Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \exo\IRCof TSOPT_PM^.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.39548 1.10169 0. O 1.22035 2.04036 -0.77715 O 0.13312 -0.2867 -0.19475 C 2.91863 2.61702 -0.09856 C 3.43523 1.22954 0.04731 C 2.79205 0.42475 1.11956 C 1.7456 1.1273 1.89418 C 1.79825 2.50754 2.0233 C 2.40941 3.28087 1.01508 H 3.21052 3.16676 -0.99546 H 1.19526 0.52528 2.61789 H 1.26804 3.00815 2.83403 H 2.34546 4.36316 1.03846 C 4.42107 0.78001 -0.7411 H 4.8766 1.37127 -1.52254 H 4.84131 -0.21339 -0.66152 C 3.13318 -0.84289 1.39524 H 3.89631 -1.38764 0.86005 H 2.66372 -1.42758 2.17256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.395480 1.101695 0.000000 2 8 0 1.220347 2.040360 -0.777151 3 8 0 0.133117 -0.286699 -0.194753 4 6 0 2.918632 2.617018 -0.098557 5 6 0 3.435231 1.229545 0.047314 6 6 0 2.792052 0.424750 1.119558 7 6 0 1.745599 1.127303 1.894178 8 6 0 1.798252 2.507536 2.023299 9 6 0 2.409409 3.280868 1.015077 10 1 0 3.210518 3.166759 -0.995464 11 1 0 1.195256 0.525283 2.617892 12 1 0 1.268043 3.008153 2.834032 13 1 0 2.345455 4.363162 1.038461 14 6 0 4.421070 0.780006 -0.741097 15 1 0 4.876598 1.371268 -1.522537 16 1 0 4.841305 -0.213394 -0.661517 17 6 0 3.133183 -0.842893 1.395241 18 1 0 3.896310 -1.387637 0.860054 19 1 0 2.663719 -1.427577 2.172559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471551 0.000000 3 O 1.426324 2.633716 0.000000 4 C 2.944862 1.917602 4.024912 0.000000 5 C 3.042806 2.498575 3.641641 1.487694 0.000000 6 C 2.730425 2.945837 3.050165 2.511148 1.486971 7 C 2.326239 2.871509 2.993849 2.750682 2.505238 8 C 2.835119 2.897369 3.937027 2.401981 2.866614 9 C 3.136094 2.482903 4.401446 1.392905 2.489338 10 H 3.630410 2.297219 4.694455 1.091721 2.211488 11 H 2.797365 3.717849 3.114230 3.837248 3.481572 12 H 3.525292 3.738922 4.617104 3.387847 3.952967 13 H 3.939286 3.155586 5.294947 2.161102 3.462591 14 C 4.105860 3.440119 4.452291 2.458616 1.339983 15 H 4.740380 3.790970 5.197353 2.722727 2.135897 16 H 4.683207 4.266628 4.731836 3.467683 2.135781 17 C 3.636363 4.085508 3.440615 3.774712 2.490610 18 H 4.380899 4.646760 4.060333 4.232263 2.778989 19 H 4.032634 4.776055 3.648248 4.645611 3.488867 6 7 8 9 10 6 C 0.000000 7 C 1.479419 0.000000 8 C 2.478383 1.387259 0.000000 9 C 2.883529 2.418947 1.409988 0.000000 10 H 3.488129 3.828237 3.397352 2.167273 0.000000 11 H 2.192001 1.090444 2.155568 3.411222 4.908668 12 H 3.454851 2.156150 1.090425 2.164645 4.296906 13 H 3.964482 3.400421 2.170872 1.084434 2.513278 14 C 2.498388 3.771397 4.183948 3.658584 2.688258 15 H 3.495983 4.640756 4.831177 4.021577 2.505477 16 H 2.789067 4.232309 4.885885 4.575473 3.767814 17 C 1.341376 2.460894 3.660857 4.204019 4.668914 18 H 2.138101 3.466972 4.574643 4.902025 4.965459 19 H 2.134572 2.729075 4.031926 4.855295 5.607431 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 H 4.306608 2.494181 0.000000 14 C 4.664072 5.261917 4.507107 0.000000 15 H 5.604563 5.889037 4.681541 1.080622 0.000000 16 H 4.959218 5.946884 5.483070 1.081561 1.803817 17 C 2.668772 4.514357 5.277387 2.975969 4.056530 18 H 3.747659 5.488838 5.958915 2.745493 3.774819 19 H 2.483620 4.696931 5.909326 4.055995 5.136546 16 17 18 19 16 H 0.000000 17 C 2.746671 0.000000 18 H 2.141738 1.079599 0.000000 19 H 3.774667 1.080035 1.800984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954586 1.1016496 0.9364584 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.747349268979 2.081901642997 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 2.306121995034 3.855721423522 -1.468602553898 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 0.251555051577 -0.541782781545 -0.368029833558 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 5.515415540622 4.945447115860 -0.186245738479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 6.491646171144 2.323503129086 0.089410502251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 5.276214006721 0.802660985971 2.115658009881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 3.298704425784 2.130293749808 3.579477666937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 3.398204175859 4.738556119379 3.823480994941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 4.553123530055 6.199941809176 1.918217533791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 6.067000142645 5.984307049878 -1.881154335147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 2.258706876634 0.992640823288 4.947098925472 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 2.396254372668 5.684585146846 5.355544331834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 4.432267984953 8.245181064441 1.962406889683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 8.354611892262 1.473997533035 -1.400470367903 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 9.215435058123 2.591320785817 -2.877177957185 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 9.148740953715 -0.403256407374 -1.250085962248 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 5.920858172158 -1.592837118299 2.636623379373 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 7.362959206769 -2.622254090832 1.625266519493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 5.033699782909 -2.697729752579 4.105541517536 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5558972429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953541866312E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16842 -1.10719 -1.07131 -1.01434 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52505 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43330 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35012 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02841 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10157 0.13394 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21975 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27500 0.28499 Alpha virt. eigenvalues -- 0.29039 0.29767 0.32656 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10719 -1.07131 -1.01434 -0.99005 1 1 S 1S 0.61123 0.09347 0.11892 -0.00071 -0.01375 2 1PX 0.10443 -0.14100 0.14517 -0.02201 -0.02973 3 1PY -0.13459 -0.27103 0.30302 -0.02929 -0.03423 4 1PZ -0.12867 -0.01761 -0.14961 0.05174 -0.03982 5 1D 0 -0.03979 -0.02146 0.01106 -0.00166 -0.00920 6 1D+1 -0.02005 0.00938 -0.03633 0.00885 -0.00191 7 1D-1 -0.01504 0.02117 -0.04638 0.00978 0.00683 8 1D+2 -0.05956 -0.04308 0.01941 -0.00414 -0.00795 9 1D-2 0.05828 0.00217 0.02867 -0.00223 0.00449 10 2 O 1S 0.37405 -0.27268 0.59732 -0.10083 0.01966 11 1PX -0.09383 -0.01980 -0.13295 0.02327 0.05904 12 1PY -0.16062 0.01285 -0.12038 0.03726 0.02319 13 1PZ 0.11539 -0.08208 0.09268 0.00981 0.00276 14 3 O 1S 0.47370 0.42955 -0.33883 0.05214 0.09465 15 1PX 0.07170 0.01575 -0.00624 -0.00254 -0.00489 16 1PY 0.25720 0.15231 -0.07584 0.01189 0.02035 17 1PZ 0.02073 0.02009 -0.03886 0.01027 -0.00905 18 4 C 1S 0.08534 -0.30696 -0.16302 0.07348 0.37935 19 1PX -0.02477 0.03345 -0.03796 -0.08473 0.03944 20 1PY -0.03190 0.05142 0.02827 0.11760 -0.01498 21 1PZ 0.02667 -0.07937 -0.05411 0.10507 0.00060 22 5 C 1S 0.09642 -0.29675 -0.24429 -0.34327 0.25799 23 1PX -0.03861 0.04826 -0.00093 -0.09993 0.08171 24 1PY 0.00440 -0.03578 0.00903 0.13121 0.13777 25 1PZ 0.01846 -0.03500 -0.02841 0.05448 -0.14814 26 6 C 1S 0.12203 -0.26233 -0.25372 -0.26366 -0.35637 27 1PX -0.03359 0.00495 -0.00987 -0.11119 0.06785 28 1PY 0.03007 -0.07158 -0.01766 0.11328 0.12603 29 1PZ -0.01254 0.01808 0.00650 0.07671 -0.13452 30 7 C 1S 0.13609 -0.25191 -0.18781 0.16745 -0.33901 31 1PX 0.00150 -0.06303 -0.05362 -0.03943 -0.04873 32 1PY 0.01140 -0.07128 -0.01118 0.16970 0.05824 33 1PZ -0.05513 0.04924 0.02276 0.03360 0.00313 34 8 C 1S 0.09748 -0.28307 -0.16291 0.39603 -0.11297 35 1PX 0.00429 -0.03996 -0.03124 0.01925 0.03158 36 1PY -0.03260 0.04334 0.03443 0.00733 0.12228 37 1PZ -0.03772 0.08733 0.03377 -0.06431 -0.04832 38 9 C 1S 0.07803 -0.28546 -0.14942 0.33854 0.18679 39 1PX -0.00905 0.00755 -0.01286 -0.05063 0.06061 40 1PY -0.04381 0.11365 0.05611 -0.06454 -0.01340 41 1PZ -0.00472 0.01956 -0.00358 0.05453 -0.11478 42 10 H 1S 0.02076 -0.09670 -0.05225 0.00663 0.17539 43 11 H 1S 0.04510 -0.06917 -0.06747 0.04976 -0.16007 44 12 H 1S 0.02570 -0.08307 -0.04975 0.15432 -0.04955 45 13 H 1S 0.01823 -0.08182 -0.04334 0.12601 0.07647 46 14 C 1S 0.02795 -0.12921 -0.14400 -0.36944 0.27116 47 1PX -0.01888 0.05785 0.04950 0.08636 -0.05895 48 1PY 0.00557 -0.02878 -0.01936 -0.01327 0.08015 49 1PZ 0.01251 -0.04591 -0.04695 -0.07873 0.02172 50 15 H 1S 0.00801 -0.04390 -0.04803 -0.13015 0.12839 51 16 H 1S 0.00937 -0.04276 -0.05452 -0.15695 0.07421 52 17 C 1S 0.04178 -0.10383 -0.14565 -0.28321 -0.36021 53 1PX -0.01342 0.01277 0.01492 -0.00347 0.05876 54 1PY 0.02796 -0.06514 -0.07020 -0.08496 -0.10814 55 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 56 18 H 1S 0.01221 -0.03656 -0.05408 -0.13035 -0.11571 57 19 H 1S 0.01453 -0.03217 -0.04941 -0.09146 -0.15501 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74856 -0.71658 1 1 S 1S 0.04865 -0.00904 -0.07817 0.48628 0.16497 2 1PX 0.00661 -0.04608 -0.00321 0.00166 -0.02102 3 1PY 0.02473 0.02004 -0.01877 0.05947 0.01554 4 1PZ 0.02889 -0.06760 0.04454 0.06961 -0.00788 5 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 6 1D+1 0.00058 -0.00780 0.00486 0.00259 -0.00358 7 1D-1 -0.00381 -0.00578 0.00431 -0.00638 0.00474 8 1D+2 0.00293 -0.01172 -0.00243 0.00999 0.00393 9 1D-2 -0.00061 0.00756 -0.00103 -0.00604 0.00179 10 2 O 1S -0.05036 0.05060 0.13620 -0.46260 -0.15573 11 1PX -0.06770 -0.08125 0.09733 -0.18357 -0.01968 12 1PY -0.04207 0.00059 0.08573 -0.16096 -0.08153 13 1PZ -0.00740 -0.02125 -0.03076 0.16082 0.04592 14 3 O 1S -0.05662 0.04159 0.08346 -0.46897 -0.14893 15 1PX -0.00089 -0.01636 -0.00746 0.04818 0.00590 16 1PY 0.00396 0.00394 -0.03599 0.22341 0.09502 17 1PZ 0.00641 -0.01891 0.01486 0.05228 0.00175 18 4 C 1S -0.33549 -0.18354 0.25063 0.03609 0.13538 19 1PX 0.05838 -0.05454 0.02289 0.03278 0.13175 20 1PY -0.12468 0.14168 0.12682 0.11893 -0.20564 21 1PZ -0.05987 0.06652 -0.16676 0.07619 -0.11331 22 5 C 1S 0.11450 -0.15045 -0.23551 -0.10153 0.18766 23 1PX 0.15817 0.17231 0.10635 0.04913 -0.04404 24 1PY -0.10550 -0.14094 0.17722 0.00814 0.17908 25 1PZ -0.11529 -0.08505 -0.21662 -0.03622 -0.06271 26 6 C 1S -0.14365 -0.12557 -0.21658 -0.03489 -0.20506 27 1PX -0.04420 0.13586 -0.14310 -0.08777 0.13452 28 1PY 0.15771 -0.24435 -0.14895 -0.02424 -0.07242 29 1PZ -0.02108 0.00190 0.22552 0.04811 -0.10416 30 7 C 1S 0.26468 -0.26047 0.27557 0.04597 -0.13659 31 1PX -0.06623 -0.04456 -0.12052 -0.06008 -0.12152 32 1PY 0.15821 0.10300 -0.05338 -0.10340 0.22548 33 1PZ 0.07085 0.06081 0.16311 -0.06800 0.08536 34 8 C 1S 0.29888 0.26210 -0.04286 -0.15152 0.21150 35 1PX -0.07636 0.01643 -0.08185 0.01031 -0.11087 36 1PY -0.13491 0.25079 -0.19093 -0.00737 -0.01528 37 1PZ 0.09298 -0.02094 0.09143 -0.08057 0.13666 38 9 C 1S -0.24205 0.32350 -0.10596 0.11428 -0.23697 39 1PX -0.09562 -0.09879 0.06952 0.05358 -0.02406 40 1PY -0.02700 0.08054 0.00930 0.05518 -0.13171 41 1PZ 0.19835 0.16183 -0.17866 -0.08851 0.07242 42 10 H 1S -0.14884 -0.07828 0.24035 0.01725 0.07500 43 11 H 1S 0.11422 -0.11204 0.24346 0.04747 -0.06642 44 12 H 1S 0.15840 0.17139 -0.00702 -0.11077 0.18943 45 13 H 1S -0.11853 0.19705 -0.04714 0.08127 -0.18729 46 14 C 1S 0.37688 0.25394 0.17503 0.10569 -0.22438 47 1PX -0.01631 0.06095 0.11022 0.06740 -0.15790 48 1PY 0.00805 -0.06973 0.04457 -0.01520 0.12651 49 1PZ 0.01199 -0.02090 -0.14252 -0.05522 0.09119 50 15 H 1S 0.16673 0.11898 0.18433 0.08560 -0.14791 51 16 H 1S 0.16070 0.17270 0.08385 0.07083 -0.19842 52 17 C 1S -0.31326 0.32635 0.18663 -0.00400 0.24494 53 1PX 0.01845 0.05541 -0.03893 -0.02795 0.09319 54 1PY -0.03381 -0.06697 -0.13313 -0.01904 -0.20256 55 1PZ 0.00025 -0.01791 0.10703 0.02082 0.00346 56 18 H 1S -0.12191 0.20297 0.08705 -0.00988 0.20652 57 19 H 1S -0.13800 0.15017 0.18448 0.01937 0.16159 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54655 1 1 S 1S 0.03185 -0.05682 0.05920 0.02813 0.06485 2 1PX -0.06207 0.02465 0.03834 0.21758 -0.34956 3 1PY -0.01931 0.00633 -0.07843 -0.12498 -0.19381 4 1PZ -0.06160 -0.10204 0.04246 0.35089 0.04405 5 1D 0 0.01043 0.01007 -0.01307 -0.02745 -0.01866 6 1D+1 -0.00406 -0.01061 0.00631 0.01265 0.03866 7 1D-1 -0.00605 -0.00953 0.02106 0.01386 0.03308 8 1D+2 -0.00445 0.00744 0.00375 0.00860 -0.04230 9 1D-2 -0.00694 -0.00211 -0.00775 -0.01598 0.00749 10 2 O 1S 0.02525 -0.02454 -0.01032 0.07325 0.25964 11 1PX -0.06860 -0.07717 0.18725 0.42653 0.11811 12 1PY -0.01295 -0.12003 0.01736 0.09813 0.35938 13 1PZ -0.11545 -0.05208 0.02288 0.17443 -0.32387 14 3 O 1S -0.06896 0.03827 -0.11014 -0.05886 -0.29036 15 1PX -0.01224 0.00787 0.06268 0.18280 -0.17792 16 1PY 0.06417 -0.05244 0.11275 0.00608 0.49714 17 1PZ -0.01498 -0.06073 0.03376 0.25409 0.10857 18 4 C 1S 0.01776 -0.08546 0.12922 -0.10518 -0.04557 19 1PX 0.14264 0.14233 -0.02168 -0.21240 -0.05804 20 1PY 0.10351 -0.26792 -0.00754 -0.15071 0.01228 21 1PZ -0.22021 0.05103 -0.25302 -0.11507 -0.01719 22 5 C 1S 0.10193 0.05180 -0.19238 0.06082 0.01382 23 1PX 0.10628 0.03477 -0.17834 -0.09591 0.11201 24 1PY -0.05215 0.28941 0.06653 -0.07541 -0.03533 25 1PZ -0.09403 -0.14277 0.02771 -0.15039 -0.02887 26 6 C 1S 0.10776 -0.00395 0.20185 -0.07761 -0.01246 27 1PX 0.01864 -0.20448 -0.02387 -0.15948 0.02564 28 1PY -0.13190 0.01907 -0.13038 0.00002 0.02406 29 1PZ 0.03502 0.23206 0.02472 -0.13305 0.08838 30 7 C 1S 0.02500 -0.03153 -0.19436 0.00674 0.01802 31 1PX -0.08834 0.18961 0.13268 -0.20725 0.09531 32 1PY -0.22102 -0.18513 0.05519 -0.16360 0.04554 33 1PZ 0.17325 -0.10036 -0.16713 -0.14010 0.00421 34 8 C 1S 0.02566 -0.00280 0.16625 -0.06206 0.01400 35 1PX -0.13843 0.17877 -0.07006 -0.10975 0.13518 36 1PY 0.20472 0.20098 0.15801 0.16875 -0.05280 37 1PZ 0.27307 -0.11694 0.09386 -0.12455 -0.11949 38 9 C 1S 0.05137 0.05355 -0.17598 0.04424 0.02462 39 1PX -0.00545 -0.04652 -0.10285 -0.22720 -0.02598 40 1PY 0.37517 -0.04622 -0.13179 0.11025 -0.09760 41 1PZ 0.05543 0.27899 0.07120 0.06444 0.05886 42 10 H 1S 0.18596 -0.13242 0.20919 -0.07831 -0.01424 43 11 H 1S 0.18973 -0.04801 -0.23818 0.07854 -0.03625 44 12 H 1S 0.25632 -0.05660 0.20643 -0.00565 -0.12395 45 13 H 1S 0.26502 0.00284 -0.17096 0.10625 -0.05218 46 14 C 1S -0.08614 0.02136 0.04888 -0.00331 0.00371 47 1PX -0.19251 -0.01518 0.23056 -0.13406 -0.07489 48 1PY 0.13854 0.32316 -0.04115 -0.01129 0.03666 49 1PZ 0.12267 -0.13215 -0.27556 0.00285 0.09417 50 15 H 1S -0.10103 0.17811 0.21321 -0.04768 -0.05550 51 16 H 1S -0.17567 -0.20030 0.09350 -0.02914 -0.04078 52 17 C 1S -0.09740 0.04192 -0.04109 0.01146 0.00164 53 1PX -0.11147 -0.20685 -0.09447 -0.05514 -0.00438 54 1PY 0.23947 -0.05037 0.27956 -0.16002 0.00197 55 1PZ -0.00740 0.25407 -0.07172 -0.00944 0.07405 56 18 H 1S -0.18188 -0.14746 -0.13382 0.03748 -0.02816 57 19 H 1S -0.10082 0.21094 -0.13443 0.07789 0.03609 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52505 -0.51866 -0.51034 -0.49099 1 1 S 1S 0.08328 0.01498 -0.10249 -0.01650 0.02619 2 1PX -0.09788 -0.14726 0.24785 0.01310 -0.07350 3 1PY 0.22086 0.01614 -0.22139 -0.05165 0.07817 4 1PZ 0.22388 0.05497 -0.19181 0.01757 -0.04092 5 1D 0 -0.02788 -0.01573 0.01902 0.00639 0.01883 6 1D+1 0.00700 0.00169 -0.01657 -0.00018 0.00071 7 1D-1 -0.03846 -0.01422 0.04613 0.00330 -0.00696 8 1D+2 -0.01774 -0.01382 0.01106 -0.00041 0.02011 9 1D-2 0.04270 0.02791 -0.04996 -0.00847 0.00596 10 2 O 1S -0.03146 0.06170 -0.01915 0.03927 -0.03517 11 1PX -0.14945 -0.02183 0.22512 0.03986 -0.08641 12 1PY 0.22499 0.11552 -0.27627 -0.01794 -0.03497 13 1PZ 0.30919 0.03265 -0.14435 -0.08266 -0.03475 14 3 O 1S 0.15537 -0.02207 -0.11524 -0.02900 0.04483 15 1PX -0.18846 -0.15513 0.36788 0.03622 -0.13905 16 1PY -0.18116 0.07410 0.10754 0.03694 -0.07107 17 1PZ 0.18308 