -0.000924 3 8 0 -1.003237 -2.607251 -0.003007 4 6 0 0.576426 1.374414 -1.415034 5 6 0 1.535695 0.480242 -0.743196 6 6 0 1.535444 0.479059 0.744224 7 6 0 0.576357 1.372602 1.417159 8 6 0 -0.274887 2.158789 0.730748 9 6 0 -0.274909 2.159662 -0.727659 10 1 0 0.593576 1.371198 -2.505201 11 1 0 0.593530 1.368071 2.507320 12 1 0 -0.985641 2.816054 1.230400 13 1 0 -0.985766 2.817428 -1.226506 14 6 0 2.359975 -0.292080 -1.470499 15 1 0 2.369733 -0.300483 -2.550290 16 1 0 3.081879 -0.970638 -1.038852 17 6 0 2.359062 -0.294863 1.470575 18 1 0 3.080729 -0.973141 1.038090 19 1 0 2.368468 -0.304977 2.550353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406391 0.000000 3 O 1.405853 2.627826 0.000000 4 C 3.709799 4.235172 4.510302 0.000000 5 C 3.648625 4.582561 4.065301 1.473468 0.000000 6 C 3.648274 4.582480 4.065534 2.526613 1.487421 7 C 3.709694 4.235552 4.511233 2.832193 2.526612 8 C 3.771868 3.911018 4.876887 2.438105 2.875455 9 C 3.771846 3.910725 4.876376 1.346799 2.469611 10 H 4.253368 4.723552 4.963754 1.090307 2.187705 11 H 4.253295 4.724245 4.965339 3.922396 3.498824 12 H 4.346443 4.167075 5.561820 3.393626 3.963362 13 H 4.346309 4.166491 5.560971 2.135012 3.471857 14 C 4.303431 5.406448 4.338750 2.441582 1.343460 15 H 4.787408 5.802032 4.815264 2.703708 2.137929 16 H 4.762615 6.003611 4.521024 3.452257 2.140829 17 C 4.302358 5.405880 4.338622 3.780346 2.485861 18 H 4.761399 6.002775 4.520286 4.219047 2.769915 19 H 4.786065 5.801421 4.815444 4.664339 3.486767 6 7 8 9 10 6 C 0.000000 7 C 1.473468 0.000000 8 C 2.469611 1.346799 0.000000 9 C 2.875456 2.438106 1.458407 0.000000 10 H 3.498827 3.922398 3.441786 2.129694 0.000000 11 H 2.187704 1.090306 2.129693 3.441786 5.012522 12 H 3.471857 2.135012 1.089413 2.184030 4.305375 13 H 3.963364 3.393629 2.184032 1.089414 2.494186 14 C 2.485860 3.780346 4.218381 3.674977 2.637663 15 H 3.486768 4.664339 4.879267 4.045791 2.439525 16 H 2.769917 4.219052 4.918605 4.600396 3.718337 17 C 1.343461 2.441583 3.674975 4.218380 4.658272 18 H 2.140828 3.452257 4.600392 4.918600 4.923085 19 H 2.137929 2.703712 4.045792 4.879267 5.614128 11 12 13 14 15 11 H 0.000000 12 H 2.494186 0.000000 13 H 4.305377 2.456906 0.000000 14 C 4.658268 5.305516 4.574117 0.000000 15 H 5.614124 5.938431 4.767928 1.079868 0.000000 16 H 4.923086 6.002771 5.561510 1.080697 1.800196 17 C 2.637668 4.574116 5.305514 2.941075 4.020883 18 H 3.718342 5.561506 6.002765 2.697470 3.719470 19 H 2.439538 4.767931 5.938431 4.020881 5.100645 16 17 18 19 16 H 0.000000 17 C 2.697473 0.000000 18 H 2.076944 1.080697 0.000000 19 H 3.719469 1.079867 1.800194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1991536 0.7164211 0.6218002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2993022362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000430 0.000537 0.000001 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129711866906E-01 A.U. after 11 cycles NFock= 10 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=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.41D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.43D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.09D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.05D-08 Max=3.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.87D-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 16 -0.000336059 -0.000486731 0.000002378 2 8 -0.000113073 -0.000144498 -0.000001466 3 8 -0.000292918 -0.000280635 -0.000001742 4 6 0.000096052 0.000116914 0.000001036 5 6 0.000073718 0.000092160 -0.000000725 6 6 0.000073824 0.000092295 0.000000908 7 6 0.000096405 0.000117258 -0.000000827 8 6 0.000118780 0.000139248 0.000000864 9 6 0.000118602 0.000139034 -0.000000642 10 1 0.000008016 0.000009690 0.000000064 11 1 0.000008073 0.000009743 -0.000000045 12 1 0.000011927 0.000012871 -0.000000164 13 1 0.000011892 0.000012845 0.000000178 14 6 0.000054751 0.000073501 0.000000958 15 1 0.000004683 0.000006192 0.000000091 16 1 0.000002892 0.000005117 -0.000000079 17 6 0.000054849 0.000073655 -0.000000803 18 1 0.000002878 0.000005120 0.000000094 19 1 0.000004706 0.000006220 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486731 RMS 0.000111353 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 = 0.000000004 at pt 30 Maximum DWI gradient std dev = 0.003362172 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 15.63662 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.561343 -1.324818 -0.000511 2 8 0 -2.831348 -0.720611 -0.000998 3 8 0 -1.016792 -2.620957 -0.003095 4 6 0 0.582435 1.381672 -1.415028 5 6 0 1.540302 0.486019 -0.743189 6 6 0 1.540059 0.484845 0.744228 7 6 0 0.582389 1.379884 1.417166 8 6 0 -0.267559 2.167458 0.730751 9 6 0 -0.267593 2.168317 -0.727648 10 1 0 0.599505 1.378354 -2.505191 11 1 0 0.599501 1.375272 2.507322 12 1 0 -0.977202 2.825904 1.230414 13 1 0 -0.977350 2.827252 -1.226505 14 6 0 2.363479 -0.287493 -1.470479 15 1 0 2.373285 -0.295828 -2.550269 16 1 0 3.084457 -0.967034 -1.038855 17 6 0 2.362573 -0.290267 1.470565 18 1 0 3.083302 -0.969538 1.038101 19 1 0 2.372038 -0.300300 2.550342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406407 0.000000 3 O 1.405887 2.627534 0.000000 4 C 3.731183 4.251234 4.535650 0.000000 5 C 3.667548 4.595447 4.091427 1.473455 0.000000 6 C 3.667180 4.595399 