Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4564. 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 09-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSEC ONDGO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall,phase=(3,14)) pm6 geom=co nnectivity gfprint integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=3,102=14,131=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=1,101=3,102=14,131=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=1,101=3,102=14,131=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 C -1.67183 -0.26316 0. C -0.793 0.72516 0.29413 C 0.35139 0.49577 1.16564 C 0.56606 -0.84948 1.68253 C -0.40731 -1.87577 1.31841 C -1.47156 -1.59551 0.52864 H -2.53671 -0.09171 -0.63658 H -0.9202 1.73246 -0.10323 H -0.24191 -2.87762 1.71267 H -2.20191 -2.36038 0.26474 O 2.84313 0.64776 0.40261 S 3.14757 -0.77281 0.48589 O 2.88938 -1.8388 -0.42164 C 1.28695 1.48351 1.36399 H 1.25728 2.41949 0.81799 H 1.99304 1.4835 2.18855 C 1.71063 -1.18605 2.36324 H 2.30825 -0.46766 2.90743 H 1.91202 -2.20525 2.66164 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 6 0 -1.671827 -0.263158 0.000000 2 6 0 -0.792997 0.725156 0.294132 3 6 0 0.351385 0.495769 1.165636 4 6 0 0.566063 -0.849480 1.682525 5 6 0 -0.407307 -1.875767 1.318410 6 6 0 -1.471564 -1.595506 0.528637 7 1 0 -2.536707 -0.091708 -0.636577 8 1 0 -0.920200 1.732463 -0.103227 9 1 0 -0.241906 -2.877621 1.712669 10 1 0 -2.201915 -2.360384 0.264743 11 8 0 2.843131 0.647761 0.402610 12 16 0 3.147571 -0.772807 0.485893 13 8 0 2.889380 -1.838801 -0.421644 14 6 0 1.286951 1.483507 1.363989 15 1 0 1.257279 2.419491 0.817989 16 1 0 1.993040 1.483502 2.188550 17 6 0 1.710632 -1.186055 2.363239 18 1 0 2.308246 -0.467657 2.907433 19 1 0 1.912015 -2.205247 2.661639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354851 0.000000 3 C 2.455212 1.456622 0.000000 4 C 2.860562 2.500831 1.457037 0.000000 5 C 2.436744 2.821826 2.494622 1.460580 0.000000 6 C 1.447313 2.429180 2.846461 2.457628 1.354596 7 H 1.087494 2.138694 3.454588 3.947105 3.396938 8 H 2.134971 1.090295 2.180907 3.473373 3.911960 9 H 3.437052 3.911004 3.468573 2.183364 1.089270 10 H 2.179321 3.392119 3.935551 3.457548 2.136747 11 O 4.623496 3.638569 2.610385 3.010806 4.215712 12 S 4.870568 4.220040 3.144836 2.846400 3.814022 13 O 4.844073 4.543799 3.796195 3.286957 3.727908 14 C 3.696711 2.458836 1.374865 2.462514 3.762620 15 H 4.055290 2.710872 2.154579 3.451286 4.633628 16 H 4.612139 3.453391 2.171866 2.781210 4.219419 17 C 4.228199 3.768566 2.471910 1.373569 2.460292 18 H 4.933150 4.227275 2.791299 2.163652 3.447027 19 H 4.868260 4.637827 3.459636 2.146708 2.700384 6 7 8 9 10 6 C 0.000000 7 H 2.180289 0.000000 8 H 3.432001 2.495026 0.000000 9 H 2.134903 4.306551 5.001043 0.000000 10 H 1.089996 2.464012 4.304601 2.491116 0.000000 11 O 4.864640 5.528958 3.949064 4.864363 5.875409 12 S 4.692022 5.833940 4.813544 4.174180 5.584470 13 O 4.469906 5.704468 5.231464 3.929299 5.163764 14 C 4.217528 4.593901 2.661995 4.634482 5.306225 15 H 4.863179 4.776632 2.462125 5.577401 5.926155 16 H 4.923320 5.566079 3.714995 4.923499 6.006175 17 C 3.695915 5.313791 4.639233 2.664027 4.592468 18 H 4.606265 6.014559 4.932288 3.706570 5.559476 19 H 4.045997 5.927597 5.583143 2.447858 4.763780 11 12 13 14 15 11 O 0.000000 12 S 1.455209 0.000000 13 O 2.620024 1.423597 0.000000 14 C 2.011074 3.053508 4.098048 0.000000 15 H 2.413813 3.724817 4.725833 1.084003 0.000000 16 H 2.147254 3.053345 4.319055 1.085570 1.815450 17 C 2.913675 2.399999 3.093719 2.881765 3.948834 18 H 2.793635 2.580976 3.646986 2.689294 3.715633 19 H 3.756307 2.883115 3.255174 3.959988 5.021546 16 17 18 19 16 H 0.000000 17 C 2.690131 0.000000 18 H 2.103133 1.081381 0.000000 19 H 3.719845 1.080902 1.799064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6522338 0.8072423 0.6938587 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.159294434571 -0.497296341808 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.498546417207 1.370346451489 0.555828926918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.664022154197 0.936867843044 2.202732810632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.069704780953 -1.605284347494 3.179511461733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.769697945014 -3.544685711235 2.491433830858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.780852210021 -3.015069175506 0.998979153710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.793680772381 -0.173302796325 -1.202956192494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.738925250488 3.273880813227 -0.195070759519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.457135352909 -5.437915396371 3.236475366283 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.161015580900 -4.460479120575 0.500291765599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 5.372739686910 1.224091097434 0.760822638361 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 S12 Shell 12 SPD 6 bf 33 - 41 5.948047910806 -1.460393375707 0.918204699886 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 O13 Shell 13 SP 6 bf 42 - 45 5.460137630830 -3.474830095006 -0.796791685574 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 2.431985673437 2.803422154089 2.577565658269 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 2.375913719622 4.572175578851 1.545775189713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 3.766300508880 2.803412705458 4.135760128127 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 3.232626731144 -2.241318920670 4.465874496555 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 4.361953524322 -0.883743446257 5.494252119714 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 3.613185448963 -4.167312677498 5.029768774608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1401710032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.503335292501E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=5.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.00D-05 Max=3.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=1.07D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.28D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.37D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.87D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.71D-09 Max=5.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16920 -1.09747 -1.08438 -1.01351 -0.98698 Alpha occ. eigenvalues -- -0.90063 -0.84434 -0.77137 -0.74972 -0.71337 Alpha occ. eigenvalues -- -0.63120 -0.60895 -0.58904 -0.56775 -0.54557 Alpha occ. eigenvalues -- -0.53561 -0.52479 -0.51737 -0.50974 -0.49449 Alpha occ. eigenvalues -- -0.47803 -0.45340 -0.44391 -0.43190 -0.42716 Alpha occ. eigenvalues -- -0.39709 -0.37497 -0.34286 -0.30824 Alpha virt. eigenvalues -- -0.03055 -0.01357 0.01970 0.03316 0.04575 Alpha virt. eigenvalues -- 0.09472 0.10306 0.14401 0.14584 0.16248 Alpha virt. eigenvalues -- 0.17222 0.18426 0.18891 0.19555 0.20844 Alpha virt. eigenvalues -- 0.20986 0.21251 0.21596 0.21693 0.22543 Alpha virt. eigenvalues -- 0.22775 0.22922 0.23648 0.28032 0.29007 Alpha virt. eigenvalues -- 0.29558 0.30178 0.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16920 -1.09747 -1.08438 -1.01351 -0.98698 1 1 C 1S 0.01258 -0.23152 -0.22331 0.36286 0.18663 2 1PX 0.00731 -0.07830 -0.06564 0.03537 0.05486 3 1PY -0.00054 0.00521 0.00966 -0.05187 0.13149 4 1PZ 0.00429 -0.05390 -0.04746 0.03975 -0.00200 5 2 C 1S 0.02054 -0.26432 -0.21974 0.13769 0.38544 6 1PX 0.00935 -0.02909 -0.00011 -0.13589 0.02642 7 1PY -0.00702 0.07706 0.07301 -0.10406 0.01027 8 1PZ 0.00599 -0.04193 -0.02430 -0.05837 0.01559 9 3 C 1S 0.06180 -0.34888 -0.19793 -0.28493 0.27864 10 1PX 0.02253 -0.00090 0.05250 -0.16786 -0.03306 11 1PY -0.01643 0.04946 0.04822 -0.04316 0.19430 12 1PZ 0.00362 0.00419 0.01579 -0.08508 -0.09106 13 4 C 1S 0.08452 -0.34029 -0.21443 -0.26431 -0.32070 14 1PX 0.03073 0.02265 0.05323 -0.15067 -0.03522 15 1PY 0.00670 -0.03912 -0.00064 -0.08095 0.18390 16 1PZ -0.00867 0.03780 0.03586 -0.06118 -0.06001 17 5 C 1S 0.03073 -0.25684 -0.22789 0.15659 -0.36454 18 1PX 0.01302 -0.00142 0.01626 -0.15080 -0.04527 19 1PY 0.01313 -0.09133 -0.07017 0.00078 -0.01874 20 1PZ 0.00071 0.02596 0.03106 -0.09775 -0.02319 21 6 C 1S 0.01444 -0.23360 -0.22885 0.37698 -0.14774 22 1PX 0.00816 -0.06692 -0.05712 0.01944 -0.08323 23 1PY 0.00433 -0.05872 -0.05255 0.06457 0.08467 24 1PZ 0.00328 -0.02728 -0.02281 -0.00506 -0.08003 25 7 H 1S 0.00243 -0.06517 -0.06638 0.13724 0.07517 26 8 H 1S 0.00584 -0.08321 -0.06685 0.03158 0.17886 27 9 H 1S 0.01092 -0.07775 -0.07005 0.04082 -0.16724 28 10 H 1S 0.00294 -0.06641 -0.06883 0.14427 -0.06003 29 11 O 1S 0.38532 -0.32059 0.54345 0.14400 0.02971 30 1PX 0.02369 0.00770 0.04530 0.06592 -0.02867 31 1PY -0.22987 0.07901 -0.16758 -0.06603 0.02056 32 1PZ -0.00566 -0.03918 0.02224 -0.03764 0.00599 33 12 S 1S 0.62373 0.02779 0.07527 0.03935 -0.00935 34 1PX -0.12206 0.02808 -0.00928 0.03354 0.01439 35 1PY 0.00693 -0.25687 0.36481 0.08123 -0.00095 36 1PZ -0.18703 -0.12439 0.08769 -0.04474 -0.04251 37 1D 0 -0.02151 0.01950 -0.03369 -0.01128 -0.00013 38 1D+1 0.01214 0.00976 -0.00671 0.00386 0.00400 39 1D-1 0.05806 0.03769 -0.03982 -0.00508 0.00734 40 1D+2 -0.07986 0.00189 -0.02784 -0.01910 -0.00352 41 1D-2 -0.00323 0.02201 -0.03001 -0.00453 -0.00163 42 13 O 1S 0.49246 0.37021 -0.39309 -0.03017 0.05512 43 1PX 0.03293 0.03351 -0.02631 0.00776 0.00784 44 1PY 0.22246 0.08437 -0.06471 0.00868 0.01193 45 1PZ 0.16025 0.08041 -0.08425 -0.01292 -0.00129 46 14 C 1S 0.04112 -0.20362 -0.04929 -0.35125 0.30619 47 1PX 0.00166 0.04223 0.05599 0.04971 -0.08581 48 1PY -0.02939 0.08123 0.01997 0.08285 -0.02247 49 1PZ -0.00302 0.01260 0.00154 -0.01341 -0.04193 50 15 H 1S 0.00981 -0.06866 -0.01691 -0.12378 0.14505 51 16 H 1S 0.02416 -0.08593 -0.00176 -0.15613 0.09384 52 17 C 1S 0.08399 -0.17055 -0.07077 -0.29853 -0.31392 53 1PX 0.00204 0.07010 0.05312 0.06643 0.09888 54 1PY 0.01562 -0.04123 0.00182 -0.05867 0.02119 55 1PZ -0.04000 0.04621 0.02501 0.04137 0.04532 56 18 H 1S 0.03982 -0.07232 -0.01096 -0.13665 -0.09872 57 19 H 1S 0.02928 -0.05178 -0.02946 -0.10083 -0.14218 6 7 8 9 10 O O O O O Eigenvalues -- -0.90063 -0.84434 -0.77137 -0.74972 -0.71337 1 1 C 1S -0.24974 0.31402 0.09630 -0.15427 -0.20183 2 1PX -0.04518 -0.12391 -0.07237 0.04334 0.06928 3 1PY -0.20748 -0.14026 -0.22913 -0.03947 -0.10430 4 1PZ 0.03071 -0.04319 0.02110 0.04110 0.07931 5 2 C 1S -0.30342 -0.16403 -0.28179 0.08464 0.10884 6 1PX 0.13272 -0.15329 0.05582 0.12653 0.20182 7 1PY 0.06021 -0.04006 -0.16879 0.08337 0.08400 8 1PZ 0.06872 -0.09631 0.09128 0.06364 0.11379 9 3 C 1S 0.09302 -0.21143 0.23003 0.10968 0.17550 10 1PX 0.14426 0.17389 0.08752 -0.06571 -0.12018 11 1PY 0.13863 0.12813 -0.25059 0.10132 0.04398 12 1PZ 0.04586 0.07048 0.14092 -0.06640 -0.09875 13 4 C 1S -0.14626 -0.17175 0.18533 -0.17057 -0.14280 14 1PX -0.14109 0.22373 0.00182 0.04961 0.10347 15 1PY 0.02236 -0.01575 0.31352 0.05593 0.13715 16 1PZ -0.08333 0.13514 -0.08034 -0.01314 0.04931 17 5 C 1S 0.27657 -0.20325 -0.30024 -0.01149 -0.13418 18 1PX -0.16738 -0.11289 -0.02512 -0.14054 -0.19760 19 1PY -0.04884 -0.06637 0.18189 -0.07816 -0.05596 20 1PZ -0.09350 -0.06155 -0.06685 -0.07798 -0.11205 21 6 C 1S 0.31191 0.26312 0.11617 0.12660 0.20506 22 1PX 0.07307 -0.16490 -0.13284 0.00422 -0.05527 23 1PY -0.14463 0.06504 0.14197 -0.11418 -0.13192 24 1PZ 0.09251 -0.13104 -0.12897 0.03479 0.00377 25 7 H 1S -0.12004 0.19986 0.04972 -0.10844 -0.16428 26 8 H 1S -0.12683 -0.06245 -0.24640 0.06189 0.05757 27 9 H 1S 0.11533 -0.07635 -0.25244 0.00818 -0.07214 28 10 H 1S 0.15636 0.17440 0.06507 0.09825 0.17309 29 11 O 1S 0.05694 -0.03839 -0.07884 -0.43790 0.25615 30 1PX -0.04750 -0.05491 0.01525 0.08249 -0.00902 31 1PY 0.04856 0.04105 -0.06470 -0.27200 0.12906 32 1PZ 0.01839 0.06272 -0.01181 0.00683 -0.03988 33 12 S 1S -0.04357 0.02240 0.03837 0.43982 -0.27602 34 1PX 0.01164 -0.03032 -0.00436 0.02011 -0.01978 35 1PY -0.00167 -0.03864 0.01739 0.00628 0.00137 36 1PZ -0.04561 0.07176 -0.01290 0.08304 -0.00133 37 1D 0 0.00003 0.00722 -0.00230 -0.00012 0.00057 38 1D+1 0.00430 -0.00488 0.00021 -0.00452 -0.00092 39 1D-1 0.00880 0.00415 -0.00173 -0.01367 -0.00268 40 1D+2 -0.00166 0.01053 0.00059 0.00610 -0.00620 41 1D-2 -0.00219 0.00081 -0.00230 -0.00040 0.00125 42 13 O 1S 0.06693 -0.00741 -0.04568 -0.42178 0.27721 43 1PX 0.00512 -0.00853 0.00172 0.03599 -0.03471 44 1PY 0.00366 -0.00885 0.02006 0.14697 -0.13444 45 1PZ -0.01016 0.01988 0.00431 0.14727 -0.10646 46 14 C 1S 0.37398 0.26213 -0.14996 -0.07083 -0.21941 47 1PX -0.01064 0.09707 -0.04777 -0.14184 -0.11459 48 1PY 0.00427 0.05603 -0.17872 -0.04070 -0.12144 49 1PZ -0.00187 0.05447 0.04629 -0.01351 -0.08525 50 15 H 1S 0.17318 0.13043 -0.17625 -0.05150 -0.14010 51 16 H 1S 0.16117 0.18965 -0.07486 -0.09092 -0.17830 52 17 C 1S -0.32515 0.32976 -0.16236 0.09391 0.24527 53 1PX 0.03290 0.09006 -0.05716 0.15571 0.12330 54 1PY 0.00073 0.01842 0.14691 -0.00128 0.00037 55 1PZ 0.01358 0.05916 -0.07664 0.03000 0.13398 56 18 H 1S -0.13119 0.21374 -0.06802 0.10318 0.18746 57 19 H 1S -0.14441 0.16152 -0.17602 0.06887 0.15344 11 12 13 14 15 O O O O O Eigenvalues -- -0.63120 -0.60895 -0.58904 -0.56775 -0.54557 1 1 C 1S -0.04298 -0.02887 -0.19100 -0.02346 -0.00429 2 1PX 0.30150 0.02572 0.12996 -0.02428 -0.09756 3 1PY -0.00535 0.30260 -0.03412 0.03612 0.04567 4 1PZ 0.20768 -0.07234 0.08680 0.05913 -0.04871 5 2 C 1S -0.00105 0.08343 0.17256 0.01875 0.00521 6 1PX -0.01822 -0.23014 0.00160 -0.08418 0.02572 7 1PY -0.27147 0.04073 0.20536 0.06076 -0.00271 8 1PZ 0.07434 -0.16594 -0.07795 0.05396 0.05445 9 3 C 1S -0.09251 -0.02378 -0.20752 -0.01800 0.07912 10 1PX -0.12737 0.16263 -0.10949 -0.11960 -0.07991 11 1PY -0.15407 -0.16902 -0.14211 0.02396 -0.10800 12 1PZ -0.02864 0.16902 -0.06422 0.21258 0.03967 13 4 C 1S -0.10171 -0.02989 0.20265 0.05994 0.01455 14 1PX -0.14366 0.08913 0.15879 -0.09020 -0.10138 15 1PY 0.06149 0.26499 -0.03228 0.06779 0.10464 16 1PZ -0.10028 -0.00790 0.05780 0.19213 -0.00162 17 5 C 1S -0.00913 0.07988 -0.18011 -0.01398 0.00238 18 1PX -0.10312 -0.20140 -0.04043 -0.07256 0.01803 19 1PY 0.22827 -0.19406 0.18186 0.05787 -0.07577 20 1PZ -0.12949 -0.07377 -0.09964 0.06462 0.08382 21 6 C 1S -0.03394 -0.02658 0.18332 0.02145 -0.02799 22 1PX 0.26326 0.10559 -0.11227 -0.03891 -0.11231 23 1PY 0.21083 -0.25238 -0.13227 -0.01369 -0.09900 24 1PZ 0.11743 0.14569 -0.04703 0.06560 -0.01034 25 7 H 1S -0.25646 0.02991 -0.20559 -0.01912 0.07891 26 8 H 1S -0.18016 0.11675 0.24381 0.04346 -0.01673 27 9 H 1S -0.17732 0.11066 -0.23751 -0.03691 0.07489 28 10 H 1S -0.24998 0.03284 0.21695 0.02525 0.09170 29 11 O 1S 0.01289 -0.02717 0.01835 -0.09740 0.26805 30 1PX -0.02351 -0.07663 -0.05073 0.47716 0.08962 31 1PY 0.06426 -0.01952 0.07722 -0.13750 0.48957 32 1PZ 0.10912 0.15380 0.03062 -0.15104 -0.01895 33 12 S 1S 0.04010 -0.01042 0.03063 -0.01644 0.07168 34 1PX 0.00201 -0.06875 -0.03912 0.38025 0.25944 35 1PY -0.04547 -0.00100 -0.05113 0.21027 -0.30288 36 1PZ 0.08783 0.10270 0.00146 -0.18386 -0.05089 37 1D 0 0.00343 -0.00378 0.00387 0.00630 0.02406 38 1D+1 -0.00330 -0.00343 0.00091 -0.01560 -0.01202 39 1D-1 0.01394 0.01577 0.01130 -0.01830 0.05671 40 1D+2 0.00187 0.00302 0.01064 -0.03581 -0.00809 41 1D-2 0.00306 -0.00661 0.00589 0.00148 0.02875 42 13 O 1S -0.00591 0.06223 -0.06922 0.12118 -0.26358 43 1PX 0.00510 -0.05138 -0.01046 0.26625 0.34493 44 1PY -0.01744 -0.06332 0.05903 -0.02504 0.20969 45 1PZ 0.05081 0.00313 0.06847 -0.29061 0.34207 46 14 C 1S 0.05806 -0.05692 0.00734 0.05826 -0.03739 47 1PX 0.22843 0.15709 0.21952 -0.07196 0.09416 48 1PY 0.13951 -0.22717 0.27027 0.14652 -0.01848 49 1PZ 0.10417 0.21865 -0.00878 0.23385 0.04225 50 15 H 1S 0.06676 -0.23063 0.17085 0.03753 -0.04237 51 16 H 1S 0.19241 0.16149 0.09620 0.12059 0.05347 52 17 C 1S 0.06880 -0.06116 -0.03046 0.03434 -0.00509 53 1PX 0.25114 0.07863 -0.25092 -0.09721 0.05894 54 1PY 0.01794 0.31420 0.13139 0.11213 -0.03126 55 1PZ 0.14590 -0.01239 -0.21763 0.18452 0.10593 56 18 H 1S 0.18978 0.13897 -0.12151 0.09634 0.04269 57 19 H 1S 0.07630 -0.20747 -0.17418 -0.03385 0.05067 16 17 18 19 20 O O O O O Eigenvalues -- -0.53561 -0.52479 -0.51737 -0.50974 -0.49449 1 1 C 1S -0.03151 -0.03294 -0.02398 0.05763 0.02856 2 1PX -0.16299 -0.26553 -0.19291 -0.03862 -0.05189 3 1PY -0.10857 -0.06389 0.04227 0.01930 -0.28117 4 1PZ -0.06479 -0.16831 -0.11645 -0.09069 0.20130 5 2 C 1S 0.02942 -0.06687 -0.00421 -0.06849 0.03759 6 1PX 0.15496 -0.02234 0.09322 0.06951 0.08127 7 1PY 0.12069 0.42121 0.02249 -0.11883 0.17590 8 1PZ 0.08923 -0.15920 0.08037 0.00686 0.15669 9 3 C 1S 0.03273 -0.04045 0.02959 -0.00831 -0.05418 10 1PX -0.18210 0.14805 -0.20577 -0.02580 -0.13514 11 1PY -0.08440 0.03555 -0.25681 -0.04056 0.23723 12 1PZ -0.06334 0.06675 -0.03351 -0.12602 0.01926 13 4 C 1S 0.02653 0.05177 0.03656 0.02007 -0.04644 14 1PX -0.17320 -0.18465 -0.22195 0.14491 -0.02529 15 1PY -0.04926 -0.01839 0.14354 0.08248 -0.14303 16 1PZ -0.12798 -0.09936 -0.10094 0.01519 0.21979 17 5 C 1S 0.00996 0.06585 0.02313 0.05298 0.07043 18 1PX 0.19372 -0.07827 0.07164 -0.06272 0.06459 19 1PY 0.01966 0.41146 -0.02313 -0.13342 -0.03680 20 1PZ 0.11635 -0.16068 0.10477 -0.04507 0.22233 21 6 C 1S -0.01719 0.02586 -0.05446 -0.05299 0.00615 22 1PX -0.19675 0.22111 -0.15578 0.11393 -0.08054 23 1PY -0.02654 0.09440 -0.14323 0.00097 0.34373 24 1PZ -0.12191 0.12286 -0.02613 0.03133 0.00035 25 7 H 1S 0.09284 0.19825 0.15600 0.09665 -0.07453 26 8 H 1S 0.06068 0.29734 -0.01054 -0.11791 0.09267 27 9 H 1S 0.04561 -0.28660 0.06367 0.08916 0.12445 28 10 H 1S 0.12445 -0.16527 0.12974 -0.09453 -0.14115 29 11 O 1S -0.05259 0.03496 -0.06659 0.02118 0.04009 30 1PX 0.14919 -0.01214 -0.19925 0.10761 -0.10774 31 1PY -0.09742 0.04545 -0.08624 0.04628 0.05552 32 1PZ 0.44455 -0.01834 -0.22959 0.04719 0.01878 33 12 S 1S 0.09056 0.00522 -0.06814 0.05558 -0.02992 34 1PX 0.07478 0.01790 -0.23371 0.10993 -0.11504 35 1PY 0.01976 -0.04029 0.08400 -0.02773 -0.05464 36 1PZ 0.37817 0.01961 -0.19711 0.13868 -0.02109 37 1D 0 -0.05371 0.00126 0.03767 -0.01427 0.00750 38 1D+1 -0.02142 -0.00158 0.03157 -0.01900 0.01561 39 1D-1 0.02749 0.00130 -0.03187 -0.00067 0.02161 40 1D+2 -0.04806 -0.00152 0.04825 -0.01385 0.00712 41 1D-2 -0.00122 0.00008 0.00012 0.00017 0.01026 42 13 O 1S 0.18775 -0.01566 -0.04397 0.05089 -0.05731 43 1PX -0.00043 0.03082 -0.25286 0.10864 -0.11468 44 1PY -0.38781 -0.00726 0.23552 -0.17216 0.11459 45 1PZ 0.08107 0.04736 -0.16210 0.05992 0.09401 46 14 C 1S -0.02757 -0.02364 -0.01658 -0.02701 -0.04537 47 1PX 0.14024 -0.09506 0.15389 -0.13234 -0.00299 48 1PY 0.05786 -0.05236 0.26290 0.29293 -0.11834 49 1PZ 0.12213 -0.09420 -0.01561 -0.38594 0.14539 50 15 H 1S -0.02572 0.00085 0.16606 0.32082 -0.15908 51 16 H 1S 0.13569 -0.10610 0.06233 -0.27607 0.07713 52 17 C 1S -0.06695 0.01544 0.00304 0.02841 -0.02239 53 1PX 0.15502 0.15937 0.21329 0.02304 -0.05823 54 1PY -0.05381 0.03249 0.09880 0.42832 0.40395 55 1PZ -0.00426 0.10895 0.21058 -0.06271 0.06855 56 18 H 1S 0.02170 0.12086 0.20318 0.18603 0.19198 57 19 H 1S 0.02356 0.02079 0.00793 -0.27802 -0.28147 21 22 23 24 25 O O O O O Eigenvalues -- -0.47803 -0.45340 -0.44391 -0.43190 -0.42716 1 1 C 1S 0.00415 0.02845 0.00704 0.01671 0.00989 2 1PX -0.17330 -0.21867 -0.21813 0.00779 0.04703 3 1PY 0.21803 -0.08827 0.05938 -0.25302 -0.08611 4 1PZ 0.21357 -0.18461 0.07765 0.14561 0.12308 5 2 C 1S -0.03371 -0.00122 0.00318 -0.00471 -0.02182 6 1PX -0.23312 0.25698 0.06026 -0.06042 -0.11592 7 1PY -0.01588 0.05413 0.00941 0.24532 0.10472 8 1PZ 0.23649 0.15773 0.17417 -0.06796 -0.08177 9 3 C 1S 0.02596 0.06189 0.01396 0.01130 0.01376 10 1PX -0.13958 -0.25571 -0.08747 0.06167 0.13484 11 1PY 0.06747 -0.02149 -0.02407 -0.27975 -0.11795 12 1PZ 0.27690 -0.08168 -0.13147 0.13967 0.09478 13 4 C 1S 0.02393 -0.05464 -0.01546 -0.00404 0.01206 14 1PX -0.08911 0.26725 0.04476 0.06754 -0.00907 15 1PY 0.09395 0.06551 0.02179 0.32087 0.15772 16 1PZ 0.20684 0.01507 0.13705 -0.04874 -0.03443 17 5 C 1S -0.03090 -0.00157 -0.01092 -0.01726 -0.00968 18 1PX -0.24625 -0.18331 -0.23754 -0.07990 -0.02590 19 1PY 0.09925 -0.14160 0.03916 -0.29326 -0.11178 20 1PZ 0.15495 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607775 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.075860 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853996 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.535067 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829838 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828134 Mulliken charges: 1 1 C -0.215600 2 C -0.071761 3 C -0.167464 4 C 0.196323 5 C -0.245386 6 C -0.058003 7 H 0.152996 8 H 0.141410 9 H 0.160613 10 H 0.141317 11 O -0.631502 12 S 1.180571 13 O -0.607775 14 C -0.075860 15 H 0.146004 16 H 0.147156 17 C -0.535067 18 H 0.170162 19 H 0.171866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062604 2 C 0.069648 3 C -0.167464 4 C 0.196323 5 C -0.084773 6 C 0.083315 11 O -0.631502 12 S 1.180571 13 O -0.607775 14 C 0.217299 17 C -0.193039 APT charges: 1 1 C -0.215600 2 C -0.071761 3 C -0.167464 4 C 0.196323 5 C -0.245386 6 C -0.058003 7 H 0.152996 8 H 0.141410 9 H 0.160613 10 H 0.141317 11 O -0.631502 12 S 1.180571 13 O -0.607775 14 C -0.075860 15 H 0.146004 16 H 0.147156 17 C -0.535067 18 H 0.170162 19 H 0.171866 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062604 2 C 0.069648 3 C -0.167464 4 C 0.196323 5 C -0.084773 6 C 0.083315 11 O -0.631502 12 S 1.180571 13 O -0.607775 14 C 0.217299 17 C -0.193039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= 1.4902 Z= 2.2676 Tot= 2.7135 N-N= 3.411401710032D+02 E-N=-6.108653224907D+02 KE=-3.439901088502D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169204 -0.906635 2 O -1.097467 -1.031743 3 O -1.084385 -0.946342 4 O -1.013508 -1.015038 5 O -0.986985 -1.004328 6 O -0.900630 -0.910010 7 O -0.844337 -0.861636 8 O -0.771367 -0.776919 9 O -0.749721 -0.652995 10 O -0.713367 -0.690223 11 O -0.631198 -0.622692 12 O -0.608950 -0.580541 13 O -0.589035 -0.605931 14 O -0.567754 -0.456644 15 O -0.545568 -0.405565 16 O -0.535615 -0.429712 17 O -0.524794 -0.526150 18 O -0.517372 -0.449683 19 O -0.509743 -0.516485 20 O -0.494486 -0.485101 21 O -0.478033 -0.439491 22 O -0.453395 -0.431395 23 O -0.443907 -0.347888 24 O -0.431899 -0.406851 25 O -0.427156 -0.315310 26 O -0.397088 -0.383051 27 O -0.374974 -0.370210 28 O -0.342862 -0.288851 29 O -0.308236 -0.342087 30 V -0.030547 -0.297014 31 V -0.013575 -0.160324 32 V 0.019696 -0.126686 33 V 0.033161 -0.274649 34 V 0.045747 -0.211712 35 V 0.094722 -0.197720 36 V 0.103059 -0.074006 37 V 0.144010 -0.216074 38 V 0.145843 -0.210512 39 V 0.162481 -0.227899 40 V 0.172216 -0.198404 41 V 0.184263 -0.222980 42 V 0.188910 -0.202913 43 V 0.195552 -0.213350 44 V 0.208436 -0.225942 45 V 0.209864 -0.233164 46 V 0.212515 -0.259105 47 V 0.215956 -0.240718 48 V 0.216932 -0.243032 49 V 0.225426 -0.220751 50 V 0.227749 -0.215529 51 V 0.229216 -0.233975 52 V 0.236478 -0.245210 53 V 0.280322 -0.062655 54 V 0.290065 -0.120883 55 V 0.295575 -0.097546 56 V 0.301776 -0.102385 57 V 0.331787 -0.038998 Total kinetic energy from orbitals=-3.439901088502D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.882 4.622 122.661 18.484 2.124 53.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010094 0.000013930 -0.000006179 2 6 -0.000018653 -0.000004165 0.000010579 3 6 0.000049289 0.000040463 0.000007061 4 6 0.000020413 0.000009701 0.000014924 5 6 -0.000008351 -0.000001206 -0.000018202 6 6 0.000014498 -0.000007922 0.000009714 7 1 0.000000960 -0.000000380 -0.000000405 8 1 0.000002350 -0.000001004 -0.000003009 9 1 0.000003768 -0.000001374 -0.000004958 10 1 -0.000005693 0.000002124 0.000007955 11 8 -0.000006401 0.000018543 -0.000007534 12 16 -0.003061832 -0.000911678 0.004013850 13 8 0.000003444 -0.000000863 -0.000002534 14 6 -0.000030725 -0.000041725 -0.000000729 15 1 -0.000007763 -0.000003033 -0.000005478 16 1 -0.000011077 -0.000002802 0.000001920 17 6 0.003043435 0.000890343 -0.004012390 18 1 0.000000901 -0.000000347 -0.000001899 19 1 0.000001342 0.000001394 -0.000002685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004013850 RMS 0.000959545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 14 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2813 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795286 0.229903 -0.770967 2 6 0 -1.914108 1.218500 -0.476479 3 6 0 -0.771061 0.985144 0.391039 4 6 0 -0.557576 -0.355115 0.906678 5 6 0 -1.529756 -1.380923 0.547225 6 6 0 -2.595419 -1.100568 -0.243381 7 1 0 -3.660144 0.403581 -1.406799 8 1 0 -2.041821 2.225824 -0.873441 9 1 0 -1.364839 -2.382744 0.941437 10 1 0 -3.325181 -1.866437 -0.506253 11 8 0 1.703308 1.147478 -0.360675 12 16 0 2.019319 -0.279256 -0.279149 13 8 0 1.764340 -1.343073 -1.192683 14 6 0 0.182335 1.967533 0.578904 15 1 0 0.153953 2.900896 0.027229 16 1 0 0.865127 1.978952 1.424271 17 6 0 0.599540 -0.691890 1.577065 18 1 0 1.182141 0.025187 2.139459 19 1 0 0.798056 -1.711668 1.875568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356658 0.000000 3 C 2.453188 1.453821 0.000000 4 C 2.857286 2.495909 1.451810 0.000000 5 C 2.435972 2.820053 2.489635 1.458294 0.000000 6 C 1.445147 2.428291 2.842704 2.455837 1.356206 7 H 1.087394 2.139680 3.452135 3.943821 3.397237 8 H 2.135862 1.090225 2.180143 3.468868 3.910131 9 H 3.435758 3.909110 3.463839 2.182696 1.089150 10 H 2.178418 3.392470 3.931943 3.455446 2.137543 11 O 4.609515 3.619966 2.591126 2.995925 4.203546 12 S 4.866368 4.213556 3.135933 2.837662 3.806901 13 O 4.841723 4.539338 3.789067 3.282480 3.725558 14 C 3.702396 2.463728 1.381791 2.459593 3.760906 15 H 4.058242 2.713126 2.158267 3.446928 4.630253 16 H 4.612685 3.451853 2.175394 2.782060 4.218226 17 C 4.229397 3.766306 2.469342 1.379042 2.463582 18 H 4.932790 4.225386 2.791683 2.165871 3.444814 19 H 4.866821 4.633987 3.455250 2.148656 2.700480 6 7 8 9 10 6 C 0.000000 7 H 2.179368 0.000000 8 H 3.430500 2.494797 0.000000 9 H 2.135906 4.306535 4.999099 0.000000 10 H 1.090050 2.464988 4.304467 2.491048 0.000000 11 O 4.852476 5.514923 3.930871 4.855049 5.864348 12 S 4.687391 5.830451 4.808478 4.167376 5.579820 13 O 4.468499 5.702777 5.227408 3.927741 5.162201 14 C 4.219634 4.599305 2.668874 4.631424 5.308442 15 H 4.862509 4.779159 2.467459 5.573093 5.925913 16 H 4.923402 5.565504 3.713593 4.922425 6.006049 17 C 3.699838 5.314923 4.636251 2.668670 4.596000 18 H 4.605997 6.013889 4.930953 3.704119 5.558236 19 H 4.047105 5.926530 5.579049 2.449706 4.764253 11 12 13 14 15 11 O 0.000000 12 S 1.463584 0.000000 13 O 2.626558 1.425225 0.000000 14 C 1.966891 3.026355 4.074479 0.000000 15 H 2.371803 3.699571 4.700299 1.084582 0.000000 16 H 2.140077 3.055045 4.323527 1.086730 1.818647 17 C 2.890747 2.373093 3.074460 2.871048 3.938103 18 H 2.789592 2.577444 3.648872 2.684707 3.713272 19 H 3.740987 2.861135 3.237860 3.949299 5.010686 16 17 18 19 16 H 0.000000 17 C 2.688360 0.000000 18 H 2.104563 1.081624 0.000000 19 H 3.718715 1.080953 1.798284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6612765 0.8106410 0.6959276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5103871707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -2.122707 0.932679 -1.459050 Rot= 1.000000 0.000019 -0.000016 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) = -0.556590676797E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=8.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.49D-04 Max=5.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.11D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.11D-05 Max=3.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.02D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=5.