0.09340 -0.19455 0.02583 -0.06795 18 4 C 1S -0.00238 0.05704 0.02050 -0.08679 0.06667 19 1PX -0.08827 -0.06073 -0.09757 0.02726 0.13662 20 1PY 0.07369 -0.24052 0.01318 -0.07864 -0.08475 21 1PZ 0.05959 0.35176 0.18170 0.02267 -0.23625 22 5 C 1S -0.02944 0.06388 -0.03983 -0.01767 -0.04791 23 1PX 0.20846 -0.15398 0.11824 -0.05728 -0.02213 24 1PY -0.04332 0.19277 -0.03198 0.09023 0.09056 25 1PZ -0.15757 0.16795 -0.14629 0.00048 -0.09794 26 6 C 1S 0.00137 -0.01613 -0.07046 0.02137 -0.04279 27 1PX 0.06621 0.09341 0.05970 0.11381 -0.08124 28 1PY -0.30186 -0.04397 -0.28469 -0.09301 -0.06083 29 1PZ 0.07376 -0.05235 0.04335 -0.08591 0.04558 30 7 C 1S -0.05820 -0.05732 -0.01958 0.07286 0.08066 31 1PX -0.11940 -0.20877 -0.10592 -0.10245 -0.06868 32 1PY 0.08152 -0.28586 0.00211 0.11468 -0.26497 33 1PZ -0.02401 0.24687 0.18129 0.05572 0.03936 34 8 C 1S 0.02839 -0.05016 0.02260 -0.04487 0.00273 35 1PX -0.03652 -0.09615 0.08078 0.02842 0.19202 36 1PY -0.04079 0.23733 -0.03056 -0.16054 0.22112 37 1PZ -0.16143 0.19207 -0.06363 -0.09632 -0.26358 38 9 C 1S -0.00796 0.01972 0.05441 0.06015 0.00988 39 1PX -0.07378 0.08718 0.06328 -0.00198 -0.15032 40 1PY -0.23100 -0.14870 -0.26752 0.15222 -0.17541 41 1PZ -0.07602 -0.08070 -0.05559 0.03495 0.33397 42 10 H 1S -0.03011 -0.28485 -0.12007 -0.07555 0.18253 43 11 H 1S -0.03176 0.27619 0.10799 0.04786 0.19480 44 12 H 1S -0.07455 0.19906 -0.06656 -0.14975 -0.14793 45 13 H 1S -0.16437 -0.09938 -0.16769 0.14522 -0.11327 46 14 C 1S 0.00736 0.00819 0.01623 -0.03556 -0.03445 47 1PX -0.16060 0.20425 -0.12058 0.06073 -0.01402 48 1PY 0.19005 -0.06451 -0.02454 0.41046 -0.23046 49 1PZ 0.08688 -0.11364 0.11235 -0.28395 0.08331 50 15 H 1S -0.02000 0.09429 -0.10286 0.31300 -0.16066 51 16 H 1S -0.16852 0.10075 -0.00876 -0.27117 0.15713 52 17 C 1S 0.00513 -0.01666 -0.00599 0.03884 -0.02538 53 1PX -0.13172 0.00127 -0.08950 0.27766 0.20252 54 1PY 0.29833 0.05381 0.22709 0.10795 0.02157 55 1PZ -0.01429 -0.01382 -0.04668 -0.35420 -0.26574 56 18 H 1S -0.17440 -0.02113 -0.11517 0.22600 0.19411 57 19 H 1S -0.08173 -0.02852 -0.08710 -0.28988 -0.22511 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43330 -0.42618 1 1 S 1S -0.01815 -0.01487 -0.01440 0.00226 0.01006 2 1PX 0.15774 0.01992 0.04153 0.07864 -0.01530 3 1PY -0.09073 0.00150 0.00760 0.02859 0.04087 4 1PZ 0.23815 -0.06410 -0.01595 -0.01511 -0.00999 5 1D 0 -0.01430 0.00538 -0.06629 -0.03506 0.00381 6 1D+1 -0.03721 0.02822 -0.00002 0.03140 0.06183 7 1D-1 -0.10347 0.02710 0.05094 0.05481 0.05405 8 1D+2 -0.05553 -0.03051 0.00585 -0.07792 -0.08050 9 1D-2 -0.03544 -0.04146 0.07990 -0.04031 -0.08793 10 2 O 1S 0.09012 -0.00613 -0.03966 -0.02415 0.02292 11 1PX -0.11747 -0.13484 0.29916 -0.06780 -0.26353 12 1PY -0.00408 0.18048 -0.00338 0.31989 0.45055 13 1PZ -0.09759 -0.02567 0.45182 0.23543 -0.03774 14 3 O 1S -0.01749 -0.00601 -0.00745 -0.00335 -0.00091 15 1PX 0.34288 0.16710 -0.12757 0.37719 0.36498 16 1PY -0.09709 0.01859 0.12891 0.05524 0.03025 17 1PZ 0.58561 -0.18203 -0.15897 -0.21932 -0.25678 18 4 C 1S 0.01260 -0.00892 -0.01332 -0.02245 0.02812 19 1PX 0.24332 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1PX -0.00004 -0.00008 48 1PY 0.00046 0.00021 49 1PZ -0.00010 -0.00014 50 15 H 1S 0.00079 0.00014 51 16 H 1S 0.00092 0.00019 52 17 C 1S -0.00078 0.00111 53 1PX 0.00067 0.00058 54 1PY -0.00194 0.00054 55 1PZ -0.00042 0.00046 56 18 H 1S -0.00080 -0.00059 57 19 H 1S -0.00016 -0.00082 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.88223 2 1PX -0.16272 0.81792 3 1PY 0.13073 -0.04546 0.79128 4 1PZ 0.15657 -0.02693 0.02550 0.86872 5 1D 0 0.07640 -0.04079 0.06506 0.01182 0.06628 6 1D+1 0.02226 -0.05963 -0.00751 0.05539 0.00774 7 1D-1 0.04961 -0.03488 -0.04777 0.01388 0.01817 8 1D+2 0.09719 -0.02947 0.10428 0.06301 0.06964 9 1D-2 -0.12751 0.04139 -0.02783 -0.07518 -0.07649 10 2 O 1S 0.04117 0.20653 0.18873 -0.17904 -0.02534 11 1PX -0.08467 0.14616 -0.37080 0.40334 0.02813 12 1PY -0.17335 -0.47376 0.08146 0.43232 -0.06324 13 1PZ 0.03588 0.43132 0.31486 0.13952 -0.22852 14 3 O 1S 0.06614 -0.05114 -0.35356 -0.06438 -0.05955 15 1PX 0.10837 0.58332 -0.24574 -0.02497 0.01002 16 1PY 0.16641 -0.11753 -0.64509 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0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833270 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319856 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838871 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358034 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841053 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 S 1.169945 2 O -0.610813 3 O -0.612424 4 C 0.122874 5 C -0.021894 6 C 0.069636 7 C -0.345894 8 C -0.005603 9 C -0.339876 10 H 0.143166 11 H 0.167765 12 H 0.136597 13 H 0.166730 14 C -0.319856 15 H 0.156592 16 H 0.161129 17 C -0.358034 18 H 0.158947 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610813 3 O -0.612424 4 C 0.266041 5 C -0.021894 6 C 0.069636 7 C -0.178130 8 C 0.130995 9 C -0.173146 14 C -0.002135 17 C -0.038072 APT charges: 1 1 S 1.169945 2 O -0.610813 3 O -0.612424 4 C 0.122874 5 C -0.021894 6 C 0.069636 7 C -0.345894 8 C -0.005603 9 C -0.339876 10 H 0.143166 11 H 0.167765 12 H 0.136597 13 H 0.166730 14 C -0.319856 15 H 0.156592 16 H 0.161129 17 C -0.358034 18 H 0.158947 19 H 0.161014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610813 3 O -0.612424 4 C 0.266041 5 C -0.021894 6 C 0.069636 7 C -0.178130 8 C 0.130995 9 C -0.173146 14 C -0.002135 17 C -0.038072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6142 Y= 1.0783 Z= 1.4836 Tot= 1.9342 N-N= 3.495558972429D+02 E-N=-6.274458240894D+02 KE=-3.453926988812D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168421 -0.927388 2 O -1.107186 -1.027407 3 O -1.071306 -0.931008 4 O -1.014343 -1.021954 5 O -0.990046 -1.003301 6 O -0.899016 -0.909153 7 O -0.848090 -0.862476 8 O -0.772121 -0.773477 9 O -0.748559 -0.638216 10 O -0.716579 -0.719299 11 O -0.633573 -0.629356 12 O -0.607318 -0.580554 13 O -0.601204 -0.604214 14 O -0.586705 -0.497815 15 O -0.546553 -0.405679 16 O -0.539331 -0.465010 17 O -0.525055 -0.511734 18 O -0.518656 -0.434579 19 O -0.510335 -0.528871 20 O -0.490988 -0.485146 21 O -0.471882 -0.380334 22 O -0.454001 -0.435110 23 O -0.443491 -0.394778 24 O -0.433304 -0.382301 25 O -0.426180 -0.355299 26 O -0.402668 -0.386120 27 O -0.369103 -0.361208 28 O -0.350121 -0.281327 29 O -0.307678 -0.336523 30 V -0.030755 -0.282022 31 V -0.015060 -0.177701 32 V 0.022350 -0.141071 33 V 0.028410 -0.244748 34 V 0.044696 -0.247388 35 V 0.084172 -0.211930 36 V 0.101570 -0.068149 37 V 0.133939 -0.221184 38 V 0.138745 -0.224534 39 V 0.152082 -0.239693 40 V 0.166340 -0.180790 41 V 0.173052 -0.214234 42 V 0.188413 -0.249085 43 V 0.195941 -0.212901 44 V 0.208039 -0.210302 45 V 0.209867 -0.233789 46 V 0.211694 -0.217184 47 V 0.214694 -0.225400 48 V 0.219748 -0.241914 49 V 0.222784 -0.243502 50 V 0.227011 -0.244668 51 V 0.228429 -0.232236 52 V 0.238956 -0.253148 53 V 0.275004 -0.067964 54 V 0.284991 -0.126666 55 V 0.290393 -0.107163 56 V 0.297669 -0.108775 57 V 0.326557 -0.045340 Total kinetic energy from orbitals=-3.453926988812D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.738 17.894 123.317 -17.762 -5.514 75.