4.091697 2.526605 1.487418 7 C 3.731059 4.251690 4.536656 2.832194 2.526604 8 C 3.795341 3.930574 4.901917 2.438097 2.875430 9 C 3.795327 3.930237 4.901369 1.346793 2.469586 10 H 4.271981 4.737868 4.986721 1.090302 2.187696 11 H 4.271880 4.738684 4.988431 3.922393 3.498815 12 H 4.368625 4.187123 5.584926 3.393617 3.963332 13 H 4.368500 4.186466 5.584019 2.134988 3.471821 14 C 4.317531 5.416013 4.361709 2.441578 1.343462 15 H 4.800145 5.810976 4.836005 2.703687 2.137916 16 H 4.773848 6.011209 4.541862 3.452251 2.140840 17 C 4.316419 5.415488 4.361639 3.780332 2.485851 18 H 4.772595 6.010389 4.541150 4.219048 2.769926 19 H 4.798747 5.810441 4.836285 4.664318 3.486751 6 7 8 9 10 6 C 0.000000 7 C 1.473456 0.000000 8 C 2.469585 1.346793 0.000000 9 C 2.875432 2.438098 1.458399 0.000000 10 H 3.498818 3.922395 3.441774 2.129686 0.000000 11 H 2.187695 1.090301 2.129685 3.441774 5.012515 12 H 3.471820 2.134988 1.089407 2.184026 4.305363 13 H 3.963333 3.393620 2.184028 1.089407 2.494157 14 C 2.485850 3.780333 4.218359 3.674961 2.637666 15 H 3.486751 4.664318 4.879235 4.045763 2.439511 16 H 2.769928 4.219053 4.918593 4.600382 3.718329 17 C 1.343462 2.441579 3.674960 4.218358 4.658255 18 H 2.140838 3.452251 4.600378 4.918587 4.923085 19 H 2.137916 2.703692 4.045765 4.879236 5.614104 11 12 13 14 15 11 H 0.000000 12 H 2.494157 0.000000 13 H 4.305365 2.456919 0.000000 14 C 4.658251 5.305488 4.574090 0.000000 15 H 5.614100 5.938395 4.767886 1.079867 0.000000 16 H 4.923086 6.002752 5.561483 1.080687 1.800182 17 C 2.637671 4.574089 5.305487 2.941045 4.020852 18 H 3.718334 5.561479 6.002745 2.697462 3.719464 19 H 2.439524 4.767889 5.938396 4.020850 5.100613 16 17 18 19 16 H 0.000000 17 C 2.697465 0.000000 18 H 2.076958 1.080687 0.000000 19 H 3.719463 1.079865 1.800180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1981950 0.7103140 0.6169385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9464683466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000432 0.000537 0.000001 Rot= 1.000000 0.000000 0.000000 0.000014 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) = -0.130223662965E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.06D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=8.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.38D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.09D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.02D-08 Max=3.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.87D-09 Max=6.79D-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 16 -0.000311517 -0.000451985 0.000002587 2 8 -0.000100836 -0.000130706 -0.000001546 3 8 -0.000275768 -0.000259351 -0.000001826 4 6 0.000088443 0.000107348 0.000000937 5 6 0.000068807 0.000085569 -0.000000651 6 6 0.000068918 0.000085714 0.000000828 7 6 0.000088837 0.000107727 -0.000000741 8 6 0.000108795 0.000127196 0.000000809 9 6 0.000108603 0.000126960 -0.000000608 10 1 0.000007372 0.000008889 0.000000058 11 1 0.000007434 0.000008947 -0.000000040 12 1 0.000010880 0.000011701 -0.000000152 13 1 0.000010840 0.000011672 0.000000163 14 6 0.000052198 0.000069322 0.000000857 15 1 0.000004458 0.000005837 0.000000083 16 1 0.000002880 0.000004904 -0.000000066 17 6 0.000052305 0.000069482 -0.000000703 18 1 0.000002864 0.000004907 0.000000082 19 1 0.000004485 0.000005868 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451985 RMS 0.000103185 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 = 0.000000004 at pt 32 Maximum DWI gradient std dev = 0.003848887 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 15.91098 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.569169 -1.336080 -0.000439 2 8 0 -2.836803 -0.726878 -0.001082 3 8 0 -1.030546 -2.634729 -0.003195 4 6 0 0.588413 1.388867 -1.415022 5 6 0 1.544950 0.491815 -0.743183 6 6 0 1.544716 0.490651 0.744233 7 6 0 0.588394 1.387109 1.417173 8 6 0 -0.260311 2.176009 0.730754 9 6 0 -0.260361 2.176851 -0.727637 10 1 0 0.605396 1.385443 -2.505182 11 1 0 0.605443 1.382415 2.507326 12 1 0 -0.968892 2.835579 1.230428 13 1 0 -0.969069 2.836896 -1.226503 14 6 0 2.367087 -0.282818 -1.470459 15 1 0 2.376941 -0.291086 -2.550248 16 1 0 3.087195 -0.963279 -1.038857 17 6 0 2.366188 -0.285580 1.470555 18 1 0 3.086032 -0.965786 1.038113 19 1 0 2.375715 -0.295529 2.550331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406422 0.000000 3 O 1.405921 2.627254 0.000000 4 C 3.752538 4.267049 4.561098 0.000000 5 C 3.686543 4.608219 4.117771 1.473443 0.000000 6 C 3.686158 4.608207 4.118084 2.526597 1.487416 7 C 3.752393 4.267594 4.562192 2.832196 2.526596 8 C 3.818706 3.949765 4.926981 2.438089 2.875407 9 C 3.818701 3.949377 4.926389 1.346786 2.469562 10 H 4.290589 4.751963 5.009793 1.090297 2.187687 11 H 4.290459 4.752924 5.011649 3.922390 3.498806 12 H 4.390683 4.206757 5.608020 3.393608 3.963303 13 H 4.390567 4.206016 5.607044 2.134965 3.471786 14 C 4.331793 5.425562 4.385004 2.441574 1.343464 15 H 4.813036 5.819904 4.857068 2.703666 2.137903 16 H 4.785291 6.018854 4.563127 3.452246 2.140850 17 C 4.330636 5.425088 4.385002 3.780320 2.485842 18 H 4.783995 6.018055 4.562445 4.219049 2.769937 19 H 4.811578 5.819460 4.857465 4.664298 3.486734 6 7 8 9 10 6 C 0.000000 7 C 1.473444 0.000000 8 C 2.469561 1.346786 0.000000 9 C 2.875408 2.438091 1.458391 