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.47D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.38D-08 Max=3.98D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.29D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068267 -0.000288358 0.000169006 2 6 0.000496297 0.000056583 0.000377362 3 6 -0.000258452 -0.001021210 -0.000458633 4 6 -0.000484113 0.000272554 -0.000827214 5 6 0.000313051 0.000264548 0.000247242 6 6 -0.000176544 0.000338582 -0.000110593 7 1 0.000004833 0.000018180 0.000015664 8 1 0.000025631 -0.000005398 0.000014743 9 1 0.000012110 0.000012774 0.000000216 10 1 0.000000766 0.000006469 0.000015957 11 8 -0.003530979 0.002013540 0.001839922 12 16 -0.004851842 -0.001521631 0.006823899 13 8 -0.000330273 0.000340679 0.000180283 14 6 0.003611731 -0.001411480 -0.001985741 15 1 0.000168139 -0.000105977 -0.000169396 16 1 -0.000268027 0.000097491 0.000001094 17 6 0.005390765 0.001022290 -0.006072904 18 1 -0.000139060 -0.000092478 0.000069727 19 1 0.000084233 0.000002842 -0.000130632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823899 RMS 0.001786740 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 = 0.000006677 at pt -1 Maximum DWI gradient std dev = 0.040800035 at pt -1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27181 NET REACTION COORDINATE UP TO THIS POINT = 0.27181 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795540 0.228733 -0.770473 2 6 0 -1.913122 1.218660 -0.475045 3 6 0 -0.772385 0.982196 0.389878 4 6 0 -0.557881 -0.353626 0.901790 5 6 0 -1.528275 -1.379391 0.548382 6 6 0 -2.595731 -1.099359 -0.243461 7 1 0 -3.659613 0.403838 -1.406950 8 1 0 -2.041387 2.225579 -0.872742 9 1 0 -1.363291 -2.381364 0.941880 10 1 0 -3.324484 -1.866668 -0.505308 11 8 0 1.693780 1.153205 -0.355439 12 16 0 2.012171 -0.282248 -0.268804 13 8 0 1.763266 -1.342272 -1.191945 14 6 0 0.194227 1.962681 0.571564 15 1 0 0.161403 2.896334 0.019659 16 1 0 0.858941 1.982999 1.431373 17 6 0 0.619076 -0.688502 1.553348 18 1 0 1.181726 0.026903 2.139097 19 1 0 0.811548 -1.708517 1.857493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358638 0.000000 3 C 2.450975 1.450961 0.000000 4 C 2.853546 2.490870 1.446542 0.000000 5 C 2.435447 2.818755 2.484670 1.455595 0.000000 6 C 1.442738 2.427508 2.838763 2.453680 1.358269 7 H 1.087376 2.140704 3.449518 3.940149 3.397916 8 H 2.136960 1.090183 2.179582 3.464397 3.908796 9 H 3.434545 3.907706 3.459394 2.182204 1.089041 10 H 2.177338 3.392950 3.928179 3.453015 2.138707 11 O 4.602271 3.609478 2.581998 2.986828 4.196734 12 S 4.860747 4.207516 3.128327 2.824988 3.795560 13 O 4.840290 4.537416 3.786138 3.278547 3.723487 14 C 3.707607 2.467767 1.388776 2.457640 3.759920 15 H 4.060039 2.713480 2.161700 3.443511 4.627784 16 H 4.613112 3.450068 2.178885 2.783461 4.217124 17 C 4.230966 3.763466 2.465980 1.386326 2.469494 18 H 4.932036 4.222807 2.791218 2.168401 3.442694 19 H 4.865206 4.629571 3.450025 2.150450 2.701271 6 7 8 9 10 6 C 0.000000 7 H 2.178337 0.000000 8 H 3.429067 2.494549 0.000000 9 H 2.137166 4.306675 4.997658 0.000000 10 H 1.090142 2.465860 4.304397 2.491093 0.000000 11 O 4.846286 5.506909 3.920339 4.849938 5.858760 12 S 4.679858 5.825395 4.804713 4.155212 5.571913 13 O 4.467603 5.701118 5.225594 3.925338 5.160587 14 C 4.221874 4.603976 2.674529 4.629657 5.310828 15 H 4.861746 4.779949 2.469529 5.570393 5.925638 16 H 4.923489 5.564814 3.712100 4.921948 6.005973 17 C 3.705713 5.316367 4.632045 2.677584 4.601935 18 H 4.605890 6.012910 4.928874 3.702727 5.557375 19 H 4.049028 5.925362 5.574095 2.453771 4.765984 11 12 13 14 15 11 O 0.000000 12 S 1.472889 0.000000 13 O 2.632864 1.427513 0.000000 14 C 1.939909 3.008462 4.061350 0.000000 15 H 2.351038 3.689436 4.690387 1.085074 0.000000 16 H 2.139676 3.058085 4.330938 1.086981 1.820351 17 C 2.861878 2.329377 3.045196 2.858876 3.925904 18 H 2.784505 2.565775 3.648104 2.679468 3.710351 19 H 3.723555 2.827876 3.215428 3.938578 5.000498 16 17 18 19 16 H 0.000000 17 C 2.685019 0.000000 18 H 2.105082 1.082350 0.000000 19 H 3.716331 1.081656 1.796668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6702051 0.8140896 0.6973711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8168672091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000183 0.000061 -0.000181 Rot= 1.000000 -0.000008 -0.000022 -0.000015 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) = -0.679083804431E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=8.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=6.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.07D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.06D-05 Max=3.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.00D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.05D-07 Max=6.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.54D-07 Max=1.58D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=3.86D-08 Max=4.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=7.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156801 -0.000677576 0.000373695 2 6 0.000853744 0.000100835 0.000876805 3 6 -0.000540179 -0.002056154 -0.000970550 4 6 -0.000628984 0.000602918 -0.002291765 5 6 0.000810609 0.000786123 0.000612872 6 6 -0.000325247 0.000747950 -0.000148053 7 1 0.000014334 0.000030063 0.000014992 8 1 0.000034271 -0.000009148 0.000050198 9 1 0.000045521 0.000052391 0.000021269 10 1 0.000026758 -0.000002181 0.000034856 11 8 -0.008529730 0.004717468 0.004655286 12 16 -0.006022262 -0.002286544 0.009424274 13 8 -0.000934880 0.000684693 0.000491995 14 6 0.008103323 -0.003337734 -0.004913080 15 1 0.000488087 -0.000290704 -0.000455105 16 1 -0.000363424 0.000178548 0.000243876 17 6 0.007013083 0.000850619 -0.007624893 18 1 -0.000254125 -0.000128218 0.000133381 19 1 0.000365902 0.000036652 -0.000530054 ------------------------------------------------------------------- Cartesian Forces: Max 0.009424274 RMS 0.002886117 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 = 0.000004770 at pt 17 Maximum DWI gradient std dev = 0.021675867 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28013 NET REACTION COORDINATE UP TO THIS POINT = 0.55194 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795857 0.227346 -0.769626 2 6 0 -1.911319 1.218761 -0.473069 3 6 0 -0.773257 0.977771 0.387689 4 6 0 -0.559214 -0.352319 0.896993 5 6 0 -1.526778 -1.377710 0.549611 6 6 0 -2.596388 -1.097769 -0.243742 7 1 0 -3.659122 0.404714 -1.406502 8 1 0 -2.040419 2.225267 -0.871295 9 1 0 -1.362134 -2.379925 0.942313 10 1 0 -3.323769 -1.866831 -0.504502 11 8 0 1.679087 1.161415 -0.347371 12 16 0 2.007566 -0.283940 -0.261357 13 8 0 1.761632 -1.341286 -1.191240 14 6 0 0.212584 1.954582 0.560028 15 1 0 0.174789 2.888245 0.007074 16 1 0 0.850935 1.987776 1.440425 17 6 0 0.633623 -0.686889 1.537197 18 1 0 1.176375 0.025754 2.145188 19 1 0 0.820169 -1.707450 1.844264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361344 0.000000 3 C 2.448147 1.447122 0.000000 4 C 2.848895 2.484662 1.440258 0.000000 5 C 2.434574 2.816985 2.478367 1.451992 0.000000 6 C 1.439538 2.426565 2.833792 2.450928 1.360823 7 H 1.087335 2.142145 3.446118 3.935558 3.398574 8 H 2.138390 1.090094 2.178757 3.459011 3.906948 9 H 3.432806 3.905823 3.453767 2.181266 1.088926 10 H 2.175904 3.393653 3.923376 3.449739 2.139993 11 O 4.590851 3.593063 2.566716 2.974865 4.186801 12 S 4.857224 4.202450 3.121883 2.816879 3.787557 13 O 4.838292 4.534333 3.781099 3.274919 3.720959 14 C 3.715110 2.473800 1.398479 2.455811 3.758944 15 H 4.063051 2.714694 2.166465 3.439763 4.624722 16 H 4.613299 3.447156 2.183200 2.785656 4.215870 17 C 4.233035 3.761568 2.464097 1.394510 2.473841 18 H 4.931065 4.220472 2.792169 2.170990 3.438403 19 H 4.863281 4.625340 3.445437 2.153230 2.700559 6 7 8 9 10 6 C 0.000000 7 H 2.176895 0.000000 8 H 3.427169 2.494205 0.000000 9 H 2.138699 4.306658 4.995702 0.000000 10 H 1.090200 2.466979 4.304276 2.490894 0.000000 11 O 4.836769 5.494619 3.903973 4.842871 5.850089 12 S 4.675363 5.822109 4.801492 4.146909 5.566668 13 O 4.466474 5.699073 5.222859 3.922848 5.158402 14 C 4.225306 4.610796 2.682905 4.627508 5.314341 15 H 4.861135 4.781736 2.473504 5.566905 5.925569 16 H 4.923519 5.563424 3.709498 4.921646 6.005738 17 C 3.711271 5.318329 4.629469 2.683897 4.606707 18 H 4.604674 6.011667 4.927960 3.698409 5.554641 19 H 4.050228 5.923915 5.569873 2.455236 4.765955 11 12 13 14 15 11 O 0.000000 12 S 1.484705 0.000000 13 O 2.642431 1.429386 0.000000 14 C 1.898188 2.984563 4.040945 0.000000 15 H 2.317431 3.673403 4.673646 1.085778 0.000000 16 H 2.136568 3.065054 4.340240 1.087976 1.822777 17 C 2.839159 2.298888 3.024072 2.847718 3.915787 18 H 2.784833 2.564810 3.652818 2.676191 3.710601 19 H 3.710983 2.805340 3.199174 3.927964 4.991212 16 17 18 19 16 H 0.000000 17 C 2.685223 0.000000 18 H 2.110008 1.082632 0.000000 19 H 3.717355 1.081959 1.794835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6783069 0.8172177 0.6989732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1265591155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000125 -0.000017 -0.000077 Rot= 1.000000 0.000002 0.000002 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.883679580852E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-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=6.20D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.97D-04 Max=6.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.17D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.91D-05 Max=3.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.98D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.45D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.70D-07 Max=1.84D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.50D-08 Max=5.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.75D-09 Max=9.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294550 -0.001179710 0.000649858 2 6 0.001475076 0.000161886 0.001575269 3 6 -0.000882714 -0.003416655 -0.001780128 4 6 -0.001374482 0.000838337 -0.003503920 5 6 0.001188062 0.001246903 0.001007529 6 6 -0.000633460 0.001252037 -0.000332233 7 1 0.000028450 0.000056268 0.000022087 8 1 0.000064138 -0.000020116 0.000087982 9 1 0.000066077 0.000079675 0.000020386 10 1 0.000048093 -0.000007670 0.000039345 11 8 -0.014664649 0.008730694 0.008023640 12 16 -0.008211342 -0.003441862 0.013714540 13 8 -0.001612564 0.000890397 0.000655377 14 6 0.014226819 -0.006039594 -0.008505712 15 1 0.000783573 -0.000469616 -0.000724125 16 1 -0.000676888 0.000335072 0.000380536 17 6 0.010441256 0.001118947 -0.010950664 18 1 -0.000434731 -0.000182413 0.000345446 19 1 0.000463836 0.000047420 -0.000725214 ------------------------------------------------------------------- Cartesian Forces: Max 0.014664649 RMS 0.004616107 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 = 0.000004548 at pt 69 Maximum DWI gradient std dev = 0.010890695 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28102 NET REACTION COORDINATE UP TO THIS POINT = 0.83296 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796257 0.225741 -0.768721 2 6 0 -1.909351 1.218951 -0.470885 3 6 0 -0.774390 0.973068 0.385225 4 6 0 -0.561181 -0.351209 0.892351 5 6 0 -1.525298 -1.376043 0.550968 6 6 0 -2.597264 -1.096062 -0.244209 7 1 0 -3.658562 0.405666 -1.406156 8 1 0 -2.039375 2.224919 -0.869887 9 1 0 -1.361130 -2.378664 0.942529 10 1 0 -3.322988 -1.867065 -0.503997 11 8 0 1.663898 1.170764 -0.339056 12 16 0 2.003614 -0.285683 -0.254558 13 8 0 1.759952 -1.340505 -1.190653 14 6 0 0.232190 1.946071 0.548034 15 1 0 0.187328 2.880626 -0.004613 16 1 0 0.841529 1.993497 1.449325 17 6 0 0.647393 -0.685495 1.522675 18 1 0 1.169842 0.023895 2.152466 19 1 0 0.826956 -1.706611 1.833270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364469 0.000000 3 C 2.445002 1.442747 0.000000 4 C 2.843871 2.478180 1.433996 0.000000 5 C 2.433645 2.815257 2.471771 1.447877 0.000000 6 C 1.435923 2.425672 2.828489 2.447899 1.363747 7 H 1.087320 2.143805 3.442301 3.930619 3.399358 8 H 2.140051 1.089992 2.177756 3.453545 3.905129 9 H 3.430874 3.903987 3.448037 2.180140 1.088816 10 H 2.174250 3.394549 3.918217 3.446040 2.141436 11 O 4.579375 3.576005 2.551258 2.963738 4.177241 12 S 4.854347 4.197858 3.116261 2.810314 3.780341 13 O 4.836342 4.531299 3.776097 3.271891 3.718518 14 C 3.723557 2.480544 1.409413 2.454687 3.758353 15 H 4.066209 2.715629 2.171555 3.436505 4.621794 16 H 4.612828 3.443032 2.187414 2.788451 4.214583 17 C 4.235513 3.760071 2.462943 1.403461 2.478236 18 H 4.929911 4.218004 2.793584 2.173714 3.433424 19 H 4.861278 4.621193 3.441196 2.156239 2.699384 6 7 8 9 10 6 C 0.000000 7 H 2.175238 0.000000 8 H 3.425146 2.493799 0.000000 9 H 2.140431 4.306624 4.993781 0.000000 10 H 1.090236 2.468159 4.304170 2.490595 0.000000 11 O 4.827525 5.482031 3.886805 4.836496 5.841631 12 S 4.671712 5.819310 4.798698 4.139455 5.561985 13 O 4.465517 5.697004 5.220156 3.920382 5.156069 14 C 4.229424 4.618404 2.692259 4.625757 5.318465 15 H 4.860597 4.783369 2.477268 5.563715 5.925561 16 H 4.923284 5.561097 3.705659 4.921823 6.005216 17 C 3.717289 5.320707 4.627481 2.690270 4.611663 18 H 4.603199 6.010243 4.927291 3.693515 5.551402 19 H 4.051416 5.922455 5.565954 2.456174 4.765565 11 12 13 14 15 11 O 0.000000 12 S 1.497927 0.000000 13 O 2.653473 1.431186 0.000000 14 C 1.854136 2.960207 4.019786 0.000000 15 H 2.283799 3.658808 4.658088 1.086657 0.000000 16 H 2.133421 3.073812 4.350696 1.088976 1.824531 17 C 2.818691 2.271066 3.004825 2.836804 3.906594 18 H 2.786948 2.566083 3.658724 2.673603 3.712039 19 H 3.701184 2.786142 3.185691 3.917610 4.982939 16 17 18 19 16 H 0.000000 17 C 2.687018 0.000000 18 H 2.116962 1.082971 0.000000 19 H 3.720004 1.082309 1.792794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6857414 0.8201238 0.7004480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4145611521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000071 -0.000014 -0.000039 Rot= 1.000000 0.000002 0.000012 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) = -0.119494202937E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=6.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.01D-04 Max=6.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=3.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=7.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.99D-07 Max=6.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.76D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 28 RMS=5.16D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.03D-09 Max=1.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469796 -0.001802942 0.000978450 2 6 0.002138266 0.000281287 0.002394689 3 6 -0.001281954 -0.004840559 -0.002774072 4 6 -0.002257007 0.000881188 -0.004789465 5 6 0.001608608 0.001759422 0.001523482 6 6 -0.001052706 0.001841502 -0.000578086 7 1 0.000048433 0.000086206 0.000020992 8 1 0.000097603 -0.000032582 0.000122535 9 1 0.000084782 0.000102786 0.000012591 10 1 0.000076099 -0.000019166 0.000034925 11 8 -0.021474025 0.013780191 0.011724826 12 16 -0.010512011 -0.005136572 0.018611037 13 8 -0.002390129 0.001020574 0.000793726 14 6 0.021123731 -0.009093883 -0.012580385 15 1 0.001059925 -0.000647093 -0.000970598 16 1 -0.001006753 0.000531219 0.000563907 17 6 0.014306520 0.001488365 -0.014755083 18 1 -0.000658483 -0.000260966 0.000585191 19 1 0.000558898 0.000061023 -0.000918662 ------------------------------------------------------------------- Cartesian Forces: Max 0.021474025 RMS 0.006604513 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 = 0.000002125 at pt 71 Maximum DWI gradient std dev = 0.006412374 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28116 NET REACTION COORDINATE UP TO THIS POINT = 1.11412 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796717 0.224001 -0.767774 2 6 0 -1.907340 1.219237 -0.468577 3 6 0 -0.775619 0.968442 0.382526 4 6 0 -0.563424 -0.350439 0.887859 5 6 0 -1.523832 -1.374404 0.552434 6 6 0 -2.598297 -1.094299 -0.244776 7 1 0 -3.657935 0.406652 -1.405943 8 1 0 -2.038310 2.224569 -0.868566 9 1 0 -1.360252 -2.377569 0.942590 10 1 0 -3.322137 -1.867372 -0.503702 11 8 0 1.648576 1.180902 -0.330702 12 16 0 2.000033 -0.287551 -0.248049 13 8 0 1.758227 -1.339857 -1.190132 14 6 0 0.252320 1.937353 0.535885 15 1 0 0.198909 2.873534 -0.015292 16 1 0 0.831223 1.999798 1.457485 17 6 0 0.660714 -0.684185 1.508949 18 1 0 1.162758 0.021563 2.159946 19 1 0 0.832883 -1.705907 1.823348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367847 0.000000 3 C 2.441766 1.438078 0.000000 4 C 2.838785 2.471824 1.428228 0.000000 5 C 2.432711 2.813630 2.465283 1.443397 0.000000 6 C 1.432066 2.424863 2.823219 2.444769 1.366922 7 H 1.087344 2.145584 3.438310 3.925648 3.400264 8 H 2.141871 1.089879 2.176574 3.448331 3.903400 9 H 3.428839 3.902270 3.442565 2.178803 1.088724 10 H 2.172473 3.395591 3.913055 3.442096 2.142975 11 O 4.568076 3.558794 2.535853 2.953446 4.168176 12 S 4.851867 4.193639 3.111172 2.804561 3.773546 13 O 4.834413 4.528354 3.771190 3.269107 3.716133 14 C 3.732523 2.487723 1.420903 2.454245 3.758021 15 H 4.069401 2.716330 2.176543 3.433779 4.618996 16 H 4.611635 3.437836 2.191157 2.791617 4.213150 17 C 4.238172 3.758793 2.462328 1.412676 2.482653 18 H 4.928485 4.215336 2.795193 2.176303 3.427912 19 H 4.859265 4.617165 3.437352 2.159191 2.698004 6 7 8 9 10 6 C 0.000000 7 H 2.173476 0.000000 8 H 3.423096 2.493347 0.000000 9 H 2.142282 4.306604 4.991965 0.000000 10 H 1.090242 2.469409 4.304104 2.490192 0.000000 11 O 4.818698 5.469430 3.869324 4.830842 5.833514 12 S 4.668565 5.816807 4.796249 4.132471 5.557580 13 O 4.464672 5.694882 5.217492 3.917941 5.153597 14 C 4.233954 4.626427 2.702214 4.624321 5.322914 15 H 4.860116 4.784836 2.480802 5.560809 5.925580 16 H 4.922675 5.557865 3.700710 4.922297 6.004303 17 C 3.723560 5.323275 4.625814 2.696779 4.616687 18 H 4.601453 6.008572 4.926657 3.688274 5.547736 19 H 4.052678 5.921036 5.562265 2.456971 4.765021 11 12 13 14 15 11 O 0.000000 12 S 1.512187 0.000000 13 O 2.665496 1.432947 0.000000 14 C 1.809066 2.935856 3.998374 0.000000 15 H 2.250783 3.645639 4.643747 1.087697 0.000000 16 H 2.129851 3.083331 4.361479 1.090126 1.825461 17 C 2.799774 2.244580 2.986550 2.825969 3.897941 18 H 2.789877 2.568078 3.664843 2.671464 3.714082 19 H 3.693095 2.768512 3.173534 3.907423 4.975319 16 17 18 19 16 H 0.000000 17 C 2.689886 0.000000 18 H 2.125271 1.083478 0.000000 19 H 3.723722 1.082776 1.790606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6927044 0.8228855 0.7018083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6889512761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000037 -0.000011 -0.000028 Rot= 1.000000 0.000001 0.000017 0.000002 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) = -0.161808550503E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.36D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.87D-04 Max=6.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.04D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=3.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.64D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.65D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.86D-07 Max=8.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.10D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 28 RMS=5.35D-08 Max=6.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.01D-09 Max=1.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656204 -0.002412887 0.001324253 2 6 0.002727638 0.000463317 0.003204920 3 6 -0.001557588 -0.005941155 -0.003899299 4 6 -0.002998596 0.000611352 -0.005962578 5 6 0.001989876 0.002212929 0.002066827 6 6 -0.001510943 0.002399809 -0.000804799 7 1 0.000071916 0.000116130 0.000014697 8 1 0.000126949 -0.000041823 0.000150450 9 1 0.000095482 0.000117560 0.000001952 10 1 0.000105478 -0.000034435 0.000026424 11 8 -0.027978187 0.019041402 0.015216997 12 16 -0.012629985 -0.007049927 0.023526473 13 8 -0.003204516 0.001150595 0.000941550 14 6 0.027722531 -0.012126904 -0.016526706 15 1 0.001277598 -0.000790889 -0.001160919 16 1 -0.001329838 0.000730902 0.000679278 17 6 0.017945790 0.001838297 -0.018446569 18 1 -0.000862711 -0.000352656 0.000767076 19 1 0.000665310 0.000068383 -0.001120027 ------------------------------------------------------------------- Cartesian Forces: Max 0.027978187 RMS 0.008544786 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 = 0.000004226 at pt 18 Maximum DWI gradient std dev = 0.004959522 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28121 NET REACTION COORDINATE UP TO THIS POINT = 1.39533 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797211 0.222217 -0.766781 2 6 0 -1.905357 1.219615 -0.466202 3 6 0 -0.776733 0.964123 0.379573 4 6 0 -0.565645 -0.350104 0.883515 5 6 0 -1.522407 -1.372817 0.553974 6 6 0 -2.599440 -1.092534 -0.245368 7 1 0 -3.657252 0.407676 -1.405831 8 1 0 -2.037257 2.224248 -0.867314 9 1 0 -1.359508 -2.376623 0.942560 10 1 0 -3.321233 -1.867739 -0.503535 11 8 0 1.633208 1.191601 -0.322364 12 16 0 1.996652 -0.289532 -0.241611 13 8 0 1.756431 -1.339246 -1.189626 14 6 0 0.272628 1.928414 0.523634 15 1 0 0.209671 2.866853 -0.025125 16 1 0 0.820406 2.006391 1.464470 17 6 0 0.673698 -0.682924 1.495571 18 1 0 1.155597 0.018865 2.166962 19 1 0 0.838578 -1.705336 1.813716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371333 0.000000 3 C 2.438623 1.433319 0.000000 4 C 2.833887 2.465884 1.423274 0.000000 5 C 2.431800 2.812137 2.459214 1.438726 0.000000 6 C 1.428130 2.424160 2.818270 2.441700 1.370220 7 H 1.087405 2.147390 3.434340 3.920889 3.401257 8 H 2.143774 1.089759 2.175215 3.443593 3.901795 9 H 3.426777 3.900704 3.437610 2.177265 1.088651 10 H 2.170671 3.396742 3.908171 3.438079 2.144539 11 O 4.556954 3.541598 2.520373 2.943799 4.159582 12 S 4.849620 4.189707 3.106314 2.799097 3.766994 13 O 4.832455 4.525462 3.766273 3.266244 3.713765 14 C 3.741683 2.495153 1.432400 2.454355 3.757818 15 H 4.072529 2.716852 2.181091 3.431553 4.616303 16 H 4.609654 3.431661 2.194124 2.794945 4.211511 17 C 4.240841 3.757623 2.462106 1.421743 2.487054 18 H 4.926753 4.212457 2.796815 2.178543 3.422020 19 H 4.857303 4.613301 3.433950 2.161891 2.696623 6 7 8 9 10 6 C 0.000000 7 H 2.171698 0.000000 8 H 3.421098 2.492854 0.000000 9 H 2.144175 4.306609 4.990290 0.000000 10 H 1.090220 2.470740 4.304101 2.489682 0.000000 11 O 4.810251 5.456868 3.851707 4.825827 5.825708 12 S 4.665714 5.814477 4.794061 4.125776 5.553310 13 O 4.463866 5.692666 5.214829 3.915539 5.150990 14 C 4.238663 4.634591 2.712531 4.623063 5.327447 15 H 4.859666 4.786125 2.484131 5.558128 5.925582 16 H 4.921608 5.553732 3.694715 4.922929 6.002925 17 C 3.729890 5.325850 4.624300 2.703400 4.621655 18 H 4.599440 6.006625 4.925938 3.682836 5.543721 19 H 4.054050 5.919696 5.558775 2.457870 4.764458 11 12 13 14 15 11 O 0.000000 12 S 1.527210 0.000000 13 O 2.678155 1.434690 0.000000 14 C 1.763457 2.911553 3.976748 0.000000 15 H 2.218396 3.633585 4.630313 1.088930 0.000000 16 H 2.125395 3.092819 4.371916 1.091473 1.825456 17 C 2.781976 2.218731 2.968729 2.815067 3.889570 18 H 2.792878 2.569769 3.670443 2.669558 3.716324 19 H 3.685990 2.751365 3.161730 3.897275 4.968076 16 17 18 19 16 H 0.000000 17 C 2.693493 0.000000 18 H 2.134504 1.084205 0.000000 19 H 3.728166 1.083388 1.788339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6993813 0.8255709 0.7030836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9586000263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000019 -0.000010 -0.000037 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214075255263E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=5.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.66D-05 Max=8.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.90D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.95D-07 Max=8.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=2.20D-07 Max=2.95D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.30D-08 Max=4.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.82D-09 Max=8.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815255 -0.002845691 0.001650676 2 6 0.003125260 0.000675447 0.003859055 3 6 -0.001485298 -0.006456387 -0.005034443 4 6 -0.003302831 0.000017296 -0.006842200 5 6 0.002237982 0.002507413 0.002530903 6 6 -0.001919407 0.002806479 -0.000928213 7 1 0.000094439 0.000143575 0.000008314 8 1 0.000146315 -0.000043822 0.000171071 9 1 0.000093318 0.000121156 -0.000006698 10 1 0.000129531 -0.000050139 0.000018386 11 8 -0.033181953 0.023558513 0.017954258 12 16 -0.014401673 -0.008773341 0.027963018 13 8 -0.003985462 0.001370940 0.001131132 14 6 0.032873359 -0.014747999 -0.019769145 15 1 0.001414117 -0.000888377 -0.001280649 16 1 -0.001583977 0.000886472 0.000673493 17 6 0.020768686 0.002097400 -0.021604004 18 1 -0.000994036 -0.000444930 0.000831934 19 1 0.000786884 0.000065993 -0.001326891 ------------------------------------------------------------------- Cartesian Forces: Max 0.033181953 RMS 0.010140640 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 = 0.000007034 at pt 14 Maximum DWI gradient std dev = 0.004209769 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 1.67655 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797725 0.220469 -0.765729 2 6 0 -1.903448 1.220073 -0.463802 3 6 0 -0.777551 0.960220 0.376339 4 6 0 -0.567615 -0.350239 0.879290 5 6 0 -1.521055 -1.371309 0.555560 6 6 0 -2.600656 -1.090806 -0.245920 7 1 0 -3.656524 0.408751 -1.405772 8 1 0 -2.036240 2.223984 -0.866093 9 1 0 -1.358919 -2.375815 0.942496 10 1 0 -3.320303 -1.868155 -0.503432 11 8 0 1.617854 1.202680 -0.314083 12 16 0 1.993343 -0.291603 -0.235072 13 8 0 1.754530 -1.338581 -1.189084 14 6 0 0.292861 1.919238 0.511298 15 1 0 0.219741 2.860477 -0.034305 16 1 0 0.809398 2.013039 1.470010 17 6 0 0.686428 -0.681701 1.482210 18 1 0 1.148708 0.015844 2.173066 19 1 0 0.844468 -1.704908 1.803831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374809 0.000000 3 C 2.435704 1.428637 0.000000 4 C 2.829345 2.460534 1.419273 0.000000 5 C 2.430936 2.810798 2.453762 1.434027 0.000000 6 C 1.424248 2.423579 2.813828 2.438810 1.373532 7 H 1.087492 2.149146 3.430528 3.916495 3.402303 8 H 2.145694 1.089637 2.173714 3.439454 3.900339 9 H 3.424746 3.899307 3.433315 2.175572 1.088595 10 H 2.168926 3.397971 3.903754 3.434135 2.146070 11 O 4.545993 3.524526 2.504682 2.934616 4.151439 12 S 4.847488 4.185983 3.101409 2.793518 3.760566 13 O 4.830414 4.522560 3.761179 3.263027 3.711376 14 C 3.750778 2.502683 1.443507 2.454866 3.757653 15 H 4.075503 2.717227 2.184993 3.429764 4.613710 16 H 4.606862 3.424610 2.196122 2.798249 4.209637 17 C 4.243403 3.756483 2.462131 1.430385 2.491430 18 H 4.924705 4.209382 2.798311 2.180283 3.415868 19 H 4.855439 4.609633 3.430975 2.164227 2.695397 6 7 8 9 10 6 C 0.000000 7 H 2.169973 0.000000 8 H 3.419212 2.492317 0.000000 9 H 2.146040 4.306641 4.988778 0.000000 10 H 1.090172 2.472157 4.304177 2.489067 0.000000 11 O 4.802140 5.444370 3.834081 4.821389 5.818185 12 S 4.663010 5.812230 4.792067 4.119255 5.549087 13 O 4.463025 5.690310 5.212114 3.913190 5.148253 14 C 4.243370 4.642668 2.723011 4.621882 5.331884 15 H 4.859224 4.787203 2.487257 5.555633 5.925534 16 H 4.920035 5.548723 3.687754 4.923607 6.001048 17 C 3.736137 5.328298 4.622819 2.710122 4.626483 18 H 4.597162 6.004391 4.925064 3.677299 5.539419 19 H 4.055549 5.918448 5.555462 2.459050 4.763972 11 12 13 14 15 11 O 0.000000 12 S 1.542762 0.000000 13 O 2.691154 1.436430 0.000000 14 C 1.717648 2.887304 3.954890 0.000000 15 H 2.186616 3.622372 4.617486 1.090394 0.000000 16 H 2.119734 3.101678 4.381485 1.093041 1.824502 17 C 2.764980 2.193003 2.950957 2.804006 3.881319 18 H 2.795458 2.570420 3.674988 2.667744 3.718521 19 H 3.679368 2.733948 3.149595 3.887075 4.961025 16 17 18 19 16 H 0.000000 17 C 2.697572 0.000000 18 H 2.144343 1.085151 0.000000 19 H 3.733068 1.084145 1.786025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059374 0.8282353 0.7043015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2310090998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000013 -0.000012 -0.000060 Rot= 1.000000 -0.000001 0.000016 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273638669429E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=5.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.32D-04 Max=5.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=8.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.22D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.44D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.51D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.11D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.19D-08 Max=4.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.39D-09 Max=7.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922447 -0.003004899 0.001933663 2 6 0.003280307 0.000878009 0.004268818 3 6 -0.000986696 -0.006382433 -0.006058054 4 6 -0.003050322 -0.000777528 -0.007381959 5 6 0.002303314 0.002592718 0.002844994 6 6 -0.002214539 0.002999967 -0.000900696 7 1 0.000111724 0.000166845 0.000006622 8 1 0.000152788 -0.000037277 0.000186278 9 1 0.000077182 0.000113992 -0.000009178 10 1 0.000143261 -0.000062664 0.000014600 11 8 -0.036369194 0.026627157 0.019540416 12 16 -0.015758914 -0.010035511 0.031615191 13 8 -0.004684080 0.001739354 0.001380724 14 6 0.035800829 -0.016601852 -0.021894615 15 1 0.001457040 -0.000932745 -0.001329289 16 1 -0.001726999 0.000968591 0.000546969 17 6 0.022494597 0.002222143 -0.024001815 18 1 -0.001026115 -0.000526588 0.000765836 19 1 0.000918264 0.000052721 -0.001528504 ------------------------------------------------------------------- Cartesian Forces: Max 0.036369194 RMS 0.011198347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008388 at pt 19 Maximum DWI gradient std dev = 0.003574454 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 1.95777 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798250 0.218822 -0.764601 2 6 0 -1.901635 1.220606 -0.461397 3 6 0 -0.777937 0.956743 0.372788 4 6 0 -0.569174 -0.350835 0.875117 5 6 0 -1.519797 -1.369903 0.557175 6 6 0 -2.601923 -1.089138 -0.246381 7 1 0 -3.655762 0.409897 -1.405710 8 1 0 -2.035282 2.223802 -0.864854 9 1 0 -1.358509 -2.375134 0.942450 10 1 0 -3.319378 -1.868603 -0.503338 11 8 0 1.602602 1.213984 -0.305927 12 16 0 1.990000 -0.293751 -0.228274 13 8 0 1.752479 -1.337770 -1.188458 14 6 0 0.312781 1.909870 0.498909 15 1 0 0.229158 2.854359 -0.043000 16 1 0 0.798438 2.019569 1.473971 17 6 0 0.699015 -0.680522 1.468577 18 1 0 1.142343 0.012502 2.177955 19 1 0 0.850861 -1.704638 1.793281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378195 0.000000 3 C 2.433073 1.424144 0.000000 4 C 2.825237 2.455840 1.416219 0.000000 5 C 2.430140 2.809630 2.449007 1.429430 0.000000 6 C 1.420513 2.423129 2.809969 2.436169 1.376782 7 H 1.087593 2.150799 3.426948 3.912533 3.403373 8 H 2.147584 1.089515 2.172123 3.435947 3.899052 9 H 3.422789 3.898091 3.429720 2.173791 1.088550 10 H 2.167297 3.399259 3.899885 3.430361 2.147529 11 O 4.535221 3.507691 2.488733 2.925772 4.143766 12 S 4.845381 4.182398 3.096205 2.787491 3.754159 13 O 4.828226 4.519564 3.755700 3.259211 3.708916 14 C 3.759603 2.510162 1.453968 2.455640 3.757479 15 H 4.078231 2.717442 2.188165 3.428344 4.611230 16 H 4.603266 3.416780 2.197080 2.801393 4.207522 17 C 4.245793 3.755325 2.462270 1.438468 2.495801 18 H 4.922344 4.206126 2.799588 2.181442 3.409539 19 H 4.853707 4.606176 3.428372 2.166174 2.694443 6 7 8 9 10 6 C 0.000000 7 H 2.168347 0.000000 8 H 3.417480 2.491733 0.000000 9 H 2.147832 4.306695 4.987443 0.000000 10 H 1.090107 2.473659 4.304344 2.488350 0.000000 11 O 4.794367 5.431986 3.816587 4.817509 5.810956 12 S 4.660336 5.810001 4.790220 4.112817 5.544846 13 O 4.462078 5.687759 5.209285 3.910900 5.145378 14 C 4.247942 4.650465 2.733460 4.620736 5.336098 15 H 4.858761 4.788004 2.490128 5.553323 5.925402 16 H 4.917939 5.542879 3.679916 4.924261 5.998670 17 C 3.742224 5.330536 4.621296 2.716970 4.631141 18 H 4.594621 6.001866 4.924007 3.671721 5.534875 19 H 4.057189 5.917301 5.552311 2.460649 4.763637 11 12 13 14 15 11 O 0.000000 12 S 1.558645 0.000000 13 O 2.704214 1.438175 0.000000 14 C 1.672022 2.863181 3.932824 0.000000 15 H 2.155530 3.611854 4.605054 1.092116 0.000000 16 H 2.112743 3.109486 4.389812 1.094825 1.822677 17 C 2.748543 2.166919 2.932848 2.792770 3.873114 18 H 2.797333 2.569485 3.678076 2.665966 3.720578 19 H 3.672894 2.715681 3.136603 3.876803 4.954079 16 17 18 19 16 H 0.000000 17 C 2.701926 0.000000 18 H 2.154573 1.086296 0.000000 19 H 3.738239 1.085037 1.783678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7125171 0.8309236 0.7054825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5118797490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000015 -0.000015 -0.000092 Rot= 1.000000 -0.000002 0.000012 -0.000002 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) = -0.337082671899E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.63D-03 Max=4.