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000032118 -0.000018478 0.000046277 2 8 0.000025596 0.000020714 -0.000012696 3 8 -0.000010849 -0.000001300 -0.000002748 4 6 -0.000006105 -0.000000519 -0.000007396 5 6 0.000005603 -0.000003318 0.000001589 6 6 -0.000023163 -0.000000763 -0.000008595 7 6 0.000002134 -0.000015240 -0.000011336 8 6 -0.000005213 0.000016028 -0.000002826 9 6 -0.000006738 -0.000000308 0.000007384 10 1 -0.000003232 -0.000002022 0.000000054 11 1 -0.000003562 0.000001175 -0.000007914 12 1 0.000000662 0.000001345 -0.000000436 13 1 -0.000003258 0.000000024 -0.000000998 14 6 -0.000004205 0.000001790 -0.000001685 15 1 -0.000000365 -0.000000023 -0.000000250 16 1 0.000000109 -0.000000678 0.000000225 17 6 -0.000000109 0.000001602 0.000001717 18 1 0.000000676 -0.000000152 0.000000106 19 1 -0.000000099 0.000000121 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046277 RMS 0.000010702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.568536 -0.124820 -0.414152 2 8 0 -0.728126 0.819844 -1.190678 3 8 0 -1.832247 -1.513696 -0.615949 4 6 0 0.927059 1.379650 -0.532335 5 6 0 1.466451 0.000154 -0.374663 6 6 0 0.823822 -0.803651 0.698524 7 6 0 -0.234931 -0.102878 1.458110 8 6 0 -0.168353 1.283704 1.599905 9 6 0 0.437932 2.052353 0.597762 10 1 0 1.226663 1.935102 -1.423918 11 1 0 -0.778108 -0.701312 2.190133 12 1 0 -0.688090 1.777419 2.421733 13 1 0 0.392592 3.135295 0.621492 14 6 0 2.454306 -0.446394 -1.161493 15 1 0 2.907183 0.144077 -1.945091 16 1 0 2.879582 -1.437613 -1.077607 17 6 0 1.166119 -2.070523 0.975349 18 1 0 1.931286 -2.614443 0.442577 19 1 0 0.695281 -2.655409 1.751586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.483803 0.000000 3 O 1.428020 2.644769 0.000000 4 C 2.916400 1.867200 3.999026 0.000000 5 C 3.037816 2.480714 3.637495 1.489568 0.000000 6 C 2.724378 2.934853 3.047410 2.508481 1.486878 7 C 2.298771 2.847934 2.973810 2.740434 2.502873 8 C 2.828582 2.883724 3.937512 2.399079 2.866881 9 C 3.128892 2.465216 4.398126 1.403173 2.492987 10 H 3.616081 2.262609 4.680166 1.092342 2.214149 11 H 2.781981 3.707599 3.105683 3.827509 3.479695 12 H 3.526463 3.737387 4.622558 3.390198 3.952284 13 H 3.942960 3.146630 5.300404 2.167779 3.460435 14 C 4.104288 3.425213 4.450987 2.462267 1.339538 15 H 4.737947 3.773761 5.193942 2.728261 2.136039 16 H 4.685014 4.257283 4.735003 3.470827 2.135004 17 C 3.632466 4.078487 3.439838 3.772791 2.490068 18 H 4.379607 4.640508 4.061564 4.232222 2.778501 19 H 4.027302 4.770784 3.646522 4.642382 3.488217 6 7 8 9 10 6 C 0.000000 7 C 1.479530 0.000000 8 C 2.480715 1.395403 0.000000 9 C 2.883717 2.416188 1.400962 0.000000 10 H 3.488239 3.820432 3.393213 2.173254 0.000000 11 H 2.191243 1.090423 2.158810 3.405447 4.902158 12 H 3.452137 2.160889 1.090542 2.161107 4.298857 13 H 3.963230 3.402863 2.168027 1.084150 2.513929 14 C 2.499155 3.769922 4.182930 3.661213 2.692118 15 H 3.496753 4.638495 4.829562 4.025521 2.510685 16 H 2.789749 4.232206 4.885135 4.576940 3.771907 17 C 1.341180 2.463255 3.663567 4.203681 4.669602 18 H 2.137979 3.468683 4.576400 4.902364 4.967762 19 H 2.134120 2.732551 4.035527 4.853922 5.607048 11 12 13 14 15 11 H 0.000000 12 H 2.491155 0.000000 13 H 4.307055 2.500513 0.000000 14 C 4.663355 5.259230 4.500911 0.000000 15 H 5.603224 5.887525 4.675244 1.080638 0.000000 16 H 4.959733 5.942230 5.475724 1.081856 1.804172 17 C 2.670291 4.509631 5.274855 2.977132 4.057675 18 H 3.748977 5.483306 5.954752 2.747185 3.776608 19 H 2.486300 4.691777 5.907705 4.057086 5.137612 16 17 18 19 16 H 0.000000 17 C 2.747937 0.000000 18 H 2.143630 1.079433 0.000000 19 H 3.776047 1.079965 1.800803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978206 1.1073678 0.9394798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8887325550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= -3.718426 -2.319455 -0.794933 Rot= 1.000000 -0.000007 -0.000038 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907584573378E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.90D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001665365 0.000022504 0.004359194 2 8 0.006095231 0.002686712 0.001560068 3 8 0.000629617 0.000025744 -0.000083708 4 6 -0.005368450 -0.002577982 -0.003272313 5 6 -0.000013870 -0.000352511 -0.000210880 6 6 -0.000043848 -0.000191421 0.000045466 7 6 -0.002869109 -0.001056063 -0.003519832 8 6 0.000251962 0.001378169 -0.000540392 9 6 -0.001052174 -0.000016377 0.001274964 10 1 -0.000174072 -0.000034308 -0.000100036 11 1 -0.000063084 0.000026831 -0.000100609 12 1 0.000280390 -0.000106849 0.000123028 13 1 0.000314399 -0.000081046 0.000070943 14 6 0.000146234 0.000218197 0.000115544 15 1 -0.000028699 0.000001891 -0.000020056 16 1 0.000086151 0.000064217 0.000067767 17 6 0.000116187 -0.000008380 0.000183384 18 1 0.000039148 0.000006959 0.000047990 19 1 -0.000011377 -0.000006288 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095231 RMS 0.001581224 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 = 0.000006225 at pt 44 Maximum DWI gradient std dev = 0.035444712 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 0.30510 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.565618 -0.124402 -0.407266 2 8 0 -0.708616 0.828076 -1.185249 3 8 0 -1.830264 -1.513871 -0.616248 4 6 0 0.903311 1.369185 -0.545546 5 6 0 1.466238 -0.001497 -0.375280 6 6 0 0.823918 -0.804364 0.698759 7 6 0 -0.247403 -0.106105 1.442819 8 6 0 -0.167301 1.288303 1.597536 9 6 0 0.433829 2.051689 0.602211 10 1 0 1.215322 1.932255 -1.429166 11 1 0 -0.781601 -0.700215 2.184942 12 1 0 -0.675591 1.773713 2.431199 13 1 0 0.408813 3.134880 0.625551 14 6 0 2.455141 -0.445605 -1.161191 15 1 0 2.905810 0.144128 -1.946634 16 1 0 2.884279 -1.435165 -1.074031 17 6 0 1.166701 -2.070746 0.976057 18 1 0 1.933188 -2.614184 0.445009 19 1 0 0.694607 -2.655814 1.751308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.498975 0.000000 3 O 1.429802 2.658303 0.000000 4 C 2.888864 1.816680 3.973594 0.000000 5 C 3.034514 2.464595 3.634868 1.491525 0.000000 6 C 2.719471 2.926261 3.045870 2.505776 1.486853 7 C 2.271748 2.827039 2.954152 2.730241 2.500598 8 C 2.823166 2.872060 3.939349 2.396988 2.867758 9 C 3.122852 2.448963 4.395905 1.415476 2.497385 10 H 3.606625 2.231646 4.670355 1.093244 2.216535 11 H 2.768715 3.701241 3.099741 3.817971 3.477890 12 H 3.528721 3.738183 4.629083 3.393756 3.951598 13 H 3.948166 3.138310 5.307205 2.175701 3.457842 14 C 4.103422 3.410601 4.450039 2.465899 1.338961 15 H 4.736605 3.756536 5.191270 2.733828 2.136054 16 H 4.686604 4.247766 4.737370 3.473890 2.134127 17 C 3.628692 4.073232 3.439091 3.770646 2.489503 18 H 4.378016 4.635301 4.062084 4.231911 2.777958 19 H 4.021953 4.767587 3.644767 4.638935 3.487576 6 7 8 9 10 6 C 0.000000 7 C 1.479500 0.000000 8 C 2.483863 1.405250 0.000000 9 C 2.884187 2.413871 1.390966 0.000000 10 H 3.488602 3.813498 3.389284 2.179791 0.000000 11 H 2.190269 1.090450 2.162548 3.399306 4.896873 12 H 3.449110 2.166553 1.090401 2.157146 4.301523 13 H 3.961732 3.406249 2.164835 1.083731 2.513688 14 C 2.499802 3.768272 4.182609 3.664938 2.695029 15 H 3.497430 4.636137 4.828487 4.030644 2.514542 16 H 2.790301 4.231828 4.885355 4.579590 3.775056 17 C 1.340939 2.465233 3.667289 4.203729 4.670275 18 H 2.137829 3.470023 4.579277 4.903383 4.969705 19 H 2.133646 2.735611 4.040123 4.852733 5.606865 11 12 13 14 15 11 H 0.000000 12 H 2.488413 0.000000 13 H 4.307753 2.507803 0.000000 14 C 4.662395 5.256626 4.494417 0.000000 15 H 5.601771 5.886204 4.668590 1.080652 0.000000 16 H 4.959812 5.937694 5.468256 1.082120 1.804457 17 C 2.671262 4.504591 5.272171 2.978084 4.058606 18 H 3.749763 5.477619 5.950466 2.748644 3.778126 19 H 2.488292 4.686193 5.906026 4.057974 5.138470 16 17 18 19 16 H 0.000000 17 C 2.748981 0.000000 18 H 2.145261 1.079276 0.000000 19 H 3.777193 1.079904 1.800620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995521 1.1124592 0.9420136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1667680466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000196 -0.000030 0.000088 Rot= 1.000000 -0.000020 -0.000043 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754162212985E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.75D-06 Max=8.