0.000000 10 H 3.498810 3.922393 3.441762 2.129678 0.000000 11 H 2.187687 1.090296 2.129678 3.441762 5.012509 12 H 3.471786 2.134965 1.089401 2.184023 4.305352 13 H 3.963304 3.393611 2.184025 1.089401 2.494129 14 C 2.485841 3.780320 4.218339 3.674947 2.637669 15 H 3.486735 4.664297 4.879203 4.045736 2.439497 16 H 2.769939 4.219054 4.918581 4.600369 3.718322 17 C 1.343464 2.441576 3.674945 4.218338 4.658239 18 H 2.140848 3.452246 4.600365 4.918576 4.923086 19 H 2.137903 2.703671 4.045738 4.879205 5.614082 11 12 13 14 15 11 H 0.000000 12 H 2.494130 0.000000 13 H 4.305355 2.456931 0.000000 14 C 4.658235 5.305463 4.574064 0.000000 15 H 5.614077 5.938361 4.767846 1.079866 0.000000 16 H 4.923087 6.002733 5.561458 1.080676 1.800168 17 C 2.637674 4.574063 5.305462 2.941015 4.020822 18 H 3.718327 5.561454 6.002727 2.697455 3.719458 19 H 2.439511 4.767849 5.938363 4.020819 5.100582 16 17 18 19 16 H 0.000000 17 C 2.697458 0.000000 18 H 2.076973 1.080676 0.000000 19 H 3.719458 1.079864 1.800166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1973045 0.7042505 0.6121247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.5965746101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000434 0.000537 0.000001 Rot= 1.000000 0.000000 0.000000 0.000012 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) = -0.130696753870E-01 A.U. after 11 cycles NFock= 10 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=6.07D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.33D-07 Max=5.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=2.98D-08 Max=3.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.85D-09 Max=6.71D-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 16 -0.000288105 -0.000418706 0.000002815 2 8 -0.000089132 -0.000117823 -0.000001636 3 8 -0.000259126 -0.000238749 -0.000001922 4 6 0.000081202 0.000098249 0.000000839 5 6 0.000064074 0.000079249 -0.000000575 6 6 0.000064198 0.000079411 0.000000749 7 6 0.000081636 0.000098663 -0.000000655 8 6 0.000099273 0.000115757 0.000000743 9 6 0.000099060 0.000115497 -0.000000562 10 1 0.000006756 0.000008126 0.000000052 11 1 0.000006824 0.000008190 -0.000000034 12 1 0.000009881 0.000010596 -0.000000139 13 1 0.000009836 0.000010565 0.000000147 14 6 0.000049654 0.000065211 0.000000756 15 1 0.000004236 0.000005491 0.000000075 16 1 0.000002858 0.000004685 -0.000000053 17 6 0.000049770 0.000065377 -0.000000606 18 1 0.000002840 0.000004688 0.000000069 19 1 0.000004264 0.000005523 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418706 RMS 0.000095371 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 = 0.000000004 at pt 36 Maximum DWI gradient std dev = 0.004436668 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 16.18533 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.576990 -1.347355 -0.000354 2 8 0 -2.842120 -0.732935 -0.001178 3 8 0 -1.044507 -2.648568 -0.003309 4 6 0 0.594357 1.395998 -1.415017 5 6 0 1.549640 0.497629 -0.743176 6 6 0 1.549416 0.496478 0.744238 7 6 0 0.594371 1.394275 1.417181 8 6 0 -0.253149 2.184433 0.730758 9 6 0 -0.253218 2.185256 -0.727626 10 1 0 0.611249 1.392462 -2.505173 11 1 0 0.611355 1.389500 2.507329 12 1 0 -0.960722 2.845068 1.230441 13 1 0 -0.960933 2.846349 -1.226502 14 6 0 2.370803 -0.278051 -1.470439 15 1 0 2.380704 -0.286252 -2.550227 16 1 0 3.090099 -0.959367 -1.038860 17 6 0 2.369913 -0.280800 1.470547 18 1 0 3.088928 -0.961879 1.038126 19 1 0 2.379504 -0.290664 2.550322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406437 0.000000 3 O 1.405953 2.626988 0.000000 4 C 3.773858 4.282601 4.586645 0.000000 5 C 3.705613 4.620866 4.144341 1.473432 0.000000 6 C 3.705207 4.620897 4.144705 2.526590 1.487415 7 C 3.773692 4.283250 4.587842 2.832199 2.526589 8 C 3.841953 3.968568 4.952071 2.438082 2.875385 9 C 3.841957 3.968120 4.951427 1.346780 2.469539 10 H 4.309188 4.765821 5.032969 1.090293 2.187679 11 H 4.309026 4.766952 5.034995 3.922389 3.498799 12 H 4.412602 4.225950 5.631093 3.393600 3.963275 13 H 4.412495 4.225110 5.630035 2.134944 3.471753 14 C 4.346221 5.435090 4.408647 2.441571 1.343466 15 H 4.826089 5.828813 4.878463 2.703646 2.137890 16 H 4.796952 6.026547 4.584837 3.452240 2.140860 17 C 4.345013 5.434675 4.408724 3.780308 2.485834 18 H 4.795605 6.025770 4.584190 4.219050 2.769948 19 H 4.824561 5.828474 4.878995 4.664278 3.486718 6 7 8 9 10 6 C 0.000000 7 C 1.473433 0.000000 8 C 2.469538 1.346780 0.000000 9 C 2.875386 2.438084 1.458384 0.000000 10 H 3.498803 3.922391 3.441751 2.129671 0.000000 11 H 2.187678 1.090291 2.129670 3.441752 5.012504 12 H 3.471752 2.134944 1.089395 2.184020 4.305342 13 H 3.963277 3.393604 2.184022 1.089395 2.494102 14 C 2.485833 3.780309 4.218319 3.674933 2.637673 15 H 3.486719 4.664278 4.879173 4.045710 2.439484 16 H 2.769950 4.219055 4.918570 4.600357 3.718316 17 C 1.343466 2.441573 3.674932 4.218319 4.658225 18 H 2.140858 3.452241 4.600353 4.918565 4.923088 19 H 2.137890 2.703651 4.045712 4.879175 5.614060 11 12 13 14 15 11 H 0.000000 12 H 2.494103 0.000000 13 H 4.305345 2.456943 0.000000 14 C 4.658221 5.305439 4.574040 0.000000 15 H 5.614055 5.938328 4.767806 1.079865 0.000000 16 H 4.923089 6.002716 5.561434 1.080666 1.800155 17 C 2.637678 4.574040 5.305438 2.940987 4.020792 18 H 3.718321 5.561430 6.002710 2.697448 3.719454 19 H 2.439497 4.767810 5.938330 4.020790 5.100551 16 17 18 19 16 H 0.000000 17 C 2.697451 0.000000 18 H 2.076988 1.080666 0.000000 19 H 3.719453 1.079863 1.800152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1964793 0.6982331 0.6073592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.2496676781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000437 0.000536 0.000001 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131132877246E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=6.08D-03 Max=1.11D-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=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=8.