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.06D-04 Max=4.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.68D-05 Max=8.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.00D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.93D-07 Max=6.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.99D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.79D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.65D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972410 -0.002879418 0.002164803 2 6 0.003207580 0.001041006 0.004413932 3 6 -0.000144123 -0.005898256 -0.006885850 4 6 -0.002301192 -0.001603171 -0.007647268 5 6 0.002193405 0.002472255 0.002986306 6 6 -0.002372251 0.002983366 -0.000717033 7 1 0.000120704 0.000184853 0.000012840 8 1 0.000146006 -0.000023173 0.000199007 9 1 0.000049178 0.000098724 -0.000002863 10 1 0.000143999 -0.000069037 0.000017590 11 8 -0.037147955 0.027886271 0.019750217 12 16 -0.016668882 -0.010751708 0.034350940 13 8 -0.005280367 0.002267559 0.001690433 14 6 0.036160151 -0.017388773 -0.022669886 15 1 0.001401724 -0.000919637 -0.001313589 16 1 -0.001748264 0.000972266 0.000339147 17 6 0.023126413 0.002189146 -0.025571367 18 1 -0.000960217 -0.000591150 0.000592063 19 1 0.001046501 0.000028878 -0.001709421 ------------------------------------------------------------------- Cartesian Forces: Max 0.037147955 RMS 0.011635583 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 = 0.000008786 at pt 19 Maximum DWI gradient std dev = 0.003214014 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 2.23899 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798784 0.217321 -0.763364 2 6 0 -1.899927 1.221209 -0.458993 3 6 0 -0.777793 0.953628 0.368862 4 6 0 -0.570203 -0.351871 0.870876 5 6 0 -1.518644 -1.368616 0.558814 6 6 0 -2.603234 -1.087538 -0.246699 7 1 0 -3.654984 0.411138 -1.405582 8 1 0 -2.034409 2.223730 -0.863535 9 1 0 -1.358309 -2.374573 0.942480 10 1 0 -3.318495 -1.869060 -0.503196 11 8 0 1.587605 1.225373 -0.298012 12 16 0 1.986533 -0.295983 -0.221037 13 8 0 1.750212 -1.336715 -1.187698 14 6 0 0.332111 1.900436 0.486536 15 1 0 0.237864 2.848519 -0.051349 16 1 0 0.787677 2.025874 1.476330 17 6 0 0.711620 -0.679407 1.454363 18 1 0 1.136693 0.008794 2.181420 19 1 0 0.858016 -1.704563 1.781695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381440 0.000000 3 C 2.430738 1.419904 0.000000 4 C 2.821577 2.451795 1.414016 0.000000 5 C 2.429426 2.808647 2.444946 1.425024 0.000000 6 C 1.416983 2.422813 2.806690 2.433803 1.379924 7 H 1.087698 2.152318 3.423620 3.909005 3.404456 8 H 2.149414 1.089399 2.170494 3.433046 3.897954 9 H 3.420934 3.897066 3.426800 2.171994 1.088511 10 H 2.165819 3.400596 3.896565 3.426812 2.148900 11 O 4.524725 3.491248 2.472585 2.917214 4.136631 12 S 4.843228 4.178883 3.090471 2.780701 3.747663 13 O 4.825811 4.516359 3.749581 3.254531 3.706311 14 C 3.767974 2.517412 1.463619 2.456578 3.757289 15 H 4.080613 2.717436 2.190604 3.427239 4.608888 16 H 4.598891 3.408251 2.197019 2.804297 4.205177 17 C 4.247985 3.754124 2.462411 1.445962 2.500220 18 H 4.919677 4.202712 2.800596 2.181995 3.403077 19 H 4.852129 4.602941 3.426069 2.167758 2.693847 6 7 8 9 10 6 C 0.000000 7 H 2.166845 0.000000 8 H 3.415926 2.491098 0.000000 9 H 2.149522 4.306773 4.986301 0.000000 10 H 1.090030 2.475243 4.304609 2.487539 0.000000 11 O 4.786995 5.419819 3.799410 4.814233 5.804088 12 S 4.657594 5.807744 4.788500 4.106370 5.540533 13 O 4.460948 5.684946 5.206266 3.908671 5.142346 14 C 4.252279 4.657794 2.743652 4.619644 5.339999 15 H 4.858245 4.788428 2.492636 5.551230 5.925150 16 H 4.915327 5.536247 3.671279 4.924854 5.995805 17 C 3.748125 5.332523 4.619690 2.724008 4.635638 18 H 4.591815 5.999053 4.922762 3.666122 5.530118 19 H 4.058984 5.916257 5.549311 2.462781 4.763510 11 12 13 14 15 11 O 0.000000 12 S 1.574672 0.000000 13 O 2.717035 1.439932 0.000000 14 C 1.627112 2.839372 3.910655 0.000000 15 H 2.125381 3.602017 4.592893 1.094104 0.000000 16 H 2.104513 3.115980 4.396649 1.096798 1.820122 17 C 2.732463 2.139950 2.913969 2.781422 3.864954 18 H 2.798387 2.566499 3.679369 2.664262 3.722524 19 H 3.666335 2.696032 3.122279 3.866528 4.947241 16 17 18 19 16 H 0.000000 17 C 2.706438 0.000000 18 H 2.165080 1.087621 0.000000 19 H 3.743575 1.086059 1.781301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7192552 0.8336757 0.7066399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8053805981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000022 -0.000019 -0.000130 Rot= 1.000000 -0.000004 0.000006 -0.000003 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) = -0.400773577528E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=9.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.12D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.86D-07 Max=2.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.30D-08 Max=4.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.78D-09 Max=7.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972778 -0.002512544 0.002345075 2 6 0.002952095 0.001145206 0.004314141 3 6 0.000871212 -0.005224983 -0.007471338 4 6 -0.001203276 -0.002321401 -0.007743161 5 6 0.001950047 0.002181053 0.002962067 6 6 -0.002395752 0.002796653 -0.000396854 7 1 0.000119422 0.000196819 0.000028810 8 1 0.000126975 -0.000003446 0.000212060 9 1 0.000013192 0.000078833 0.000013374 10 1 0.000130739 -0.000067156 0.000029105 11 8 -0.035362235 0.027230395 0.018484639 12 16 -0.017082800 -0.010961760 0.036124487 13 8 -0.005775427 0.002932608 0.002044877 14 6 0.033899283 -0.016878836 -0.021990872 15 1 0.001249776 -0.000846040 -0.001242733 16 1 -0.001660647 0.000909506 0.000104182 17 6 0.022799775 0.001987854 -0.026314218 18 1 -0.000814604 -0.000637340 0.000349652 19 1 0.001155002 -0.000005420 -0.001853294 ------------------------------------------------------------------- Cartesian Forces: Max 0.036124487 RMS 0.011445739 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= -0.0014421869 Current lowest Hessian eigenvalue = 0.0002802943 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008739 at pt 29 Maximum DWI gradient std dev = 0.003066000 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28120 NET REACTION COORDINATE UP TO THIS POINT = 2.52019 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799335 0.216009 -0.761971 2 6 0 -1.898320 1.221883 -0.456584 3 6 0 -0.777042 0.950765 0.364463 4 6 0 -0.570582 -0.353337 0.866385 5 6 0 -1.517598 -1.367467 0.560480 6 6 0 -2.604593 -1.085999 -0.246816 7 1 0 -3.654218 0.412506 -1.405303 8 1 0 -2.033654 2.223801 -0.862046 9 1 0 -1.358357 -2.374124 0.942659 10 1 0 -3.317702 -1.869493 -0.502932 11 8 0 1.573118 1.236689 -0.290533 12 16 0 1.982850 -0.298333 -0.213134 13 8 0 1.747628 -1.335293 -1.186739 14 6 0 0.350461 1.891182 0.474309 15 1 0 0.245687 2.843049 -0.059473 16 1 0 0.777185 2.031913 1.477148 17 6 0 0.724469 -0.678394 1.439190 18 1 0 1.131936 0.004616 2.183271 19 1 0 0.866185 -1.704753 1.768661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384511 0.000000 3 C 2.428660 1.415941 0.000000 4 C 2.818340 2.448357 1.412527 0.000000 5 C 2.428812 2.807865 2.441525 1.420872 0.000000 6 C 1.413696 2.422632 2.803928 2.431709 1.382935 7 H 1.087801 2.153680 3.420518 3.905879 3.405548 8 H 2.151165 1.089291 2.168875 3.430699 3.897064 9 H 3.419207 3.896243 3.424489 2.170251 1.088474 10 H 2.164515 3.401970 3.893736 3.423510 2.150174 11 O 4.514686 3.475439 2.456425 2.908968 4.130180 12 S 4.840978 4.175381 3.083969 2.772797 3.740945 13 O 4.823053 4.512784 3.742492 3.248639 3.703446 14 C 3.775686 2.524190 1.472315 2.457623 3.757109 15 H 4.082524 2.717102 2.192359 3.426426 4.606731 16 H 4.593763 3.399088 2.196035 2.806943 4.202630 17 C 4.249972 3.752870 2.462464 1.452902 2.504759 18 H 4.916709 4.199169 2.801331 2.181946 3.396482 19 H 4.850718 4.599934 3.423994 2.169038 2.693674 6 7 8 9 10 6 C 0.000000 7 H 2.165484 0.000000 8 H 3.414566 2.490411 0.000000 9 H 2.151098 4.306880 4.985369 0.000000 10 H 1.089946 2.476901 4.304974 2.486648 0.000000 11 O 4.780174 5.408053 3.782833 4.811682 5.797724 12 S 4.654696 5.805437 4.786915 4.099809 5.536098 13 O 4.459533 5.681771 5.202949 3.906488 5.139117 14 C 4.256286 4.664427 2.753267 4.618685 5.343509 15 H 4.857635 4.788325 2.494591 5.549426 5.924732 16 H 4.912215 5.528865 3.661894 4.925382 5.992478 17 C 3.753853 5.334239 4.617972 2.731338 4.640010 18 H 4.588727 5.995958 4.921351 3.660476 5.525147 19 H 4.060948 5.915309 5.546460 2.465547 4.763631 11 12 13 14 15 11 O 0.000000 12 S 1.590649 0.000000 13 O 2.729237 1.441708 0.000000 14 C 1.583741 2.816247 3.888612 0.000000 15 H 2.096630 3.592997 4.580950 1.096336 0.000000 16 H 2.095372 3.121014 4.401833 1.098902 1.817041 17 C 2.716559 2.111433 2.893765 2.770127 3.856915 18 H 2.798634 2.560974 3.678505 2.662778 3.724519 19 H 3.659524 2.674411 3.106095 3.856432 4.940607 16 17 18 19 16 H 0.000000 17 C 2.711086 0.000000 18 H 2.175865 1.089123 0.000000 19 H 3.749076 1.087219 1.778895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7262892 0.8365318 0.7077792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1143076351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000030 -0.000024 -0.000171 Rot= 1.000000 -0.000007 -0.000001 -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) = -0.461212797125E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=4.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.69D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=4.06D-08 Max=3.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.59D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937900 -0.001970140 0.002477496 2 6 0.002558008 0.001177698 0.004000286 3 6 0.001866239 -0.004537935 -0.007787838 4 6 0.000081128 -0.002852750 -0.007763579 5 6 0.001627493 0.001764959 0.002789004 6 6 -0.002301062 0.002490971 0.000031700 7 1 0.000106202 0.000201909 0.000055480 8 1 0.000096956 0.000019859 0.000227511 9 1 -0.000026182 0.000057675 0.000039632 10 1 0.000103225 -0.000055588 0.000050943 11 8 -0.031046782 0.024730607 0.015756509 12 16 -0.016908040 -0.010754298 0.036894739 13 8 -0.006180540 0.003690318 0.002415862 14 6 0.029172032 -0.014945928 -0.019863605 15 1 0.001009590 -0.000713140 -0.001125208 16 1 -0.001488915 0.000800808 -0.000106466 17 6 0.021657658 0.001612856 -0.026228252 18 1 -0.000614692 -0.000667460 0.000079804 19 1 0.001225583 -0.000050420 -0.001944019 ------------------------------------------------------------------- Cartesian Forces: Max 0.036894739 RMS 0.010676789 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 = 0.000008417 at pt 29 Maximum DWI gradient std dev = 0.003175959 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28115 NET REACTION COORDINATE UP TO THIS POINT = 2.80134 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799921 0.214934 -0.760347 2 6 0 -1.896823 1.222629 -0.454162 3 6 0 -0.775607 0.948003 0.359443 4 6 0 -0.570150 -0.355256 0.861371 5 6 0 -1.516651 -1.366482 0.562183 6 6 0 -2.606016 -1.084506 -0.246641 7 1 0 -3.653521 0.414043 -1.404746 8 1 0 -2.033078 2.224064 -0.860249 9 1 0 -1.358709 -2.373781 0.943097 10 1 0 -3.317082 -1.869845 -0.502420 11 8 0 1.559585 1.247716 -0.283818 12 16 0 1.978866 -0.300863 -0.204254 13 8 0 1.744567 -1.333329 -1.185492 14 6 0 0.367212 1.882536 0.462458 15 1 0 0.252292 2.838145 -0.067464 16 1 0 0.766966 2.037713 1.476549 17 6 0 0.737836 -0.677561 1.422583 18 1 0 1.128272 -0.000233 2.183283 19 1 0 0.875638 -1.705342 1.753660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387366 0.000000 3 C 2.426760 1.412266 0.000000 4 C 2.815487 2.445488 1.411605 0.000000 5 C 2.428321 2.807309 2.438666 1.417024 0.000000 6 C 1.410687 2.422580 2.801576 2.429866 1.385794 7 H 1.087900 2.154858 3.417582 3.903112 3.406654 8 H 2.152819 1.089194 2.167305 3.428852 3.896413 9 H 3.417640 3.895647 3.422705 2.168628 1.088436 10 H 2.163397 3.403360 3.891294 3.420459 2.151350 11 O 4.505442 3.460694 2.440642 2.901163 4.124679 12 S 4.838604 4.171863 3.076450 2.763331 3.733846 13 O 4.819776 4.508602 3.733977 3.241017 3.700137 14 C 3.782444 2.530123 1.479865 2.458758 3.756994 15 H 4.083788 2.716270 2.193504 3.425924 4.604834 16 H 4.587909 3.389362 2.194294 2.809381 4.199942 17 C 4.251760 3.751576 2.462365 1.459338 2.509504 18 H 4.913446 4.195558 2.801839 2.181313 3.389722 19 H 4.849477 4.597176 3.422089 2.170072 2.693973 6 7 8 9 10 6 C 0.000000 7 H 2.164283 0.000000 8 H 3.413416 2.489677 0.000000 9 H 2.152553 4.307028 4.984677 0.000000 10 H 1.089860 2.478614 4.305438 2.485699 0.000000 11 O 4.774188 5.397033 3.767327 4.810093 5.792137 12 S 4.651563 5.803107 4.785528 4.093019 5.531516 13 O 4.457682 5.678093 5.199176 3.904325 5.135633 14 C 4.259841 4.670034 2.761809 4.618014 5.346529 15 H 4.856873 4.787480 2.495700 5.548038 5.924085 16 H 4.908629 5.520767 3.651794 4.925885 5.988721 17 C 3.759423 5.335673 4.616137 2.739082 4.644302 18 H 4.585312 5.992589 4.919829 3.654704 5.519929 19 H 4.063072 5.914440 5.543769 2.469034 4.764017 11 12 13 14 15 11 O 0.000000 12 S 1.606307 0.000000 13 O 2.740261 1.443507 0.000000 14 C 1.543269 2.794488 3.867123 0.000000 15 H 2.070094 3.585127 4.569253 1.098732 0.000000 16 H 2.085961 3.124537 4.405235 1.101028 1.813714 17 C 2.700698 2.080542 2.871515 2.759221 3.849180 18 H 2.798214 2.552298 3.674999 2.661817 3.726875 19 H 3.652348 2.650113 3.087401 3.846890 4.934402 16 17 18 19 16 H 0.000000 17 C 2.715967 0.000000 18 H 2.187062 1.090815 0.000000 19 H 3.754871 1.088546 1.776456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7337639 0.8395315 0.7088944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4394478750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000037 -0.000027 -0.000215 Rot= 1.000000 -0.000013 -0.000011 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.515375473609E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=5.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.53D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.93D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.23D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888439 -0.001327796 0.002561380 2 6 0.002056324 0.001129018 0.003501051 3 6 0.002661161 -0.003936284 -0.007811694 4 6 0.001398148 -0.003168671 -0.007770316 5 6 0.001282470 0.001270398 0.002480970 6 6 -0.002109465 0.002116487 0.000538575 7 1 0.000079041 0.000198823 0.000093252 8 1 0.000056967 0.000044693 0.000246131 9 1 -0.000063954 0.000038136 0.000074738 10 1 0.000061351 -0.000033541 0.000085604 11 8 -0.024523009 0.020657502 0.011762531 12 16 -0.015995146 -0.010211894 0.036566423 13 8 -0.006507715 0.004478994 0.002760170 14 6 0.022416270 -0.011660813 -0.016467655 15 1 0.000700569 -0.000530450 -0.000969774 16 1 -0.001261676 0.000669813 -0.000254102 17 6 0.019788732 0.001058329 -0.025256031 18 1 -0.000389663 -0.000685582 -0.000177102 19 1 0.001238032 -0.000107162 -0.001964153 ------------------------------------------------------------------- Cartesian Forces: Max 0.036566423 RMS 0.009445552 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 = 0.000007645 at pt 29 Maximum DWI gradient std dev = 0.003603701 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28102 NET REACTION COORDINATE UP TO THIS POINT = 3.08236 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800580 0.214165 -0.758384 2 6 0 -1.895474 1.223440 -0.451746 3 6 0 -0.773421 0.945171 0.353612 4 6 0 -0.568666 -0.357690 0.855442 5 6 0 -1.515787 -1.365710 0.563909 6 6 0 -2.607523 -1.083039 -0.246028 7 1 0 -3.653019 0.415788 -1.403695 8 1 0 -2.032800 2.224595 -0.857945 9 1 0 -1.359436 -2.373535 0.943963 10 1 0 -3.316793 -1.870011 -0.501427 11 8 0 1.547765 1.258099 -0.278409 12 16 0 1.974544 -0.303655 -0.194024 13 8 0 1.740781 -1.330568 -1.183846 14 6 0 0.381371 1.875210 0.451389 15 1 0 0.257117 2.834142 -0.075358 16 1 0 0.757024 2.043357 1.474711 17 6 0 0.751952 -0.677069 1.404062 18 1 0 1.125960 -0.006088 2.181195 19 1 0 0.886576 -1.706582 1.736121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389920 0.000000 3 C 2.424928 1.408914 0.000000 4 C 2.812986 2.443181 1.411100 0.000000 5 C 2.427995 2.807030 2.436289 1.413554 0.000000 6 C 1.408019 2.422639 2.799488 2.428231 1.388449 7 H 1.087994 2.155800 3.414741 3.900667 3.407780 8 H 2.154350 1.089113 2.165833 3.427474 3.896057 9 H 3.416296 3.895327 3.421365 2.167207 1.088392 10 H 2.162474 3.404711 3.889098 3.417662 2.152414 11 O 4.497585 3.447774 2.425960 2.894075 4.120585 12 S 4.836160 4.168391 3.067700 2.751766 3.726236 13 O 4.815722 4.503475 3.723437 3.230903 3.696095 14 C 3.787800 2.534656 1.485960 2.460014 3.757051 15 H 4.084154 2.714715 2.194136 3.425798 4.603326 16 H 4.581396 3.379237 2.192061 2.811755 4.197256 17 C 4.253345 3.750309 2.462086 1.465270 2.514502 18 H 4.909923 4.192038 2.802249 2.180138 3.382751 19 H 4.848396 4.594736 3.420339 2.170907 2.694740 6 7 8 9 10 6 C 0.000000 7 H 2.163269 0.000000 8 H 3.412505 2.488922 0.000000 9 H 2.153876 4.307243 4.984285 0.000000 10 H 1.089779 2.480325 4.305989 2.484741 0.000000 11 O 4.769528 5.387384 3.753721 4.809863 5.787809 12 S 4.648170 5.800894 4.784522 4.085932 5.526863 13 O 4.455168 5.673726 5.194739 3.902140 5.131838 14 C 4.262759 4.674136 2.768510 4.617886 5.348921 15 H 4.855883 4.785612 2.495539 5.547266 5.923126 16 H 4.904637 5.512048 3.641050 4.926462 5.984609 17 C 3.764795 5.336815 4.614235 2.747298 4.648514 18 H 4.581499 5.988994 4.918342 3.648662 5.514410 19 H 4.065274 5.913613 5.541308 2.473239 4.764625 11 12 13 14 15 11 O 0.000000 12 S 1.621215 0.000000 13 O 2.749231 1.445318 0.000000 14 C 1.507947 2.775286 3.846947 0.000000 15 H 2.047172 3.579023 4.557940 1.101114 0.000000 16 H 2.077338 3.126579 4.406708 1.102985 1.810513 17 C 2.684940 2.046472 2.846421 2.749371 3.842153 18 H 2.797453 2.539745 3.668208 2.661940 3.730124 19 H 3.644837 2.622468 3.065495 3.838620 4.929082 16 17 18 19 16 H 0.000000 17 C 2.721347 0.000000 18 H 2.198968 1.092718 0.000000 19 H 3.761271 1.090085 1.773999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7417943 0.8426958 0.7099573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7769051270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000037 -0.000030 -0.000258 Rot= 1.000000 -0.000022 -0.000024 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561239095653E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.25D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=6.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.66D-06 Max=8.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.36D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.40D-07 Max=1.94D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.72D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855133 -0.000677167 0.002589991 2 6 0.001472563 0.000996011 0.002849383 3 6 0.003111034 -0.003440851 -0.007520323 4 6 0.002583684 -0.003272568 -0.007782587 5 6 0.000974900 0.000745696 0.002047020 6 6 -0.001851162 0.001722249 0.001085798 7 1 0.000035613 0.000185620 0.000141516 8 1 0.000008258 0.000068179 0.000266318 9 1 -0.000094255 0.000022480 0.000114770 10 1 0.000005471 -0.000001623 0.000136225 11 8 -0.016675723 0.015626231 0.007064749 12 16 -0.014147710 -0.009372765 0.034961299 13 8 -0.006760065 0.005211990 0.003011128 14 6 0.014620381 -0.007478090 -0.012322110 15 1 0.000363032 -0.000323266 -0.000790253 16 1 -0.001008466 0.000541065 -0.000320979 17 6 0.017223464 0.000319742 -0.023261302 18 1 -0.000175489 -0.000695925 -0.000377225 19 1 0.001169603 -0.000177009 -0.001893417 ------------------------------------------------------------------- Cartesian Forces: Max 0.034961299 RMS 0.007969580 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 = 0.000006255 at pt 33 Maximum DWI gradient std dev = 0.004173200 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28073 NET REACTION COORDINATE UP TO THIS POINT = 3.36309 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801387 0.213788 -0.755963 2 6 0 -1.894386 1.224281 -0.449428 3 6 0 -0.770481 0.942120 0.346833 4 6 0 -0.565851 -0.360706 0.848125 5 6 0 -1.514971 -1.365245 0.565576 6 6 0 -2.609130 -1.081590 -0.244760 7 1 0 -3.652981 0.417731 -1.401808 8 1 0 -2.033036 2.225483 -0.854891 9 1 0 -1.360596 -2.373381 0.945469 10 1 0 -3.317129 -1.869815 -0.499528 11 8 0 1.538725 1.267322 -0.275006 12 16 0 1.970045 -0.306754 -0.182203 13 8 0 1.735955 -1.326696 -1.181697 14 6 0 0.391661 1.870161 0.441640 15 1 0 0.259434 2.831493 -0.083086 16 1 0 0.747480 2.048968 1.471865 17 6 0 0.766675 -0.677235 1.383585 18 1 0 1.125210 -0.013408 2.176929 19 1 0 0.898767 -1.708907 1.715819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392016 0.000000 3 C 2.423057 1.405990 0.000000 4 C 2.810829 2.441482 1.410859 0.000000 5 C 2.427895 2.807104 2.434348 1.410589 0.000000 6 C 1.405807 2.422764 2.797502 2.426738 1.390787 7 H 1.088081 2.156433 3.411969 3.898529 3.408913 8 H 2.155706 1.089050 2.164534 3.426554 3.896081 9 H 3.415287 3.895361 3.420402 2.166092 1.088342 10 H 2.161747 3.405897 3.886994 3.415130 2.153326 11 O 4.491974 3.437809 2.413478 2.888103 4.118500 12 S 4.833914 4.165250 3.057785 2.737746 3.718186 13 O 4.810594 4.497008 3.710277 3.217394 3.690930 14 C 3.791223 2.537158 1.490242 2.461468 3.757453 15 H 4.083353 2.712246 2.194376 3.426133 4.602378 16 H 4.574446 3.369115 2.189752 2.814324 4.194865 17 C 4.254721 3.749259 2.461710 1.470556 2.519604 18 H 4.906285 4.188984 2.802843 2.178537 3.375570 19 H 4.847432 4.592776 3.418839 2.171554 2.695792 6 7 8 9 10 6 C 0.000000 7 H 2.162486 0.000000 8 H 3.411873 2.488234 0.000000 9 H 2.155042 4.307556 4.984278 0.000000 10 H 1.089710 2.481888 4.306582 2.483871 0.000000 11 O 4.766865 5.380084 3.743237 4.811480 5.785444 12 S 4.644688 5.799201 4.784287 4.078696 5.522506 13 O 4.451707 5.668519 5.189420 3.899874 5.127767 14 C 4.264823 4.676214 2.772436 4.618646 5.350545 15 H 4.854587 4.782496 2.493662 5.547354 5.921784 16 H 4.900411 5.502998 3.629907 4.927296 5.980326 17 C 3.769757 5.337670 4.612476 2.755747 4.652507 18 H 4.577213 5.985344 4.917224 3.642142 5.508543 19 H 4.067277 5.912749 5.539264 2.477840 4.765232 11 12 13 14 15 11 O 0.000000 12 S 1.634737 0.000000 13 O 2.754980 1.447089 0.000000 14 C 1.480795 2.760333 3.829130 0.000000 15 H 2.029791 3.575558 4.547262 1.103169 0.000000 16 H 2.070893 3.127304 4.406084 1.104510 1.807874 17 C 2.669885 2.009241 2.818151 2.741737 3.836612 18 H 2.797007 2.522955 3.657609 2.664048 3.735063 19 H 3.637426 2.591554 3.040159 3.832807 4.925448 16 17 18 19 16 H 0.000000 17 C 2.727699 0.000000 18 H 2.212056 1.094809 0.000000 19 H 3.768822 1.091868 1.771613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7503354 0.8459704 0.7109004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1131033328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.000022 -0.000033 -0.000289 Rot= 1.000000 -0.000034 -0.000041 -0.000010 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) = -0.598404118979E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.47D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.05D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.33D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.49D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.54D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879647 -0.000134407 0.002555734 2 6 0.000855497 0.000792657 0.002111828 3 6 0.003151759 -0.003004319 -0.006927571 4 6 0.003434019 -0.003185218 -0.007757287 5 6 0.000764481 0.000249763 0.001502148 6 6 -0.001579317 0.001357434 0.001611297 7 1 -0.000024465 0.000161004 0.000196976 8 1 -0.000045576 0.000085580 0.000281776 9 1 -0.000109992 0.000011754 0.000150110 10 1 -0.000061472 0.000036072 0.000204064 11 8 -0.009182964 0.010711127 0.002731821 12 16 -0.011222124 -0.008213271 0.031890987 13 8 -0.006918974 0.005774740 0.003075509 14 6 0.007519035 -0.003401362 -0.008407235 15 1 0.000066477 -0.000137346 -0.000614495 16 1 -0.000761155 0.000436367 -0.000320427 17 6 0.014011300 -0.000581492 -0.020098928 18 1 -0.000019212 -0.000700737 -0.000471088 19 1 0.001002330 -0.000258348 -0.001715220 ------------------------------------------------------------------- Cartesian Forces: Max 0.031890987 RMS 0.006522987 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 = 0.000004365 at pt 33 Maximum DWI gradient std dev = 0.004195492 at pt 35 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28036 NET REACTION COORDINATE UP TO THIS POINT = 3.64345 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802487 0.213835 -0.752994 2 6 0 -1.893726 1.225076 -0.447381 3 6 0 -0.766934 0.938815 0.339140 4 6 0 -0.561596 -0.364300 0.839046 5 6 0 -1.514127 -1.365204 0.566974 6 6 0 -2.610864 -1.080165 -0.242601 7 1 0 -3.653858 0.419760 -1.398638 8 1 0 -2.034078 2.226767 -0.850935 9 1 0 -1.362137 -2.373313 0.947729 10 1 0 -3.318522 -1.869045 -0.496093 11 8 0 1.533201 1.275011 -0.273997 12 16 0 1.965903 -0.310057 -0.169015 13 8 0 1.729803 -1.321444 -1.179056 14 6 0 0.397464 1.867997 0.433417 15 1 0 0.258895 2.830445 -0.090643 16 1 0 0.738590 2.054714 1.468192 17 6 0 0.781123 -0.678557 1.362230 18 1 0 1.125729 -0.022675 2.171179 19 1 0 0.911051 -1.712907 1.693516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393504 0.000000 3 C 2.421121 1.403646 0.000000 4 C 2.808989 2.440406 1.410737 0.000000 5 C 2.428076 2.807590 2.432839 1.408242 0.000000 6 C 1.404157 2.422882 2.795493 2.425267 1.392656 7 H 1.088161 2.156731 3.409343 3.896673 3.410012 8 H 2.156835 1.089008 2.163505 3.426057 3.896546 9 H 3.414733 3.895809 3.419772 2.165366 1.088283 10 H 2.161176 3.406758 3.884880 3.412842 2.154022 11 O 4.489290 3.431674 2.404077 2.883467 4.118759 12 S 4.832498 4.163035 3.047343 2.721651 3.710205 13 O 4.804193 4.488884 3.694237 3.199902 3.684240 14 C 3.792559 2.537460 1.492678 2.463226 3.758404 15 H 4.081349 2.708920 2.194380 3.426941 4.602123 16 H 4.567464 3.359585 2.187828 2.817435 4.193181 17 C 4.255913 3.748777 2.461521 1.474915 2.524300 18 H 4.902815 4.186986 2.804104 2.176776 3.368188 19 H 4.846453 4.591510 3.417835 2.171992 2.696569 6 7 8 9 10 6 C 0.000000 7 H 2.161952 0.000000 8 H 3.411533 2.487758 0.000000 9 H 2.156023 4.307979 4.984720 0.000000 10 H 1.089665 2.483076 4.307132 2.483214 0.000000 11 O 4.766667 5.376045 3.736868 4.815170 5.785641 12 S 4.641689 5.798821 4.785430 4.071854 5.519291 13 O 4.447084 5.662493 5.183076 3.897401 5.123661 14 C 4.265993 4.676219 2.773206 4.620543 5.351450 15 H 4.852987 4.778272 2.490019 5.548429 5.920094 16 H 4.896236 5.494123 3.618790 4.928627 5.976158 17 C 3.773904 5.338329 4.611330 2.763616 4.655934 18 H 4.572389 5.981956 4.917067 3.634805 5.502253 19 H 4.068513 5.911690 5.537965 2.481878 4.765297 11 12 13 14 15 11 O 0.000000 12 S 1.646418 0.000000 13 O 2.756695 1.448734 0.000000 14 C 1.463546 2.750790 3.814149 0.000000 15 H 2.019121 3.575300 4.537224 1.104603 0.000000 16 H 2.067502 3.127121 4.403280 1.105436 1.806055 17 C 2.656932 1.970839 2.787729 2.737667 3.833622 18 H 2.798019 2.502996 3.643595 2.669237 3.742664 19 H 3.631230 2.559243 3.012519 3.830730 4.924488 16 17 18 19 16 H 0.000000 17 C 2.735654 0.000000 18 H 2.227019 1.096965 0.000000 19 H 3.778291 1.093852 1.769500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7590733 0.8491781 0.7116279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4258703217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000022 -0.000042 -0.000288 Rot= 1.000000 -0.000047 -0.000059 -0.000010 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) = -0.627943361522E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.28D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.68D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.27D-07 Max=1.75D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.28D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.24D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994473 0.000198038 0.002468529 2 6 0.000298868 0.000557190 0.001404709 3 6 0.002866532 -0.002558093 -0.006144731 4 6 0.003754159 -0.002938187 -0.007570951 5 6 0.000675099 -0.000154858 0.000883450 6 6 -0.001373837 0.001055124 0.002027644 7 1 -0.000094972 0.000128034 0.000252746 8 1 -0.000095866 0.000090482 0.000281857 9 1 -0.000105369 0.000004945 0.000164386 10 1 -0.000131325 0.000070692 0.000282551 11 8 -0.003781734 0.006975694 -0.000138548 12 16 -0.007367028 -0.006691513 0.027417488 13 8 -0.006934479 0.006073488 0.002873500 14 6 0.002804998 -0.000570860 -0.005704717 15 1 -0.000117574 -0.000018158 -0.000482768 16 1 -0.000551925 0.000363852 -0.000295103 17 6 0.010369079 -0.001546991 -0.015854576 18 1 0.000034381 -0.000699339 -0.000427158 19 1 0.000745466 -0.000339541 -0.001438307 ------------------------------------------------------------------- Cartesian Forces: Max 0.027417488 RMS 0.005238083 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 = 0.000002832 at pt 33 Maximum DWI gradient std dev = 0.003421000 at pt 35 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28031 NET REACTION COORDINATE UP TO THIS POINT = 3.92376 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804130 0.214223 -0.749366 2 6 0 -1.893619 1.225737 -0.445751 3 6 0 -0.762966 0.935309 0.330561 4 6 0 -0.556128 -0.368405 0.828024 5 6 0 -1.513135 -1.365677 0.567797 6 6 0 -2.612864 -1.078765 -0.239364 7 1 0 -3.656233 0.421743 -1.393652 8 1 0 -2.036187 2.228359 -0.846124 9 1 0 -1.363827 -2.373360 0.950545 10 1 0 -3.321492 -1.867551 -0.490346 11 8 0 1.530873 1.281371 -0.274988 12 16 0 1.962948 -0.313301 -0.155049 13 8 0 1.722074 -1.314585 -1.176087 14 6 0 0.399775 1.868275 0.426004 15 1 0 0.256107 2.830633 -0.098568 16 1 0 0.730411 2.060858 1.463566 17 6 0 0.793961 -0.681612 1.341969 18 1 0 1.126265 -0.034436 2.165685 19 1 0 0.921582 -1.719232 1.670703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394408 0.000000 3 C 2.419207 1.401923 0.000000 4 C 2.807334 2.439811 1.410646 0.000000 5 C 2.428511 2.808465 2.431784 1.406461 0.000000 6 C 1.403033 2.422940 2.793463 2.423653 1.393998 7 H 1.088232 2.156787 3.407001 3.894975 3.411014 8 H 2.157740 1.088979 2.162790 3.425862 3.897416 9 H 3.414638 3.896643 3.419460 2.165002 1.088216 10 H 2.160680 3.407234 3.882779 3.410686 2.154460 11 O 4.489553 3.429198 2.397528 2.879925 4.121060 12 S 4.832859 4.162482 3.037343 2.704665 3.703128 13 O 4.796443 4.478824 3.675247 3.178352 3.675639 14 C 3.792413 2.536231 1.493821 2.465383 3.760024 15 H 4.078504 2.705097 2.194291 3.428140 4.602530 16 H 4.560714 3.350888 2.186489 2.821421 4.192499 17 C 4.257049 3.749269 2.461992 1.478168 2.527841 18 H 4.899731 4.186566 2.806649 2.175160 3.360341 19 H 4.845194 4.591032 3.417641 2.172203 2.696155 6 7 8 9 10 6 C 0.000000 7 H 2.161602 0.000000 8 H 3.411420 2.487608 0.000000 9 H 2.156839 4.308479 4.985570 0.000000 10 H 1.089646 2.483723 4.307559 2.482834 0.000000 11 O 4.768864 5.375540 3.734555 4.820610 5.788569 12 S 4.640162 5.800829 4.788601 4.066155 5.518462 13 O 4.441256 5.655825 5.175505 3.894401 5.119919 14 C 4.266586 4.674912 2.771621 4.623517 5.352002 15 H 4.851207 4.773510 2.485194 5.550349 5.918247 16 H 4.892310 5.485712 3.607879 4.930651 5.972277 17 C 3.776878 5.339030 4.611445 2.769706 4.658410 18 H 4.566835 5.979069 4.918572 3.625975 5.495213 19 H 4.068275 5.910197 5.537715 2.483869 4.764012 11 12 13 14 15 11 O 0.000000 12 S 1.656518 0.000000 13 O 2.754547 1.450210 0.000000 14 C 1.454382 2.745980 3.800759 0.000000 15 H 2.014042 3.577823 4.526913 1.105418 0.000000 16 H 2.066617 3.126610 4.398270 1.105867 1.804932 17 C 2.647809 1.934747 2.757291 2.737938 3.834098 18 H 2.802131 2.482662 3.627839 2.678543 3.754016 19 H 3.627749 2.528726 2.984751 3.832984 4.926911 16 17 18 19 16 H 0.000000 17 C 2.745900 0.000000 18 H 2.244978 1.098987 0.000000 19 H 3.790584 1.095905 1.767892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7676677 0.8520855 0.7120615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6985744696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000103 -0.000067 -0.000249 Rot= 1.000000 -0.000053 -0.000075 -0.000006 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) = -0.651154681897E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.04D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=6.