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.21D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003641174 0.000303569 0.009659586 2 8 0.013484299 0.005899841 0.003341644 3 8 0.001389828 -0.000117356 -0.000197473 4 6 -0.012134951 -0.005488467 -0.006918779 5 6 -0.000030229 -0.000798385 -0.000348013 6 6 0.000115921 -0.000390042 0.000133386 7 6 -0.006413485 -0.001873586 -0.007856025 8 6 0.000404910 0.002489996 -0.000962508 9 6 -0.002056572 -0.000092448 0.002282938 10 1 -0.000438314 -0.000117854 -0.000187941 11 1 -0.000148060 0.000057201 -0.000227341 12 1 0.000599939 -0.000213361 0.000354018 13 1 0.000726360 -0.000100488 0.000169702 14 6 0.000396659 0.000410760 0.000200244 15 1 -0.000064965 -0.000000484 -0.000057901 16 1 0.000196872 0.000120189 0.000147191 17 6 0.000274343 -0.000076398 0.000377762 18 1 0.000087934 0.000009798 0.000098521 19 1 -0.000031666 -0.000022484 -0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.013484299 RMS 0.003473821 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 = 0.000004234 at pt 70 Maximum DWI gradient std dev = 0.011214123 at pt 14 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.61016 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.563042 -0.124146 -0.400189 2 8 0 -0.689038 0.836732 -1.180663 3 8 0 -1.828273 -1.514216 -0.616551 4 6 0 0.879707 1.358624 -0.558781 5 6 0 1.466232 -0.003046 -0.375802 6 6 0 0.824261 -0.805044 0.699064 7 6 0 -0.259820 -0.109511 1.427544 8 6 0 -0.166417 1.292981 1.595519 9 6 0 0.429845 2.051260 0.606658 10 1 0 1.205565 1.929673 -1.433583 11 1 0 -0.784904 -0.699153 2.179907 12 1 0 -0.662512 1.769621 2.441093 13 1 0 0.425825 3.134310 0.629613 14 6 0 2.455966 -0.444861 -1.160861 15 1 0 2.904415 0.144148 -1.948126 16 1 0 2.888809 -1.432784 -1.070710 17 6 0 1.167263 -2.070965 0.976764 18 1 0 1.935028 -2.613963 0.447302 19 1 0 0.693878 -2.656296 1.750978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.515358 0.000000 3 O 1.431592 2.672646 0.000000 4 C 2.861954 1.766372 3.948380 0.000000 5 C 3.031792 2.449126 3.632541 1.493868 0.000000 6 C 2.714995 2.918711 3.044618 2.503340 1.486830 7 C 2.244818 2.807552 2.934547 2.720189 2.498529 8 C 2.818096 2.861553 3.941494 2.395766 2.869031 9 C 3.117328 2.433412 4.394082 1.428415 2.501900 10 H 3.598786 2.201820 4.661768 1.094330 2.218615 11 H 2.755545 3.696155 3.094047 3.808646 3.476179 12 H 3.531316 3.740067 4.635922 3.398029 3.950797 13 H 3.953937 3.130317 5.314384 2.184342 3.454896 14 C 4.102915 3.396163 4.449100 2.469748 1.338317 15 H 4.735638 3.739195 5.188602 2.739466 2.135940 16 H 4.688402 4.238371 4.739594 3.477143 2.133254 17 C 3.625006 4.068789 3.438292 3.768643 2.488997 18 H 4.376520 4.630690 4.062469 4.231708 2.777436 19 H 4.016590 4.765315 3.642909 4.635635 3.487042 6 7 8 9 10 6 C 0.000000 7 C 1.479757 0.000000 8 C 2.487324 1.415599 0.000000 9 C 2.884887 2.412140 1.381435 0.000000 10 H 3.488876 3.806793 3.385731 2.186117 0.000000 11 H 2.189411 1.090615 2.166248 3.393449 4.891830 12 H 3.445875 2.172689 1.090087 2.153536 4.304468 13 H 3.960060 3.410157 2.161994 1.083300 2.513150 14 C 2.500303 3.766669 4.182657 3.668776 2.697461 15 H 3.497945 4.633775 4.827758 4.035777 2.517726 16 H 2.790791 4.231571 4.885998 4.582426 3.777712 17 C 1.340643 2.467199 3.671197 4.203986 4.670797 18 H 2.137610 3.471385 4.582432 4.904618 4.971365 19 H 2.133227 2.738662 4.044881 4.851832 5.606636 11 12 13 14 15 11 H 0.000000 12 H 2.485566 0.000000 13 H 4.308678 2.515614 0.000000 14 C 4.661398 5.253847 4.487509 0.000000 15 H 5.600258 5.884758 4.661461 1.080659 0.000000 16 H 4.959928 5.932962 5.460378 1.082345 1.804665 17 C 2.672148 4.499159 5.269262 2.978995 4.059483 18 H 3.750526 5.471583 5.945886 2.750012 3.779545 19 H 2.490218 4.680256 5.904272 4.058843 5.139293 16 17 18 19 16 H 0.000000 17 C 2.750118 0.000000 18 H 2.146914 1.079185 0.000000 19 H 3.778442 1.079867 1.800505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010510 1.1172331 0.9443298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4243278557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000226 -0.000034 0.000099 Rot= 1.000000 -0.000025 -0.000044 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483012534869E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005269980 0.000397839 0.015485296 2 8 0.020877310 0.009403531 0.004423957 3 8 0.002169266 -0.000391546 -0.000347123 4 6 -0.018861574 -0.008394285 -0.010468725 5 6 0.000052069 -0.001200430 -0.000429965 6 6 0.000354061 -0.000573623 0.000213109 7 6 -0.009992555 -0.002689257 -0.012268346 8 6 0.000439578 0.003517900 -0.001214585 9 6 -0.002950298 -0.000104568 0.003180790 10 1 -0.000614140 -0.000180779 -0.000244346 11 1 -0.000239356 0.000079951 -0.000360687 12 1 0.000948214 -0.000337536 0.000618760 13 1 0.001179750 -0.000126562 0.000264846 14 6 0.000658942 0.000591981 0.000298210 15 1 -0.000103119 -0.000003338 -0.000094395 16 1 0.000303530 0.000178736 0.000218088 17 6 0.000426268 -0.000140949 0.000595043 18 1 0.000137489 0.000014384 0.000150781 19 1 -0.000055416 -0.000041451 -0.000020709 ------------------------------------------------------------------- Cartesian Forces: Max 0.020877310 RMS 0.005380581 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 = 0.000004345 at pt 26 Maximum DWI gradient std dev = 0.006967117 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 0.91526 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.560634 -0.123962 -0.392778 2 8 0 -0.669497 0.845638 -1.176859 3 8 0 -1.826207 -1.514656 -0.616904 4 6 0 0.856170 1.348124 -0.571828 5 6 0 1.466327 -0.004529 -0.376282 6 6 0 0.824755 -0.805730 0.699319 7 6 0 -0.272373 -0.112874 1.412113 8 6 0 -0.165802 1.297382 1.593899 9 6 0 0.426136 2.050976 0.610744 10 1 0 1.196976 1.927163 -1.437285 11 1 0 -0.788601 -0.698183 2.174452 12 1 0 -0.648705 1.765011 2.451460 13 1 0 0.443730 3.133456 0.633631 14 6 0 2.456814 -0.444118 -1.160487 15 1 0 2.902897 0.144157 -1.949633 16 1 0 2.893416 -1.430300 -1.067471 17 6 0 1.167803 -2.071161 0.977530 18 1 0 1.937017 -2.613667 0.449680 19 1 0 0.693022 -2.656892 1.750571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.532656 0.000000 3 O 1.433454 2.687474 0.000000 4 C 2.835496 1.716454 3.923351 0.000000 5 C 3.029361 2.434225 3.630311 1.496730 0.000000 6 C 2.710639 2.912019 3.043456 2.501178 1.486760 7 C 2.217514 2.789127 2.914842 2.710009 2.496632 8 C 2.812945 2.852171 3.943622 2.395282 2.870615 9 C 3.112020 2.418424 4.392482 1.441321 2.506257 10 H 3.592008 2.172841 4.653899 1.095651 2.220296 11 H 2.741611 3.691728 3.087867 3.799302 3.474493 12 H 3.534052 3.743043 4.643014 3.402750 3.949779 13 H 3.960021 3.122700 5.321785 2.193319 3.451461 14 C 4.102653 3.381946 4.448124 2.474007 1.337640 15 H 4.734849 3.721727 5.185774 2.745355 2.135714 16 H 4.690446 4.229209 4.741832 3.480757 2.132404 17 C 3.621284 4.065069 3.437444 3.766847 2.488552 18 H 4.375149 4.626698 4.062915 4.231725 2.776934 19 H 4.011065 4.763824 3.640901 4.632527 3.486622 6 7 8 9 10 6 C 0.000000 7 C 1.480478 0.000000 8 C 2.490895 1.425913 0.000000 9 C 2.885744 2.410883 1.372912 0.000000 10 H 3.488887 3.799975 3.382582 2.191791 0.000000 11 H 2.188721 1.090981 2.169609 3.388015 4.886676 12 H 3.442352 2.179064 1.089625 2.150649 4.307571 13 H 3.958116 3.414308 2.159817 1.082864 2.512214 14 C 2.500652 3.765163 4.183011 3.672384 2.699404 15 H 3.498272 4.631386 4.827365 4.040524 2.520273 16 H 2.791235 4.231568 4.886917 4.585103 3.779845 17 C 1.340298 2.469384 3.674983 4.204358 4.671058 18 H 2.137307 3.472988 4.585564 4.905875 4.972669 19 H 2.132905 2.742001 4.049495 4.851233 5.606243 11 12 13 14 15 11 H 0.000000 12 H 2.482666 0.000000 13 H 4.309783 2.523996 0.000000 14 C 4.660374 5.250777 4.480000 0.000000 15 H 5.598640 5.883082 4.653672 1.080652 0.000000 16 H 4.960172 5.927859 5.451842 1.082511 1.804776 17 C 2.673052 4.493149 5.265984 2.979923 4.060353 18 H 3.751388 5.464971 5.940805 2.751322 3.780902 19 H 2.492273 4.673832 5.902358 4.059753 5.140130 16 17 18 19 16 H 0.000000 17 C 2.751449 0.000000 18 H 2.148675 1.079180 0.000000 19 H 3.779898 1.079857 1.800475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024490 1.1217842 0.9465046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6709614638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000251 -0.000041 0.000106 Rot= 