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=2.95D-08 Max=3.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-09 Max=6.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000265853 -0.000386918 0.000003064 2 8 -0.000077974 -0.000105852 -0.000001736 3 8 -0.000243017 -0.000218850 -0.000002035 4 6 0.000074308 0.000089615 0.000000741 5 6 0.000059534 0.000073196 -0.000000502 6 6 0.000059669 0.000073368 0.000000673 7 6 0.000074783 0.000090070 -0.000000567 8 6 0.000090236 0.000104941 0.000000686 9 6 0.000089997 0.000104649 -0.000000522 10 1 0.000006173 0.000007404 0.000000045 11 1 0.000006249 0.000007474 -0.000000028 12 1 0.000008932 0.000009559 -0.000000127 13 1 0.000008883 0.000009525 0.000000132 14 6 0.000047132 0.000061191 0.000000662 15 1 0.000004014 0.000005149 0.000000068 16 1 0.000002826 0.000004463 -0.000000040 17 6 0.000047259 0.000061368 -0.000000514 18 1 0.000002806 0.000004466 0.000000057 19 1 0.000004044 0.000005182 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386918 RMS 0.000087918 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 = 0.000000004 at pt 165 Maximum DWI gradient std dev = 0.005146103 at pt 287 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 16.45968 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.584808 -1.358643 -0.000253 2 8 0 -2.847289 -0.738771 -0.001290 3 8 0 -1.058686 -2.662473 -0.003442 4 6 0 0.600266 1.403059 -1.415012 5 6 0 1.554375 0.503463 -0.743169 6 6 0 1.554164 0.502326 0.744244 7 6 0 0.600318 1.401379 1.417189 8 6 0 -0.246082 2.192724 0.730761 9 6 0 -0.246172 2.193522 -0.727616 10 1 0 0.617059 1.399406 -2.505165 11 1 0 0.617238 1.396523 2.507334 12 1 0 -0.952702 2.854361 1.230454 13 1 0 -0.952955 2.855597 -1.226500 14 6 0 2.374633 -0.273189 -1.470419 15 1 0 2.384579 -0.281325 -2.550206 16 1 0 3.093179 -0.955293 -1.038861 17 6 0 2.373754 -0.275924 1.470539 18 1 0 3.091998 -0.957812 1.038140 19 1 0 2.383410 -0.285700 2.550313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406450 0.000000 3 O 1.405983 2.626735 0.000000 4 C 3.795140 4.297870 4.612288 0.000000 5 C 3.724758 4.633376 4.171142 1.473421 0.000000 6 C 3.724328 4.633458 4.171567 2.526585 1.487414 7 C 3.794949 4.298642 4.613608 2.832202 2.526584 8 C 3.865071 3.986959 4.977179 2.438077 2.875364 9 C 3.865084 3.986440 4.976474 1.346775 2.469517 10 H 4.327774 4.779425 5.056244 1.090288 2.187671 11 H 4.327578 4.780755 5.058474 3.922388 3.498792 12 H 4.434366 4.244673 5.654130 3.393593 3.963249 13 H 4.434268 4.243715 5.652977 2.134923 3.471721 14 C 4.360822 5.444592 4.432649 2.441569 1.343467 15 H 4.839308 5.837695 4.900199 2.703625 2.137876 16 H 4.808841 6.034285 4.607009 3.452236 2.140869 17 C 4.359555 5.444245 4.432818 3.780298 2.485826 18 H 4.807436 6.033534 4.606402 4.219052 2.769958 19 H 4.837700 5.837479 4.900891 4.664259 3.486703 6 7 8 9 10 6 C 0.000000 7 C 1.473422 0.000000 8 C 2.469516 1.346775 0.000000 9 C 2.875366 2.438079 1.458378 0.000000 10 H 3.498797 3.922390 3.441741 2.129664 0.000000 11 H 2.187671 1.090286 2.129663 3.441742 5.012499 12 H 3.471721 2.134924 1.089389 2.184017 4.305333 13 H 3.963252 3.393597 2.184020 1.089390 2.494077 14 C 2.485825 3.780298 4.218301 3.674921 2.637677 15 H 3.486704 4.664258 4.879143 4.045683 2.439470 16 H 2.769961 4.219057 4.918560 4.600345 3.718309 17 C 1.343468 2.441570 3.674919 4.218301 4.658211 18 H 2.140867 3.452236 4.600341 4.918555 4.923089 19 H 2.137877 2.703631 4.045686 4.879146 5.614039 11 12 13 14 15 11 H 0.000000 12 H 2.494078 0.000000 13 H 4.305336 2.456954 0.000000 14 C 4.658207 5.305416 4.574018 0.000000 15 H 5.614034 5.938296 4.767768 1.079864 0.000000 16 H 4.923090 6.002700 5.561411 1.080655 1.800142 17 C 2.637683 4.574017 5.305416 2.940959 4.020764 18 H 3.718314 5.561407 6.002693 2.697441 3.719449 19 H 2.439484 4.767772 5.938299 4.020761 5.100521 16 17 18 19 16 H 0.000000 17 C 2.697444 0.000000 18 H 2.077003 1.080655 0.000000 19 H 3.719449 1.079861 1.800139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1957173 0.6922638 0.6026425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.9057999323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\IRCofTSOPT_PM6.chk" B after Tr= 0.000439 0.000536 0.000001 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131533794111E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=6.08D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.23D-07 Max=5.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=2.92D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=6.