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.15D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.75D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.21D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.12D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.97D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001192531 0.000314539 0.002364805 2 6 -0.000109909 0.000324254 0.000825179 3 6 0.002436918 -0.002092121 -0.005340684 4 6 0.003499621 -0.002570104 -0.007061063 5 6 0.000650835 -0.000435412 0.000241852 6 6 -0.001302528 0.000805619 0.002263838 7 1 -0.000163643 0.000095815 0.000302163 8 1 -0.000131078 0.000078852 0.000257714 9 1 -0.000080513 -0.000001499 0.000142601 10 1 -0.000193156 0.000093507 0.000354686 11 8 -0.000769701 0.004581164 -0.001356784 12 16 -0.003142919 -0.004855595 0.022036514 13 8 -0.006732288 0.006113204 0.002410539 14 6 0.000664153 0.000683761 -0.004339477 15 1 -0.000173579 0.000024058 -0.000417238 16 1 -0.000396865 0.000311755 -0.000279912 17 6 0.006709842 -0.002385190 -0.011025676 18 1 -0.000020453 -0.000688834 -0.000271947 19 1 0.000447795 -0.000397774 -0.001107110 ------------------------------------------------------------------- Cartesian Forces: Max 0.022036514 RMS 0.004081829 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 = 0.000002030 at pt 33 Maximum DWI gradient std dev = 0.003391559 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28041 NET REACTION COORDINATE UP TO THIS POINT = 4.20417 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806707 0.214805 -0.744839 2 6 0 -1.894109 1.226153 -0.444620 3 6 0 -0.758657 0.931638 0.320916 4 6 0 -0.549956 -0.372940 0.815143 5 6 0 -1.511925 -1.366729 0.567640 6 6 0 -2.615483 -1.077405 -0.234912 7 1 0 -3.660791 0.423689 -1.386155 8 1 0 -2.039480 2.230015 -0.840781 9 1 0 -1.365282 -2.373647 0.953221 10 1 0 -3.326634 -1.865302 -0.481529 11 8 0 1.531028 1.286801 -0.277163 12 16 0 1.962090 -0.316110 -0.140939 13 8 0 1.712543 -1.305774 -1.173062 14 6 0 0.400346 1.869870 0.418174 15 1 0 0.252340 2.831178 -0.108049 16 1 0 0.722715 2.067640 1.457532 17 6 0 0.803880 -0.686873 1.324981 18 1 0 1.124837 -0.049270 2.162737 19 1 0 0.928537 -1.728386 1.648900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394917 0.000000 3 C 2.417476 1.400726 0.000000 4 C 2.805693 2.439436 1.410581 0.000000 5 C 2.429056 2.809586 2.431209 1.405083 0.000000 6 C 1.402284 2.422961 2.791595 2.421835 1.394862 7 H 1.088291 2.156758 3.405067 3.893279 3.411824 8 H 2.158452 1.088951 2.162367 3.425805 3.898529 9 H 3.414849 3.897715 3.419461 2.164868 1.088145 10 H 2.160208 3.407431 3.880889 3.408584 2.154647 11 O 4.492644 3.429764 2.393011 2.877216 4.124861 12 S 4.836113 4.164261 3.028638 2.688438 3.697927 13 O 4.787396 4.466455 3.653056 3.153100 3.664826 14 C 3.791706 2.534425 1.494332 2.467966 3.762272 15 H 4.075375 2.701227 2.194169 3.429626 4.603434 16 H 4.554148 3.342761 2.185603 2.826444 4.192900 17 C 4.258346 3.751040 2.463584 1.480325 2.529569 18 H 4.897017 4.187965 2.811056 2.173869 3.351499 19 H 4.843349 4.591237 3.418464 2.172171 2.693654 6 7 8 9 10 6 C 0.000000 7 H 2.161323 0.000000 8 H 3.411434 2.487749 0.000000 9 H 2.157523 4.308959 4.986651 0.000000 10 H 1.089650 2.483845 4.307835 2.482705 0.000000 11 O 4.773344 5.378644 3.735753 4.827147 5.794343 12 S 4.641398 5.806432 4.794277 4.062271 5.521467 13 O 4.434421 5.648820 5.166226 3.890300 5.117089 14 C 4.267105 4.673316 2.769012 4.627219 5.352697 15 H 4.849487 4.768873 2.480067 5.552765 5.916542 16 H 4.888685 5.477614 3.596990 4.933467 5.968687 17 C 3.778600 5.340121 4.613400 2.772846 4.659755 18 H 4.560239 5.976668 4.922313 3.614741 5.486868 19 H 4.066030 5.908038 5.538644 2.482325 4.760668 11 12 13 14 15 11 O 0.000000 12 S 1.665442 0.000000 13 O 2.749005 1.451547 0.000000 14 C 1.449795 2.744113 3.786636 0.000000 15 H 2.012148 3.581863 4.514512 1.105861 0.000000 16 H 2.066942 3.126247 4.390866 1.106028 1.804241 17 C 2.644051 1.904688 2.729272 2.742640 3.838548 18 H 2.811261 2.465586 3.612721 2.692857 3.770238 19 H 3.628233 2.503253 2.959178 3.839416 4.932924 16 17 18 19 16 H 0.000000 17 C 2.758895 0.000000 18 H 2.267228 1.100630 0.000000 19 H 3.806416 1.097822 1.766917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7759929 0.8544270 0.7121349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9219023357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000224 -0.000115 -0.000180 Rot= 1.000000 -0.000051 -0.000086 0.000002 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) = -0.669059737402E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=6.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=6.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.06D-06 Max=9.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.38D-07 Max=4.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.17D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.00D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.74D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001434985 0.000302169 0.002282414 2 6 -0.000347079 0.000097921 0.000387334 3 6 0.001994526 -0.001676344 -0.004617048 4 6 0.002818177 -0.002134324 -0.006137601 5 6 0.000587968 -0.000594648 -0.000359742 6 6 -0.001376663 0.000579034 0.002294518 7 1 -0.000219258 0.000074677 0.000341866 8 1 -0.000141941 0.000052387 0.000207558 9 1 -0.000043440 -0.000012101 0.000081842 10 1 -0.000237021 0.000101905 0.000398516 11 8 0.000764859 0.002993639 -0.001486454 12 16 0.000593655 -0.002946255 0.016606302 13 8 -0.006236689 0.005975248 0.001791835 14 6 0.000093036 0.000835850 -0.003764549 15 1 -0.000142079 0.000008916 -0.000402297 16 1 -0.000290307 0.000263810 -0.000276099 17 6 0.003570440 -0.002856227 -0.006478795 18 1 -0.000134101 -0.000658451 -0.000085318 19 1 0.000180902 -0.000407205 -0.000784283 ------------------------------------------------------------------- Cartesian Forces: Max 0.016606302 RMS 0.003102125 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 = 0.000001292 at pt 33 Maximum DWI gradient std dev = 0.004053361 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28012 NET REACTION COORDINATE UP TO THIS POINT = 4.48429 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810647 0.215470 -0.739166 2 6 0 -1.895144 1.226134 -0.444112 3 6 0 -0.754140 0.927793 0.310172 4 6 0 -0.543926 -0.377701 0.801285 5 6 0 -1.510638 -1.368364 0.566100 6 6 0 -2.619182 -1.076186 -0.229339 7 1 0 -3.668124 0.425814 -1.375542 8 1 0 -2.043653 2.231282 -0.835733 9 1 0 -1.366054 -2.374443 0.954460 10 1 0 -3.334328 -1.862459 -0.469559 11 8 0 1.533422 1.291245 -0.279652 12 16 0 1.963927 -0.318058 -0.127473 13 8 0 1.701483 -1.294797 -1.170376 14 6 0 0.400569 1.871560 0.409090 15 1 0 0.249022 2.830973 -0.120207 16 1 0 0.715348 2.074914 1.449763 17 6 0 0.809948 -0.694153 1.313073 18 1 0 1.119822 -0.066838 2.164006 19 1 0 0.930906 -1.739969 1.629685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395222 0.000000 3 C 2.416141 1.399944 0.000000 4 C 2.804081 2.439077 1.410567 0.000000 5 C 2.429460 2.810657 2.431075 1.404014 0.000000 6 C 1.401770 2.423022 2.790231 2.420074 1.395336 7 H 1.088341 2.156741 3.403663 3.891636 3.412301 8 H 2.158958 1.088918 2.162181 3.425756 3.899576 9 H 3.415094 3.898730 3.419694 2.164794 1.088082 10 H 2.159797 3.407537 3.879544 3.406742 2.154661 11 O 4.498820 3.433126 2.390174 2.875618 4.129784 12 S 4.843076 4.168600 3.021849 2.674972 3.695509 13 O 4.777674 4.451773 3.627949 3.125759 3.652189 14 C 3.791178 2.532751 1.494601 2.470843 3.764899 15 H 4.072535 2.697753 2.194004 3.431254 4.604547 16 H 4.547701 3.334945 2.184936 2.832245 4.194286 17 C 4.260025 3.754028 2.466352 1.481568 2.529358 18 H 4.894557 4.190952 2.817396 2.172947 3.341645 19 H 4.840911 4.591837 3.420153 2.171900 2.688948 6 7 8 9 10 6 C 0.000000 7 H 2.161033 0.000000 8 H 3.411494 2.487974 0.000000 9 H 2.158050 4.309278 4.987648 0.000000 10 H 1.089662 2.483631 4.307974 2.482752 0.000000 11 O 4.780312 5.385725 3.740102 4.833970 5.803180 12 S 4.646507 5.816445 4.802236 4.060551 5.529349 13 O 4.427357 5.642277 5.154732 3.884630 5.115934 14 C 4.267985 4.672190 2.766442 4.631082 5.353912 15 H 4.848133 4.764944 2.475472 5.555154 5.915298 16 H 4.885479 5.469617 3.586088 4.937037 5.965448 17 C 3.779408 5.341920 4.617204 2.772538 4.660230 18 H 4.552695 5.974574 4.928221 3.601058 5.477167 19 H 4.061983 5.905344 5.540498 2.476795 4.755423 11 12 13 14 15 11 O 0.000000 12 S 1.672827 0.000000 13 O 2.740300 1.452770 0.000000 14 C 1.447234 2.743431 3.770001 0.000000 15 H 2.011435 3.585715 4.498275 1.106163 0.000000 16 H 2.067428 3.126170 4.380929 1.106092 1.803855 17 C 2.646127 1.883690 2.706128 2.750937 3.846484 18 H 2.826114 2.454894 3.600599 2.711907 3.791204 19 H 3.632747 2.485270 2.938079 3.848928 4.941720 16 17 18 19 16 H 0.000000 17 C 2.774051 0.000000 18 H 2.293653 1.101649 0.000000 19 H 3.825201 1.099366 1.766509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7840904 0.8558724 0.7117855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0866429731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000362 -0.000176 -0.000107 Rot= 1.000000 -0.000039 -0.000090 0.000013 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) = -0.682941356320E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=6.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.02D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.72D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.89D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.56D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001672691 0.000261666 0.002229682 2 6 -0.000438633 -0.000123417 0.000061846 3 6 0.001591863 -0.001389616 -0.003987763 4 6 0.001996667 -0.001716798 -0.004930328 5 6 0.000426302 -0.000655451 -0.000823234 6 6 -0.001531285 0.000378348 0.002150591 7 1 -0.000254996 0.000068920 0.000369933 8 1 -0.000126265 0.000019132 0.000139154 9 1 -0.000009275 -0.000028899 0.000000032 10 1 -0.000255203 0.000099063 0.000399950 11 8 0.001671704 0.001815251 -0.001110786 12 16 0.002980117 -0.001400914 0.012140081 13 8 -0.005438568 0.005738743 0.001179793 14 6 0.000120161 0.000501804 -0.003471740 15 1 -0.000079118 -0.000033196 -0.000404640 16 1 -0.000220996 0.000215351 -0.000272812 17 6 0.001458212 -0.002803266 -0.003186863 18 1 -0.000227921 -0.000589848 0.000044960 19 1 0.000009922 -0.000356875 -0.000527855 ------------------------------------------------------------------- Cartesian Forces: Max 0.012140081 RMS 0.002411957 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 = 0.000000517 at pt 33 Maximum DWI gradient std dev = 0.004302120 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27990 NET REACTION COORDINATE UP TO THIS POINT = 4.76419 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816146 0.216197 -0.732333 2 6 0 -1.896543 1.225481 -0.444343 3 6 0 -0.749700 0.923736 0.298767 4 6 0 -0.538881 -0.382423 0.787951 5 6 0 -1.509626 -1.370457 0.563142 6 6 0 -2.624196 -1.075210 -0.223087 7 1 0 -3.678257 0.428445 -1.361851 8 1 0 -2.047864 2.231664 -0.832119 9 1 0 -1.365997 -2.376015 0.953095 10 1 0 -3.344197 -1.859379 -0.455564 11 8 0 1.538075 1.294406 -0.281613 12 16 0 1.968057 -0.319036 -0.115246 13 8 0 1.689968 -1.281956 -1.168402 14 6 0 0.401135 1.872443 0.398709 15 1 0 0.247096 2.829189 -0.135218 16 1 0 0.708255 2.082203 1.440463 17 6 0 0.812535 -0.702223 1.306135 18 1 0 1.111475 -0.085085 2.168853 19 1 0 0.929653 -1.752196 1.614022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395443 0.000000 3 C 2.415362 1.399468 0.000000 4 C 2.802774 2.438677 1.410602 0.000000 5 C 2.429551 2.811338 2.431194 1.403245 0.000000 6 C 1.401396 2.423141 2.789598 2.418820 1.395562 7 H 1.088383 2.156755 3.402853 3.890351 3.412419 8 H 2.159241 1.088886 2.162130 3.425654 3.900222 9 H 3.415137 3.899370 3.419989 2.164672 1.088044 10 H 2.159503 3.407666 3.878938 3.405514 2.154637 11 O 4.508317 3.439161 2.389174 2.875669 4.135648 12 S 4.853438 4.174801 3.016967 2.665431 3.695940 13 O 4.768614 4.435601 3.601340 3.099073 3.639160 14 C 3.791213 2.531525 1.494809 2.473774 3.767551 15 H 4.070347 2.694926 2.193786 3.432849 4.605519 16 H 4.541411 3.327377 2.184296 2.838221 4.196373 17 C 4.262179 3.757568 2.469638 1.482266 2.528044 18 H 4.892224 4.194586 2.824698 2.172320 3.331765 19 H 4.838488 4.592473 3.422096 2.171466 2.683311 6 7 8 9 10 6 C 0.000000 7 H 2.160741 0.000000 8 H 3.411525 2.488051 0.000000 9 H 2.158370 4.309352 4.988250 0.000000 10 H 1.089664 2.483362 4.308005 2.482843 0.000000 11 O 4.789886 5.396936 3.747061 4.840468 5.814912 12 S 4.655343 5.830403 4.811195 4.060594 5.541526 13 O 4.421355 5.637440 5.141012 3.877711 5.117067 14 C 4.269416 4.671845 2.764339 4.634597 5.355724 15 H 4.847306 4.761995 2.471750 5.557036 5.914616 16 H 4.882816 5.461626 3.575354 4.941230 5.962663 17 C 3.780048 5.344508 4.621872 2.769877 4.660581 18 H 4.544994 5.972530 4.935037 3.586683 5.467056 19 H 4.057478 5.902868 5.542595 2.469005 4.749787 11 12 13 14 15 11 O 0.000000 12 S 1.678022 0.000000 13 O 2.728939 1.453852 0.000000 14 C 1.445544 2.742621 3.750621 0.000000 15 H 2.010875 3.587956 4.477819 1.106422 0.000000 16 H 2.067551 3.126224 4.368925 1.106152 1.803725 17 C 2.652146 1.871466 2.688738 2.760720 3.855916 18 H 2.844252 2.450626 3.592273 2.733114 3.814301 19 H 3.639422 2.474388 2.922514 3.859316 4.951244 16 17 18 19 16 H 0.000000 17 C 2.789614 0.000000 18 H 2.321698 1.102046 0.000000 19 H 3.844705 1.100434 1.766396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922191 0.8562574 0.7110254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1952480296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000462 -0.000219 -0.000066 Rot= 1.000000 -0.000017 -0.000089 0.000022 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) = -0.694200037127E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.83D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.01D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.18D-07 Max=4.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.09D-07 Max=1.58D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.81D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.41D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001849899 0.000244508 0.002182782 2 6 -0.000439718 -0.000316173 -0.000171952 3 6 0.001252110 -0.001228492 -0.003443523 4 6 0.001302445 -0.001393651 -0.003771888 5 6 0.000208919 -0.000654426 -0.001069635 6 6 -0.001657103 0.000235924 0.001926179 7 1 -0.000269472 0.000072898 0.000384831 8 1 -0.000094823 -0.000010055 0.000068808 9 1 0.000009553 -0.000046502 -0.000070663 10 1 -0.000249982 0.000089521 0.000368100 11 8 0.002266180 0.000996426 -0.000573940 12 16 0.003868179 -0.000520638 0.009085123 13 8 -0.004459164 0.005427823 0.000677758 14 6 0.000242915 0.000109995 -0.003231147 15 1 -0.000025478 -0.000075493 -0.000401684 16 1 -0.000180835 0.000174436 -0.000265570 17 6 0.000391701 -0.002350545 -0.001431481 18 1 -0.000258786 -0.000481100 0.000090724 19 1 -0.000056742 -0.000274458 -0.000352820 ------------------------------------------------------------------- Cartesian Forces: Max 0.009085123 RMS 0.001978112 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 = 0.000000122 at pt 32 Maximum DWI gradient std dev = 0.004547513 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28031 NET REACTION COORDINATE UP TO THIS POINT = 5.04450 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823090 0.217031 -0.724484 2 6 0 -1.898106 1.224139 -0.445309 3 6 0 -0.745556 0.919410 0.287146 4 6 0 -0.535095 -0.387015 0.775946 5 6 0 -1.509163 -1.372847 0.559178 6 6 0 -2.630408 -1.074455 -0.216534 7 1 0 -3.690715 0.431782 -1.345578 8 1 0 -2.051383 2.230962 -0.830600 9 1 0 -1.365422 -2.378405 0.949069 10 1 0 -3.355453 -1.856331 -0.440836 11 8 0 1.544814 1.296386 -0.282430 12 16 0 1.973433 -0.319397 -0.104205 13 8 0 1.679129 -1.267808 -1.167322 14 6 0 0.402135 1.872266 0.387357 15 1 0 0.246590 2.825647 -0.152618 16 1 0 0.701138 2.089366 1.430071 17 6 0 0.812968 -0.709776 1.302323 18 1 0 1.101357 -0.101662 2.175037 19 1 0 0.926813 -1.763265 1.601799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395637 0.000000 3 C 2.415136 1.399186 0.000000 4 C 2.801978 2.438253 1.410661 0.000000 5 C 2.429383 2.811513 2.431366 1.402733 0.000000 6 C 1.401098 2.423249 2.789598 2.418248 1.395692 7 H 1.088416 2.156794 3.402577 3.889631 3.412323 8 H 2.159332 1.088869 2.162107 3.425481 3.900375 9 H 3.414947 3.899534 3.420228 2.164497 1.088037 10 H 2.159327 3.407811 3.878951 3.404977 2.154663 11 O 4.520952 3.447528 2.390046 2.877503 4.142450 12 S 4.866121 4.181826 3.013419 2.659313 3.698420 13 O 4.761389 4.419017 3.574702 3.074878 3.627264 14 C 3.791842 2.530713 1.495049 2.476641 3.770058 15 H 4.068765 2.692623 2.193510 3.434307 4.606156 16 H 4.535188 3.319900 2.183575 2.844049 4.198905 17 C 4.264720 3.760873 2.472616 1.482742 2.526702 18 H 4.889792 4.197706 2.831573 2.171833 3.322909 19 H 4.836831 4.592973 3.423723 2.171007 2.678333 6 7 8 9 10 6 C 0.000000 7 H 2.160496 0.000000 8 H 3.411470 2.487903 0.000000 9 H 2.158496 4.309240 4.988389 0.000000 10 H 1.089648 2.483228 4.307955 2.482866 0.000000 11 O 4.801844 5.411893 3.755869 4.846664 5.829008 12 S 4.666699 5.847037 4.819868 4.061631 5.556304 13 O 4.417407 5.635211 5.125572 3.870636 5.120660 14 C 4.271318 4.672202 2.762577 4.637670 5.357967 15 H 4.846854 4.759844 2.468600 5.558278 5.914280 16 H 4.880601 5.453456 3.564695 4.946010 5.960264 17 C 3.781105 5.347681 4.626209 2.766676 4.661430 18 H 4.537841 5.970196 4.941129 3.573731 5.457546 19 H 4.053963 5.901426 5.544372 2.461462 4.745400 11 12 13 14 15 11 O 0.000000 12 S 1.681141 0.000000 13 O 2.715910 1.454757 0.000000 14 C 1.444288 2.741167 3.729317 0.000000 15 H 2.010193 3.588264 4.454007 1.106663 0.000000 16 H 2.067188 3.126480 4.355862 1.106250 1.803782 17 C 2.659272 1.864777 2.675964 2.769998 3.864823 18 H 2.861877 2.450075 3.586793 2.753380 3.836371 19 H 3.646054 2.467917 2.911956 3.868752 4.959718 16 17 18 19 16 H 0.000000 17 C 2.804286 0.000000 18 H 2.348564 1.102089 0.000000 19 H 3.863054 1.101129 1.766350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8006955 0.8557142 0.7099321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2634463036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000509 -0.000225 -0.000067 Rot= 1.000000 0.000011 -0.000088 0.000026 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) = -0.703753392572E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.00D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=4.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.06D-07 Max=1.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.74D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.30D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001925004 0.000247517 0.002115109 2 6 -0.000408457 -0.000449043 -0.000326731 3 6 0.000982925 -0.001127737 -0.002989905 4 6 0.000813886 -0.001168619 -0.002888630 5 6 0.000010254 -0.000621079 -0.001116195 6 6 -0.001694718 0.000157936 0.001713019 7 1 -0.000265770 0.000077595 0.000386543 8 1 -0.000063744 -0.000030249 0.000011780 9 1 0.000013198 -0.000056602 -0.000111129 10 1 -0.000232577 0.000077764 0.000325629 11 8 0.002594471 0.000523484 -0.000026130 12 16 0.003840053 -0.000205465 0.007090822 13 8 -0.003457808 0.005033116 0.000279525 14 6 0.000307468 -0.000160201 -0.002985637 15 1 0.000007042 -0.000106119 -0.000389205 16 1 -0.000162328 0.000147606 -0.000255712 17 6 -0.000049140 -0.001784897 -0.000683682 18 1 -0.000244577 -0.000358238 0.000084962 19 1 -0.000065172 -0.000196769 -0.000234432 ------------------------------------------------------------------- Cartesian Forces: Max 0.007090822 RMS 0.001679819 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 = 0.000000052 at pt 25 Maximum DWI gradient std dev = 0.004955821 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28072 NET REACTION COORDINATE UP TO THIS POINT = 5.32522 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831187 0.217999 -0.715793 2 6 0 -1.899746 1.222214 -0.446921 3 6 0 -0.741767 0.914814 0.275454 4 6 0 -0.532407 -0.391512 0.765174 5 6 0 -1.509333 -1.375411 0.554730 6 6 0 -2.637550 -1.073821 -0.209773 7 1 0 -3.704888 0.435795 -1.327277 8 1 0 -2.054046 2.229288 -0.831152 9 1 0 -1.364774 -2.381410 0.943211 10 1 0 -3.367512 -1.853379 -0.425926 11 8 0 1.553262 1.297581 -0.281726 12 16 0 1.979245 -0.319591 -0.094093 13 8 0 1.669676 -1.252875 -1.167214 14 6 0 0.403376 1.871238 0.375324 15 1 0 0.247074 2.820586 -0.171961 16 1 0 0.693502 2.096687 1.418925 17 6 0 0.812289 -0.716220 1.299998 18 1 0 1.090672 -0.115300 2.180828 19 1 0 0.923686 -1.772386 1.592587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395823 0.000000 3 C 2.415326 1.399013 0.000000 4 C 2.801635 2.437807 1.410725 0.000000 5 C 2.429091 2.811296 2.431519 1.402401 0.000000 6 C 1.400839 2.423297 2.790001 2.418200 1.395813 7 H 1.088440 2.156854 3.402689 3.889400 3.412167 8 H 2.159291 1.088871 2.162058 3.425236 3.900159 9 H 3.414614 3.899329 3.420399 2.164307 1.088048 10 H 2.159230 3.407939 3.879351 3.404937 2.154755 11 O 4.536222 3.457779 2.392513 2.880807 4.150184 12 S 4.880141 4.189060 3.010685 2.655543 3.702148 13 O 4.756576 4.402915 3.548975 3.053725 3.617485 14 C 3.792906 2.530156 1.495351 2.479458 3.772449 15 H 4.067542 2.690582 2.193160 3.435605 4.606456 16 H 4.528788 3.312254 2.182739 2.849803 4.201759 17 C 4.267447 3.763561 2.474884 1.483132 2.525844 18 H 4.886971 4.199597 2.837150 2.171348 3.315433 19 H 4.836251 4.593364 3.424853 2.170629 2.674756 6 7 8 9 10 6 C 0.000000 7 H 2.160317 0.000000 8 H 3.411322 2.487576 0.000000 9 H 2.158499 4.309048 4.988186 0.000000 10 H 1.089623 2.483259 4.307850 2.482803 0.000000 11 O 4.815769 5.429917 3.765982 4.852873 5.844943 12 S 4.679427 5.865213 4.827782 4.063196 5.572291 13 O 4.415987 5.635882 5.109256 3.864631 5.126731 14 C 4.273516 4.673027 2.760925 4.640460 5.360445 15 H 4.846533 4.758149 2.465628 5.558995 5.914024 16 H 4.878594 5.444816 3.553794 4.951379 5.958048 17 C 3.782681 5.351132 4.629654 2.764012 4.662905 18 H 4.531376 5.967236 4.945541 3.563168 5.448990 19 H 4.052024 5.901303 5.545701 2.455535 4.742925 11 12 13 14 15 11 O 0.000000 12 S 1.682828 0.000000 13 O 2.702308 1.455487 0.000000 14 C 1.443272 2.739242 3.707158 0.000000 15 H 2.009408 3.587086 4.428025 1.106893 0.000000 16 H 2.066391 3.127420 4.342879 1.106393 1.803953 17 C 2.665762 1.860804 2.666504 2.777980 3.872354 18 H 2.876524 2.450828 3.583113 2.771021 3.855736 19 H 3.651590 2.463677 2.905666 3.876654 4.966570 16 17 18 19 16 H 0.000000 17 C 2.817925 0.000000 18 H 2.372999 1.102026 0.000000 19 H 3.879802 1.101591 1.766308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8095689 0.8544631 0.7085726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3037702147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000530 -0.000201 -0.000085 Rot= 1.000000 0.000044 -0.000087 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.712049623245E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=6.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.00D-06 Max=8.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.04D-07 Max=4.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.03D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.68D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001895117 0.000252057 0.002013764 2 6 -0.000379984 -0.000514190 -0.000418892 3 6 0.000775080 -0.001037685 -0.002627689 4 6 0.000495589 -0.001003226 -0.002288293 5 6 -0.000139356 -0.000567313 -0.001034409 6 6 -0.001653039 0.000123143 0.001548475 7 1 -0.000248684 0.000078154 0.000376374 8 1 -0.000042087 -0.000042081 -0.000026150 9 1 0.000008168 -0.000057329 -0.000122256 10 1 -0.000211663 0.000067645 0.000288058 11 8 0.002698035 0.000291948 0.000476353 12 16 0.003449969 -0.000194974 0.005686613 13 8 -0.002535010 0.004567022 -0.000038272 14 6 0.000302194 -0.000291154 -0.002731405 15 1 0.000023810 -0.000124738 -0.000370094 16 1 -0.000157491 0.000133017 -0.000245624 17 6 -0.000218818 -0.001293961 -0.000397449 18 1 -0.000215080 -0.000248989 0.000062085 19 1 -0.000056515 -0.000137348 -0.000151188 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686613 RMS 0.001447145 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 = 0.000000040 at pt 25 Maximum DWI gradient std dev = 0.005378200 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28091 NET REACTION COORDINATE UP TO THIS POINT = 5.60613 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840090 0.219084 -0.706456 2 6 0 -1.901476 1.219876 -0.449072 3 6 0 -0.738329 0.910020 0.263665 4 6 0 -0.530557 -0.395924 0.755243 5 6 0 -1.510112 -1.378035 0.550233 6 6 0 -2.645369 -1.073218 -0.202729 7 1 0 -3.720175 0.440290 -1.307499 8 1 0 -2.056089 2.226884 -0.833399 9 1 0 -1.364395 -2.384714 0.936559 10 1 0 -3.380083 -1.850468 -0.410805 11 8 0 1.562989 1.298352 -0.279258 12 16 0 1.985071 -0.319911 -0.084766 13 8 0 1.661992 -1.237599 -1.168094 14 6 0 0.404612 1.869698 0.362824 15 1 0 0.248158 2.814337 -0.192948 16 1 0 0.684886 2.104547 1.407237 17 6 0 0.811010 -0.721529 1.298255 18 1 0 1.079981 -0.125809 2.185460 19 1 0 0.920665 -1.779557 1.585928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396003 0.000000 3 C 2.415766 1.398899 0.000000 4 C 2.801560 2.437335 1.410783 0.000000 5 C 2.428765 2.810857 2.431660 1.402177 0.000000 6 C 1.400607 2.423291 2.790620 2.418443 1.395949 7 H 1.088456 2.156923 3.403030 3.889451 3.412016 8 H 2.159174 1.088888 2.161983 3.424931 3.899740 9 H 3.414226 3.898910 3.420530 2.164128 1.088064 10 H 2.159177 3.408042 3.879958 3.405168 2.154896 11 O 4.553507 3.469513 2.396170 2.885082 4.158733 12 S 4.894812 4.196297 3.008495 2.653257 3.706636 13 O 4.754343 4.387993 3.524733 3.035608 3.610348 14 C 3.794203 2.529721 1.495703 2.482252 3.774793 15 H 4.066484 2.688648 2.192731 3.436747 4.606497 16 H 4.521960 3.304209 2.181786 2.855652 4.204860 17 C 4.270146 3.765606 2.476445 1.483470 2.525499 18 H 4.883552 4.200085 2.841213 2.170786 3.309172 19 H 4.836617 4.593724 3.425561 2.170374 2.672557 6 7 8 9 10 6 C 0.000000 7 H 2.160192 0.000000 8 H 3.411109 2.487142 0.000000 9 H 2.158448 4.308845 4.987788 0.000000 10 H 1.089596 2.483404 4.307708 2.482702 0.000000 11 O 4.831199 5.450264 3.777164 4.859297 5.862281 12 S 4.692798 5.884115 4.835038 4.065149 5.588719 13 O 4.417274 5.639368 5.093014 3.860629 5.135331 14 C 4.275861 4.674083 2.759272 4.643122 5.363026 15 H 4.846201 4.756678 2.462687 5.559338 5.913712 16 H 4.876554 5.435449 3.542366 4.957273 5.955786 17 C 3.784600 5.354570 4.632207 2.762136 4.664831 18 H 4.525402 5.963450 4.948091 3.554909 5.441251 19 H 4.051519 5.902291 5.546690 2.451407 4.742194 11 12 13 14 15 11 O 0.000000 12 S 1.683674 0.000000 13 O 2.689030 1.456067 0.000000 14 C 1.442409 2.737257 3.685106 0.000000 15 H 2.008592 3.584980 4.400911 1.107115 0.000000 16 H 2.065256 3.129625 4.330936 1.106574 1.804197 17 C 2.670944 1.858081 2.659583 2.784717 3.878509 18 H 2.887277 2.451691 3.580662 2.785709 3.872107 19 H 3.655821 2.460639 2.903089 3.883214 4.971974 16 17 18 19 16 H 0.000000 17 C 2.830987 0.000000 18 H 2.395041 1.101979 0.000000 19 H 3.895354 1.101909 1.766267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8186760 0.8526829 0.7069887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3217468394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000546 -0.000162 -0.000101 Rot= 1.000000 0.000078 -0.000087 0.000025 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) = -0.719329142744E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.39D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=6.