1.000000 -0.000031 -0.000043 0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105581910395E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006497706 0.000449856 0.021000706 2 8 0.026668003 0.012298735 0.004631775 3 8 0.002948107 -0.000602027 -0.000542374 4 6 -0.024149813 -0.010635230 -0.013143920 5 6 0.000098368 -0.001494739 -0.000511333 6 6 0.000569942 -0.000741018 0.000188059 7 6 -0.013082725 -0.003283276 -0.016036660 8 6 0.000292570 0.004069296 -0.001209211 9 6 -0.003471597 -0.000081574 0.003604130 10 1 -0.000706714 -0.000232673 -0.000264277 11 1 -0.000358940 0.000087727 -0.000517006 12 1 0.001272909 -0.000472140 0.000859262 13 1 0.001599037 -0.000173682 0.000336327 14 6 0.000907217 0.000777788 0.000422674 15 1 -0.000144759 -0.000003146 -0.000128148 16 1 0.000408935 0.000239960 0.000282327 17 6 0.000541666 -0.000170858 0.000850523 18 1 0.000194296 0.000029319 0.000213007 19 1 -0.000084209 -0.000062315 -0.000035861 ------------------------------------------------------------------- Cartesian Forces: Max 0.026668003 RMS 0.006934355 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 = 0.000008492 at pt 27 Maximum DWI gradient std dev = 0.005787742 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 1.22037 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.558280 -0.123784 -0.384873 2 8 0 -0.650151 0.854633 -1.173855 3 8 0 -1.823962 -1.515102 -0.617346 4 6 0 0.832794 1.337809 -0.584534 5 6 0 1.466413 -0.005970 -0.376775 6 6 0 0.825315 -0.806451 0.699442 7 6 0 -0.285268 -0.116079 1.396317 8 6 0 -0.165494 1.301276 1.592651 9 6 0 0.422789 2.050743 0.614271 10 1 0 1.189282 1.924594 -1.440397 11 1 0 -0.793168 -0.697381 2.168088 12 1 0 -0.633998 1.759704 2.462339 13 1 0 0.462713 3.132162 0.637589 14 6 0 2.457723 -0.443320 -1.160043 15 1 0 2.901167 0.144189 -1.951216 16 1 0 2.898364 -1.427542 -1.064118 17 6 0 1.168333 -2.071319 0.978419 18 1 0 1.939353 -2.613190 0.452395 19 1 0 0.691966 -2.657620 1.750066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.550641 0.000000 3 O 1.435409 2.702439 0.000000 4 C 2.809511 1.667299 3.898530 0.000000 5 C 3.026997 2.419879 3.627936 1.500126 0.000000 6 C 2.706159 2.906104 3.042168 2.499300 1.486613 7 C 2.189351 2.771499 2.894768 2.699560 2.494868 8 C 2.807356 2.843930 3.945452 2.395423 2.872395 9 C 3.106685 2.404012 4.390903 1.453792 2.510258 10 H 3.585955 2.144615 4.646349 1.097224 2.221524 11 H 2.726173 3.687516 3.080559 3.789812 3.472763 12 H 3.536728 3.747175 4.650251 3.407772 3.948405 13 H 3.966236 3.115595 5.329241 2.202327 3.447350 14 C 4.102593 3.368050 4.447029 2.478715 1.336967 15 H 4.734121 3.704171 5.182596 2.751493 2.135399 16 H 4.692849 4.220465 4.744221 3.484788 2.131617 17 C 3.617440 4.062063 3.436520 3.765310 2.488186 18 H 4.373968 4.623420 4.063580 4.232031 2.776471 19 H 4.005235 4.763036 3.638665 4.629649 3.486326 6 7 8 9 10 6 C 0.000000 7 C 1.481770 0.000000 8 C 2.494402 1.435893 0.000000 9 C 2.886666 2.409992 1.365653 0.000000 10 H 3.488551 3.792834 3.379840 2.196607 0.000000 11 H 2.188220 1.091560 2.172494 3.383059 4.881190 12 H 3.438394 2.185538 1.089040 2.148688 4.310787 13 H 3.955753 3.418511 2.158456 1.082407 2.510806 14 C 2.500861 3.763784 4.183565 3.675527 2.700844 15 H 3.498409 4.628940 4.827241 4.044629 2.522167 16 H 2.791671 4.231925 4.887954 4.587366 3.781450 17 C 1.339918 2.471954 3.678420 4.204740 4.671020 18 H 2.136918 3.474981 4.588422 4.906979 4.973605 19 H 2.132703 2.745825 4.053749 4.850895 5.605628 11 12 13 14 15 11 H 0.000000 12 H 2.479755 0.000000 13 H 4.311040 2.533008 0.000000 14 C 4.659324 5.247257 4.471646 0.000000 15 H 5.596875 5.881049 4.644991 1.080631 0.000000 16 H 4.960614 5.922163 5.442343 1.082616 1.804796 17 C 2.674042 4.486329 5.262155 2.980927 4.061275 18 H 3.752412 5.457491 5.934967 2.752635 3.782270 19 H 2.494575 4.666719 5.900148 4.060759 5.141030 16 17 18 19 16 H 0.000000 17 C 2.753073 0.000000 18 H 2.150645 1.079258 0.000000 19 H 3.781655 1.079867 1.800527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038670 1.1261799 0.9485958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9138074536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 -0.000041 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347167000058E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007335367 0.000599309 0.025588155 2 8 0.029652288 0.013909675 0.003918091 3 8 0.003707367 -0.000628258 -0.000783937 4 6 -0.026966783 -0.011742389 -0.014400502 5 6 0.000036597 -0.001656271 -0.000609610 6 6 0.000658535 -0.000879472 0.000021714 7 6 -0.015337789 -0.003498905 -0.018734889 8 6 0.000000100 0.003952765 -0.001028544 9 6 -0.003516222 -0.000122086 0.003438031 10 1 -0.000719621 -0.000269921 -0.000253305 11 1 -0.000510299 0.000076514 -0.000695076 12 1 0.001531632 -0.000606754 0.001032474 13 1 0.001924013 -0.000243493 0.000376144 14 6 0.001127965 0.000975785 0.000567588 15 1 -0.000187065 0.000001420 -0.000157236 16 1 0.000509852 0.000303152 0.000341298 17 6 0.000611403 -0.000146774 0.001142834 18 1 0.000260147 0.000057683 0.000289917 19 1 -0.000117485 -0.000081979 -0.000053148 ------------------------------------------------------------------- Cartesian Forces: Max 0.029652288 RMS 0.007882872 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 = 0.000010613 at pt 28 Maximum DWI gradient std dev = 0.004917799 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.52546 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.555888 -0.123547 -0.376256 2 8 0 -0.631284 0.863537 -1.171784 3 8 0 -1.821401 -1.515461 -0.617922 4 6 0 0.809866 1.327818 -0.596759 5 6 0 1.466397 -0.007390 -0.377329 6 6 0 0.825836 -0.807229 0.699355 7 6 0 -0.298766 -0.119080 1.379851 8 6 0 -0.165499 1.304515 1.591684 9 6 0 0.419845 2.050445 0.617174 10 1 0 1.182378 1.921927 -1.443020 11 1 0 -0.799062 -0.696827 2.160324 12 1 0 -0.618153 1.753458 2.473778 13 1 0 0.483029 3.130243 0.641534 14 6 0 2.458739 -0.442406 -1.159499 15 1 0 2.899146 0.144286 -1.952937 16 1 0 2.903924 -1.424330 -1.060444 17 6 0 1.168862 -2.071411 0.979506 18 1 0 1.942250 -2.612407 0.455752 19 1 0 0.690625 -2.658486 1.749438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.569106 0.000000 3 O 1.437471 2.717126 0.000000 4 C 2.784219 1.619605 3.874048 0.000000 5 C 3.024517 2.406228 3.625159 1.503982 0.000000 6 C 2.701290 2.901003 3.040505 2.497718 1.486375 7 C 2.159696 2.754440 2.873916 2.688785 2.493182 8 C 2.800953 2.836930 3.946725 2.396073 2.874228 9 C 3.101076 2.390396 4.389116 1.465585 2.513760 10 H 3.580510 2.117339 4.638869 1.099039 2.222302 11 H 2.708445 3.683182 3.071480 3.780125 3.470923 12 H 3.539095 3.752633 4.657493 3.413005 3.946485 13 H 3.972434 3.109304 5.336590 2.211092 3.442359 14 C 4.102727 3.354679 4.445711 2.483778 1.336328 15 H 4.733390 3.686659 5.178859 2.757726 2.135021 16 H 4.695750 4.212413 4.746875 3.489183 2.130927 17 C 3.613381 4.059863 3.435480 3.764073 2.487912 18 H 4.373058 4.621053 4.064620 4.232664 2.776071 19 H 3.998913 4.762942 3.636092 4.627038 3.486154 6 7 8 9 10 6 C 0.000000 7 C 1.483696 0.000000 8 C 2.497691 1.445426 0.000000 9 C 2.887540 2.409340 1.359673 0.000000 10 H 3.487863 3.785247 3.377484 2.200539 0.000000 11 H 2.187902 1.092349 2.174884 3.378543 4.875250 12 H 3.433773 2.192050 1.088363 2.147701 4.314116 13 H 3.952790 3.422632 2.157929 1.081919 2.508880 14 C 2.500961 3.762535 4.184180 3.678038 2.701768 15 H 3.498378 4.626389 4.827268 4.047943 2.523353 16 H 2.792159 4.232722 4.888939 4.589021 3.782528 17 C 1.339517 2.475036 3.681325 4.204998 4.670712 18 H 2.136443 3.477469 4.590776 4.907745 4.974226 19 H 2.132629 2.750285 4.057487 4.850709 5.604800 11 12 13 14 15 11 H 0.000000 12 H 2.476868 0.000000 13 H 4.312417 2.542687 0.000000 14 C 4.658243 5.243070 4.462171 0.000000 15 H 5.594920 5.878488 4.635174 1.080606 0.000000 16 H 4.961322 5.915579 5.431537 1.082671 1.804750 17 C 2.675171 4.478380 5.257546 2.982077 4.062316 18 H 3.753640 5.448749 5.928058 