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000244775 -0.000356623 0.000003324 2 8 -0.000067361 -0.000094822 -0.000001844 3 8 -0.000227480 -0.000199652 -0.000002157 4 6 0.000067769 0.000081441 0.000000643 5 6 0.000055181 0.000067411 -0.000000431 6 6 0.000055333 0.000067602 0.000000598 7 6 0.000068296 0.000081941 -0.000000478 8 6 0.000081678 0.000094745 0.000000627 9 6 0.000081417 0.000094421 -0.000000480 10 1 0.000005622 0.000006724 0.000000038 11 1 0.000005706 0.000006801 -0.000000022 12 1 0.000008035 0.000008587 -0.000000113 13 1 0.000007981 0.000008550 0.000000116 14 6 0.000044645 0.000057271 0.000000574 15 1 0.000003795 0.000004817 0.000000061 16 1 0.000002785 0.000004236 -0.000000028 17 6 0.000044782 0.000057457 -0.000000425 18 1 0.000002763 0.000004238 0.000000045 19 1 0.000003828 0.000004853 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356623 RMS 0.000080830 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 = 0.000000004 at pt 181 Maximum DWI gradient std dev = 0.006011190 at pt 383 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27435 NET REACTION COORDINATE UP TO THIS POINT = 16.73403 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001399 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.017762 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03092 -16.73403 2 -0.03088 -16.45968 3 -0.03083 -16.18533 4 -0.03078 -15.91098 5 -0.03073 -15.63662 6 -0.03068 -15.36227 7 -0.03062 -15.08792 8 -0.03055 -14.81357 9 -0.03049 -14.53921 10 -0.03041 -14.26486 11 -0.03034 -13.99051 12 -0.03025 -13.71616 13 -0.03017 -13.44180 14 -0.03007 -13.16745 15 -0.02997 -12.89310 16 -0.02987 -12.61875 17 -0.02976 -12.34439 18 -0.02965 -12.07004 19 -0.02953 -11.79569 20 -0.02940 -11.52134 21 -0.02927 -11.24698 22 -0.02913 -10.97263 23 -0.02898 -10.69828 24 -0.02883 -10.42393 25 -0.02867 -10.14958 26 -0.02851 -9.87522 27 -0.02833 -9.60087 28 -0.02815 -9.32652 29 -0.02796 -9.05217 30 -0.02776 -8.77782 31 -0.02754 -8.50348 32 -0.02732 -8.22914 33 -0.02708 -7.95480 34 -0.02682 -7.68048 35 -0.02654 -7.40618 36 -0.02625 -7.13188 37 -0.02592 -6.85760 38 -0.02556 -6.58333 39 -0.02517 -6.30907 40 -0.02473 -6.03479 41 -0.02425 -5.76051 42 -0.02371 -5.48622 43 -0.02311 -5.21192 44 -0.02244 -4.93761 45 -0.02170 -4.66329 46 -0.02088 -4.38896 47 -0.01999 -4.11464 48 -0.01900 -3.84031 49 -0.01793 -3.56599 50 -0.01676 -3.29166 51 -0.01550 -3.01734 52 -0.01414 -2.74303 53 -0.01268 -2.46871 54 -0.01113 -2.19440 55 -0.00949 -1.92010 56 -0.00779 -1.64579 57 -0.00607 -1.37149 58 -0.00436 -1.09720 59 -0.00275 -0.82290 60 -0.00137 -0.54862 61 -0.00038 -0.27435 62 0.00000 0.00000 63 -0.00044 0.27438 64 -0.00181 0.54868 65 -0.00411 0.82300 66 -0.00717 1.09732 67 -0.01080 1.37164 68 -0.01477 1.64596 69 -0.01888 1.92028 70 -0.02293 2.19459 71 -0.02674 2.46888 72 -0.03016 2.74313 73 -0.03307 3.01728 74 -0.03538 3.29118 75 -0.03708 3.56448 76 -0.03825 3.83696 77 -0.03907 4.10956 78 -0.03966 4.38265 79 -0.04008 4.65596 80 -0.04039 4.92934 81 -0.04060 5.20268 82 -0.04075 5.47614 83 -0.04083 5.75005 84 -0.04086 6.01781 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.584808 -1.358643 -0.000253 2 8 0 -2.847289 -0.738771 -0.001290 3 8 0 -1.058686 -2.662473 -0.003442 4 6 0 0.600266 1.403059 -1.415012 5 6 0 1.554375 0.503463 -0.743169 6 6 0 1.554164 0.502326 0.744244 7 6 0 0.600318 1.401379 1.417189 8 6 0 -0.246082 2.192724 0.730761 9 6 0 -0.246172 2.193522 -0.727616 10 1 0 0.617059 1.399406 -2.505165 11 1 0 0.617238 1.396523 2.507334 12 1 0 -0.952702 2.854361 1.230454 13 1 0 -0.952955 2.855597 -1.226500 14 6 0 2.374633 -0.273189 -1.470419 15 1 0 2.384579 -0.281325 -2.550206 16 1 0 3.093179 -0.955293 -1.038861 17 6 0 2.373754 -0.275924 1.470539 18 1 0 3.091998 -0.957812 1.038140 19 1 0 2.383410 -0.285700 2.550313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406450 0.000000 3 O 1.405983 2.626735 0.000000 4 C 3.795140 4.297870 4.612288 0.000000 5 C 3.724758 4.633376 4.171142 1.473421 0.000000 6 C 3.724328 4.633458 4.171567 2.526585 1.487414 7 C 3.794949 4.298642 4.613608 2.832202 2.526584 8 C 3.865071 3.986959 4.977179 2.438077 2.875364 9 C 3.865084 3.986440 4.976474 1.346775 2.469517 10 H 4.327774 4.779425 5.056244 1.090288 2.187671 11 H 4.327578 4.780755 5.058474 3.922388 3.498792 12 H 4.434366 4.244673 5.654130 3.393593 3.963249 13 H 4.434268 4.243715 5.652977 2.134923 3.471721 14 C 4.360822 5.444592 4.432649 2.441569 1.343467 15 H 4.839308 5.837695 4.900199 2.703625 2.137876 16 H 4.808841 6.034285 4.607009 3.452236 2.140869 17 C 4.359555 5.444245 4.432818 3.780298 2.485826 18 H 4.807436 6.033534 4.606402 4.219052 2.769958 19 H 4.837700 5.837479 4.900891 4.664259 3.486703 6 7 8 9 10 6 C 0.000000 7 C 1.473422 0.000000 8 C 2.469516 1.346775 0.000000 9 C 2.875366 2.438079 1.458378 0.000000 10 H 3.498797 3.922390 3.441741 2.129664 0.000000 11 H 2.187671 1.090286 2.129663 3.441742 5.012499 12 H 3.471721 2.134924 1.089389 2.184017 4.305333 13 H 3.963252 3.393597 2.184020 1.089390 2.494077 14 C 2.485825 3.780298 4.218301 3.674921 2.637677 15 H 3.486704 4.664258 4.879143 4.045683 2.439470 16 H 2.769961 4.219057 4.918560 4.600345 3.718309 17 C 1.343468 2.441570 3.674919 4.218301 4.658211 18 H 2.140867 3.452236 4.600341 4.918555 4.923089 19 H 2.137877 2.703631 4.045686 4.879146 5.614039 11 12 13 14 15 11 H 0.000000 12 H 2.494078 0.000000 13 H 4.305336 2.456954 0.000000 14 C 4.658207 5.305416 4.574018 0.000000 15 H 5.614034 5.938296 