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.01D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.62D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.13D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787845 0.000247551 0.001878293 2 6 -0.000364607 -0.000526781 -0.000466472 3 6 0.000612601 -0.000940731 -0.002338264 4 6 0.000294811 -0.000865469 -0.001887223 5 6 -0.000242537 -0.000497014 -0.000888042 6 6 -0.001563076 0.000111127 0.001430715 7 1 -0.000223599 0.000074088 0.000356170 8 1 -0.000030502 -0.000047653 -0.000047519 9 1 0.000000003 -0.000051640 -0.000113506 10 1 -0.000190788 0.000060510 0.000259736 11 8 0.002641443 0.000190959 0.000910389 12 16 0.002978254 -0.000288766 0.004602385 13 8 -0.001735101 0.004062995 -0.000279905 14 6 0.000254086 -0.000324224 -0.002477800 15 1 0.000032567 -0.000135065 -0.000347129 16 1 -0.000159137 0.000125324 -0.000237035 17 6 -0.000284217 -0.000933420 -0.000298463 18 1 -0.000184687 -0.000166068 0.000037965 19 1 -0.000047668 -0.000095724 -0.000094293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602385 RMS 0.001254412 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 24 Maximum DWI gradient std dev = 0.006131657 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28099 NET REACTION COORDINATE UP TO THIS POINT = 5.88712 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849482 0.220238 -0.696688 2 6 0 -1.903347 1.217282 -0.451671 3 6 0 -0.735228 0.905135 0.251726 4 6 0 -0.529319 -0.400211 0.745807 5 6 0 -1.511453 -1.380597 0.546012 6 6 0 -2.653674 -1.072577 -0.195287 7 1 0 -3.736045 0.445023 -1.286801 8 1 0 -2.057844 2.223985 -0.836913 9 1 0 -1.364489 -2.388008 0.929992 10 1 0 -3.393035 -1.847515 -0.395233 11 8 0 1.573609 1.298927 -0.274887 12 16 0 1.990730 -0.320482 -0.076187 13 8 0 1.656262 -1.222344 -1.169913 14 6 0 0.405653 1.867933 0.350007 15 1 0 0.249624 2.807174 -0.215380 16 1 0 0.674991 2.113229 1.395120 17 6 0 0.809355 -0.725935 1.296616 18 1 0 1.069522 -0.133644 2.188740 19 1 0 0.917722 -1.785150 1.581227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 C 2.416328 1.398823 0.000000 4 C 2.801590 2.436840 1.410830 0.000000 5 C 2.428436 2.810325 2.431810 1.402021 0.000000 6 C 1.400398 2.423258 2.791344 2.418805 1.396091 7 H 1.088464 2.156990 3.403479 3.889602 3.411876 8 H 2.159017 1.088914 2.161901 3.424587 3.899236 9 H 3.413831 3.898394 3.420644 2.163971 1.088079 10 H 2.159150 3.408128 3.880667 3.405514 2.155064 11 O 4.572223 3.482404 2.400650 2.889843 4.167893 12 S 4.909689 4.203515 3.006744 2.651919 3.711638 13 O 4.754652 4.374753 3.502349 3.020373 3.606086 14 C 3.795573 2.529331 1.496078 2.485017 3.777124 15 H 4.065508 2.686797 2.192231 3.437725 4.606359 16 H 4.514530 3.295631 2.180724 2.861705 4.208128 17 C 4.272656 3.767141 2.477483 1.483757 2.525498 18 H 4.879500 4.199371 2.843977 2.170117 3.303768 19 H 4.837592 4.594093 3.425996 2.170232 2.671371 6 7 8 9 10 6 C 0.000000 7 H 2.160101 0.000000 8 H 3.410868 2.486657 0.000000 9 H 2.158381 4.308655 4.987301 0.000000 10 H 1.089569 2.483603 4.307544 2.482609 0.000000 11 O 4.847710 5.472252 3.789335 4.865968 5.880658 12 S 4.706413 5.903179 4.841897 4.067500 5.605224 13 O 4.421298 5.645418 5.077663 3.859185 5.146490 14 C 4.278251 4.675197 2.757602 4.645732 5.365628 15 H 4.845825 4.755340 2.459842 5.559421 5.913328 16 H 4.874297 5.425204 3.530244 4.963563 5.953292 17 C 3.786622 5.357783 4.634092 2.760887 4.666945 18 H 4.519665 5.958835 4.949082 3.548382 5.434030 19 H 4.051991 5.903964 5.547482 2.448679 4.742668 11 12 13 14 15 11 O 0.000000 12 S 1.684030 0.000000 13 O 2.676698 1.456524 0.000000 14 C 1.441660 2.735557 3.663877 0.000000 15 H 2.007807 3.582326 4.373418 1.107331 0.000000 16 H 2.063862 3.133506 4.320687 1.106785 1.804496 17 C 2.674654 1.855971 2.654702 2.790555 3.883593 18 H 2.894102 2.452229 3.579118 2.797852 3.885928 19 H 3.658808 2.458377 2.903612 3.888848 4.976303 16 17 18 19 16 H 0.000000 17 C 2.844048 0.000000 18 H 2.415352 1.101989 0.000000 19 H 3.910360 1.102127 1.766236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8278197 0.8505002 0.7052084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3196132762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000564 -0.000122 -0.000112 Rot= 1.000000 0.000111 -0.000088 0.000023 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) = -0.725753129977E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=7.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=6.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.94D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.57D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.07D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001637129 0.000233260 0.001716684 2 6 -0.000358481 -0.000508108 -0.000485081 3 6 0.000482164 -0.000837503 -0.002095672 4 6 0.000167880 -0.000741589 -0.001605072 5 6 -0.000311858 -0.000415280 -0.000717316 6 6 -0.001450705 0.000110183 0.001344323 7 1 -0.000195317 0.000066938 0.000328363 8 1 -0.000025705 -0.000049096 -0.000057843 9 1 -0.000008387 -0.000042850 -0.000094296 10 1 -0.000170883 0.000055969 0.000239003 11 8 0.002484058 0.000151083 0.001263025 12 16 0.002534063 -0.000381238 0.003719963 13 8 -0.001070903 0.003555177 -0.000447014 14 6 0.000190753 -0.000304265 -0.002234421 15 1 0.000038116 -0.000140816 -0.000321874 16 1 -0.000162037 0.000120084 -0.000230852 17 6 -0.000306447 -0.000693614 -0.000280082 18 1 -0.000157175 -0.000110172 0.000017474 19 1 -0.000042007 -0.000068166 -0.000059311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719963 RMS 0.001091992 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 = 0.000000029 at pt 24 Maximum DWI gradient std dev = 0.007360536 at pt 72 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28102 NET REACTION COORDINATE UP TO THIS POINT = 6.16814 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859113 0.221412 -0.686709 2 6 0 -1.905397 1.214543 -0.454650 3 6 0 -0.732461 0.900256 0.239637 4 6 0 -0.528539 -0.404320 0.736662 5 6 0 -1.513321 -1.382980 0.542305 6 6 0 -2.662335 -1.071849 -0.187356 7 1 0 -3.752061 0.449781 -1.265719 8 1 0 -2.059567 2.220761 -0.841368 9 1 0 -1.365184 -2.391041 0.924152 10 1 0 -3.406289 -1.844453 -0.378984 11 8 0 1.584790 1.299428 -0.268573 12 16 0 1.996162 -0.321303 -0.068355 13 8 0 1.652539 -1.207396 -1.172559 14 6 0 0.406380 1.866139 0.336985 15 1 0 0.251381 2.799285 -0.239085 16 1 0 0.663701 2.122882 1.382622 17 6 0 0.807439 -0.729742 1.294785 18 1 0 1.059433 -0.139546 2.190722 19 1 0 0.914734 -1.789659 1.577758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396329 0.000000 3 C 2.416939 1.398782 0.000000 4 C 2.801625 2.436325 1.410863 0.000000 5 C 2.428108 2.809764 2.431978 1.401908 0.000000 6 C 1.400214 2.423219 2.792119 2.419192 1.396223 7 H 1.088467 2.157050 3.403970 3.889745 3.411733 8 H 2.158840 1.088942 2.161832 3.424219 3.898704 9 H 3.413446 3.897841 3.420751 2.163837 1.088089 10 H 2.159142 3.408204 3.881426 3.405891 2.155239 11 O 4.591866 3.496175 2.405675 2.894722 4.177455 12 S 4.924489 4.210726 3.005403 2.651237 3.717060 13 O 4.757368 4.363496 3.482057 3.007849 3.604755 14 C 3.796910 2.528948 1.496451 2.487730 3.779442 15 H 4.064599 2.685063 2.191673 3.438523 4.606093 16 H 4.506433 3.286474 2.179563 2.868004 4.211488 17 C 4.274882 3.768321 2.478209 1.483993 2.525643 18 H 4.874926 4.197829 2.845840 2.169343 3.298859 19 H 4.838816 4.594459 3.426290 2.170171 2.670768 6 7 8 9 10 6 C 0.000000 7 H 2.160029 0.000000 8 H 3.410622 2.486158 0.000000 9 H 2.158314 4.308479 4.986778 0.000000 10 H 1.089544 2.483821 4.307369 2.482545 0.000000 11 O 4.864938 5.495287 3.802405 4.872833 5.899750 12 S 4.720071 5.922019 4.848564 4.070323 5.621650 13 O 4.427994 5.653726 5.063762 3.860552 5.160168 14 C 4.280621 4.676255 2.755933 4.648310 5.368198 15 H 4.845419 4.754124 2.457217 5.559307 5.912903 16 H 4.871719 5.414049 3.517371 4.970118 5.950447 17 C 3.788549 5.360643 4.635552 2.759995 4.669002 18 H 4.513978 5.953551 4.949018 3.542908 5.427040 19 H 4.052937 5.905881 5.548163 2.446811 4.743741 11 12 13 14 15 11 O 0.000000 12 S 1.684068 0.000000 13 O 2.665699 1.456881 0.000000 14 C 1.441011 2.734339 3.643934 0.000000 15 H 2.007093 3.579313 4.346046 1.107540 0.000000 16 H 2.062262 3.139240 4.312482 1.107017 1.804844 17 C 2.676919 1.854195 2.651440 2.795859 3.887929 18 H 2.897374 2.452331 3.578231 2.808129 3.897902 19 H 3.660652 2.456674 2.906481 3.893944 4.979896 16 17 18 19 16 H 0.000000 17 C 2.857593 0.000000 18 H 2.434792 1.102059 0.000000 19 H 3.925439 1.102275 1.766220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8368456 0.8480045 0.7032548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2987576703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000583 -0.000088 -0.000121 Rot= 1.000000 0.000141 -0.000089 0.000022 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) = -0.731445432448E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.91D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.75D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.01D-09 Max=5.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001468928 0.000213228 0.001540532 2 6 -0.000353720 -0.000474765 -0.000486077 3 6 0.000376068 -0.000734933 -0.001879907 4 6 0.000084712 -0.000629860 -0.001389356 5 6 -0.000359141 -0.000329610 -0.000544910 6 6 -0.001332267 0.000114707 0.001274015 7 1 -0.000167255 0.000058584 0.000295758 8 1 -0.000024111 -0.000048186 -0.000061895 9 1 -0.000015960 -0.000033186 -0.000071235 10 1 -0.000152196 0.000053261 0.000222804 11 8 0.002268507 0.000138496 0.001526397 12 16 0.002152518 -0.000432157 0.002990295 13 8 -0.000538967 0.003070498 -0.000548127 14 6 0.000129972 -0.000262465 -0.002007201 15 1 0.000042461 -0.000144398 -0.000295116 16 1 -0.000163087 0.000114723 -0.000227111 17 6 -0.000307020 -0.000546383 -0.000299136 18 1 -0.000132904 -0.000076410 0.000001704 19 1 -0.000038681 -0.000051145 -0.000041434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070498 RMS 0.000954857 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 = 0.000000024 at pt 23 Maximum DWI gradient std dev = 0.009039072 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28104 NET REACTION COORDINATE UP TO THIS POINT = 6.44918 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868793 0.222573 -0.676721 2 6 0 -1.907631 1.211729 -0.457961 3 6 0 -0.730026 0.895452 0.227456 4 6 0 -0.528119 -0.408211 0.727727 5 6 0 -1.515707 -1.385090 0.539287 6 6 0 -2.671261 -1.070989 -0.178892 7 1 0 -3.767881 0.454415 -1.244742 8 1 0 -2.061376 2.217318 -0.846558 9 1 0 -1.366569 -2.393641 0.919470 10 1 0 -3.419786 -1.841223 -0.361936 11 8 0 1.596244 1.299921 -0.260390 12 16 0 2.001367 -0.322310 -0.061272 13 8 0 1.650787 -1.192960 -1.175888 14 6 0 0.406742 1.864421 0.323845 15 1 0 0.253390 2.790782 -0.263885 16 1 0 0.651062 2.133533 1.369748 17 6 0 0.805339 -0.733247 1.292560 18 1 0 1.049820 -0.144317 2.191553 19 1 0 0.911609 -1.793573 1.574781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396466 0.000000 3 C 2.417567 1.398779 0.000000 4 C 2.801628 2.435798 1.410877 0.000000 5 C 2.427776 2.809194 2.432161 1.401832 0.000000 6 C 1.400055 2.423182 2.792921 2.419565 1.396333 7 H 1.088466 2.157099 3.404474 3.889835 3.411572 8 H 2.158652 1.088970 2.161789 3.423836 3.898161 9 H 3.413074 3.897275 3.420848 2.163723 1.088098 10 H 2.159151 3.408276 3.882214 3.406263 2.155406 11 O 4.612003 3.510549 2.411042 2.899484 4.187243 12 S 4.939042 4.217927 3.004466 2.651075 3.722900 13 O 4.762301 4.354341 3.463974 2.997867 3.606303 14 C 3.798148 2.528547 1.496807 2.490369 3.781738 15 H 4.063763 2.683485 2.191073 3.439129 4.605724 16 H 4.497687 3.276760 2.178320 2.874564 4.214885 17 C 4.276787 3.769279 2.478801 1.484181 2.525782 18 H 4.870024 4.195867 2.847217 2.168483 3.294150 19 H 4.839994 4.594779 3.426530 2.170149 2.670388 6 7 8 9 10 6 C 0.000000 7 H 2.159969 0.000000 8 H 3.410382 2.485666 0.000000 9 H 2.158247 4.308310 4.986236 0.000000 10 H 1.089520 2.484043 4.307191 2.482512 0.000000 11 O 4.882567 5.518846 3.816202 4.879829 5.919261 12 S 4.733689 5.940381 4.855128 4.073728 5.637943 13 O 4.437227 5.663969 5.051595 3.864789 5.176241 14 C 4.282929 4.677185 2.754267 4.650859 5.370699 15 H 4.845007 4.753032 2.454896 5.559032 5.912471 16 H 4.868786 5.402041 3.503763 4.976835 5.947202 17 C 3.790250 5.363095 4.636779 2.759218 4.670829 18 H 4.508234 5.947843 4.948432 3.537879 5.420071 19 H 4.053944 5.907689 5.548763 2.445324 4.744905 11 12 13 14 15 11 O 0.000000 12 S 1.683866 0.000000 13 O 2.656232 1.457157 0.000000 14 C 1.440453 2.733667 3.625524 0.000000 15 H 2.006473 3.576006 4.319106 1.107740 0.000000 16 H 2.060492 3.146793 4.306422 1.107261 1.805236 17 C 2.677865 1.852624 2.649407 2.800923 3.891780 18 H 2.897659 2.452008 3.577775 2.817252 3.908744 19 H 3.661459 2.455373 2.910893 3.898801 4.982996 16 17 18 19 16 H 0.000000 17 C 2.871966 0.000000 18 H 2.454174 1.102178 0.000000 19 H 3.941076 1.102375 1.766226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8456499 0.8452620 0.7011508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2605367046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000600 -0.000065 -0.000131 Rot= 1.000000 0.000167 -0.000090 0.000021 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) = -0.736507155145E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.88D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.61D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299151 0.000192083 0.001361009 2 6 -0.000343956 -0.000436722 -0.000476633 3 6 0.000290584 -0.000640027 -0.001680232 4 6 0.000027193 -0.000532850 -0.001211288 5 6 -0.000392117 -0.000247383 -0.000383539 6 6 -0.001216705 0.000122202 0.001209181 7 1 -0.000141362 0.000050486 0.000261054 8 1 -0.000023254 -0.000046148 -0.000062693 9 1 -0.000022502 -0.000023914 -0.000048239 10 1 -0.000134917 0.000051833 0.000208736 11 8 0.002022694 0.000137621 0.001698489 12 16 0.001838022 -0.000436034 0.002389895 13 8 -0.000127101 0.002628187 -0.000596886 14 6 0.000080394 -0.000216769 -0.001798606 15 1 0.000046122 -0.000146946 -0.000267359 16 1 -0.000160868 0.000108060 -0.000225155 17 6 -0.000295078 -0.000463466 -0.000332986 18 1 -0.000111671 -0.000058471 -0.000009395 19 1 -0.000036324 -0.000041741 -0.000035353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628187 RMS 0.000839035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 75 Maximum DWI gradient std dev = 0.011127233 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28107 NET REACTION COORDINATE UP TO THIS POINT = 6.73025 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878377 0.223709 -0.666897 2 6 0 -1.910011 1.208874 -0.461570 3 6 0 -0.727908 0.890756 0.215276 4 6 0 -0.528000 -0.411878 0.718992 5 6 0 -1.518615 -1.386864 0.537072 6 6 0 -2.680396 -1.069959 -0.169897 7 1 0 -3.783245 0.458853 -1.224273 8 1 0 -2.063272 2.213716 -0.852363 9 1 0 -1.368723 -2.395705 0.916207 10 1 0 -3.433481 -1.837768 -0.344064 11 8 0 1.607716 1.300439 -0.250519 12 16 0 2.006374 -0.323407 -0.054914 13 8 0 1.650906 -1.179153 -1.179756 14 6 0 0.406737 1.862818 0.310654 15 1 0 0.255631 2.781733 -0.289576 16 1 0 0.637238 2.145116 1.356484 17 6 0 0.803118 -0.736708 1.289814 18 1 0 1.040752 -0.148680 2.191421 19 1 0 0.908314 -1.797317 1.571644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396582 0.000000 3 C 2.418202 1.398817 0.000000 4 C 2.801594 2.435266 1.410868 0.000000 5 C 2.427435 2.808618 2.432349 1.401788 0.000000 6 C 1.399922 2.423148 2.793737 2.419918 1.396413 7 H 1.088461 2.157140 3.404986 3.889868 3.411387 8 H 2.158454 1.088998 2.161776 3.423443 3.897609 9 H 3.412712 3.896698 3.420932 2.163626 1.088105 10 H 2.159178 3.408342 3.883018 3.406621 2.155557 11 O 4.632251 3.525242 2.416598 2.904009 4.197123 12 S 4.953247 4.225084 3.003913 2.651380 3.729201 13 O 4.769219 4.347251 3.448099 2.990248 3.610610 14 C 3.799244 2.528101 1.497137 2.492933 3.784003 15 H 4.062988 2.682065 2.190438 3.439541 4.605268 16 H 4.488366 3.266550 2.177016 2.881388 4.218296 17 C 4.278379 3.770107 2.479377 1.484328 2.525820 18 H 4.865001 4.193843 2.848462 2.167558 3.289427 19 H 4.840935 4.595009 3.426761 2.170128 2.669981 6 7 8 9 10 6 C 0.000000 7 H 2.159919 0.000000 8 H 3.410150 2.485191 0.000000 9 H 2.158174 4.308141 4.985680 0.000000 10 H 1.089497 2.484265 4.307014 2.482500 0.000000 11 O 4.900326 5.542466 3.830462 4.886913 5.938919 12 S 4.747250 5.958106 4.861578 4.077840 5.654107 13 O 4.448811 5.675830 5.041216 3.871849 5.194530 14 C 4.285148 4.677934 2.752577 4.653383 5.373106 15 H 4.844596 4.752047 2.452893 5.558625 5.912048 16 H 4.865515 5.389291 3.489479 4.983652 5.943567 17 C 3.791660 5.365140 4.637900 2.758396 4.672330 18 H 4.502391 5.941971 4.947778 3.532827 5.412991 19 H 4.054733 5.909162 5.549282 2.443883 4.745815 11 12 13 14 15 11 O 0.000000 12 S 1.683469 0.000000 13 O 2.648344 1.457370 0.000000 14 C 1.439977 2.733507 3.608720 0.000000 15 H 2.005963 3.572403 4.292765 1.107932 0.000000 16 H 2.058583 3.155977 4.302418 1.107512 1.805662 17 C 2.677680 1.851199 2.648259 2.805959 3.895336 18 H 2.895594 2.451322 3.577568 2.825843 3.919066 19 H 3.661357 2.454351 2.916122 3.903622 4.985764 16 17 18 19 16 H 0.000000 17 C 2.887364 0.000000 18 H 2.474155 1.102335 0.000000 19 H 3.957595 1.102446 1.766259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8541705 0.8423251 0.6989219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2065428687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000613 -0.000052 -0.000145 Rot= 1.000000 0.000187 -0.000090 0.000021 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) = -0.741021876623E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=5.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.49D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.45D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.90D-09 Max=5.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001136442 0.000173042 0.001186857 2 6 -0.000326283 -0.000399002 -0.000460811 3 6 0.000223390 -0.000557181 -0.001492723 4 6 -0.000014529 -0.000452613 -0.001056675 5 6 -0.000414630 -0.000173892 -0.000240305 6 6 -0.001108017 0.000131449 0.001144065 7 1 -0.000118455 0.000043456 0.000226481 8 1 -0.000021896 -0.000043694 -0.000061828 9 1 -0.000027996 -0.000015655 -0.000027438 10 1 -0.000119153 0.000051322 0.000195403 11 8 0.001765164 0.000140524 0.001783822 12 16 0.001582293 -0.000402634 0.001903324 13 8 0.000181084 0.002239792 -0.000608080 14 6 0.000044633 -0.000176130 -0.001608792 15 1 0.000049072 -0.000148724 -0.000239109 16 1 -0.000155084 0.000099750 -0.000223947 17 6 -0.000275793 -0.000421658 -0.000367601 18 1 -0.000093325 -0.000050702 -0.000016415 19 1 -0.000034033 -0.000037450 -0.000036228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239792 RMS 0.000740779 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 = 0.000000031 at pt 74 Maximum DWI gradient std dev = 0.013584370 at pt 72 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28109 NET REACTION COORDINATE UP TO THIS POINT = 7.01134 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887758 0.224830 -0.657371 2 6 0 -1.912473 1.205995 -0.465449 3 6 0 -0.726080 0.886162 0.203201 4 6 0 -0.528148 -0.415349 0.710489 5 6 0 -1.522053 -1.388276 0.535725 6 6 0 -2.689699 -1.068720 -0.160400 7 1 0 -3.797970 0.463083 -1.204621 8 1 0 -2.065174 2.209987 -0.858716 9 1 0 -1.371706 -2.397196 0.914494 10 1 0 -3.447342 -1.834031 -0.325414 11 8 0 1.618980 1.300996 -0.239218 12 16 0 2.011218 -0.324503 -0.049228 13 8 0 1.652755 -1.166002 -1.184033 14 6 0 0.406393 1.861324 0.297465 15 1 0 0.258080 2.772176 -0.315942 16 1 0 0.622464 2.157502 1.342805 17 6 0 0.800827 -0.740328 1.286489 18 1 0 1.032263 -0.153217 2.190526 19 1 0 0.904864 -1.801231 1.567857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396675 0.000000 3 C 2.418842 1.398897 0.000000 4 C 2.801540 2.434737 1.410833 0.000000 5 C 2.427084 2.808028 2.432532 1.401775 0.000000 6 C 1.399813 2.423110 2.794560 2.420257 1.396462 7 H 1.088454 2.157172 3.405505 3.889862 3.411178 8 H 2.158248 1.089025 2.161793 3.423046 3.897042 9 H 3.412359 3.896108 3.420995 2.163544 1.088113 10 H 2.159221 3.408400 3.883831 3.406970 2.155689 11 O 4.652276 3.539967 2.422216 2.908255 4.206995 12 S 4.967049 4.232141 3.003703 2.652132 3.736012 13 O 4.777871 4.342072 3.434334 2.984801 3.617510 14 C 3.800166 2.527575 1.497439 2.495436 3.786235 15 H 4.062246 2.680778 2.189778 3.439772 4.604733 16 H 4.478569 3.255926 2.175678 2.888477 4.221714 17 C 4.279694 3.770869 2.480005 1.484440 2.525718 18 H 4.860041 4.192032 2.849832 2.166588 3.284549 19 H 4.841543 4.595120 3.427002 2.170085 2.669410 6 7 8 9 10 6 C 0.000000 7 H 2.159880 0.000000 8 H 3.409926 2.484735 0.000000 9 H 2.158090 4.307969 4.985108 0.000000 10 H 1.089474 2.484487 4.306841 2.482497 0.000000 11 O 4.917975 5.565739 3.844871 4.894066 5.958476 12 S 4.760761 5.975106 4.867842 4.082768 5.670170 13 O 4.462533 5.689002 5.032507 3.881626 5.214833 14 C 4.287259 4.678462 2.750811 4.655895 5.375398 15 H 4.844179 4.751126 2.451156 5.558109 5.911631 16 H 4.861950 5.375934 3.474600 4.990535 5.939580 17 C 3.792769 5.366820 4.638989 2.757443 4.673473 18 H 4.496443 5.936160 4.947395 3.527430 5.405733 19 H 4.055161 5.910194 5.549707 2.442299 4.746287 11 12 13 14 15 11 O 0.000000 12 S 1.682913 0.000000 13 O 2.641949 1.457532 0.000000 14 C 1.439571 2.733771 3.593461 0.000000 15 H 2.005569 3.568480 4.267077 1.108114 0.000000 16 H 2.056561 3.166503 4.300243 1.107764 1.806112 17 C 2.676595 1.849891 2.647727 2.811110 3.898723 18 H 2.891821 2.450344 3.577484 2.834390 3.929334 19 H 3.660505 2.453509 2.921602 3.908539 4.988294 16 17 18 19 16 H 0.000000 17 C 2.903860 0.000000 18 H 2.495193 1.102518 0.000000 19 H 3.975168 1.102500 1.766323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8623796 0.8392373 0.6965958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1386664455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000620 -0.000048 -0.000161 Rot= 1.000000 0.000203 -0.000090 0.000023 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) = -0.745057960330E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.55D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.91D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.88D-06 Max=7.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.39D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.42D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000985182 0.000157461 0.001024025 2 6 -0.000301013 -0.000363679 -0.000440761 3 6 0.000172008 -0.000487626 -0.001316935 4 6 -0.000045551 -0.000388952 -0.000919010 5 6 -0.000428037 -0.000111805 -0.000118785 6 6 -0.001007170 0.000141468 0.001076280 7 1 -0.000098670 0.000037759 0.000193669 8 1 -0.000019690 -0.000041182 -0.000060041 9 1 -0.000032388 -0.000008629 -0.000009851 10 1 -0.000104864 0.000051438 0.000182178 11 8 0.001509164 0.000142804 0.001792769 12 16 0.001373217 -0.000346497 0.001516211 13 8 0.000403071 0.001909551 -0.000594427 14 6 0.000021903 -0.000143964 -0.001436637 15 1 0.000051194 -0.000149565 -0.000210939 16 1 -0.000146131 0.000089930 -0.000222424 17 6 -0.000252683 -0.000403549 -0.000394709 18 1 -0.000077731 -0.000048816 -0.000020246 19 1 -0.000031446 -0.000036148 -0.000040367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909551 RMS 0.000656592 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 = 0.000000039 at pt 74 Maximum DWI gradient std dev = 0.016354616 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28111 NET REACTION COORDINATE UP TO THIS POINT = 7.29245 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896859 0.225957 -0.648235 2 6 0 -1.914940 1.203097 -0.469571 3 6 0 -0.724504 0.881644 0.191322 4 6 0 -0.528537 -0.418672 0.702257 5 6 0 -1.526019 -1.389325 0.535264 6 6 0 -2.699141 -1.067238 -0.150450 7 1 0 -3.811938 0.467136 -1.185990 8 1 0 -2.066969 2.206146 -0.865571 9 1 0 -1.375555 -2.398116 0.914357 10 1 0 -3.461347 -1.829950 -0.306065 11 8 0 1.629850 1.301587 -0.226794 12 16 0 2.015933 -0.325522 -0.044132 13 8 0 1.656176 -1.153462 -1.188620 14 6 0 0.405761 1.859906 0.284319 15 1 0 0.260712 2.762135 -0.342769 16 1 0 0.607007 2.170520 1.328691 17 6 0 0.798504 -0.744257 1.282580 18 1 0 1.024347 -0.158356 2.189057 19 1 0 0.901298 -1.805557 1.563097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396743 0.000000 3 C 2.419485 1.399017 0.000000 4 C 2.801487 2.434221 1.410773 0.000000 5 C 2.426728 2.807420 2.432699 1.401793 0.000000 6 C 1.399727 2.423063 2.795379 2.420593 1.396481 7 H 1.088447 2.157197 3.406032 3.889840 3.410951 8 H 2.158032 1.089053 2.161837 3.422649 3.896457 9 H 3.412011 3.895501 3.421034 2.163475 1.088122 10 H 2.159278 3.408444 3.884643 3.407315 2.155802 11 O 4.671797 3.554458 2.427788 2.912226 4.216782 12 S 4.980422 4.239037 3.003779 2.653319 3.743368 13 O 4.788000 4.338580 3.422505 2.981326 3.626814 14 C 3.800888 2.526934 1.497713 2.497899 3.788436 15 H 4.061498 2.679578 2.189098 3.439844 4.604126 16 H 4.468404 3.244975 2.174334 2.895824 4.225142 17 C 4.280779 3.771604 2.480716 1.484526 2.525470 18 H 4.855283 4.190615 2.851495 2.165591 3.279433 19 H 4.841801 4.595098 3.427251 2.170005 2.668624 6 7 8 9 10 6 C 0.000000 7 H 2.159853 0.000000 8 H 3.409704 2.484299 0.000000 9 H 2.157992 4.307794 4.984518 0.000000 10 H 1.089452 2.484710 4.306670 2.482493 0.000000 11 O 4.935314 5.588329 3.859110 4.901274 5.977717 12 S 4.774240 5.991346 4.873827 4.088587 5.686169 13 O 4.478172 5.703211 5.025250 3.893979 5.236945 14 C 4.289244 4.678739 2.748913 4.658410 5.377557 15 H 4.843740 4.750213 2.449601 5.557511 5.911203 16 H 4.858142 5.362109 3.459220 4.997465 5.935292 17 C 3.793601 5.368192 4.640082 2.756333 4.674276 18 H 4.490403 5.930584 4.947510 3.521493 5.398269 19 H 4.055184 5.910770 5.550026 2.440502 4.746265 11 12 13 14 15 11 O 0.000000 12 S 1.682234 0.000000 13 O 2.636868 1.457657 0.000000 14 C 1.439218 2.734342 3.579591 0.000000 15 H 2.005290 3.564212 4.242014 1.108285 0.000000 16 H 2.054455 3.178041 4.299590 1.108013 1.806573 17 C 2.674850 1.848685 2.647618 2.816458 3.902021 18 H 2.886937 2.449147 3.577450 2.843247 3.939866 19 H 3.659077 2.452774 2.926947 3.913623 4.990640 16 17 18 19 16 H 0.000000 17 C 2.921425 0.000000 18 H 2.517552 1.102717 0.000000 19 H 3.993838 1.102549 1.766419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8702760 0.8360355 0.6942009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0590064542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000622 -0.000052 -0.000179 Rot= 1.000000 0.000215 -0.000089 0.000025 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) = -0.748670621812E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.97D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.86D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.82D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.30D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.39D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847453 0.000145238 0.000876040 2 6 -0.000270499 -0.000331276 -0.000417559 3 6 0.000133513 -0.000430155 -0.001153660 4 6 -0.000068582 -0.000339638 -0.000795432 5 6 -0.000432597 -0.000061608 -0.000020114 6 6 -0.000913567 0.000151160 0.001005330 7 1 -0.000081800 0.000033288 0.000163661 8 1 -0.000016811 -0.000038762 -0.000057638 9 1 -0.000035586 -0.000002818 0.000004178 10 1 -0.000091875 0.000051891 0.000168850 11 8 0.001264617 0.000142285 0.001739830 12 16 0.001199277 -0.000281329 0.001213361 13 8 0.000555317 0.001635326 -0.000565358 14 6 0.000009828 -0.000120475 -0.001280520 15 1 0.000052435 -0.000149213 -0.000183445 16 1 -0.000134763 0.000078999 -0.000219789 17 6 -0.000228203 -0.000396869 -0.000410523 18 1 -0.000064685 -0.000049886 -0.000021853 19 1 -0.000028567 -0.000036159 -0.000045359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739830 RMS 0.000583460 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 = 0.000000046 at pt 73 Maximum DWI gradient std dev = 0.019372816 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28114 NET REACTION COORDINATE UP TO THIS POINT = 7.57359 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905635 0.227114 -0.639542 2 6 0 -1.917342 1.200180 -0.473909 3 6 0 -0.723141 0.877169 0.179716 4 6 0 -0.529145 -0.421901 0.694330 5 6 0 -1.530499 -1.390030 0.535670 6 6 0 -2.708697 -1.065489 -0.140102 7 1 0 -3.825092 0.471058 -1.168494 8 1 0 -2.068550 2.202200 -0.872893 9 1 0 -1.380274 -2.398497 0.915746 10 1 0 -3.475479 -1.825478 -0.286116 11 8 0 1.640181 1.302199 -0.213557 12 16 0 2.020546 -0.326411 -0.039532 13 8 0 1.661005 -1.141437 -1.193442 14 6 0 0.404897 1.858514 0.271239 15 1 0 0.263505 2.751629 -0.369863 16 1 0 0.591121 2.183992 1.314127 17 6 0 0.796176 -0.748595 1.278120 18 1 0 1.016971 -0.164381 2.187182 19 1 0 0.897663 -1.810454 1.557185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396787 0.000000 3 C 2.420130 1.399170 0.000000 4 C 2.801453 2.433726 1.410690 0.000000 5 C 2.426371 2.806792 2.432842 1.401841 0.000000 6 C 1.399660 2.422999 2.796182 2.420936 1.396476 7 H 1.088439 2.157215 3.406566 3.889827 3.410715 8 H 2.157806 1.089081 2.161901 3.422260 3.895852 9 H 3.411669 3.894877 3.421046 2.163418 1.088133 10 H 2.159344 3.408469 3.885442 3.407666 2.155897 11 O 4.690598 3.568496 2.433229 2.915948 4.226422 12 S 4.993361 4.245719 3.004080 2.654919 3.751275 13 O 4.799368 4.336527 3.412402 2.979626 3.638314 14 C 3.801395 2.526152 1.497960 2.500347 3.790609 15 H 4.060708 2.678417 2.188403 3.439781 4.603453 16 H 4.457970 3.233782 2.173008 2.903416 4.228581 17 C 4.281686 3.772335 2.481517 1.484592 2.525092 18 H 4.850821 4.189704 2.853548 2.164577 3.274036 19 H 4.841732 4.594945 3.427499 2.169880 2.667625 6 7 8 9 10 6 C 0.000000 7 H 2.159839 0.000000 8 H 3.409482 2.483882 0.000000 9 H 2.157878 4.307614 4.983912 0.000000 10 H 1.089430 2.484935 4.306501 2.482480 0.000000 11 O 4.952179 5.609982 3.872907 4.908526 5.996465 12 S 4.787702 6.006829 4.879454 4.095323 5.702130 13 O 4.495508 5.718218 5.019187 3.908741 5.260667 14 C 4.291091 4.678746 2.746834 4.660941 5.379569 15 H 4.843260 4.749257 2.448141 5.556852 5.910747 16 H 4.854144 5.347942 3.443434 5.004430 5.930756 17 C 3.794194 5.369319 4.641196 2.755073 4.674778 18 H 4.484289 5.925362 4.948252 3.514912 5.390598 19 H 4.054824 5.910925 5.550234 2.438491 4.745773 11 12 13 14 15 11 O 0.000000 12 S 1.681468 0.000000 13 O 2.632862 1.457753 0.000000 14 C 1.438902 2.735105 3.566904 0.000000 15 H 2.005122 3.559585 4.217494 1.108448 0.000000 16 H 2.052293 3.190263 4.300120 1.108256 1.807032 17 C 2.672676 1.847573 2.647805 2.822043 3.905272 18 H 2.881457 2.447790 3.577435 2.852644 3.950861 19 H 3.657248 2.452092 2.931932 3.918903 4.992822 16 17 18 19 16 H 0.000000 17 C 2.939968 0.000000 18 H 2.541344 1.102928 0.000000 19 H 4.013558 1.102598 1.766547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8778769 0.8327509 0.6917639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9697048038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000619 -0.000061 -0.000197 Rot= 1.000000 0.000223 -0.000088 0.000029 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) = -0.751904417312E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=6.