2.754034 3.783753 19 H 2.497219 4.658628 5.897451 4.061915 5.142049 16 17 18 19 16 H 0.000000 17 C 2.755095 0.000000 18 H 2.152949 1.079409 0.000000 19 H 3.783816 1.079891 1.800643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054287 1.1304706 0.9506475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1579536485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 -0.000037 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833471332481E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.20D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007743506 0.000890726 0.028915135 2 8 0.029246784 0.013926717 0.002314533 3 8 0.004436968 -0.000422305 -0.001060128 4 6 -0.026748999 -0.011532621 -0.014088394 5 6 -0.000134264 -0.001687162 -0.000716367 6 6 0.000548555 -0.000976933 -0.000270855 7 6 -0.016605235 -0.003347783 -0.020216509 8 6 -0.000343694 0.003232212 -0.000826944 9 6 -0.003131936 -0.000289990 0.002837445 10 1 -0.000654872 -0.000282765 -0.000219027 11 1 -0.000678117 0.000046828 -0.000876674 12 1 0.001697242 -0.000731941 0.001112605 13 1 0.002118051 -0.000330033 0.000389001 14 6 0.001315429 0.001184573 0.000719225 15 1 -0.000223645 0.000011048 -0.000178371 16 1 0.000598247 0.000364343 0.000392913 17 6 0.000637215 -0.000057286 0.001460324 18 1 0.000332217 0.000098451 0.000381929 19 1 -0.000153451 -0.000096080 -0.000069841 ------------------------------------------------------------------- Cartesian Forces: Max 0.029246784 RMS 0.008129939 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004633624 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.83053 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.553395 -0.123188 -0.366611 2 8 0 -0.613369 0.872120 -1.170950 3 8 0 -1.818326 -1.515623 -0.618695 4 6 0 0.787948 1.318353 -0.608335 5 6 0 1.466205 -0.008812 -0.377985 6 6 0 0.826180 -0.808094 0.698968 7 6 0 -0.313198 -0.121882 1.362296 8 6 0 -0.165802 1.306968 1.590853 9 6 0 0.417347 2.049940 0.619474 10 1 0 1.176365 1.919221 -1.445218 11 1 0 -0.806788 -0.696626 2.150618 12 1 0 -0.600859 1.745922 2.485820 13 1 0 0.505013 3.127473 0.645616 14 6 0 2.459921 -0.441293 -1.158815 15 1 0 2.896769 0.144511 -1.954844 16 1 0 2.910394 -1.420459 -1.056232 17 6 0 1.169405 -2.071391 0.980894 18 1 0 1.945985 -2.611154 0.460167 19 1 0 0.688872 -2.659480 1.748659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.587845 0.000000 3 O 1.439656 2.730975 0.000000 4 C 2.760138 1.574594 3.850219 0.000000 5 C 3.021787 2.393630 3.621680 1.508132 0.000000 6 C 2.695725 2.896897 3.038132 2.496454 1.486039 7 C 2.127724 2.737787 2.851710 2.677720 2.491513 8 C 2.793282 2.831424 3.947145 2.397123 2.875943 9 C 3.094944 2.378078 4.386860 1.476510 2.516643 10 H 3.575811 2.091600 4.631357 1.101037 2.222680 11 H 2.687507 3.678477 3.059912 3.770298 3.468922 12 H 3.540799 3.759741 4.664538 3.418391 3.943757 13 H 3.978498 3.104401 5.343662 2.219315 3.436267 14 C 4.103107 3.342202 4.444020 2.488951 1.335742 15 H 4.732664 3.669465 5.174307 2.763714 2.134597 16 H 4.699351 4.205470 4.749872 3.493777 2.130363 17 C 3.609004 4.058691 3.434254 3.763180 2.487745 18 H 4.372550 4.619960 4.066223 4.233648 2.775765 19 H 3.991855 4.763628 3.633018 4.624759 3.486102 6 7 8 9 10 6 C 0.000000 7 C 1.486295 0.000000 8 C 2.500595 1.454502 0.000000 9 C 2.888222 2.408795 1.354860 0.000000 10 H 3.486892 3.777173 3.375499 2.203668 0.000000 11 H 2.187760 1.093350 2.176830 3.374394 4.868839 12 H 3.428159 2.198578 1.087621 2.147653 4.317594 13 H 3.949010 3.426574 2.158171 1.081409 2.506426 14 C 2.501002 3.761411 4.184676 3.679765 2.702142 15 H 3.498216 4.623664 4.827279 4.050347 2.523709 16 H 2.792788 4.234043 4.889673 4.589874 3.783071 17 C 1.339106 2.478743 3.683496 4.204948 4.670231 18 H 2.135887 3.480549 4.592361 4.907944 4.974646 19 H 2.132683 2.755508 4.060552 4.850508 5.603839 11 12 13 14 15 11 H 0.000000 12 H 2.474026 0.000000 13 H 4.313883 2.553035 0.000000 14 C 4.657138 5.237905 4.451262 0.000000 15 H 5.592733 5.875152 4.623954 1.080586 0.000000 16 H 4.962385 5.907706 5.419024 1.082688 1.804666 17 C 2.676485 4.468838 5.251859 2.983456 4.063566 18 H 3.755103 5.438179 5.919682 2.755636 3.785493 19 H 2.500274 4.649127 5.894009 4.063296 5.143259 16 17 18 19 16 H 0.000000 17 C 2.757651 0.000000 18 H 2.155761 1.079619 0.000000 19 H 3.786522 1.079918 1.800800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072688 1.1346803 0.9526899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4057472185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000337 -0.000076 0.000117 Rot= 1.000000 -0.000048 -0.000031 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130992725752E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007608241 0.001310936 0.030802569 2 8 0.025476399 0.012357749 -0.000041892 3 8 0.005129278 0.000002449 -0.001354466 4 6 -0.023450792 -0.010059908 -0.012369913 5 6 -0.000361965 -0.001606112 -0.000810687 6 6 0.000209876 -0.001029371 -0.000655848 7 6 -0.016831353 -0.002942522 -0.020460499 8 6 -0.000645213 0.002089499 -0.000737886 9 6 -0.002418273 -0.000591033 0.002056122 10 1 -0.000517424 -0.000261409 -0.000169546 11 1 -0.000835094 0.000002522 -0.001031988 12 1 0.001751167 -0.000838038 0.001086506 13 1 0.002160495 -0.000421661 0.000387810 14 6 0.001469558 0.001391128 0.000863616 15 1 -0.000245787 0.000026173 -0.000186528 16 1 0.000662472 0.000416569 0.000430590 17 6 0.000623495 0.000104554 0.001788619 18 1 0.000404351 0.000148668 0.000486078 19 1 -0.000189431 -0.000100193 -0.000082657 ------------------------------------------------------------------- Cartesian Forces: Max 0.030802569 RMS 0.007718267 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= -0.0008612826 Current lowest Hessian eigenvalue = 0.0001212442 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010571 at pt 19 Maximum DWI gradient std dev = 0.005031378 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30496 NET REACTION COORDINATE UP TO THIS POINT = 2.13548 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.550798 -0.122616 -0.355516 2 8 0 -0.597209 0.880026 -1.171881 3 8 0 -1.814437 -1.515439 -0.619767 4 6 0 0.768022 1.309763 -0.619006 5 6 0 1.465777 -0.010260 -0.378791 6 6 0 0.826138 -0.809087 0.698138 7 6 0 -0.328920 -0.124530 1.343185 8 6 0 -0.166392 1.308440 1.589947 9 6 0 0.415401 2.049044 0.621236 10 1 0 1.171587 1.916657 -1.447009 11 1 0 -0.816914 -0.696934 2.138377 12 1 0 -0.581836 1.736605 2.498409 13 1 0 0.528987 3.123579 0.650131 14 6 0 2.461368 -0.439875 -1.157926 15 1 0 2.894013 0.144969 -1.956948 16 1 0 2.918104 -1.415684 -1.051264 17 6 0 1.169975 -2.071176 0.982748 18 1 0 1.950947 -2.609184 0.466260 19 1 0 0.686521 -2.660568 1.747712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.606572 0.000000 3 O 1.441974 2.743123 0.000000 4 C 2.738259 1.534340 3.827644 0.000000 5 C 3.018757 2.382754 3.617103 1.512292 0.000000 6 C 2.689099 2.894130 3.034541 2.495550 1.485611 7 C 2.092505 2.721520 2.827467 2.666584 2.489819 8 C 2.783762 2.827868 3.946287 2.398459 2.877304 9 C 3.088056 2.367964 4.383812 1.486297 2.518746 10 H 3.572306 2.068560 4.623846 1.103075 2.222757 11 H 2.662317 3.673266 3.045055 3.760587 3.466747 12 H 3.541254 3.768952 4.670987 3.423827 3.939866 13 H 3.984296 3.101867 5.350212 2.226607 3.428879 14 C 4.103899 3.331250 4.441729 2.493810 1.335223 15 H 4.732075 3.653119 5.168608 2.768876 2.134136 16 H 4.703953 4.200268 4.753218 3.498251 2.129950 17 C 3.604225 4.058935 3.432726 3.762702 2.487701 18 H 4.372705 4.620735 4.068642 4.235004 2.775591 19 H 3.983763 4.765269 3.629197 4.622934 3.486171 6 7 8 9 10 6 C 0.000000 7 C 1.489585 0.000000 8 C 2.502871 1.463116 0.000000 9 C 2.888518 2.408246 1.351066 0.000000 10 H 3.485781 3.768707 3.373903 2.206123 0.000000 11 H 2.187804 1.094584 2.178412 3.370566 4.862097 12 H 3.421099 2.205070 1.086840 2.148460 4.321254 13 H 3.944169 3.430239 2.159059 1.080908 2.503516 14 C 2.501054 3.760413 4.184798 