4.767768 1.079864 0.000000 16 H 4.923090 6.002700 5.561411 1.080655 1.800142 17 C 2.637683 4.574017 5.305416 2.940959 4.020764 18 H 3.718314 5.561407 6.002693 2.697441 3.719449 19 H 2.439484 4.767772 5.938299 4.020761 5.100521 16 17 18 19 16 H 0.000000 17 C 2.697444 0.000000 18 H 2.077003 1.080655 0.000000 19 H 3.719449 1.079861 1.800139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1957173 0.6922638 0.6026425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18799 -1.11995 -1.09434 -1.01702 -0.99465 Alpha occ. eigenvalues -- -0.90713 -0.84023 -0.77171 -0.73637 -0.72375 Alpha occ. eigenvalues -- -0.63271 -0.60967 -0.59639 -0.56101 -0.54589 Alpha occ. eigenvalues -- -0.54133 -0.53246 -0.52804 -0.51002 -0.49744 Alpha occ. eigenvalues -- -0.49104 -0.45241 -0.44157 -0.44045 -0.43103 Alpha occ. eigenvalues -- -0.40428 -0.40334 -0.35166 -0.32348 Alpha virt. eigenvalues -- -0.03282 -0.01506 0.01568 0.03354 0.03432 Alpha virt. eigenvalues -- 0.08971 0.11298 0.13573 0.13828 0.14947 Alpha virt. eigenvalues -- 0.16299 0.18442 0.19256 0.19439 0.20755 Alpha virt. eigenvalues -- 0.21031 0.21353 0.21518 0.21834 0.21970 Alpha virt. eigenvalues -- 0.22305 0.22385 0.23585 0.30661 0.31382 Alpha virt. eigenvalues -- 0.31654 0.32890 0.35479 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18799 -1.11995 -1.09434 -1.01702 -0.99465 1 1 S 1S 0.63429 0.00233 0.00363 0.00028 -0.00001 2 1PX -0.15057 -0.33727 0.00948 0.00275 0.00000 3 1PY -0.14248 0.36186 0.00326 -0.00142 0.00000 4 1PZ -0.00087 0.00040 0.00000 0.00000 -0.00305 5 1D 0 -0.07186 -0.00024 0.00009 0.00004 0.00000 6 1D+1 -0.00004 0.00017 0.00000 0.00000 -0.00008 7 1D-1 0.00021 -0.00028 0.00000 0.00000 -0.00008 8 1D+2 -0.00732 0.07672 -0.00073 -0.00102 0.00000 9 1D-2 -0.09623 -0.00593 0.00045 0.00017 0.00000 10 2 O 1S 0.44807 0.58655 -0.00740 -0.00682 0.00000 11 1PX 0.21789 0.16959 -0.00059 -0.00100 0.00000 12 1PY -0.14019 -0.06318 0.00236 0.00119 0.00000 13 1PZ 0.00006 0.00021 0.00000 0.00000 -0.00082 14 3 O 1S 0.45226 -0.58341 0.00343 0.00579 0.00000 15 1PX -0.12437 0.04976 0.00124 -0.00048 0.00000 16 1PY 0.22874 -0.17192 0.00214 0.00120 0.00000 17 1PZ 0.00048 -0.00047 0.00000 0.00000 -0.00081 18 4 C 1S 0.00056 0.00428 0.35067 0.13639 0.37864 19 1PX -0.00049 -0.00167 0.00154 -0.13150 0.02793 20 1PY -0.00048 0.00087 -0.00306 0.12307 -0.02754 21 1PZ 0.00036 0.00162 0.11846 0.05537 0.00121 22 5 C 1S 0.00045 0.00041 0.39134 -0.30221 0.30446 23 1PX -0.00077 -0.00092 -0.03869 -0.13239 -0.00282 24 1PY -0.00034 0.00192 0.03479 0.12595 0.00165 25 1PZ 0.00019 -0.00002 0.04432 -0.01644 -0.20427 26 6 C 1S 0.00044 0.00041 0.39135 -0.30222 -0.30445 27 1PX -0.00077 -0.00092 -0.03868 -0.13236 0.00289 28 1PY -0.00034 0.00192 0.03486 0.12597 -0.00133 29 1PZ -0.00019 0.00003 -0.04427 0.01659 -0.20428 30 7 C 1S 0.00056 0.00429 0.35068 0.13639 -0.37863 31 1PX -0.00049 -0.00167 0.00152 -0.13149 -0.02790 32 1PY -0.00048 0.00087 -0.00293 0.12316 0.02757 33 1PZ -0.00036 -0.00162 -0.11847 -0.05522 0.00123 34 8 C 1S 0.00059 0.00665 0.33490 0.36870 -0.17356 35 1PX -0.00019 0.00014 0.08458 0.02094 -0.06173 36 1PY -0.00068 -0.00179 -0.07976 -0.01984 0.05815 37 1PZ -0.00018 -0.00119 -0.04709 -0.06073 -0.11950 38 9 C 1S 0.00060 0.00664 0.33490 0.36870 0.17357 39 1PX -0.00019 0.00014 0.08459 0.02095 0.06173 40 1PY -0.00069 -0.00179 -0.07980 -0.01991 -0.05800 41 1PZ 0.00017 0.00119 0.04699 0.06071 -0.11957 42 10 H 1S 0.00023 0.00124 0.10958 0.03148 0.17471 43 11 H 1S 0.00023 0.00124 0.10958 0.03148 -0.17471 44 12 H 1S 0.00024 0.00238 0.09828 0.14196 -0.06941 45 13 H 1S 0.00024 0.00238 0.09827 0.14195 0.06941 46 14 C 1S 0.00004 -0.00104 0.18835 -0.33496 0.30640 47 1PX -0.00022 0.00026 -0.06409 0.04851 -0.08075 48 1PY -0.00008 0.00034 0.06023 -0.04562 0.07611 49 1PZ 0.00006 -0.00035 0.06178 -0.08604 0.00867 50 15 H 1S 0.00004 -0.00032 0.06254 -0.11388 0.13900 51 16 H 1S 0.00004 -0.00062 0.06752 -0.14913 0.09019 52 17 C 1S 0.00004 -0.00105 0.18836 -0.33496 -0.30639 53 1PX -0.00022 0.00026 -0.06404 0.04845 0.08070 54 1PY -0.00008 0.00034 0.06036 -0.04580 -0.07617 55 1PZ -0.00006 0.00035 -0.06171 0.08598 0.00857 56 18 H 1S 0.00004 -0.00062 0.06752 -0.14913 -0.09019 57 19 H 1S 0.00004 -0.00032 0.06254 -0.11389 -0.13900 6 7 8 9 10 O O O O O Eigenvalues -- -0.90713 -0.84023 -0.77171 -0.73637 -0.72375 1 1 S 1S 0.00000 -0.00356 -0.00554 -0.51918 0.00000 2 1PX 0.00000 -0.00298 -0.00288 -0.04835 0.00000 3 1PY 0.00000 -0.00256 -0.00241 -0.04505 0.00000 4 1PZ 0.00128 0.00000 0.00000 -0.00028 0.00140 5 1D 0 0.00000 -0.00011 -0.00005 -0.01304 0.00000 6 1D+1 -0.00001 0.00000 0.00000 0.00000 0.00007 7 1D-1 0.00009 0.00000 0.00000 0.00004 -0.00001 8 1D+2 0.00000 -0.00022 -0.00008 -0.00113 0.00000 9 1D-2 0.00000 -0.00031 -0.00014 -0.01482 0.00000 10 2 O 1S 0.00000 0.00140 0.00401 0.52071 0.00000 11 1PX 0.00000 -0.00101 -0.00260 -0.27732 0.00000 12 1PY 0.00000 -0.00010 -0.00035 0.12213 0.00000 13 1PZ 0.00052 0.00000 0.00000 -0.00028 0.00043 14 3 O 1S 0.00000 0.00313 0.00479 0.52038 0.00001 15 1PX 0.00000 -0.00066 -0.00042 0.10139 0.00000 16 1PY 0.00000 -0.00122 -0.00274 -0.28524 0.00000 17 1PZ 0.00028 0.00000 0.00000 -0.00073 0.00064 18 4 C 1S -0.28288 -0.21126 0.27484 0.00047 -0.14250 19 1PX 0.14141 -0.11495 -0.02712 0.00401 -0.20852 20 1PY -0.13195 0.10859 0.02596 0.00302 