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.93D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=5.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.81D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.37D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000723997 0.000135578 0.000744531 2 6 -0.000237946 -0.000301603 -0.000391741 3 6 0.000104937 -0.000382393 -0.001003767 4 6 -0.000085166 -0.000301300 -0.000684691 5 6 -0.000428481 -0.000022428 0.000056225 6 6 -0.000826000 0.000159296 0.000931640 7 1 -0.000067520 0.000029770 0.000137007 8 1 -0.000013643 -0.000036479 -0.000054724 9 1 -0.000037510 0.000001895 0.000014714 10 1 -0.000079950 0.000052389 0.000155406 11 8 0.001038741 0.000138424 0.001641435 12 16 0.001051258 -0.000217437 0.000979076 13 8 0.000652096 0.001410413 -0.000527128 14 6 0.000005613 -0.000104196 -0.001138866 15 1 0.000052843 -0.000147527 -0.000157160 16 1 -0.000121859 0.000067474 -0.000215635 17 6 -0.000203953 -0.000393522 -0.000414416 18 1 -0.000053906 -0.000052053 -0.000022103 19 1 -0.000025554 -0.000036304 -0.000049803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641435 RMS 0.000519002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.022589026 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28116 NET REACTION COORDINATE UP TO THIS POINT = 7.85474 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914061 0.228325 -0.631312 2 6 0 -1.919630 1.197244 -0.478432 3 6 0 -0.721955 0.872704 0.168431 4 6 0 -0.529953 -0.425083 0.686732 5 6 0 -1.535462 -1.390416 0.536894 6 6 0 -2.718342 -1.063456 -0.129415 7 1 0 -3.837421 0.474901 -1.152167 8 1 0 -2.069837 2.198158 -0.880637 9 1 0 -1.385829 -2.398385 0.918558 10 1 0 -3.489709 -1.820582 -0.265672 11 8 0 1.649875 1.302811 -0.199791 12 16 0 2.025077 -0.327145 -0.035331 13 8 0 1.667083 -1.129810 -1.198444 14 6 0 0.403856 1.857104 0.258237 15 1 0 0.266441 2.740675 -0.397064 16 1 0 0.575033 2.197753 1.299107 17 6 0 0.793860 -0.753395 1.273162 18 1 0 1.010087 -0.171457 2.185040 19 1 0 0.894001 -1.816007 1.550052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396806 0.000000 3 C 2.420773 1.399352 0.000000 4 C 2.801455 2.433260 1.410585 0.000000 5 C 2.426017 2.806145 2.432954 1.401915 0.000000 6 C 1.399609 2.422915 2.796961 2.421293 1.396451 7 H 1.088432 2.157225 3.407104 3.889841 3.410476 8 H 2.157572 1.089110 2.161981 3.421883 3.895229 9 H 3.411333 3.894236 3.421029 2.163374 1.088145 10 H 2.159417 3.408473 3.886219 3.408026 2.155977 11 O 4.708529 3.581920 2.438474 2.919451 4.235864 12 S 5.005879 4.252154 3.004553 2.656906 3.759710 13 O 4.811761 4.335678 3.403808 2.979513 3.651794 14 C 3.801683 2.525210 1.498185 2.502796 3.792755 15 H 4.059848 2.677257 2.187699 3.439605 4.602721 16 H 4.447352 3.222423 2.171719 2.911232 4.232034 17 C 4.282461 3.773076 2.482402 1.484645 2.524604 18 H 4.846710 4.189352 2.856038 2.163557 3.268343 19 H 4.841382 4.594666 3.427734 2.169709 2.666442 6 7 8 9 10 6 C 0.000000 7 H 2.159839 0.000000 8 H 3.409255 2.483485 0.000000 9 H 2.157747 4.307433 4.983290 0.000000 10 H 1.089409 2.485159 4.306331 2.482452 0.000000 11 O 4.968450 5.630531 3.886060 4.915797 6.014587 12 S 4.801149 6.021585 4.884672 4.102953 5.718066 13 O 4.514330 5.733830 5.014075 3.925717 5.285805 14 C 4.292793 4.678479 2.744543 4.663495 5.381422 15 H 4.842724 4.748220 2.446705 5.556149 5.910244 16 H 4.849998 5.333547 3.427335 5.011416 5.926017 17 C 3.794592 5.370261 4.642336 2.753685 4.675026 18 H 4.478119 5.920563 4.949686 3.507649 5.382729 19 H 4.054130 5.910720 5.550326 2.436304 4.744871 11 12 13 14 15 11 O 0.000000 12 S 1.680649 0.000000 13 O 2.629686 1.457828 0.000000 14 C 1.438608 2.735961 3.555181 0.000000 15 H 2.005058 3.554598 4.193407 1.108603 0.000000 16 H 2.050098 3.202884 4.301513 1.108492 1.807482 17 C 2.670269 1.846547 2.648214 2.827875 3.908497 18 H 2.875798 2.446323 3.577436 2.862716 3.962421 19 H 3.655178 2.451425 2.936452 3.924382 4.994842 16 17 18 19 16 H 0.000000 17 C 2.959364 0.000000 18 H 2.566574 1.103145 0.000000 19 H 4.034227 1.102652 1.766701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852095 0.8294098 0.6893076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8727864797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000613 -0.000074 -0.000215 Rot= 1.000000 0.000228 -0.000087 0.000033 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) = -0.754795822768E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=6.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.80D-07 Max=3.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.34D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.71D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614819 0.000127370 0.000629800 2 6 -0.000206174 -0.000274186 -0.000363563 3 6 0.000083563 -0.000341617 -0.000867840 4 6 -0.000096356 -0.000270654 -0.000586138 5 6 -0.000415969 0.000007241 0.000111858 6 6 -0.000743345 0.000164894 0.000855936 7 1 -0.000055485 0.000026907 0.000113895 8 1 -0.000010584 -0.000034314 -0.000051326 9 1 -0.000038143 0.000005660 0.000022044 10 1 -0.000068886 0.000052661 0.000141911 11 8 0.000836172 0.000131689 0.001513817 12 16 0.000922390 -0.000161166 0.000798222 13 8 0.000705139 0.001225807 -0.000483438 14 6 0.000006689 -0.000093005 -0.001010397 15 1 0.000052552 -0.000144578 -0.000132495 16 1 -0.000108262 0.000055866 -0.000209972 17 6 -0.000180839 -0.000388525 -0.000407599 18 1 -0.000045057 -0.000054200 -0.000021674 19 1 -0.000022585 -0.000035850 -0.000053040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513817 RMS 0.000461447 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 = 0.000000058 at pt 73 Maximum DWI gradient std dev = 0.025993373 at pt 36 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28117 NET REACTION COORDINATE UP TO THIS POINT = 8.13592 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922136 0.229605 -0.623534 2 6 0 -1.921774 1.194290 -0.483105 3 6 0 -0.720914 0.868226 0.157499 4 6 0 -0.530944 -0.428254 0.679472 5 6 0 -1.540859 -1.390513 0.538864 6 6 0 -2.728044 -1.061139 -0.118453 7 1 0 -3.848954 0.478706 -1.136981 8 1 0 -2.070793 2.194027 -0.888748 9 1 0 -1.392154 -2.397828 0.922652 10 1 0 -3.504002 -1.815250 -0.244843 11 8 0 1.658880 1.303404 -0.185730 12 16 0 2.029539 -0.327716 -0.031439 13 8 0 1.674257 -1.118470 -1.203580 14 6 0 0.402690 1.855636 0.245313 15 1 0 0.269509 2.729284 -0.424262 16 1 0 0.558923 2.211671 1.283625 17 6 0 0.791566 -0.758676 1.267765 18 1 0 1.003643 -0.179656 2.182738 19 1 0 0.890341 -1.822245 1.541706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396804 0.000000 3 C 2.421410 1.399556 0.000000 4 C 2.801501 2.432826 1.410462 0.000000 5 C 2.425672 2.805481 2.433033 1.402014 0.000000 6 C 1.399571 2.422808 2.797708 2.421669 1.396411 7 H 1.088425 2.157229 3.407644 3.889894 3.410241 8 H 2.157331 1.089140 2.162072 3.421521 3.894591 9 H 3.411004 3.893580 3.420984 2.163341 1.088159 10 H 2.159492 3.408451 3.886965 3.408400 2.156045 11 O 4.725509 3.594639 2.443483 2.922763 4.245063 12 S 5.017995 4.258331 3.005157 2.659243 3.768624 13 O 4.824996 4.335826 3.396519 2.980804 3.667027 14 C 3.801755 2.524105 1.498391 2.505258 3.794870 15 H 4.058904 2.676078 2.186989 3.439331 4.601931 16 H 4.436622 3.210959 2.170481 2.919249 4.235503 17 C 4.283142 3.773836 2.483364 1.484689 2.524029 18 H 4.842975 4.189572 2.858976 2.162537 3.262359 19 H 4.840799 4.594272 3.427945 2.169495 2.665111 6 7 8 9 10 6 C 0.000000 7 H 2.159852 0.000000 8 H 3.409023 2.483104 0.000000 9 H 2.157601 4.307250 4.982655 0.000000 10 H 1.089389 2.485384 4.306158 2.482407 0.000000 11 O 4.984044 5.649889 3.898449 4.923052 6.031985 12 S 4.814570 6.035663 4.889468 4.111403 5.733966 13 O 4.534429 5.749893 5.009706 3.944679 5.312160 14 C 4.294345 4.677943 2.742029 4.666070 5.383112 15 H 4.842122 4.747084 2.445253 5.555410 5.909683 16 H 4.845746 5.319011 3.411000 5.018415 5.921120 17 C 3.794831 5.371066 4.643501 2.752192 4.675065 18 H 4.471910 5.916221 4.951823 3.499707 5.374679 19 H 4.053162 5.910216 5.550303 2.433990 4.743633 11 12 13 14 15 11 O 0.000000 12 S 1.679806 0.000000 13 O 2.627115 1.457886 0.000000 14 C 1.438323 2.736833 3.544218 0.000000 15 H 2.005089 3.549263 4.169636 1.108751 0.000000 16 H 2.047891 3.215679 4.303487 1.108720 1.807916 17 C 2.667781 1.845599 2.648800 2.833947 3.911695 18 H 2.870269 2.444783 3.577463 2.873529 3.974586 19 H 3.652995 2.450750 2.940480 3.930044 4.996686 16 17 18 19 16 H 0.000000 17 C 2.979486 0.000000 18 H 2.593189 1.103365 0.000000 19 H 4.055727 1.102715 1.766878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8923051 0.8260351 0.6868500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7700693880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000604 -0.000089 -0.000233 Rot= 1.000000 0.000230 -0.000085 0.000037 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) = -0.757375402327E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.51D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=5.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.12D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.66D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519293 0.000119802 0.000531209 2 6 -0.000177327 -0.000248537 -0.000333273 3 6 0.000067310 -0.000305573 -0.000745930 4 6 -0.000102845 -0.000244854 -0.000499252 5 6 -0.000395828 0.000028976 0.000148933 6 6 -0.000664696 0.000167166 0.000779148 7 1 -0.000045378 0.000024450 0.000094254 8 1 -0.000007937 -0.000032220 -0.000047458 9 1 -0.000037540 0.000008603 0.000026566 10 1 -0.000058533 0.000052495 0.000128467 11 8 0.000659054 0.000123054 0.001371355 12 16 0.000807974 -0.000115389 0.000657431 13 8 0.000723772 0.001072180 -0.000436451 14 6 0.000011042 -0.000084795 -0.000894214 15 1 0.000051746 -0.000140636 -0.000109688 16 1 -0.000094665 0.000044599 -0.000203147 17 6 -0.000159264 -0.000379180 -0.000392075 18 1 -0.000037803 -0.000055703 -0.000021033 19 1 -0.000019788 -0.000034435 -0.000054842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371355 RMS 0.000409521 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 = 0.000000061 at pt 73 Maximum DWI gradient std dev = 0.029641817 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28119 NET REACTION COORDINATE UP TO THIS POINT = 8.41710 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929874 0.230966 -0.616179 2 6 0 -1.923771 1.191325 -0.487883 3 6 0 -0.719997 0.863725 0.146929 4 6 0 -0.532093 -0.431433 0.672542 5 6 0 -1.546628 -1.390353 0.541494 6 6 0 -2.737768 -1.058545 -0.107277 7 1 0 -3.859747 0.482503 -1.122858 8 1 0 -2.071421 2.189822 -0.897149 9 1 0 -1.399149 -2.396878 0.927861 10 1 0 -3.518304 -1.809494 -0.223742 11 8 0 1.667182 1.303960 -0.171546 12 16 0 2.033939 -0.328133 -0.027780 13 8 0 1.682379 -1.107325 -1.208811 14 6 0 0.401439 1.854084 0.232451 15 1 0 0.272709 2.717461 -0.451402 16 1 0 0.542918 2.225664 1.267663 17 6 0 0.789300 -0.764425 1.261990 18 1 0 0.997587 -0.188981 2.180348 19 1 0 0.886699 -1.829148 1.532204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396780 0.000000 3 C 2.422039 1.399778 0.000000 4 C 2.801594 2.432426 1.410323 0.000000 5 C 2.425336 2.804803 2.433078 1.402135 0.000000 6 C 1.399544 2.422678 2.798418 2.422063 1.396358 7 H 1.088420 2.157226 3.408184 3.889990 3.410011 8 H 2.157083 1.089172 2.162170 3.421175 3.893939 9 H 3.410681 3.892912 3.420911 2.163318 1.088173 10 H 2.159568 3.408405 3.887675 3.408788 2.156101 11 O 4.741513 3.606618 2.448236 2.925899 4.253977 12 S 5.029737 4.264260 3.005863 2.661887 3.777941 13 O 4.838916 4.336801 3.390350 2.983321 3.683769 14 C 3.801623 2.522842 1.498581 2.507738 3.796952 15 H 4.057875 2.674873 2.186276 3.438966 4.601083 16 H 4.425829 3.199430 2.169303 2.927453 4.238998 17 C 4.283758 3.774622 2.484394 1.484727 2.523382 18 H 4.839615 4.190350 2.862356 2.161523 3.256097 19 H 4.840026 4.593773 3.428123 2.169239 2.663668 6 7 8 9 10 6 C 0.000000 7 H 2.159877 0.000000 8 H 3.408784 2.482739 0.000000 9 H 2.157440 4.307067 4.982011 0.000000 10 H 1.089369 2.485608 4.305982 2.482343 0.000000 11 O 4.998915 5.668045 3.910039 4.930242 6.048602 12 S 4.827941 6.049121 4.893862 4.120564 5.749803 13 O 4.555596 5.766290 5.005929 3.965366 5.339523 14 C 4.295747 4.677157 2.739298 4.668660 5.384636 15 H 4.841448 4.745849 2.443776 5.554632 5.909055 16 H 4.841424 5.304399 3.394475 5.025433 5.916106 17 C 3.794945 5.371775 4.644695 2.750609 4.674935 18 H 4.465675 5.912339 4.954645 3.491114 5.366468 19 H 4.051974 5.909470 5.550167 2.431594 4.742129 11 12 13 14 15 11 O 0.000000 12 S 1.678961 0.000000 13 O 2.624966 1.457933 0.000000 14 C 1.438039 2.737673 3.533835 0.000000 15 H 2.005207 3.543590 4.146061 1.108894 0.000000 16 H 2.045686 3.228498 4.305823 1.108941 1.808331 17 C 2.665318 1.844718 2.649533 2.840243 3.914858 18 H 2.865072 2.443199 3.577526 2.885101 3.987350 19 H 3.650792 2.450052 2.944027 3.935865 4.998333 16 17 18 19 16 H 0.000000 17 C 3.000228 0.000000 18 H 2.621112 1.103586 0.000000 19 H 4.077949 1.102786 1.767070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991950 0.8226469 0.6844045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6631415006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000593 -0.000105 -0.000250 Rot= 1.000000 0.000232 -0.000084 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759669359322E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=6.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.81D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436448 0.000112298 0.000447572 2 6 -0.000152507 -0.000224247 -0.000301193 3 6 0.000054653 -0.000272538 -0.000637611 4 6 -0.000105257 -0.000221920 -0.000423403 5 6 -0.000369075 0.000044203 0.000169925 6 6 -0.000589546 0.000165767 0.000702200 7 1 -0.000036900 0.000022229 0.000077850 8 1 -0.000005869 -0.000030135 -0.000043164 9 1 -0.000035828 0.000010812 0.000028714 10 1 -0.000048816 0.000051740 0.000115185 11 8 0.000507301 0.000113644 0.001225465 12 16 0.000704911 -0.000080542 0.000545894 13 8 0.000715342 0.000941337 -0.000387584 14 6 0.000017354 -0.000077821 -0.000789666 15 1 0.000050651 -0.000136147 -0.000088800 16 1 -0.000081576 0.000033956 -0.000195749 17 6 -0.000139327 -0.000364411 -0.000369963 18 1 -0.000031839 -0.000056255 -0.000020456 19 1 -0.000017225 -0.000031972 -0.000055218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225465 RMS 0.000362305 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 = 0.000000064 at pt 72 Maximum DWI gradient std dev = 0.033672392 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28120 NET REACTION COORDINATE UP TO THIS POINT = 8.69830 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937299 0.232410 -0.609198 2 6 0 -1.925633 1.188359 -0.492716 3 6 0 -0.719186 0.859200 0.136715 4 6 0 -0.533378 -0.434627 0.665925 5 6 0 -1.552694 -1.389966 0.544681 6 6 0 -2.747472 -1.055697 -0.095953 7 1 0 -3.869874 0.486313 -1.109682 8 1 0 -2.071761 2.185564 -0.905748 9 1 0 -1.406691 -2.395584 0.934000 10 1 0 -3.532551 -1.803349 -0.202484 11 8 0 1.674797 1.304465 -0.157346 12 16 0 2.038279 -0.328414 -0.024294 13 8 0 1.691302 -1.096309 -1.214094 14 6 0 0.400137 1.852435 0.219615 15 1 0 0.276054 2.705194 -0.478498 16 1 0 0.527096 2.239707 1.251182 17 6 0 0.787065 -0.770611 1.255892 18 1 0 0.991871 -0.199381 2.177920 19 1 0 0.883087 -1.836668 1.521634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.422659 1.400015 0.000000 4 C 2.801734 2.432058 1.410169 0.000000 5 C 2.425010 2.804111 2.433088 1.402275 0.000000 6 C 1.399527 2.422525 2.799091 2.422478 1.396296 7 H 1.088414 2.157218 3.408721 3.890130 3.409789 8 H 2.156829 1.089205 2.162274 3.420845 3.893275 9 H 3.410364 3.892233 3.420811 2.163306 1.088189 10 H 2.159643 3.408334 3.888348 3.409190 2.156149 11 O 4.756564 3.617879 2.452731 2.928866 4.262569 12 S 5.041132 4.269967 3.006654 2.664790 3.787573 13 O 4.853385 4.338469 3.385138 2.986887 3.701760 14 C 3.801302 2.521432 1.498757 2.510239 3.798997 15 H 4.056770 2.673652 2.185563 3.438511 4.600168 16 H 4.415008 3.187851 2.168192 2.935847 4.242546 17 C 4.284332 3.775437 2.485485 1.484761 2.522676 18 H 4.836615 4.191652 2.866152 2.160522 3.249580 19 H 4.839099 4.593180 3.428262 2.168946 2.662143 6 7 8 9 10 6 C 0.000000 7 H 2.159913 0.000000 8 H 3.408537 2.482389 0.000000 9 H 2.157266 4.306883 4.981357 0.000000 10 H 1.089349 2.485830 4.305801 2.482262 0.000000 11 O 5.013043 5.685041 3.920860 4.937303 6.064406 12 S 4.841228 6.062023 4.897906 4.130295 5.765530 13 O 4.577620 5.782929 5.002641 3.987478 5.367672 14 C 4.297006 4.676143 2.736366 4.671257 5.385997 15 H 4.840697 4.744528 2.442293 5.553802 5.908352 16 H 4.837072 5.289746 3.377772 5.032501 5.911023 17 C 3.794959 5.372418 4.645918 2.748948 4.674665 18 H 4.459424 5.908897 4.958106 3.481916 5.358118 19 H 4.050613 5.908528 5.549925 2.429153 4.740417 11 12 13 14 15 11 O 0.000000 12 S 1.678128 0.000000 13 O 2.623110 1.457971 0.000000 14 C 1.437752 2.738449 3.523879 0.000000 15 H 2.005408 3.537586 4.122554 1.109034 0.000000 16 H 2.043489 3.241259 4.308360 1.109157 1.808727 17 C 2.662940 1.843896 2.650387 2.846745 3.917967 18 H 2.860316 2.441592 3.577631 2.897422 4.000688 19 H 3.648628 2.449325 2.947126 3.941824 4.999752 16 17 18 19 16 H 0.000000 17 C 3.021527 0.000000 18 H 2.650285 1.103805 0.000000 19 H 4.100818 1.102867 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9059085 0.8192643 0.6819808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5533884042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000581 -0.000120 -0.000268 Rot= 1.000000 0.000232 -0.000082 0.000045 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) = -0.761700587578E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.55D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.58D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.20D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.26D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365029 0.000104611 0.000377320 2 6 -0.000131984 -0.000201040 -0.000267764 3 6 0.000044609 -0.000241390 -0.000542076 4 6 -0.000104151 -0.000200609 -0.000357745 5 6 -0.000337026 0.000054105 0.000177434 6 6 -0.000517696 0.000160668 0.000626041 7 1 -0.000029784 0.000020149 0.000064351 8 1 -0.000004425 -0.000028001 -0.000038528 9 1 -0.000033191 0.000012348 0.000028926 10 1 -0.000039719 0.000050321 0.000102193 11 8 0.000379154 0.000104447 0.001084248 12 16 0.000611182 -0.000055623 0.000455469 13 8 0.000685767 0.000827014 -0.000337976 14 6 0.000024898 -0.000070848 -0.000696203 15 1 0.000049494 -0.000131651 -0.000069688 16 1 -0.000069295 0.000024039 -0.000188497 17 6 -0.000120977 -0.000344231 -0.000343137 18 1 -0.000026912 -0.000055757 -0.000020073 19 1 -0.000014914 -0.000028553 -0.000054296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084248 RMS 0.000319132 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 = 0.000000076 at pt 39 Maximum DWI gradient std dev = 0.038342400 at pt 95 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28121 NET REACTION COORDINATE UP TO THIS POINT = 8.97952 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944442 0.233940 -0.602530 2 6 0 -1.927389 1.185408 -0.497546 3 6 0 -0.718469 0.854662 0.126843 4 6 0 -0.534770 -0.437833 0.659591 5 6 0 -1.558974 -1.389382 0.548315 6 6 0 -2.757109 -1.052624 -0.084546 7 1 0 -3.879422 0.490150 -1.097308 8 1 0 -2.071880 2.181281 -0.914436 9 1 0 -1.414637 -2.394000 0.940870 10 1 0 -3.546669 -1.796866 -0.181187 11 8 0 1.681766 1.304907 -0.143175 12 16 0 2.042557 -0.328581 -0.020937 13 8 0 1.700878 -1.085381 -1.219388 14 6 0 0.398813 1.850688 0.206747 15 1 0 0.279569 2.692446 -0.505634 16 1 0 0.511495 2.253838 1.234108 17 6 0 0.784866 -0.777187 1.249520 18 1 0 0.986452 -0.210771 2.175480 19 1 0 0.879508 -1.844731 1.510104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396678 0.000000 3 C 2.423270 1.400265 0.000000 4 C 2.801918 2.431720 1.410003 0.000000 5 C 2.424693 2.803408 2.433067 1.402433 0.000000 6 C 1.399516 2.422352 2.799728 2.422911 1.396226 7 H 1.088410 2.157204 3.409257 3.890313 3.409574 8 H 2.156569 1.089238 2.162383 3.420530 3.892602 9 H 3.410052 3.891544 3.420686 2.163301 1.088205 10 H 2.159717 3.408241 3.888984 3.409605 2.156188 11 O 4.770721 3.628478 2.456981 2.931656 4.270801 12 S 5.052212 4.275487 3.007519 2.667897 3.797416 13 O 4.868277 4.340720 3.380731 2.991321 3.720728 14 C 3.800810 2.519889 1.498924 2.512762 3.801007 15 H 4.055600 2.672432 2.184848 3.437956 4.599170 16 H 4.404171 3.176212 2.167151 2.944459 4.246199 17 C 4.284881 3.776287 2.486634 1.484796 2.521915 18 H 4.833946 4.193429 2.870333 2.159536 3.242836 19 H 4.838046 4.592501 3.428361 2.168621 2.660559 6 7 8 9 10 6 C 0.000000 7 H 2.159959 0.000000 8 H 3.408284 2.482050 0.000000 9 H 2.157081 4.306699 4.980695 0.000000 10 H 1.089330 2.486050 4.305614 2.482164 0.000000 11 O 5.026430 5.700965 3.930996 4.944166 6.079389 12 S 4.854388 6.074433 4.901667 4.140438 5.781089 13 O 4.600281 5.799736 4.999777 4.010690 5.396371 14 C 4.298129 4.674924 2.733252 4.673855 5.387204 15 H 4.839863 4.743141 2.440844 5.552895 5.907561 16 H 4.832734 5.275058 3.360852 5.039680 5.905925 17 C 3.794890 5.373018 4.647175 2.747210 4.674277 18 H 4.453166 5.905858 4.962145 3.472173 5.349651 19 H 4.049114 5.907425 5.549582 2.426690 4.738544 11 12 13 14 15 11 O 0.000000 12 S 1.677318 0.000000 13 O 2.621464 1.458004 0.000000 14 C 1.437460 2.739152 3.514219 0.000000 15 H 2.005691 3.531241 4.098967 1.109172 0.000000 16 H 2.041302 3.253949 4.310992 1.109368 1.809107 17 C 2.660666 1.843121 2.651333 2.853444 3.921000 18 H 2.856029 2.439976 3.577775 2.910471 4.014563 19 H 3.646528 2.448567 2.949811 3.947902 5.000910 16 17 18 19 16 H 0.000000 17 C 3.043367 0.000000 18 H 2.680683 1.104023 0.000000 19 H 4.124304 1.102956 1.767481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124720 0.8159054 0.6795859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4420523901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000567 -0.000135 -0.000286 Rot= 1.000000 0.000232 -0.000081 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763489479464E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.57D-03 Max=6.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.75D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.53D-05 Max=5.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.21D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.24D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303633 0.000096786 0.000318697 2 6 -0.000115478 -0.000178793 -0.000233611 3 6 0.000036616 -0.000211549 -0.000458204 4 6 -0.000100066 -0.000180199 -0.000301254 5 6 -0.000301259 0.000059638 0.000174085 6 6 -0.000449185 0.000152074 0.000551634 7 1 -0.000023792 0.000018170 0.000053372 8 1 -0.000003558 -0.000025778 -0.000033669 9 1 -0.000029851 0.000013249 0.000027635 10 1 -0.000031266 0.000048220 0.000089612 11 8 0.000271764 0.000096273 0.000952663 12 16 0.000525537 -0.000039009 0.000380480 13 8 0.000640003 0.000725010 -0.000288766 14 6 0.000033402 -0.000063158 -0.000613208 15 1 0.000048500 -0.000127721 -0.000052028 16 1 -0.000057947 0.000014774 -0.000182133 17 6 -0.000104130 -0.000319360 -0.000313144 18 1 -0.000022814 -0.000054247 -0.000019903 19 1 -0.000012843 -0.000024379 -0.000052257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952663 RMS 0.000279539 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 = 0.000000095 at pt 39 Maximum DWI gradient std dev = 0.044024145 at pt 95 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 9.26074 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951337 0.235552 -0.596103 2 6 0 -1.929076 1.182488 -0.502308 3 6 0 -0.717834 0.850123 0.117289 4 6 0 -0.536240 -0.441041 0.653503 5 6 0 -1.565379 -1.388634 0.552277 6 6 0 -2.766628 -1.049365 -0.073123 7 1 0 -3.888480 0.494024 -1.085573 8 1 0 -2.071860 2.177007 -0.923088 9 1 0 -1.422838 -2.392180 0.948262 10 1 0 -3.560575 -1.790110 -0.159973 11 8 0 1.688140 1.305278 -0.129028 12 16 0 2.046769 -0.328660 -0.017672 13 8 0 1.710953 -1.074512 -1.224650 14 6 0 0.397490 1.848849 0.193765 15 1 0 0.283295 2.679147 -0.532963 16 1 0 0.496115 2.268153 1.216319 17 6 0 0.782706 -0.784097 1.242923 18 1 0 0.981293 -0.223043 2.173042 19 1 0 0.875961 -1.853256 1.497734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396603 0.000000 3 C 2.423872 1.400526 0.000000 4 C 2.802140 2.431406 1.409825 0.000000 5 C 2.424383 2.802693 2.433018 1.402607 0.000000 6 C 1.399513 2.422160 2.800334 2.423361 1.396148 7 H 1.088406 2.157185 3.409792 3.890534 3.409363 8 H 2.156304 1.089271 2.162496 3.420226 3.891917 9 H 3.409743 3.890846 3.420537 2.163304 1.088222 10 H 2.159789 3.408126 3.889586 3.410034 2.156221 11 O 4.784059 3.638498 2.461006 2.934254 4.278635 12 S 5.063001 4.280862 3.008451 2.671150 3.807361 13 O 4.883471 4.343459 3.376986 2.996435 3.740387 14 C 3.800166 2.518227 1.499083 2.515314 3.802983 15 H 4.054378 2.671238 2.184128 3.437282 4.598062 16 H 4.393320 3.164474 2.166183 2.953345 4.250035 17 C 4.285415 3.777175 2.487841 1.484831 2.521103 18 H 4.831568 4.195624 2.874863 2.158570 3.235895 19 H 4.836887 4.591747 3.428421 2.168269 2.658929 6 7 8 9 10 6 C 0.000000 7 H 2.160013 0.000000 8 H 3.408023 2.481722 0.000000 9 H 2.156885 4.306513 4.980025 0.000000 10 H 1.089310 2.486268 4.305419 2.482054 0.000000 11 O 5.039090 5.715926 3.940564 4.950751 6.093553 12 S 4.867370 6.086412 4.905227 4.150821 5.796412 13 O 4.623352 5.816640 4.997299 4.034655 5.425368 14 C 4.299130 4.673521 2.729971 4.676450 5.388268 15 H 4.838934 4.741714 2.439487 5.551871 5.906667 16 H 4.828466 5.260315 3.343630 5.047072 5.900882 17 C 3.794750 5.373591 4.648472 2.745393 4.673785 18 H 4.446907 5.903173 4.966689 3.461949 5.341088 19 H 4.047504 5.906192 5.549148 2.424218 4.736542 11 12 13 14 15 11 O 0.000000 12 S 1.676535 0.000000 13 O 2.619983 1.458034 0.000000 14 C 1.437164 2.739776 3.504729 0.000000 15 H 2.006058 3.524524 4.075119 1.109310 0.000000 16 H 2.039120 3.266604 4.313650 1.109576 1.809474 17 C 2.658486 1.842384 2.652339 2.860338 3.923932 18 H 2.852178 2.438365 3.577949 2.924226 4.028941 19 H 3.644492 2.447782 2.952122 3.954093 5.001765 16 17 18 19 16 H 0.000000 17 C 3.065791 0.000000 18 H 2.712337 1.104237 0.000000 19 H 4.148432 1.103053 1.767691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9189089 0.8125889 0.6772256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3303025051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000553 -0.000147 -0.000307 Rot= 1.000000 0.000233 -0.000080 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765054689500E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.72D-04 Max=7.