0.19610 21 1PZ -0.01445 -0.01173 -0.20915 0.00129 0.01825 22 5 C 1S 0.14537 -0.16556 -0.22522 0.00490 -0.19630 23 1PX 0.12017 0.17950 -0.02414 0.00364 0.12033 24 1PY -0.11374 -0.16865 0.02428 0.00421 -0.11286 25 1PZ -0.09667 -0.07011 -0.30977 0.00292 0.11137 26 6 C 1S -0.14537 -0.16556 -0.22522 0.00490 0.19629 27 1PX -0.12005 0.17941 -0.02421 0.00365 -0.12023 28 1PY 0.11397 -0.16884 0.02382 0.00422 0.11281 29 1PZ -0.09653 0.06990 0.30980 -0.00292 0.11152 30 7 C 1S 0.28288 -0.21126 0.27483 0.00048 0.14249 31 1PX -0.14137 -0.11495 -0.02711 0.00401 0.20850 32 1PY 0.13201 0.10858 0.02571 0.00303 -0.19615 33 1PZ -0.01428 0.01186 0.20919 -0.00129 0.01802 34 8 C 1S 0.28908 0.28533 -0.09100 0.00145 -0.23929 35 1PX 0.05304 -0.13851 0.07799 0.00256 0.06189 36 1PY -0.04996 0.12973 -0.07264 0.00364 -0.05793 37 1PZ 0.18948 -0.12445 0.20459 -0.00070 -0.14452 38 9 C 1S -0.28909 0.28532 -0.09099 0.00145 0.23931 39 1PX -0.05303 -0.13850 0.07798 0.00256 -0.06193 40 1PY 0.04975 0.12958 -0.07240 0.00364 0.05807 41 1PZ 0.18953 0.12461 -0.20468 0.00070 -0.14444 42 10 H 1S -0.11615 -0.08713 0.25034 -0.00081 -0.07837 43 11 H 1S 0.11615 -0.08714 0.25035 -0.00081 0.07837 44 12 H 1S 0.14120 0.19255 -0.04253 0.00068 -0.19507 45 13 H 1S -0.14120 0.19254 -0.04253 0.00068 0.19508 46 14 C 1S 0.34900 0.29594 0.17173 -0.00283 0.25732 47 1PX -0.02741 0.07905 0.04177 -0.00022 0.15615 48 1PY 0.02579 -0.07471 -0.03917 0.00340 -0.14763 49 1PZ 0.00948 -0.00940 -0.17881 0.00262 -0.06768 50 15 H 1S 0.15496 0.14315 0.18653 -0.00298 0.16716 51 16 H 1S 0.13777 0.19909 0.07676 -0.00227 0.21173 52 17 C 1S -0.34899 0.29595 0.17173 -0.00282 -0.25731 53 1PX 0.02740 0.07901 0.04170 -0.00021 -0.15601 54 1PY -0.02581 -0.07476 -0.03947 0.00340 0.14785 55 1PZ 0.00944 0.00931 0.17877 -0.00261 -0.06750 56 18 H 1S -0.13777 0.19909 0.07676 -0.00227 -0.21173 57 19 H 1S -0.15496 0.14316 0.18654 -0.00298 -0.16716 11 12 13 14 15 O O O O O Eigenvalues -- -0.63271 -0.60967 -0.59639 -0.56101 -0.54589 1 1 S 1S -0.00036 0.00020 0.00000 0.00000 0.11993 2 1PX 0.00390 0.00132 -0.00001 -0.00155 0.40425 3 1PY 0.00452 0.00188 -0.00001 -0.00213 0.37465 4 1PZ 0.00000 0.00000 0.00060 0.61474 0.00235 5 1D 0 -0.00008 -0.00001 0.00000 -0.00033 -0.01812 6 1D+1 0.00000 0.00000 0.00000 -0.03410 -0.00035 7 1D-1 0.00000 0.00000 -0.00004 -0.03165 -0.00016 8 1D+2 -0.00003 -0.00014 0.00000 -0.00002 -0.00886 9 1D-2 -0.00023 -0.00014 0.00000 0.00020 -0.11741 10 2 O 1S 0.00214 0.00027 -0.00001 0.00000 0.08736 11 1PX 0.00007 0.00067 0.00000 -0.00140 0.21377 12 1PY 0.00361 0.00186 -0.00001 -0.00193 0.52282 13 1PZ 0.00000 0.00000 0.00027 0.55709 0.00238 14 3 O 1S 0.00353 0.00125 0.00000 0.00000 0.08583 15 1PX 0.00433 0.00120 -0.00001 -0.00140 0.53494 16 1PY -0.00142 -0.00060 0.00000 -0.00193 0.17751 17 1PZ -0.00001 0.00000 0.00050 0.55624 0.00199 18 4 C 1S -0.00899 -0.07146 -0.17326 0.00176 -0.00168 19 1PX -0.04857 0.20826 -0.01960 0.00421 -0.02814 20 1PY 0.04319 -0.19655 0.01623 0.00472 -0.03638 21 1PZ 0.28407 0.09746 0.22323 -0.00137 -0.00553 22 5 C 1S -0.10012 0.02554 0.21263 0.00065 -0.00196 23 1PX -0.10032 -0.12450 0.10666 0.00306 -0.03911 24 1PY 0.09388 0.11705 -0.10228 0.00276 -0.03336 25 1PZ 0.08303 -0.26071 -0.08042 -0.00054 0.00503 26 6 C 1S -0.10012 0.02554 -0.21262 -0.00063 -0.00199 27 1PX -0.10030 -0.12456 -0.10646 -0.00285 -0.03917 28 1PY 0.09402 0.11668 0.10257 -0.00255 -0.03335 29 1PZ -0.08292 0.26086 -0.08031 -0.00053 -0.00511 30 7 C 1S -0.00898 -0.07146 0.17326 -0.00174 -0.00166 31 1PX -0.04859 0.20817 0.01969 -0.00404 -0.02820 32 1PY 0.04352 -0.19653 -0.01642 -0.00451 -0.03640 33 1PZ -0.28402 -0.09771 0.22322 -0.00142 0.00544 34 8 C 1S -0.03124 0.02965 -0.18661 -0.00023 -0.00371 35 1PX 0.25725 -0.08485 0.10345 -0.00257 -0.03808 36 1PY -0.24243 0.07848 -0.09611 -0.00228 -0.02513 37 1PZ -0.13963 -0.30635 -0.08117 -0.00036 0.00494 38 9 C 1S -0.03123 0.02965 0.18661 0.00026 -0.00369 39 1PX 0.25727 -0.08481 -0.10346 0.00280 -0.03812 40 1PY -0.24255 0.07816 0.09623 0.00243 -0.02505 41 1PZ 0.13933 0.30644 -0.08104 -0.00033 -0.00497 42 10 H 1S -0.18709 -0.08880 -0.24613 0.00150 0.00341 43 11 H 1S -0.18709 -0.08881 0.24614 -0.00152 0.00339 44 12 H 1S -0.26384 -0.00803 -0.20562 0.00018 0.00716 45 13 H 1S -0.26383 -0.00803 0.20563 -0.00023 0.00723 46 14 C 1S 0.09042 0.03223 -0.03346 0.00017 -0.00100 47 1PX 0.18765 -0.13495 -0.19105 0.00132 -0.01419 48 1PY -0.17808 0.12759 0.18000 0.00268 -0.02688 49 1PZ -0.09712 -0.28825 0.24959 0.00031 -0.00259 50 15 H 1S 0.10654 0.19720 -0.19344 -0.00024 0.00174 51 16 H 1S 0.18233 -0.17890 -0.10973 -0.00043 0.00458 52 17 C 1S 0.09042 0.03223 0.03346 -0.00016 -0.00101 53 1PX 0.18750 -0.13499 0.19091 -0.00124 -0.01419 54 1PY -0.17837 0.12720 -0.18044 -0.00254 -0.02694 55 1PZ 0.09691 0.28843 0.24936 0.00030 0.00254 56 18 H 1S 0.18233 -0.17891 0.10972 0.00042 0.00461 57 19 H 1S 0.10655 0.19721 0.19344 0.00023 0.00173 16 17 18 19 20 O O O O O Eigenvalues -- -0.54133 -0.53246 -0.52804 -0.51002 -0.49744 1 1 S 1S 0.00026 0.00001 -0.00275 0.00001 0.00876 2 1PX 0.25114 0.00003 -0.01133 0.00005 0.03543 3 1PY -0.27173 0.00003 -0.00684 0.00004 0.03422 4 1PZ -0.00031 0.00104 -0.00002 -0.00051 0.00004 5 1D 0 0.00016 0.00000 0.00066 0.00000 -0.00563 6 1D+1 -0.00012 -0.00018 0.00001 0.00003 -0.00004 7 1D-1 0.00020 -0.00011 0.00000 0.00008 