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.60D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.20D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.22D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250914 0.000088899 0.000269878 2 6 -0.000102239 -0.000157499 -0.000199453 3 6 0.000030330 -0.000182704 -0.000384821 4 6 -0.000093624 -0.000160489 -0.000252796 5 6 -0.000263365 0.000061629 0.000162565 6 6 -0.000384336 0.000140493 0.000479900 7 1 -0.000018709 0.000016282 0.000044510 8 1 -0.000003160 -0.000023443 -0.000028735 9 1 -0.000026056 0.000013558 0.000025256 10 1 -0.000023523 0.000045470 0.000077574 11 8 0.000181783 0.000089742 0.000833149 12 16 0.000447277 -0.000028912 0.000317140 13 8 0.000582425 0.000632903 -0.000241154 14 6 0.000042866 -0.000054458 -0.000539908 15 1 0.000047856 -0.000124908 -0.000035341 16 1 -0.000047511 0.000005922 -0.000177349 17 6 -0.000088726 -0.000290933 -0.000281223 18 1 -0.000019399 -0.000051848 -0.000019909 19 1 -0.000010975 -0.000019705 -0.000049283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833149 RMS 0.000243255 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 = 0.000000087 at pt 45 Maximum DWI gradient std dev = 0.051303321 at pt 95 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28123 NET REACTION COORDINATE UP TO THIS POINT = 9.54198 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958014 0.237244 -0.589843 2 6 0 -1.930734 1.179621 -0.506932 3 6 0 -0.717271 0.845603 0.108028 4 6 0 -0.537753 -0.444234 0.647627 5 6 0 -1.571818 -1.387754 0.556452 6 6 0 -2.775975 -1.045965 -0.061752 7 1 0 -3.897136 0.497941 -1.074310 8 1 0 -2.071794 2.172783 -0.931568 9 1 0 -1.431136 -2.390181 0.955969 10 1 0 -3.574179 -1.783163 -0.138967 11 8 0 1.693980 1.305571 -0.114858 12 16 0 2.050907 -0.328679 -0.014473 13 8 0 1.721368 -1.063686 -1.229843 14 6 0 0.396195 1.846928 0.180563 15 1 0 0.287290 2.665189 -0.560697 16 1 0 0.480940 2.282796 1.197645 17 6 0 0.780592 -0.791284 1.236149 18 1 0 0.976361 -0.236074 2.170613 19 1 0 0.872447 -1.862152 1.484654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396515 0.000000 3 C 2.424469 1.400798 0.000000 4 C 2.802393 2.431112 1.409636 0.000000 5 C 2.424077 2.801967 2.432944 1.402795 0.000000 6 C 1.399515 2.421952 2.800914 2.423827 1.396063 7 H 1.088403 2.157161 3.410327 3.890786 3.409154 8 H 2.156032 1.089305 2.162614 3.419930 3.891221 9 H 3.409436 3.890137 3.420367 2.163312 1.088240 10 H 2.159860 3.407991 3.890159 3.410476 2.156248 11 O 4.796663 3.648031 2.464828 2.936636 4.286034 12 S 5.073520 4.286134 3.009444 2.674489 3.817294 13 O 4.898840 4.346593 3.373758 3.002040 3.760445 14 C 3.799384 2.516454 1.499240 2.517902 3.804935 15 H 4.053117 2.670099 2.183399 3.436460 4.596809 16 H 4.382442 3.152578 2.165294 2.962591 4.254160 17 C 4.285941 3.778106 2.489106 1.484868 2.520238 18 H 4.829436 4.198171 2.879700 2.157628 3.228792 19 H 4.835642 4.590928 3.428446 2.167895 2.657263 6 7 8 9 10 6 C 0.000000 7 H 2.160073 0.000000 8 H 3.407754 2.481400 0.000000 9 H 2.156680 4.306325 4.979346 0.000000 10 H 1.089290 2.486484 4.305217 2.481932 0.000000 11 O 5.051043 5.730042 3.949699 4.956975 6.106910 12 S 4.880115 6.098013 4.908669 4.161271 5.811421 13 O 4.646595 5.833563 4.995175 4.059021 5.454399 14 C 4.300024 4.671955 2.726533 4.679048 5.389205 15 H 4.837892 4.740272 2.438295 5.550679 5.905644 16 H 4.824337 5.245477 3.325973 5.054816 5.895977 17 C 3.794546 5.374147 4.649816 2.743486 4.673200 18 H 4.440654 5.900786 4.971656 3.451316 5.332453 19 H 4.045803 5.904850 5.548638 2.421739 4.734434 11 12 13 14 15 11 O 0.000000 12 S 1.675782 0.000000 13 O 2.618648 1.458066 0.000000 14 C 1.436867 2.740324 3.495283 0.000000 15 H 2.006517 3.517378 4.050783 1.109449 0.000000 16 H 2.036933 3.279302 4.316283 1.109783 1.809832 17 C 2.656369 1.841673 2.653371 2.867435 3.926730 18 H 2.848688 2.436765 3.578139 2.938671 4.043785 19 H 3.642502 2.446976 2.954101 3.960397 5.002269 16 17 18 19 16 H 0.000000 17 C 3.088890 0.000000 18 H 2.745326 1.104449 0.000000 19 H 4.173278 1.103155 1.767900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9252392 0.8093340 0.6749062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2193014648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000539 -0.000158 -0.000330 Rot= 1.000000 0.000235 -0.000080 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766413927600E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=7.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205623 0.000081101 0.000229084 2 6 -0.000091395 -0.000137280 -0.000166154 3 6 0.000025578 -0.000154814 -0.000320787 4 6 -0.000085431 -0.000141479 -0.000211220 5 6 -0.000225013 0.000060813 0.000145482 6 6 -0.000323631 0.000126568 0.000411804 7 1 -0.000014359 0.000014488 0.000037372 8 1 -0.000003090 -0.000021003 -0.000023890 9 1 -0.000022056 0.000013335 0.000022191 10 1 -0.000016581 0.000042145 0.000066214 11 8 0.000105813 0.000085279 0.000726367 12 16 0.000376000 -0.000023660 0.000263035 13 8 0.000517076 0.000549597 -0.000196287 14 6 0.000053405 -0.000044742 -0.000475326 15 1 0.000047714 -0.000123704 -0.000019034 16 1 -0.000037876 -0.000002881 -0.000174737 17 6 -0.000074714 -0.000260229 -0.000248473 18 1 -0.000016518 -0.000048730 -0.000020003 19 1 -0.000009297 -0.000014801 -0.000045636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726367 RMS 0.000210188 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 = 0.000000092 at pt 47 Maximum DWI gradient std dev = 0.061004838 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28124 NET REACTION COORDINATE UP TO THIS POINT = 9.82321 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964497 0.239011 -0.583681 2 6 0 -1.932399 1.176832 -0.511345 3 6 0 -0.716768 0.841122 0.099039 4 6 0 -0.539276 -0.447396 0.641930 5 6 0 -1.578201 -1.386777 0.560724 6 6 0 -2.785091 -1.042473 -0.050504 7 1 0 -3.905461 0.501905 -1.063356 8 1 0 -2.071769 2.168656 -0.939736 9 1 0 -1.439382 -2.388064 0.963791 10 1 0 -3.587387 -1.776115 -0.118304 11 8 0 1.699341 1.305778 -0.100596 12 16 0 2.054960 -0.328663 -0.011317 13 8 0 1.731953 -1.052880 -1.234934 14 6 0 0.394955 1.844935 0.167017 15 1 0 0.291628 2.650428 -0.589091 16 1 0 0.465947 2.297947 1.177867 17 6 0 0.778529 -0.798686 1.229247 18 1 0 0.971629 -0.249734 2.168199 19 1 0 0.868965 -1.871329 1.471005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396412 0.000000 3 C 2.425064 1.401082 0.000000 4 C 2.802673 2.430833 1.409437 0.000000 5 C 2.423772 2.801229 2.432850 1.402995 0.000000 6 C 1.399523 2.421729 2.801474 2.424307 1.395969 7 H 1.088400 2.157132 3.410865 3.891063 3.408944 8 H 2.155752 1.089338 2.162736 3.419639 3.890513 9 H 3.409130 3.889418 3.420177 2.163325 1.088259 10 H 2.159931 3.407839 3.890710 3.410928 2.156268 11 O 4.808613 3.657168 2.468470 2.938771 4.292957 12 S 5.083778 4.291337 3.010490 2.677852 3.827100 13 O 4.914240 4.350020 3.370899 3.007941 3.780607 14 C 3.798481 2.514580 1.499396 2.520538 3.806877 15 H 4.051828 2.669049 2.182653 3.435452 4.595363 16 H 4.371523 3.140446 2.164491 2.972308 4.258709 17 C 4.286464 3.779082 2.490432 1.484910 2.519316 18 H 4.827505 4.201003 2.884800 2.156711 3.221564 19 H 4.834325 4.590058 3.428444 2.167508 2.655564 6 7 8 9 10 6 C 0.000000 7 H 2.160139 0.000000 8 H 3.407479 2.481082 0.000000 9 H 2.156465 4.306134 4.978656 0.000000 10 H 1.089269 2.486699 4.305005 2.481801 0.000000 11 O 5.062305 5.743425 3.958533 4.962758 6.119467 12 S 4.892561 6.109276 4.912072 4.171617 5.826031 13 O 4.669761 5.850405 4.993369 4.083438 5.483184 14 C 4.300829 4.670238 2.722944 4.681658 5.390033 15 H 4.836713 4.738843 2.437355 5.549255 5.904463 16 H 4.820430 5.230493 3.307713 5.063082 5.891312 17 C 3.794283 5.374694 4.651215 2.741481 4.672525 18 H 4.434414 5.898637 4.976961 3.440353 5.323773 19 H 4.044022 5.903420 5.548068 2.419245 4.732234 11 12 13 14 15 11 O 0.000000 12 S 1.675063 0.000000 13 O 2.617452 1.458102 0.000000 14 C 1.436569 2.740794 3.485737 0.000000 15 H 2.007080 3.509722 4.025685 1.109592 0.000000 16 H 2.034730 3.292143 4.318845 1.109990 1.810186 17 C 2.654269 1.840977 2.654396 2.874751 3.929353 18 H 2.845455 2.435186 3.578331 2.953798 4.059063 19 H 3.640530 2.446156 2.955793 3.966823 5.002359 16 17 18 19 16 H 0.000000 17 C 3.112793 0.000000 18 H 2.779775 1.104657 0.000000 19 H 4.198954 1.103263 1.768103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9314783 0.8061614 0.6726355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1102780817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000523 -0.000168 -0.000357 Rot= 1.000000 0.000238 -0.000079 0.000053 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) = -0.767584747502E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.66D-04 Max=7.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.17D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.34D-09 Max=6.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166722 0.000073515 0.000194691 2 6 -0.000082057 -0.000118326 -0.000134664 3 6 0.000022246 -0.000127985 -0.000265122 4 6 -0.000076097 -0.000123333 -0.000175508 5 6 -0.000187813 0.000057896 0.000125331 6 6 -0.000267723 0.000111110 0.000348353 7 1 -0.000010607 0.000012794 0.000031595 8 1 -0.000003197 -0.000018501 -0.000019305 9 1 -0.000018093 0.000012659 0.000018806 10 1 -0.000010551 0.000038355 0.000055682 11 8 0.000040697 0.000083329 0.000631954 12 16 0.000311687 -0.000021771 0.000216570 13 8 0.000447802 0.000474756 -0.000155293 14 6 0.000065100 -0.000034194 -0.000418377 15 1 0.000048178 -0.000124517 -0.000002429 16 1 -0.000028887 -0.000012088 -0.000174774 17 6 -0.000062100 -0.000228669 -0.000215881 18 1 -0.000014084 -0.000045095 -0.000020108 19 1 -0.000007780 -0.000009934 -0.000041521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631954 RMS 0.000180437 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 = 0.000000090 at pt 63 Maximum DWI gradient std dev = 0.074277167 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28124 NET REACTION COORDINATE UP TO THIS POINT = 10.10445 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970800 0.240846 -0.577554 2 6 0 -1.934101 1.174145 -0.515476 3 6 0 -0.716309 0.836702 0.090308 4 6 0 -0.540776 -0.450508 0.636389 5 6 0 -1.584440 -1.385739 0.564989 6 6 0 -2.793914 -1.038943 -0.039451 7 1 0 -3.913511 0.505917 -1.052572 8 1 0 -2.071863 2.164673 -0.947454 9 1 0 -1.447432 -2.385886 0.971543 10 1 0 -3.600102 -1.769063 -0.098125 11 8 0 1.704277 1.305895 -0.086156 12 16 0 2.058913 -0.328642 -0.008188 13 8 0 1.742526 -1.042070 -1.239898 14 6 0 0.393804 1.842876 0.152997 15 1 0 0.296400 2.634684 -0.618414 16 1 0 0.451119 2.313799 1.156733 17 6 0 0.776527 -0.806243 1.222274 18 1 0 0.967078 -0.263887 2.165809 19 1 0 0.865517 -1.880694 1.456934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396298 0.000000 3 C 2.425658 1.401377 0.000000 4 C 2.802971 2.430564 1.409228 0.000000 5 C 2.423464 2.800477 2.432739 1.403207 0.000000 6 C 1.399537 2.421495 2.802021 2.424798 1.395866 7 H 1.088397 2.157097 3.411407 3.891360 3.408730 8 H 2.155464 1.089371 2.162864 3.419350 3.889793 9 H 3.408823 3.888688 3.419969 2.163341 1.088279 10 H 2.160002 3.407671 3.891244 3.411389 2.156282 11 O 4.819973 3.665987 2.471946 2.940626 4.299365 12 S 5.093772 4.296495 3.011575 2.681178 3.836666 13 O 4.929505 4.353617 3.368250 3.013946 3.800583 14 C 3.797469 2.512608 1.499556 2.523236 3.808825 15 H 4.050522 2.668127 2.181882 3.434211 4.593670 16 H 4.360553 3.127997 2.163785 2.982617 4.263829 17 C 4.286984 3.780107 2.491821 1.484956 2.518333 18 H 4.825731 4.204053 2.890120 2.155824 3.214252 19 H 4.832950 4.589150 3.428423 2.167115 2.653834 6 7 8 9 10 6 C 0.000000 7 H 2.160210 0.000000 8 H 3.407196 2.480764 0.000000 9 H 2.156242 4.305940 4.977956 0.000000 10 H 1.089247 2.486912 4.304783 2.481663 0.000000 11 O 5.072885 5.756168 3.967185 4.968022 6.131227 12 S 4.904634 6.120219 4.915501 4.181696 5.840150 13 O 4.692587 5.867036 4.991822 4.107572 5.511429 14 C 4.301566 4.668386 2.719202 4.684293 5.390776 15 H 4.835367 4.737457 2.436769 5.547526 5.903086 16 H 4.816843 5.215311 3.288659 5.072063 5.887005 17 C 3.793961 5.375234 4.652674 2.739366 4.671762 18 H 4.428198 5.896671 4.982516 3.429141 5.315081 19 H 4.042171 5.901919 5.547456 2.416724 4.729950 11 12 13 14 15 11 O 0.000000 12 S 1.674383 0.000000 13 O 2.616396 1.458146 0.000000 14 C 1.436273 2.741178 3.475935 0.000000 15 H 2.007759 3.501447 3.999506 1.109740 0.000000 16 H 2.032497 3.305228 4.321276 1.110198 1.810540 17 C 2.652138 1.840286 2.655383 2.882302 3.931747 18 H 2.842363 2.433632 3.578510 2.969597 4.074730 19 H 3.638543 2.445331 2.957253 3.973379 5.001960 16 17 18 19 16 H 0.000000 17 C 3.137650 0.000000 18 H 2.815832 1.104862 0.000000 19 H 4.225590 1.103372 1.768300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9376357 0.8030936 0.6704248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0045647289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000505 -0.000176 -0.000388 Rot= 1.000000 0.000243 -0.000079 0.000054 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) = -0.768585237655E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.63D-04 Max=7.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.29D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.11D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.15D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133452 0.000066193 0.000165344 2 6 -0.000073426 -0.000100893 -0.000105950 3 6 0.000020264 -0.000102351 -0.000217094 4 6 -0.000066251 -0.000106345 -0.000144839 5 6 -0.000153200 0.000053556 0.000104405 6 6 -0.000217376 0.000095085 0.000290571 7 1 -0.000007355 0.000011201 0.000026867 8 1 -0.000003342 -0.000015998 -0.000015148 9 1 -0.000014383 0.000011645 0.000015428 10 1 -0.000005536 0.000034246 0.000046132 11 8 -0.000016213 0.000084122 0.000549075 12 16 0.000254426 -0.000021924 0.000176583 13 8 0.000378354 0.000408526 -0.000119007 14 6 0.000077899 -0.000023092 -0.000367945 15 1 0.000049284 -0.000127634 0.000015156 16 1 -0.000020367 -0.000022198 -0.000177791 17 6 -0.000050895 -0.000197627 -0.000184467 18 1 -0.000012021 -0.000041163 -0.000020148 19 1 -0.000006410 -0.000005350 -0.000037174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549075 RMS 0.000154269 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 = 0.000000089 at pt 82 Maximum DWI gradient std dev = 0.092627776 at pt 142 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28124 NET REACTION COORDINATE UP TO THIS POINT = 10.38569 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976920 0.242736 -0.571422 2 6 0 -1.935854 1.171583 -0.519261 3 6 0 -0.715879 0.832364 0.081830 4 6 0 -0.542220 -0.453549 0.630996 5 6 0 -1.590456 -1.384671 0.569163 6 6 0 -2.802380 -1.035431 -0.028669 7 1 0 -3.921313 0.509967 -1.041860 8 1 0 -2.072130 2.160879 -0.954601 9 1 0 -1.455163 -2.383703 0.979077 10 1 0 -3.612230 -1.762107 -0.078571 11 8 0 1.708824 1.305917 -0.071454 12 16 0 2.062748 -0.328640 -0.005072 13 8 0 1.752900 -1.031222 -1.244721 14 6 0 0.392784 1.840749 0.138380 15 1 0 0.301708 2.617758 -0.648910 16 1 0 0.436459 2.330525 1.133977 17 6 0 0.774595 -0.813896 1.215290 18 1 0 0.962698 -0.278392 2.163456 19 1 0 0.862109 -1.890160 1.442600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396172 0.000000 3 C 2.426253 1.401684 0.000000 4 C 2.803281 2.430300 1.409011 0.000000 5 C 2.423152 2.799714 2.432616 1.403429 0.000000 6 C 1.399555 2.421251 2.802561 2.425298 1.395754 7 H 1.088395 2.157057 3.411953 3.891669 3.408510 8 H 2.155167 1.089403 2.162997 3.419060 3.889060 9 H 3.408514 3.887947 3.419748 2.163358 1.088300 10 H 2.160073 3.407489 3.891768 3.411858 2.156290 11 O 4.830788 3.674541 2.475265 2.942168 4.305218 12 S 5.103477 4.301613 3.012682 2.684407 3.845888 13 O 4.944440 4.357240 3.365644 3.019866 3.820096 14 C 3.796363 2.510544 1.499725 2.526006 3.810794 15 H 4.049214 2.667380 2.181078 3.432681 4.591669 16 H 4.349529 3.115158 2.163188 2.993638 4.269670 17 C 4.287502 3.781181 2.493274 1.485009 2.517287 18 H 4.824077 4.207256 2.895612 2.154969 3.206902 19 H 4.831528 4.588220 3.428393 2.166724 2.652072 6 7 8 9 10 6 C 0.000000 7 H 2.160283 0.000000 8 H 3.406906 2.480444 0.000000 9 H 2.156011 4.305741 4.977246 0.000000 10 H 1.089223 2.487123 4.304551 2.481520 0.000000 11 O 5.082784 5.768333 3.975741 4.972697 6.142185 12 S 4.916257 6.130839 4.918997 4.191364 5.853684 13 O 4.714804 5.883291 4.990443 4.131119 5.538837 14 C 4.302254 4.666411 2.715307 4.686968 5.391455 15 H 4.833824 4.736148 2.436656 5.545408 5.901476 16 H 4.813676 5.199892 3.268632 5.081945 5.883179 17 C 3.793582 5.375769 4.654198 2.737135 4.670912 18 H 4.422028 5.894839 4.988236 3.417768 5.306417 19 H 4.040256 5.900363 5.546823 2.414164 4.727586 11 12 13 14 15 11 O 0.000000 12 S 1.673752 0.000000 13 O 2.615476 1.458203 0.000000 14 C 1.435979 2.741461 3.465703 0.000000 15 H 2.008571 3.492428 3.971901 1.109894 0.000000 16 H 2.030221 3.318646 4.323489 1.110406 1.810897 17 C 2.649925 1.839592 2.656306 2.890096 3.933842 18 H 2.839290 2.432109 3.578665 2.986050 4.090721 19 H 3.636508 2.444511 2.958543 3.980067 5.000979 16 17 18 19 16 H 0.000000 17 C 3.163594 0.000000 18 H 2.853630 1.105064 0.000000 19 H 4.253305 1.103482 1.768487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437142 0.8001543 0.6682886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9036111675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000485 -0.000183 -0.000424 Rot= 1.000000 0.000250 -0.000079 0.000054 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) = -0.769434505572E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.83D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.60D-04 Max=7.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.74D-07 Max=3.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105252 0.000059265 0.000140022 2 6 -0.000065026 -0.000085263 -0.000080911 3 6 0.000019594 -0.000078258 -0.000176170 4 6 -0.000056406 -0.000090724 -0.000118644 5 6 -0.000122474 0.000048440 0.000084612 6 6 -0.000173324 0.000079425 0.000239489 7 1 -0.000004574 0.000009718 0.000022938 8 1 -0.000003413 -0.000013593 -0.000011549 9 1 -0.000011109 0.000010420 0.000012324 10 1 -0.000001619 0.000030011 0.000037717 11 8 -0.000067093 0.000087829 0.000476777 12 16 0.000204668 -0.000022964 0.000142495 13 8 0.000312204 0.000351047 -0.000088224 14 6 0.000091643 -0.000011717 -0.000323144 15 1 0.000050986 -0.000133128 0.000034270 16 1 -0.000012160 -0.000033651 -0.000183861 17 6 -0.000041192 -0.000168428 -0.000155240 18 1 -0.000010272 -0.000037150 -0.000020055 19 1 -0.000005180 -0.000001278 -0.000032845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476777 RMS 0.000132096 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 = 0.000000099 at pt 93 Maximum DWI gradient std dev = 0.117785952 at pt 189 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28123 NET REACTION COORDINATE UP TO THIS POINT = 10.66692 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982838 0.244665 -0.565268 2 6 0 -1.937656 1.169162 -0.522657 3 6 0 -0.715460 0.828125 0.073611 4 6 0 -0.543579 -0.456503 0.625757 5 6 0 -1.596186 -1.383602 0.573185 6 6 0 -2.810433 -1.031986 -0.018223 7 1 0 -3.928867 0.514038 -1.031172 8 1 0 -2.072595 2.157309 -0.961090 9 1 0 -1.462482 -2.381559 0.986286 10 1 0 -3.623690 -1.755339 -0.059772 11 8 0 1.713006 1.305843 -0.056422 12 16 0 2.066445 -0.328680 -0.001966 13 8 0 1.762887 -1.020292 -1.249399 14 6 0 0.391941 1.838539 0.123075 15 1 0 0.307656 2.599452 -0.680746 16 1 0 0.421995 2.348243 1.109360 17 6 0 0.772747 -0.821589 1.208360 18 1 0 0.958490 -0.293116 2.161158 19 1 0 0.858753 -1.899644 1.428156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396035 0.000000 3 C 2.426849 1.402001 0.000000 4 C 2.803598 2.430040 1.408785 0.000000 5 C 2.422835 2.798942 2.432486 1.403659 0.000000 6 C 1.399578 2.421000 2.803098 2.425802 1.395633 7 H 1.088393 2.157010 3.412504 3.891984 3.408284 8 H 2.154861 1.089435 2.163136 3.418770 3.888318 9 H 3.408203 3.887199 3.419516 2.163378 1.088323 10 H 2.160146 3.407297 3.892285 3.412332 2.156292 11 O 4.841071 3.682851 2.478420 2.943366 4.310483 12 S 5.112855 4.306678 3.013785 2.687490 3.854676 13 O 4.958836 4.360720 3.362916 3.025534 3.838903 14 C 3.795179 2.508398 1.499906 2.528854 3.812799 15 H 4.047926 2.666861 2.180234 3.430803 4.589300 16 H 4.338468 3.101881 2.162715 3.005462 4.276354 17 C 4.288015 3.782300 2.494789 1.485068 2.516178 18 H 4.822517 4.210556 2.901231 2.154150 3.199561 19 H 4.830075 4.587281 3.428362 2.166342 2.650284 6 7 8 9 10 6 C 0.000000 7 H 2.160359 0.000000 8 H 3.406612 2.480120 0.000000 9 H 2.155773 4.305540 4.976528 0.000000 10 H 1.089198 2.487332 4.304310 2.481372 0.000000 11 O 5.091993 5.779950 3.984243 4.976735 6.152330 12 S 4.927356 6.141108 4.922572 4.200509 5.866543 13 O 4.736157 5.898971 4.989108 4.153834 5.565134 14 C 4.302915 4.664329 2.711267 4.689695 5.392094 15 H 4.832055 4.734963 2.437146 5.542820 5.899601 16 H 4.811026 5.184224 3.247491 5.092880 5.879950 17 C 3.793145 5.376298 4.655784 2.734789 4.669979 18 H 4.415927 5.893108 4.994046 3.406321 5.297830 19 H 4.038288 5.898768 5.546186 2.411561 4.725151 11 12 13 14 15 11 O 0.000000 12 S 1.673185 0.000000 13 O 2.614687 1.458274 0.000000 14 C 1.435686 2.741612 3.454865 0.000000 15 H 2.009530 3.482533 3.942539 1.110054 0.000000 16 H 2.027894 3.332443 4.325363 1.110613 1.811259 17 C 2.647589 1.838887 2.657149 2.898126 3.935550 18 H 2.836128 2.430624 3.578789 3.003117 4.106939 19 H 3.634401 2.443706 2.959733 3.986874 4.999304 16 17 18 19 16 H 0.000000 17 C 3.190715 0.000000 18 H 2.893248 1.105263 0.000000 19 H 4.282165 1.103590 1.768664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9497097 0.7973666 0.6662446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8089099064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000461 -0.000189 -0.000463 Rot= 1.000000 0.000260 -0.000078 0.000053 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) = -0.770152846090E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=7.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.36D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.74D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.10D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-09 Max=5.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081846 0.000052744 0.000118156 2 6 -0.000056592 -0.000071650 -0.000060134 3 6 0.000020094 -0.000055962 -0.000142089 4 6 -0.000047112 -0.000076854 -0.000096569 5 6 -0.000096432 0.000043158 0.000067415 6 6 -0.000136250 0.000065147 0.000195875 7 1 -0.000002264 0.000008357 0.000019631 8 1 -0.000003346 -0.000011388 -0.000008589 9 1 -0.000008389 0.000009130 0.000009683 10 1 0.000001189 0.000025871 0.000030562 11 8 -0.000113225 0.000094214 0.000414150 12 16 0.000162646 -0.000024136 0.000113620 13 8 0.000252630 0.000302655 -0.000062971 14 6 0.000105838 -0.000000418 -0.000283404 15 1 0.000053135 -0.000140758 0.000055159 16 1 -0.000004149 -0.000046722 -0.000192729 17 6 -0.000033029 -0.000142242 -0.000129185 18 1 -0.000008799 -0.000033273 -0.000019809 19 1 -0.000004099 0.000002125 -0.000028773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414150 RMS 0.000114364 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 = 0.000000117 at pt 17 Maximum DWI gradient std dev = 0.151158810 at pt 188 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 10.94814 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988525 0.246615 -0.559103 2 6 0 -1.939488 1.166892 -0.525646 3 6 0 -0.715031 0.824000 0.065665 4 6 0 -0.544834 -0.459356 0.620692 5 6 0 -1.601588 -1.382549 0.577030 6 6 0 -2.818030 -1.028647 -0.008165 7 1 0 -3.936146 0.518105 -1.020518 8 1 0 -2.073247 2.153985 -0.966885 9 1 0 -1.469338 -2.379482 0.993125 10 1 0 -3.634428 -1.748826 -0.041824 11 8 0 1.716825 1.305678 -0.041023 12 16 0 2.069984 -0.328775 0.001130 13 8 0 1.772330 -1.009237 -1.253939 14 6 0 0.391322 1.836217 0.107038 15 1 0 0.314336 2.579601 -0.713962 16 1 0 0.407788 2.366973 1.082712 17 6 0 0.770994 -0.829273 1.201543 18 1 0 0.954465 -0.307941 2.158931 19 1 0 0.855465 -1.909079 1.413738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395890 0.000000 3 C 2.427444 1.402326 0.000000 4 C 2.803915 2.429780 1.408555 0.000000 5 C 2.422513 2.798164 2.432353 1.403895 0.000000 6 C 1.399605 2.420746 2.803633 2.426308 1.395504 7 H 1.088391 2.156958 3.413056 3.892300 3.408050 8 H 2.154548 1.089465 2.163277 3.418479 3.887571 9 H 3.407892 3.886447 3.419277 2.163399 1.088347 10 H 2.160221 3.407098 3.892797 3.412807 2.156288 11 O 4.850808 3.690900 2.481394 2.944200 4.315138 12 S 5.121860 4.311656 3.014857 2.690387 3.862971 13 O 4.972494 4.363890 3.359922 3.030819 3.856829 14 C 3.793935 2.506184 1.500103 2.531775 3.814844 15 H 4.046690 2.666633 2.179345 3.428518 4.586508 16 H 4.327404 3.088157 2.162377 3.018127 4.283950 17 C 4.288519 3.783460 2.496358 1.485137 2.515010 18 H 4.821039 4.213911 2.906935 2.153370 3.192272 19 H 4.828601 4.586346 3.428335 2.165977 2.648476 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.406315 2.479793 0.000000 9 H 2.155530 4.305335 4.975807 0.000000 10 H 1.089173 2.487539 4.304063 2.481221 0.000000 11 O 5.100496 5.791007 3.992680 4.980110 6.161648 12 S 4.937873 6.150981 4.926207 4.209068 5.878665 13 O 4.756441 5.913878 4.987668 4.175557 5.590102 14 C 4.303563 4.662165 2.707100 4.692474 5.392713 15 H 4.830043 4.733956 2.438375 5.539687 5.897439 16 H 4.808966 5.168332 3.225174 5.104945 5.877406 17 C 3.792656 5.376816 4.657426 2.732338 4.668970 18 H 4.409926 5.891462 4.999884 3.394879 5.289368 19 H 4.036278 5.897149 5.545557 2.408922 4.722656 11 12 13 14 15 11 O 0.000000 12 S 1.672703 0.000000 13 O 2.614016 1.458364 0.000000 14 C 1.435392 2.741589 3.443261 0.000000 15 H 2.010647 3.471643 3.911148 1.110219 0.000000 16 H 2.025514 3.346607 4.326743 1.110817 1.811623 17 C 2.645105 1.838168 2.657903 2.906360 3.936765 18 H 2.832800 2.429181 3.578883 3.020729 4.123248 19 H 3.632207 2.442924 2.960888 3.993762 4.996816 16 17 18 19 16 H 0.000000 17 C 3.219011 0.000000 18 H 2.934667 1.105460 0.000000 19 H 4.312148 1.103695 1.768829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9556141 0.7947494 0.6643108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7218261523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000434 -0.000197 -0.000504 Rot= 1.000000 0.000271 -0.000077 0.000053 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) = -0.770761515993E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.54D-04 Max=7.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.11D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.73D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.96D-08 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.08D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.06D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063029 0.000046947 0.000099570 2 6 -0.000048453 -0.000060231 -0.000043872 3 6 0.000021670 -0.000035899 -0.000114563 4 6 -0.000038774 -0.000064901 -0.000078489 5 6 -0.000075629 0.000038155 0.000053597 6 6 -0.000106387 0.000052945 0.000160272 7 1 -0.000000445 0.000007146 0.000016856 8 1 -0.000003128 -0.000009472 -0.000006295 9 1 -0.000006266 0.000007921 0.000007586 10 1 0.000002961 0.000022055 0.000024729 11 8 -0.000154964 0.000102675 0.000360355 12 16 0.000128648 -0.000024829 0.000089873 13 8 0.000202185 0.000263276 -0.000043189 14 6 0.000119688 0.000010370 -0.000248619 15 1 0.000055463 -0.000149864 0.000077565 16 1 0.000003679 -0.000061327 -0.000203652 17 6 -0.000026437 -0.000120011 -0.000107121 18 1 -0.000007589 -0.000029741 -0.000019438 19 1 -0.000003194 0.000004787 -0.000025163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360355 RMS 0.000101365 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 = 0.000000138 at pt 19 Maximum DWI gradient std dev = 0.192869780 at pt 139 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 11.22936 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993955 0.248571 -0.552957 2 6 0 -1.941317 1.164775 -0.528237 3 6 0 -0.714580 0.819995 0.058003 4 6 0 -0.545978 -0.462106 0.615823 5 6 0 -1.606652 -1.381523 0.580703 6 6 0 -2.825158 -1.025432 0.001482 7 1 0 -3.943117 0.522143 -1.009947 8 1 0 -2.074045 2.150908 -0.972000 9 1 0 -1.475729 -2.377481 0.999605 10 1 0 -3.644438 -1.742601 -0.024763 11 8 0 1.720263 1.305430 -0.025270 12 16 0 2.073356 -0.328930 0.004212 13 8 0 1.781135 -0.998018 -1.258355 14 6 0 0.390968 1.833740 0.090292 15 1 0 0.321812 2.558104 -0.748441 16 1 0 0.393929 2.386612 1.053969 17 6 0 0.769346 -0.836917 1.194877 18 1 0 0.950630 -0.322785 2.156790 19 1 0 0.852261 -1.918418 1.399438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395739 0.000000 3 C 2.428034 1.402654 0.000000 4 C 2.804229 2.429524 1.408322 0.000000 5 C 2.422189 2.797388 2.432218 1.404133 0.000000 6 C 1.399635 2.420492 2.804164 2.426811 1.395369 7 H 1.088389 2.156901 3.413603 3.892612 3.407812 8 H 2.154233 1.089496 2.163419 3.418188 3.886825 9 H 3.407581 3.885698 3.419037 2.163420 1.088372 10 H 2.160296 3.406896 3.893304 3.413279 2.156279 11 O 4.859964 3.698639 2.484157 2.944661 4.319176 12 S 5.130457 4.316510 3.015876 2.693086 3.870756 13 O 4.985284 4.366623 3.356570 3.035655 3.873799 14 C 3.792655 2.503926 1.500319 2.534750 3.816923 15 H 4.045549 2.666760 2.178413 3.425776 4.583258 16 H 4.316386 3.074026 2.162181 3.031598 4.292452 17 C 4.289014 3.784651 2.497973 1.485215 2.513796 18 H 4.819640 4.217293 2.912692 2.152632 3.185069 19 H 4.827117 4.585421 3.428314 2.165633 2.646665 6 7 8 9 10 6 C 0.000000 7 H 2.160512 0.000000 8 H 3.406020 2.479464 0.000000 9 H 2.155283 4.305128 4.975089 0.000000 10 H 1.089146 2.487742 4.303812 2.481068 0.000000 11 O 5.108276 5.801465 4.000988 4.982827 6.170130 12 S 4.947784 6.160422 4.929860 4.217034 5.890032 13 O 4.775550 5.927872 4.985995 4.196245 5.613644 14 C 4.304209 4.659947 2.702841 4.695294 5.393324 15 H 4.827787 4.733195 2.440475 5.535956 5.894990 16 H 4.807524 5.152277 3.201719 5.118120 5.875582 17 C 3.792122 5.377323 4.659112 2.729804 4.667898 18 H 4.404048 5.889897 5.005711 3.383500 5.281070 19 H 4.034242 5.895517 5.544943 2.406271 4.720123 11 12 13 14 15 11 O 0.000000 12 S 1.672327 0.000000 13 O 2.613442 1.458474 0.000000 14 C 1.435092 2.741347 3.430782 0.000000 15 H 2.011923 3.459676 3.877581 1.110386 0.000000 16 H 2.023085 3.361047 4.327459 1.111013 1.811986 17 C 2.642470 1.837438 2.658575 2.914735 3.937376 18 H 2.829276 2.427786 3.578952 3.038788 4.139480 19 H 3.629933 2.442171 2.962062 4.000667 4.993396 16 17 18 19 16 H 0.000000 17 C 3.248373 0.000000 18 H 2.977744 1.105654 0.000000 19 H 4.343120 1.103796 1.768983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614221 0.7923118 0.6625000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6432955234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000405 -0.000206 -0.000544 Rot= 1.000000 0.000283 -0.000076 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771282107484E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.51D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.04D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=7.