0.00000 8 1D+2 -0.05611 0.00000 0.00082 0.00000 -0.00078 9 1D-2 0.00451 -0.00001 0.00362 -0.00002 -0.02407 10 2 O 1S 0.33296 0.00000 -0.00410 0.00001 0.00229 11 1PX -0.54351 0.00003 -0.00238 0.00004 0.04687 12 1PY 0.15425 0.00004 -0.01479 0.00008 0.06514 13 1PZ -0.00084 0.00155 -0.00002 -0.00044 0.00013 14 3 O 1S -0.33371 0.00001 0.00072 0.00000 0.00420 15 1PX -0.11642 0.00005 -0.01326 0.00008 0.07339 16 1PY 0.55206 0.00001 -0.01015 0.00005 0.03816 17 1PZ 0.00162 0.00119 -0.00003 -0.00073 0.00008 18 4 C 1S 0.00038 0.06544 0.02586 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1.86932 11 1PX 1.55743 12 1PY 1.57100 13 1PZ 1.57685 14 3 O 1S 1.86925 15 1PX 1.58637 16 1PY 1.53996 17 1PZ 1.57495 18 4 C 1S 1.11431 19 1PX 0.99410 20 1PY 0.99862 21 1PZ 1.07274 22 5 C 1S 1.08933 23 1PX 0.95642 24 1PY 0.95512 25 1PZ 0.94971 26 6 C 1S 1.08933 27 1PX 0.95640 28 1PY 0.95510 29 1PZ 0.94970 30 7 C 1S 1.11431 31 1PX 0.99412 32 1PY 0.99864 33 1PZ 1.07273 34 8 C 1S 1.10838 35 1PX 1.01968 36 1PY 1.01563 37 1PZ 0.99106 38 9 C 1S 1.10838 39 1PX 1.01970 40 1PY 1.01569 41 1PZ 0.99100 42 10 H 1S 0.84718 43 11 H 1S 0.84718 44 12 H 1S 0.84972 45 13 H 1S 0.84971 46 14 C 1S 1.12468 47 1PX 1.05707 48 1PY 1.05471 49 1PZ 1.11887 50 15 H 1S 0.84284 51 16 H 1S 0.83954 52 17 C 1S 1.12468 53 1PX 1.05710 54 1PY 1.05467 55 1PZ 1.11896 56 18 H 1S 0.83953 57 19 H 1S 0.84284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.855382 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.574598 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.570526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.950588 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.950533 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.179804 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.134748 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.134777 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847178 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847185 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849717 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849708 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.355329 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842839 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839537 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.355405 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839530 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842844 Mulliken charges: 1 1 S 1.144618 2 O -0.574598 3 O -0.570526 4 C -0.179773 5 C 0.049412 6 C 0.049467 7 C -0.179804 8 C -0.134748 9 C -0.134777 10 H 0.152822 11 H 0.152815 12 H 0.150283 13 H 0.150292 14 C -0.355329 15 H 0.157161 16 H 0.160463 17 C -0.355405 18 H 0.160470 19 H 0.157156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.144618 2 O -0.574598 3 O -0.570526 4 C -0.026951 5 C 0.049412 6 C 0.049467 7 C -0.026988 8 C 0.015535 9 C 0.015515 14 C -0.037705 17 C -0.037779 APT charges: 1 1 S 1.144618 2 O -0.574598 3 O -0.570526 4 C -0.179773 5 C 0.049412 6 C 0.049467 7 C -0.179804 8 C -0.134748 9 C -0.134777 10 H 0.152822 11 H 0.152815 12 H 0.150283 13 H 0.150292 14 C -0.355329 15 H 0.157161 16 H 0.160463 17 C -0.355405 18 H 0.160470 19 H 0.157156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.144618 2 O -0.574598 3 O -0.570526 4 C -0.026951 5 C 0.049412 6 C 0.049467 7 C -0.026988 8 C 0.015535 9 C 0.015515 14 C -0.037705 17 C -0.037779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0166 Y= 0.7759 Z= 0.0080 Tot= 1.2789 N-N= 3.239057999323D+02 E-N=-5.763621411860D+02 KE=-3.410103150606D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187987 -0.897142 2 O -1.119948 -0.874263 3 O -1.094342 -1.102907 4 O -1.017025 -1.020785 5 O -0.994654 -1.003452 6 O -0.907131 -0.908910 7 O -0.840233 -0.852573 8 O -0.771709 -0.772903 9 O -0.736369 -0.584148 10 O -0.723754 -0.732494 11 O -0.632709 -0.624729 12 O -0.609673 -0.576466 13 O -0.596387 -0.609891 14 O -0.561010 -0.376940 15 O -0.545886 -0.375160 16 O -0.541334 -0.358821 17 O -0.532456 -0.526551 18 O -0.528044 -0.497285 19 O -0.510015 -0.525404 20 O -0.497437 -0.491030 21 O -0.491040 -0.488504 22 O -0.452414 -0.443618 23 O -0.441567 -0.265621 24 O -0.440452 -0.263138 25 O -0.431026 -0.440125 26 O -0.404285 -0.421173 27 O -0.403342 -0.416541 28 O -0.351659 -0.241390 29 O -0.323481 -0.358554 30 V -0.032822 -0.311737 31 V -0.015056 -0.113679 32 V 0.015681 -0.078588 33 V 0.033544 -0.273328 34 V 0.034325 -0.269324 35 V 0.089714 -0.237451 36 V 0.112978 -0.000189 37 V 0.135734 -0.217723 38 V 0.138280 -0.213349 39 V 0.149469 -0.229696 40 V 0.162993 -0.197930 41 V 0.184425 -0.200648 42 V 0.192561 -0.210412 43 V 0.194386 -0.226727 44 V 0.207550 -0.204772 45 V 0.210313 -0.221625 46 V 0.213533 -0.237008 47 V 0.215181 -0.237090 48 V 0.218340 -0.234455 49 V 0.219700 -0.204280 50 V 0.223046 -0.218036 51 V 0.223848 -0.244123 52 V 0.235848 -0.241110 53 V 0.306611 -0.039304 54 V 0.313818 -0.115656 55 V 0.316536 -0.089637 56 V 0.328896 -0.092657 57 V 0.354788 -0.039490 Total kinetic energy from orbitals=-3.410103150606D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.799 -59.328 79.738 -0.047 0.011 71.870 This type of calculation cannot be archived. ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 15:07:17 2018.