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.72D-07 Max=3.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.90D-08 Max=1.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.05D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.98D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048677 0.000041945 0.000084438 2 6 -0.000040917 -0.000050927 -0.000031744 3 6 0.000023876 -0.000018401 -0.000093429 4 6 -0.000031753 -0.000055207 -0.000064278 5 6 -0.000059828 0.000033822 0.000043307 6 6 -0.000083711 0.000043376 0.000132578 7 1 0.000000855 0.000006126 0.000014579 8 1 -0.000002806 -0.000007900 -0.000004597 9 1 -0.000004715 0.000006882 0.000006031 10 1 0.000003879 0.000018765 0.000020203 11 8 -0.000191845 0.000112116 0.000314735 12 16 0.000102528 -0.000024887 0.000071146 13 8 0.000162492 0.000232663 -0.000028189 14 6 0.000132268 0.000020156 -0.000219245 15 1 0.000057595 -0.000159315 0.000100569 16 1 0.000011242 -0.000076948 -0.000215331 17 6 -0.000021371 -0.000102279 -0.000089559 18 1 -0.000006637 -0.000026729 -0.000019027 19 1 -0.000002477 0.000006742 -0.000022186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314735 RMS 0.000092944 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.240579302 at pt 274 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28121 NET REACTION COORDINATE UP TO THIS POINT = 11.51057 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999117 0.250530 -0.546855 2 6 0 -1.943118 1.162808 -0.530462 3 6 0 -0.714102 0.816104 0.050632 4 6 0 -0.547016 -0.464759 0.611157 5 6 0 -1.611402 -1.380521 0.584229 6 6 0 -2.831839 -1.022335 0.010730 7 1 0 -3.949762 0.526149 -0.999508 8 1 0 -2.074937 2.148073 -0.976490 9 1 0 -1.481701 -2.375553 1.005770 10 1 0 -3.653767 -1.736650 -0.008561 11 8 0 1.723282 1.305113 -0.009234 12 16 0 2.076568 -0.329136 0.007279 13 8 0 1.789313 -0.986618 -1.262655 14 6 0 0.390903 1.831055 0.072914 15 1 0 0.330100 2.534941 -0.783924 16 1 0 0.380520 2.406934 1.023187 17 6 0 0.767800 -0.844505 1.188373 18 1 0 0.946979 -0.337616 2.154735 19 1 0 0.849149 -1.927642 1.385282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395585 0.000000 3 C 2.428613 1.402980 0.000000 4 C 2.804537 2.429273 1.408090 0.000000 5 C 2.421865 2.796622 2.432084 1.404373 0.000000 6 C 1.399667 2.420241 2.804686 2.427307 1.395229 7 H 1.088387 2.156840 3.414141 3.892919 3.407571 8 H 2.153919 1.089525 2.163560 3.417902 3.886088 9 H 3.407272 3.884960 3.418796 2.163443 1.088397 10 H 2.160372 3.406693 3.893801 3.413745 2.156265 11 O 4.868495 3.705998 2.486676 2.944755 4.322608 12 S 5.138644 4.321219 3.016835 2.695599 3.878067 13 O 4.997196 4.368888 3.352853 3.040056 3.889859 14 C 3.791361 2.501654 1.500553 2.537747 3.819017 15 H 4.044555 2.667304 2.177439 3.422540 4.579532 16 H 4.305469 3.059570 2.162128 3.045770 4.301773 17 C 4.289497 3.785865 2.499622 1.485304 2.512550 18 H 4.818317 4.220689 2.918477 2.151934 3.177964 19 H 4.825634 4.584508 3.428293 2.165312 2.644870 6 7 8 9 10 6 C 0.000000 7 H 2.160587 0.000000 8 H 3.405729 2.479140 0.000000 9 H 2.155035 4.304920 4.974381 0.000000 10 H 1.089120 2.487940 4.303564 2.480914 0.000000 11 O 5.115324 5.811270 4.009069 4.984922 6.177780 12 S 4.957116 6.169423 4.933493 4.224462 5.900685 13 O 4.793520 5.940934 4.984035 4.215972 5.635816 14 C 4.304855 4.657708 2.698540 4.698129 5.393933 15 H 4.825303 4.732752 2.443553 5.531598 5.892272 16 H 4.806684 5.136146 3.177261 5.132285 5.874458 17 C 3.791553 5.377816 4.660827 2.727216 4.666779 18 H 4.398303 5.888413 5.011506 3.372209 5.272950 19 H 4.032201 5.893883 5.544339 2.403646 4.717576 11 12 13 14 15 11 O 0.000000 12 S 1.672080 0.000000 13 O 2.612939 1.458605 0.000000 14 C 1.434781 2.740839 3.417393 0.000000 15 H 2.013350 3.446605 3.841857 1.110551 0.000000 16 H 2.020622 3.375607 4.327350 1.111198 1.812340 17 C 2.639709 1.836698 2.659176 2.923170 3.937282 18 H 2.825590 2.426439 3.579005 3.057177 4.155459 19 H 3.627601 2.441449 2.963276 4.007506 4.988939 16 17 18 19 16 H 0.000000 17 C 3.278586 0.000000 18 H 3.022223 1.105847 0.000000 19 H 4.374846 1.103892 1.769127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9671380 0.7900485 0.6608144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5735318189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000374 -0.000217 -0.000581 Rot= 1.000000 0.000293 -0.000075 0.000052 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) = -0.771735644914E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.72D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.48D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.97D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.71D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.84D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038491 0.000038031 0.000072967 2 6 -0.000034516 -0.000043571 -0.000022998 3 6 0.000026287 -0.000003813 -0.000078268 4 6 -0.000026179 -0.000047803 -0.000053772 5 6 -0.000048571 0.000030320 0.000036099 6 6 -0.000067541 0.000036474 0.000112269 7 1 0.000001672 0.000005336 0.000012815 8 1 -0.000002453 -0.000006665 -0.000003386 9 1 -0.000003659 0.000006053 0.000004939 10 1 0.000004178 0.000016115 0.000016881 11 8 -0.000222918 0.000121234 0.000276774 12 16 0.000083718 -0.000024371 0.000057394 13 8 0.000133908 0.000210189 -0.000017082 14 6 0.000142642 0.000028401 -0.000195972 15 1 0.000059154 -0.000167813 0.000122799 16 1 0.000018358 -0.000092693 -0.000226230 17 6 -0.000017695 -0.000089182 -0.000076586 18 1 -0.000005944 -0.000024370 -0.000018709 19 1 -0.000001952 0.000008127 -0.000019933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276774 RMS 0.000088339 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 = 0.000000174 at pt 27 Maximum DWI gradient std dev = 0.289342521 at pt 270 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 11.79179 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004033 0.252508 -0.540802 2 6 0 -1.944880 1.160994 -0.532350 3 6 0 -0.713610 0.812320 0.043543 4 6 0 -0.547970 -0.467334 0.606679 5 6 0 -1.615886 -1.379539 0.587631 6 6 0 -2.838132 -1.019328 0.019620 7 1 0 -3.956098 0.530144 -0.989210 8 1 0 -2.075884 2.145476 -0.980410 9 1 0 -1.487327 -2.373689 1.011661 10 1 0 -3.662508 -1.730922 0.006873 11 8 0 1.725837 1.304740 0.006963 12 16 0 2.079644 -0.329372 0.010341 13 8 0 1.796982 -0.975050 -1.266831 14 6 0 0.391133 1.828108 0.055016 15 1 0 0.339171 2.510169 -0.820067 16 1 0 0.367663 2.427641 0.990509 17 6 0 0.766347 -0.852045 1.182003 18 1 0 0.943485 -0.352452 2.152750 19 1 0 0.846130 -1.936762 1.371226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395430 0.000000 3 C 2.429174 1.403300 0.000000 4 C 2.804840 2.429032 1.407861 0.000000 5 C 2.421547 2.795872 2.431950 1.404609 0.000000 6 C 1.399700 2.419995 2.805192 2.427793 1.395089 7 H 1.088384 2.156778 3.414664 3.893220 3.407332 8 H 2.153612 1.089552 2.163695 3.417623 3.885367 9 H 3.406970 3.884238 3.418558 2.163468 1.088422 10 H 2.160447 3.406492 3.894281 3.414202 2.156250 11 O 4.876362 3.712907 2.488918 2.944503 4.325464 12 S 5.146466 4.325794 3.017752 2.697963 3.884978 13 O 5.008369 4.370775 3.348857 3.044111 3.905165 14 C 3.790075 2.499399 1.500805 2.540728 3.821100 15 H 4.043765 2.668322 2.176433 3.418793 4.575335 16 H 4.294701 3.044889 2.162212 3.060488 4.311774 17 C 4.289972 3.787094 2.501294 1.485405 2.511287 18 H 4.817063 4.224089 2.924279 2.151272 3.170944 19 H 4.824159 4.583605 3.428263 2.165010 2.643113 6 7 8 9 10 6 C 0.000000 7 H 2.160659 0.000000 8 H 3.405446 2.478826 0.000000 9 H 2.154788 4.304713 4.973690 0.000000 10 H 1.089094 2.488131 4.303321 2.480758 0.000000 11 O 5.121647 5.820373 4.016817 4.986449 6.184619 12 S 4.965949 6.178030 4.937091 4.231448 5.910725 13 O 4.810531 5.953202 4.981848 4.234903 5.656828 14 C 4.305497 4.655485 2.694254 4.700945 5.394537 15 H 4.822621 4.732699 2.447693 5.526607 5.889323 16 H 4.806386 5.120029 3.151993 5.147252 5.873966 17 C 3.790961 5.378299 4.662557 2.724604 4.665631 18 H 4.392675 5.887003 5.017262 3.361002 5.264992 19 H 4.030176 5.892256 5.543738 2.401087 4.715045 11 12 13 14 15 11 O 0.000000 12 S 1.671979 0.000000 13 O 2.612480 1.458755 0.000000 14 C 1.434453 2.740034 3.403143 0.000000 15 H 2.014914 3.432465 3.804150 1.110710 0.000000 16 H 2.018144 3.390093 4.326296 1.111368 1.812680 17 C 2.636865 1.835954 2.659724 2.931570 3.936400 18 H 2.821836 2.425140 3.579053 3.075780 4.171022 19 H 3.625249 2.440751 2.964516 4.014185 4.983369 16 17 18 19 16 H 0.000000 17 C 3.309374 0.000000 18 H 3.067782 1.106038 0.000000 19 H 4.407027 1.103985 1.769265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9727807 0.7879393 0.6592424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5119126463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= -0.000345 -0.000230 -0.000613 Rot= 1.000000 0.000302 -0.000074 0.000053 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) = -0.772141635608E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.73D-03 Max=6.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.46D-04 Max=7.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.90D-05 Max=6.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.13D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.77D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.00D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031957 0.000035434 0.000065171 2 6 -0.000029594 -0.000037905 -0.000016712 3 6 0.000028484 0.000007725 -0.000068443 4 6 -0.000022003 -0.000042540 -0.000046630 5 6 -0.000041184 0.000027663 0.000031259 6 6 -0.000056792 0.000031945 0.000098435 7 1 0.000002108 0.000004790 0.000011584 8 1 -0.000002129 -0.000005718 -0.000002533 9 1 -0.000003000 0.000005417 0.000004202 10 1 0.000004088 0.000014115 0.000014599 11 8 -0.000247465 0.000128891 0.000246036 12 16 0.000071238 -0.000023423 0.000048511 13 8 0.000115581 0.000194950 -0.000009032 14 6 0.000150209 0.000034648 -0.000179353 15 1 0.000059880 -0.000174317 0.000142898 16 1 0.000024828 -0.000107607 -0.000235074 17 6 -0.000015183 -0.000080462 -0.000067884 18 1 -0.000005502 -0.000022730 -0.000018618 19 1 -0.000001605 0.000009125 -0.000018414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247465 RMS 0.000086392 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 = 0.000000201 at pt 27 Maximum DWI gradient std dev = 0.333116235 at pt 356 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28122 NET REACTION COORDINATE UP TO THIS POINT = 12.07301 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001381 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795226 0.230909 -0.773086 2 6 0 -1.918744 1.218941 -0.479311 3 6 0 -0.773026 0.993523 0.396180 4 6 0 -0.557155 -0.356716 0.914319 5 6 0 -1.531716 -1.383482 0.545542 6 6 0 -2.594567 -1.103315 -0.243398 7 1 0 -3.660128 0.400132 -1.410408 8 1 0 -2.045437 2.226231 -0.877066 9 1 0 -1.365830 -2.385369 0.939847 10 1 0 -3.325507 -1.867202 -0.508314 11 8 0 1.736096 1.135173 -0.378158 12 16 0 2.028966 -0.279229 -0.293118 13 8 0 1.767563 -1.347400 -1.194658 14 6 0 0.144710 1.986610 0.605020 15 1 0 0.113748 2.925215 0.064696 16 1 0 0.874095 1.975181 1.408775 17 6 0 0.574866 -0.693091 1.605360 18 1 0 1.187493 0.026627 2.131354 19 1 0 0.779117 -1.711697 1.903657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353045 0.000000 3 C 2.457245 1.459440 0.000000 4 C 2.863844 2.505758 1.462263 0.000000 5 C 2.437519 2.823600 2.499614 1.462878 0.000000 6 C 1.449479 2.430074 2.850228 2.459424 1.352987 7 H 1.087598 2.137711 3.457055 3.950394 3.396639 8 H 2.134082 1.090365 2.181686 3.477882 3.913790 9 H 3.438346 3.912898 3.473312 2.184042 1.089390 10 H 2.180223 3.391769 3.939164 3.459656 2.135950 11 O 4.637514 3.657199 2.629707 3.025761 4.227936 12 S 4.874776 4.226534 3.153758 2.855159 3.821149 13 O 4.846424 4.548261 3.803324 3.291436 3.730259 14 C 3.691190 2.454166 1.368238 2.465656 3.764500 15 H 4.052565 2.708936 2.151205 3.455870 4.637201 16 H 4.611607 3.454955 2.168412 2.780415 4.220630 17 C 4.227092 3.770916 2.474590 1.368268 2.457141 18 H 4.933513 4.229171 2.790941 2.161463 3.449247 19 H 4.869764 4.641726 3.464080 2.144851 2.700398 6 7 8 9 10 6 C 0.000000 7 H 2.181212 0.000000 8 H 3.433505 2.495259 0.000000 9 H 2.133899 4.306567 5.002989 0.000000 10 H 1.089944 2.463036 4.304736 2.491184 0.000000 11 O 4.876846 5.543019 3.967280 4.873736 5.886511 12 S 4.696663 5.837436 4.818619 4.180989 5.589127 13 O 4.471314 5.706158 5.235520 3.930858 5.165328 14 C 4.215576 4.588643 2.655323 4.637676 5.304129 15 H 4.864045 4.774317 2.457147 5.581876 5.926556 16 H 4.923254 5.566664 3.716418 4.924587 6.006313 17 C 3.692085 5.312736 4.642291 2.659514 4.589015 18 H 4.606538 6.015231 4.933628 3.709026 5.560720 19 H 4.044962 5.928722 5.587289 2.446132 4.763373 11 12 13 14 15 11 O 0.000000 12 S 1.446906 0.000000 13 O 2.613585 1.422003 0.000000 14 C 2.055260 3.080763 4.121664 0.000000 15 H 2.456091 3.750274 4.751453 1.083461 0.000000 16 H 2.154481 3.051644 4.314590 1.085429 1.813076 17 C 2.936894 2.426913 3.112996 2.892492 3.959598 18 H 2.797764 2.584509 3.645104 2.694183 3.718308 19 H 3.771890 2.905152 3.272505 3.970693 5.032439 16 17 18 19 16 H 0.000000 17 C 2.692185 0.000000 18 H 2.101713 1.081654 0.000000 19 H 3.721156 1.080860 1.800108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6432195 0.8038214 0.6917678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7704499513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\IRCprodcutSECONDGO.chk" B after Tr= 0.013195 0.004073 0.009418 Rot= 0.999990 -0.004330 -0.000265 0.000559 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.497811338539E-02 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.81D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=9.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.06D-07 Max=5.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.23D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=1.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.07D-09 Max=4.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059296 -0.000140728 -0.000123256 2 6 -0.000141759 0.000110308 -0.000016136 3 6 -0.000515543 0.000105129 0.000254682 4 6 -0.000409142 0.000076894 0.000216352 5 6 0.000034977 -0.000092131 0.000006880 6 6 -0.000051281 -0.000043352 -0.000109215 7 1 0.000005061 -0.000021393 -0.000024457 8 1 -0.000016581 -0.000000974 -0.000025907 9 1 0.000000699 -0.000016887 -0.000017828 10 1 -0.000003420 -0.000002352 -0.000007434 11 8 0.002457867 -0.000255948 -0.001351316 12 16 -0.001355108 -0.001488937 0.001732115 13 8 0.000260829 -0.000441163 -0.000182317 14 6 -0.001550110 0.001206560 0.001591007 15 1 -0.000285434 0.000166314 0.000255078 16 1 -0.000169857 0.000053947 -0.000162588 17 6 0.002011649 0.000854926 -0.002206003 18 1 -0.000080559 -0.000075997 -0.000020569 19 1 -0.000132991 0.000005783 0.000190912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457867 RMS 0.000752505 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 = 0.000145229 at pt 87 Maximum DWI gradient std dev = 2.037419679 at pt 4 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10929 NET REACTION COORDINATE UP TO THIS POINT = 0.10929 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000047 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005033 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00012 -0.10929 2 0.00000 0.00000 3 -0.00056 0.27181 4 -0.00176 0.55194 5 -0.00380 0.83296 6 -0.00692 1.11412 7 -0.01115 1.39533 8 -0.01637 1.67655 9 -0.02233 1.95777 10 -0.02868 2.23899 11 -0.03504 2.52019 12 -0.04109 2.80134 13 -0.04650 3.08236 14 -0.05109 3.36309 15 -0.05480 3.64345 16 -0.05776 3.92376 17 -0.06008 4.20417 18 -0.06187 4.48429 19 -0.06326 4.76419 20 -0.06439 5.04450 21 -0.06534 5.32522 22 -0.06617 5.60613 23 -0.06690 5.88712 24 -0.06754 6.16814 25 -0.06811 6.44918 26 -0.06862 6.73025 27 -0.06907 7.01134 28 -0.06947 7.29245 29 -0.06983 7.57359 30 -0.07016 7.85474 31 -0.07045 8.13592 32 -0.07070 8.41710 33 -0.07093 8.69830 34 -0.07114 8.97952 35 -0.07132 9.26074 36 -0.07147 9.54198 37 -0.07161 9.82321 38 -0.07173 10.10445 39 -0.07183 10.38569 40 -0.07191 10.66692 41 -0.07198 10.94814 42 -0.07204 11.22936 43 -0.07210 11.51057 44 -0.07214 11.79179 45 -0.07218 12.07301 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795226 0.230909 -0.773086 2 6 0 -1.918744 1.218941 -0.479311 3 6 0 -0.773026 0.993523 0.396180 4 6 0 -0.557155 -0.356716 0.914319 5 6 0 -1.531716 -1.383482 0.545542 6 6 0 -2.594567 -1.103315 -0.243398 7 1 0 -3.660128 0.400132 -1.410408 8 1 0 -2.045437 2.226231 -0.877066 9 1 0 -1.365830 -2.385369 0.939847 10 1 0 -3.325507 -1.867202 -0.508314 11 8 0 1.736096 1.135173 -0.378158 12 16 0 2.028966 -0.279229 -0.293118 13 8 0 1.767563 -1.347400 -1.194658 14 6 0 0.144710 1.986610 0.605020 15 1 0 0.113748 2.925215 0.064696 16 1 0 0.874095 1.975181 1.408775 17 6 0 0.574866 -0.693091 1.605360 18 1 0 1.187493 0.026627 2.131354 19 1 0 0.779117 -1.711697 1.903657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353045 0.000000 3 C 2.457245 1.459440 0.000000 4 C 2.863844 2.505758 1.462263 0.000000 5 C 2.437519 2.823600 2.499614 1.462878 0.000000 6 C 1.449479 2.430074 2.850228 2.459424 1.352987 7 H 1.087598 2.137711 3.457055 3.950394 3.396639 8 H 2.134082 1.090365 2.181686 3.477882 3.913790 9 H 3.438346 3.912898 3.473312 2.184042 1.089390 10 H 2.180223 3.391769 3.939164 3.459656 2.135950 11 O 4.637514 3.657199 2.629707 3.025761 4.227936 12 S 4.874776 4.226534 3.153758 2.855159 3.821149 13 O 4.846424 4.548261 3.803324 3.291436 3.730259 14 C 3.691190 2.454166 1.368238 2.465656 3.764500 15 H 4.052565 2.708936 2.151205 3.455870 4.637201 16 H 4.611607 3.454955 2.168412 2.780415 4.220630 17 C 4.227092 3.770916 2.474590 1.368268 2.457141 18 H 4.933513 4.229171 2.790941 2.161463 3.449247 19 H 4.869764 4.641726 3.464080 2.144851 2.700398 6 7 8 9 10 6 C 0.000000 7 H 2.181212 0.000000 8 H 3.433505 2.495259 0.000000 9 H 2.133899 4.306567 5.002989 0.000000 10 H 1.089944 2.463036 4.304736 2.491184 0.000000 11 O 4.876846 5.543019 3.967280 4.873736 5.886511 12 S 4.696663 5.837436 4.818619 4.180989 5.589127 13 O 4.471314 5.706158 5.235520 3.930858 5.165328 14 C 4.215576 4.588643 2.655323 4.637676 5.304129 15 H 4.864045 4.774317 2.457147 5.581876 5.926556 16 H 4.923254 5.566664 3.716418 4.924587 6.006313 17 C 3.692085 5.312736 4.642291 2.659514 4.589015 18 H 4.606538 6.015231 4.933628 3.709026 5.560720 19 H 4.044962 5.928722 5.587289 2.446132 4.763373 11 12 13 14 15 11 O 0.000000 12 S 1.446906 0.000000 13 O 2.613585 1.422003 0.000000 14 C 2.055260 3.080763 4.121664 0.000000 15 H 2.456091 3.750274 4.751453 1.083461 0.000000 16 H 2.154481 3.051644 4.314590 1.085429 1.813076 17 C 2.936894 2.426913 3.112996 2.892492 3.959598 18 H 2.797764 2.584509 3.645104 2.694183 3.718308 19 H 3.771890 2.905152 3.272505 3.970693 5.032439 16 17 18 19 16 H 0.000000 17 C 2.692185 0.000000 18 H 2.101713 1.081654 0.000000 19 H 3.721156 1.080860 1.800108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6432195 0.8038214 0.6917678 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17216 -1.09789 -1.08660 -1.01390 -0.98783 Alpha occ. eigenvalues -- -0.90111 -0.84325 -0.77072 -0.74748 -0.71362 Alpha occ. eigenvalues -- -0.63104 -0.60895 -0.58976 -0.56602 -0.54463 Alpha occ. eigenvalues -- -0.53598 -0.52509 -0.51834 -0.50950 -0.49416 Alpha occ. eigenvalues -- -0.47853 -0.45253 -0.44325 -0.43181 -0.42730 Alpha occ. eigenvalues -- -0.39771 -0.37702 -0.34326 -0.30984 Alpha virt. eigenvalues -- -0.03055 -0.01275 0.02054 0.03404 0.04512 Alpha virt. eigenvalues -- 0.09483 0.10348 0.14325 0.14543 0.16103 Alpha virt. eigenvalues -- 0.17159 0.18531 0.19040 0.19612 0.20939 Alpha virt. eigenvalues -- 0.21037 0.21469 0.21643 0.21705 0.22556 Alpha virt. eigenvalues -- 0.22728 0.22877 0.23586 0.28371 0.29339 Alpha virt. eigenvalues -- 0.29884 0.30486 0.33528 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17216 -1.09789 -1.08660 -1.01390 -0.98783 1 1 C 1S 0.01116 -0.20426 -0.24709 0.36651 0.18039 2 1PX 0.00664 -0.06946 -0.07441 0.03641 0.05454 3 1PY -0.00046 0.00395 0.00941 -0.05004 0.13203 4 1PZ 0.00386 -0.04770 -0.05332 0.03986 -0.00220 5 2 C 1S 0.01857 -0.23509 -0.24965 0.14363 0.38262 6 1PX 0.00875 -0.02707 -0.00512 -0.13553 0.02910 7 1PY -0.00631 0.06767 0.08086 -0.10497 0.01160 8 1PZ 0.00553 -0.03795 -0.02992 -0.05843 0.01753 9 3 C 1S 0.05758 -0.31664 -0.24494 -0.28143 0.28728 10 1PX 0.02165 -0.00498 0.04778 -0.16695 -0.03013 11 1PY -0.01518 0.04211 0.05257 -0.04179 0.19428 12 1PZ 0.00344 0.00233 0.01475 -0.08708 -0.08780 13 4 C 1S 0.07919 -0.30764 -0.26067 -0.27037 -0.31545 14 1PX 0.02977 0.01675 0.05165 -0.15265 -0.03431 15 1PY 0.00625 -0.03643 -0.00626 -0.07746 0.18586 16 1PZ -0.00799 0.03186 0.03876 -0.06457 -0.06083 17 5 C 1S 0.02810 -0.22788 -0.25748 0.15403 -0.36536 18 1PX 0.01231 -0.00208 0.01431 -0.15249 -0.04224 19 1PY 0.01205 -0.08117 -0.08081 0.00076 -0.01792 20 1PZ 0.00079 0.02218 0.03281 -0.09924 -0.02189 21 6 C 1S 0.01285 -0.20580 -0.25277 0.37720 -0.15365 22 1PX 0.00746 -0.05946 -0.06500 0.01920 -0.08307 23 1PY 0.00389 -0.05171 -0.05850 0.06529 0.08344 24 1PZ 0.00299 -0.02445 -0.02632 -0.00555 -0.07964 25 7 H 1S 0.00211 -0.05740 -0.07284 0.13864 0.07241 26 8 H 1S 0.00530 -0.07430 -0.07652 0.03389 0.17767 27 9 H 1S 0.01007 -0.06918 -0.07938 0.03916 -0.16754 28 10 H 1S 0.00257 -0.05837 -0.07535 0.14429 -0.06230 29 11 O 1S 0.39950 -0.38345 0.48873 0.13034 0.02562 30 1PX 0.02506 -0.00080 0.04594 0.06066 -0.02672 31 1PY -0.23647 0.10013 -0.15321 -0.05932 0.01917 32 1PZ -0.00598 -0.04019 0.01645 -0.03593 0.00564 33 12 S 1S 0.62567 0.02154 0.06650 0.03421 -0.00888 34 1PX -0.12009 0.02543 -0.00080 0.03415 0.01338 35 1PY 0.01919 -0.30439 0.33212 0.07299 -0.00118 36 1PZ -0.18603 -0.13455 0.07384 -0.04524 -0.03997 37 1D 0 -0.02355 0.02363 -0.03076 -0.01033 -0.00009 38 1D+1 0.01225 0.01060 -0.00572 0.00379 0.00372 39 1D-1 0.05654 0.04317 -0.03627 -0.00447 0.00693 40 1D+2 -0.08201 0.00570 -0.02662 -0.01794 -0.00323 41 1D-2 -0.00327 0.02563 -0.02672 -0.00375 -0.00154 42 13 O 1S 0.48125 0.42256 -0.35467 -0.02389 0.05188 43 1PX 0.03334 0.03698 -0.02257 0.00817 0.00750 44 1PY 0.22093 0.09406 -0.05864 0.00859 0.01123 45 1PZ 0.15610 0.09140 -0.07664 -0.01209 -0.00141 46 14 C 1S 0.03844 -0.18960 -0.08291 -0.34443 0.31189 47 1PX 0.00182 0.03569 0.05905 0.04670 -0.08750 48 1PY -0.02749 0.07683 0.03419 0.08521 -0.02711 49 1PZ -0.00288 0.01264 0.00461 -0.01180 -0.04305 50 15 H 1S 0.00918 -0.06363 -0.02804 -0.12016 0.14592 51 16 H 1S 0.02327 -0.08203 -0.01625 -0.15349 0.09531 52 17 C 1S 0.07900 -0.15903 -0.09985 -0.30715 -0.31137 53 1PX 0.00227 0.06251 0.06207 0.06709 0.09754 54 1PY 0.01498 -0.03979 -0.00533 -0.05896 0.02231 55 1PZ -0.03776 0.04318 0.03329 0.04429 0.04652 56 18 H 1S 0.03835 -0.06915 -0.02364 -0.13966 -0.09670 57 19 H 1S 0.02747 -0.04753 -0.03820 -0.10410 -0.14122 6 7 8 9 10 O O O O O Eigenvalues -- -0.90111 -0.84325 -0.77072 -0.74748 -0.71362 1 1 C 1S -0.25917 0.30806 0.09901 0.15086 -0.20187 2 1PX -0.04364 -0.12575 -0.07173 -0.04362 0.07058 3 1PY -0.20600 -0.14582 -0.22708 0.04274 -0.10303 4 1PZ 0.03137 -0.04293 0.02081 -0.04236 0.08008 5 2 C 1S -0.30228 -0.17080 -0.28171 -0.08042 0.10962 6 1PX 0.13763 -0.14889 0.05310 -0.12670 0.20136 7 1PY 0.06245 -0.03927 -0.17154 -0.07765 0.08343 8 1PZ 0.07209 -0.09377 0.09017 -0.06564 0.11445 9 3 C 1S 0.10276 -0.20496 0.22671 -0.11265 0.17555 10 1PX 0.14142 0.17661 0.08622 0.06712 -0.12196 11 1PY 0.13789 0.13217 -0.25594 -0.08835 0.04119 12 1PZ 0.04669 0.07289 0.14103 0.06465 -0.09875 13 4 C 1S -0.14264 -0.17520 0.19382 0.16221 -0.14333 14 1PX -0.14390 0.22175 -0.00107 -0.05024 0.10199 15 1PY 0.02495 -0.01170 0.31070 -0.06329 0.13785 16 1PZ -0.08702 0.13486 -0.08089 0.01452 0.04867 17 5 C 1S 0.27976 -0.20284 -0.29730 0.02078 -0.13410 18 1PX -0.16562 -0.11763 -0.01946 0.13887 -0.19777 19 1PY -0.04768 -0.06688 0.18607 0.07124 -0.05451 20 1PZ -0.09299 -0.06452 -0.06414 0.07914 -0.11284 21 6 C 1S 0.30717 0.26909 0.11076 -0.12610 0.20416 22 1PX 0.07600 -0.16557 -0.13134 -0.00115 -0.05418 23 1PY -0.14666 0.06187 0.14571 0.10886 -0.13090 24 1PZ 0.09499 -0.13063 -0.12906 -0.03109 0.00415 25 7 H 1S -0.12481 0.19764 0.05124 0.10781 -0.16495 26 8 H 1S -0.12610 -0.06586 -0.24737 -0.05630 0.05746 27 9 H 1S 0.11631 -0.07697 -0.25242 -0.00002 -0.07320 28 10 H 1S 0.15340 0.17870 0.06078 -0.09756 0.17161 29 11 O 1S 0.05205 -0.03611 -0.06701 0.44102 0.25757 30 1PX -0.04201 -0.05196 0.01174 -0.07844 -0.00852 31 1PY 0.04282 0.03761 -0.05531 0.27103 0.13044 32 1PZ 0.01567 0.06012 -0.01132 -0.00898 -0.03850 33 12 S 1S -0.03958 0.02225 0.02890 -0.44092 -0.27498 34 1PX 0.01128 -0.02923 -0.00494 -0.02187 -0.01988 35 1PY 0.00013 -0.03558 0.01544 -0.00185 0.00329 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populations: 1 1 1 C 1S 1.10562 2 1PX 1.06052 3 1PY 0.98712 4 1PZ 1.05656 5 2 C 1S 1.10889 6 1PX 0.96183 7 1PY 1.04647 8 1PZ 0.96214 9 3 C 1S 1.08692 10 1PX 1.00969 11 1PY 0.98821 12 1PZ 1.06241 13 4 C 1S 1.08898 14 1PX 0.90367 15 1PY 0.93175 16 1PZ 0.88866 17 5 C 1S 1.11265 18 1PX 1.01128 19 1PY 1.06762 20 1PZ 1.04900 21 6 C 1S 1.10801 22 1PX 0.99916 23 1PY 1.00635 24 1PZ 0.94923 25 7 H 1S 0.84732 26 8 H 1S 0.85744 27 9 H 1S 0.83985 28 10 H 1S 0.85820 29 11 O 1S 1.88233 30 1PX 1.61719 31 1PY 1.42894 32 1PZ 1.70092 33 12 S 1S 1.88157 34 1PX 0.82409 35 1PY 0.77697 36 1PZ 0.85499 37 1D 0 0.06916 38 1D+1 0.01668 39 1D-1 0.13868 40 1D+2 0.18232 41 1D-2 0.07728 42 13 O 1S 1.87365 43 1PX 1.63392 44 1PY 1.47995 45 1PZ 1.61816 46 14 C 1S 1.13627 47 1PX 0.93813 48 1PY 1.03069 49 1PZ 0.99773 50 15 H 1S 0.85248 51 16 H 1S 0.85081 52 17 C 1S 1.12634 53 1PX 1.09501 54 1PY 1.16538 55 1PZ 1.13626 56 18 H 1S 0.82995 57 19 H 1S 0.82858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209816 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079332 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147239 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.813058 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240548 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062749 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847325 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857444 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839854 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858202 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.629383 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.821747 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.605680 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.102830 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852475 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850808 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.522979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829953 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828580 Mulliken charges: 1 1 C -0.209816 2 C -0.079332 3 C -0.147239 4 C 0.186942 5 C -0.240548 6 C -0.062749 7 H 0.152675 8 H 0.142556 9 H 0.160146 10 H 0.141798 11 O -0.629383 12 S 1.178253 13 O -0.605680 14 C -0.102830 15 H 0.147525 16 H 0.149192 17 C -0.522979 18 H 0.170047 19 H 0.171420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057140 2 C 0.063224 3 C -0.147239 4 C 0.186942 5 C -0.080402 6 C 0.079049 11 O -0.629383 12 S 1.178253 13 O -0.605680 14 C 0.193887 17 C -0.181512 APT charges: 1 1 C -0.209816 2 C -0.079332 3 C -0.147239 4 C 0.186942 5 C -0.240548 6 C -0.062749 7 H 0.152675 8 H 0.142556 9 H 0.160146 10 H 0.141798 11 O -0.629383 12 S 1.178253 13 O -0.605680 14 C -0.102830 15 H 0.147525 16 H 0.149192 17 C -0.522979 18 H 0.170047 19 H 0.171420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057140 2 C 0.063224 3 C -0.147239 4 C 0.186942 5 C -0.080402 6 C 0.079049 11 O -0.629383 12 S 1.178253 13 O -0.605680 14 C 0.193887 17 C -0.181512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0178 Y= 1.3735 Z= 2.2209 Tot= 2.6113 N-N= 3.407704499513D+02 E-N=-6.101140716001D+02 KE=-3.439826463302D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172159 -0.907290 2 O -1.097895 -1.002119 3 O -1.086598 -0.976341 4 O -1.013895 -1.017091 5 O -0.987827 -1.005070 6 O -0.901113 -0.910692 7 O -0.843248 -0.860679 8 O -0.770717 -0.777159 9 O -0.747476 -0.650688 10 O -0.713615 -0.690373 11 O -0.631037 -0.622795 12 O -0.608949 -0.580599 13 O -0.589755 -0.607682 14 O -0.566016 -0.451471 15 O -0.544627 -0.400733 16 O -0.535978 -0.425819 17 O -0.525091 -0.526197 18 O -0.518344 -0.449725 19 O -0.509499 -0.524023 20 O -0.494162 -0.484326 21 O -0.478529 -0.442955 22 O -0.452535 -0.434717 23 O -0.443249 -0.340385 24 O -0.431813 -0.383978 25 O -0.427303 -0.338347 26 O -0.397707 -0.387959 27 O -0.377022 -0.371692 28 O -0.343260 -0.283177 29 O -0.309842 -0.345050 30 V -0.030546 -0.299411 31 V -0.012747 -0.155946 32 V 0.020542 -0.123644 33 V 0.034042 -0.274092 34 V 0.045117 -0.217323 35 V 0.094832 -0.208327 36 V 0.103477 -0.061131 37 V 0.143252 -0.217143 38 V 0.145429 -0.211804 39 V 0.161027 -0.228821 40 V 0.171591 -0.198655 41 V 0.185308 -0.217178 42 V 0.190403 -0.205032 43 V 0.196116 -0.213954 44 V 0.209388 -0.221145 45 V 0.210368 -0.236989 46 V 0.214689 -0.256314 47 V 0.216426 -0.243408 48 V 0.217046 -0.243169 49 V 0.225565 -0.221351 50 V 0.227281 -0.216623 51 V 0.228769 -0.233052 52 V 0.235856 -0.243132 53 V 0.283712 -0.061874 54 V 0.293388 -0.120849 55 V 0.298839 -0.095769 56 V 0.304864 -0.102319 57 V 0.335278 -0.038815 Total kinetic energy from orbitals=-3.439826463302D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.188 5.987 121.979 20.622 2.437 52.438 This type of calculation cannot be archived. IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 11:34:14 2017.