3.680505 2.701915 15 H 3.497973 4.620694 4.827030 4.051673 2.523028 16 H 2.793687 4.235992 4.889884 4.589675 3.783045 17 C 1.338691 2.483149 3.684613 4.204317 4.669746 18 H 2.135254 3.484293 4.592774 4.907240 4.975061 19 H 2.132857 2.761567 4.062681 4.850041 5.602903 11 12 13 14 15 11 H 0.000000 12 H 2.471234 0.000000 13 H 4.315396 2.563934 0.000000 14 C 4.656052 5.231343 4.438623 0.000000 15 H 5.590301 5.870694 4.611110 1.080584 0.000000 16 H 4.963947 5.898024 5.404400 1.082676 1.804572 17 C 2.678011 4.457047 5.244710 2.985184 4.065147 18 H 3.756824 5.424988 5.909344 2.757610 3.787700 19 H 2.503756 4.637608 5.889470 4.065008 5.144761 16 17 18 19 16 H 0.000000 17 C 2.760947 0.000000 18 H 2.159332 1.079875 0.000000 19 H 3.789982 1.079945 1.800980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095449 1.1387836 0.9547387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6556078279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000381 -0.000091 0.000126 Rot= 1.000000 -0.000057 -0.000022 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173992537810E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006755916 0.001835501 0.031066812 2 8 0.019091740 0.009516997 -0.002792403 3 8 0.005765966 0.000585829 -0.001650744 4 6 -0.017726062 -0.007628791 -0.009684997 5 6 -0.000568926 -0.001432950 -0.000872486 6 6 -0.000340613 -0.001041978 -0.001097029 7 6 -0.015975464 -0.002430392 -0.019438766 8 6 -0.000836713 0.000730694 -0.000829423 9 6 -0.001472963 -0.000984152 0.001319481 10 1 -0.000327000 -0.000204253 -0.000113491 11 1 -0.000943751 -0.000050418 -0.001121011 12 1 0.001676948 -0.000911993 0.000950234 13 1 0.002040882 -0.000502048 0.000387272 14 6 0.001595075 0.001568279 0.000988421 15 1 -0.000242779 0.000047118 -0.000174792 16 1 0.000688139 0.000449922 0.000443705 17 6 0.000573984 0.000338840 0.002111107 18 1 0.000467060 0.000204048 0.000595585 19 1 -0.000221439 -0.000090251 -0.000087475 ------------------------------------------------------------------- Cartesian Forces: Max 0.031066812 RMS 0.006824662 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 = 0.000008956 at pt 33 Maximum DWI gradient std dev = 0.005889934 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30472 NET REACTION COORDINATE UP TO THIS POINT = 2.44020 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.548251 -0.121686 -0.342593 2 8 0 -0.584005 0.886678 -1.175265 3 8 0 -1.809308 -1.514697 -0.621293 4 6 0 0.751520 1.302585 -0.628407 5 6 0 1.465077 -0.011735 -0.379799 6 6 0 0.825388 -0.810267 0.696634 7 6 0 -0.346041 -0.127108 1.322347 8 6 0 -0.167239 1.308591 1.588681 9 6 0 0.414264 2.047511 0.622541 10 1 0 1.168584 1.914547 -1.448379 11 1 0 -0.829823 -0.697978 2.123255 12 1 0 -0.561240 1.724993 2.511117 13 1 0 0.554860 3.118281 0.655556 14 6 0 2.463219 -0.438022 -1.156745 15 1 0 2.891019 0.145847 -1.959122 16 1 0 2.927299 -1.409794 -1.045410 17 6 0 1.170576 -2.070616 0.985305 18 1 0 1.957626 -2.606147 0.474901 19 1 0 0.683334 -2.661631 1.746639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.624780 0.000000 3 O 1.444404 2.752245 0.000000 4 C 2.720143 1.501885 3.807225 0.000000 5 C 3.015562 2.374583 3.610929 1.516049 0.000000 6 C 2.681100 2.893098 3.028989 2.495062 1.485115 7 C 2.053622 2.706004 2.800766 2.655956 2.488124 8 C 2.771769 2.826854 3.943518 2.399923 2.877956 9 C 3.080318 2.361393 4.379580 1.494498 2.519798 10 H 3.570742 2.050043 4.616452 1.104897 2.222686 11 H 2.632234 3.667668 3.026377 3.751604 3.464502 12 H 3.539502 3.780569 4.676030 3.429048 3.934409 13 H 3.989582 3.103059 5.355756 2.232485 3.420154 14 C 4.105460 3.322762 4.438516 2.497752 1.334786 15 H 4.732003 3.638551 5.161421 2.772418 2.133636 16 H 4.709959 4.197606 4.756713 3.502129 2.129719 17 C 3.599119 4.061059 3.430730 3.762733 2.487817 18 H 4.374015 4.624149 4.072185 4.236763 2.775625 19 H 3.974441 4.768035 3.624337 4.621742 3.486375 6 7 8 9 10 6 C 0.000000 7 C 1.493475 0.000000 8 C 2.504120 1.471100 0.000000 9 C 2.888150 2.407646 1.348175 0.000000 10 H 3.484750 3.760236 3.372735 2.208028 0.000000 11 H 2.188054 1.096079 2.179703 3.367136 4.855460 12 H 3.412130 2.211281 1.086054 2.149964 4.325024 13 H 3.938067 3.433480 2.160354 1.080466 2.500435 14 C 2.501214 3.759589 4.184176 3.679938 2.701057 15 H 3.497718 4.617478 4.826160 4.051620 2.521099 16 H 2.795028 4.238668 4.889194 4.588067 3.782421 17 C 1.338269 2.488161 3.684135 4.202686 4.669513 18 H 2.134552 3.488650 4.591376 4.905129 4.975768 19 H 2.133128 2.768292 4.063384 4.848918 5.602233 11 12 13 14 15 11 H 0.000000 12 H 2.468474 0.000000 13 H 4.316865 2.574886 0.000000 14 C 4.655116 5.222949 4.424202 0.000000 15 H 5.587710 5.864710 4.596689 1.080613 0.000000 16 H 4.966194 5.886058 5.387506 1.082639 1.804495 17 C 2.679676 4.442290 5.235695 2.987418 4.067220 18 H 3.758730 5.408293 5.896564 2.760192 3.790668 19 H 2.507472 4.623404 5.883397 4.067194 5.146695 16 17 18 19 16 H 0.000000 17 C 2.765242 0.000000 18 H 2.163995 1.080163 0.000000 19 H 3.794472 1.079969 1.801171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124210 1.1426563 0.9567912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9004572285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000431 -0.000104 0.000143 Rot= 1.000000 -0.000067 -0.000006 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210215656992E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.63D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005027258 0.002452525 0.029460039 2 8 0.011823000 0.006096345 -0.005213103 3 8 0.006297463 0.001223163 -0.001936589 4 6 -0.011203942 -0.004887535 -0.006791574 5 6 -0.000685429 -0.001183379 -0.000899347 6 6 -0.001005913 -0.001027357 -0.001547254 7 6 -0.014016397 -0.001965847 -0.017101080 8 6 -0.000875737 -0.000614323 -0.001079170 9 6 -0.000417321 -0.001402937 0.000766009 10 1 -0.000133909 -0.000126522 -0.000063718 11 1 -0.000957367 -0.000103974 -0.001095836 12 1 0.001465853 -0.000932740 0.000718591 13 1 0.001769402 -0.000550598 0.000394049 14 6 0.001696220 0.001678711 0.001084382 15 1 -0.000203545 0.000073629 -0.000136155 16 1 0.000661609 0.000452718 0.000421810 17 6 0.000495892 0.000624393 0.002401161 18 1 0.000505428 0.000257102 0.000696602 19 1 -0.000242566 -0.000063373 -0.000078817 ------------------------------------------------------------------- Cartesian Forces: Max 0.029460039 RMS 0.005732376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006605 at pt 33 Maximum DWI gradient std dev = 0.006678228 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30433 NET REACTION COORDINATE UP TO THIS POINT = 2.74453 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.546224 -0.120177 -0.327902 2 8 0 -0.574810 0.891407 -1.181479 3 8 0 -1.802469 -1.513143 -0.623488 4 6 0 0.739574 1.297275 -0.636327 5 6 0 1.464111 -0.013177 -0.381080 6 6 0 0.823565 -0.811697 0.694171 7 6 0 -0.363882 -0.129773 1.300611 8 6 0 -0.168242 1.307012 1.586742 9 6 0 0.414321 2.045049 0.623476 10 1 0 1.167613 1.913201 -1.449429 11 1 0 -0.844957 -0.700016 2.105970 12 1 0 -0.540263 1.710993 2.522846 13 1 0 0.581609 3.111438 0.662373 14 6 0 2.465644 -0.435626 -1.155168 15 1 0 2.888304 0.147429 -1.960943 16 1 0 2.937859 -1.402806 -1.038795 17 6 0 1.171201 -2.069518 0.988846 18 1 0 1.966381 -2.601711 0.486992 19 1 0 0.679147 -2.662383 1.745667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.641810 0.000000 3 O 1.446854 2.756875 0.000000 4 C 2.707244 1.479705 3.789538 0.000000 5 C 3.012705 2.369833 3.602666 1.519009 0.000000 6 C 2.671841 2.893801 3.020647 2.495004 1.484620 7 C 2.012480 2.692224 2.772255 2.646849 2.486612 8 C 2.757093 2.828617 3.938158 2.401304 2.877463 9 C 3.071979 2.359477 4.373763 1.500687 2.519421 10 H 3.571745 2.037621 4.609056 1.106217 2.222659 11 H 2.598408 3.662367 3.004654 3.744343 3.462508 12 H 3.534388 3.794066 4.678422 3.433587 3.927220 13 H 3.993952 3.108960 5.359479 2.236686 3.410399 14 C 4.108401 3.317541 4.434018 2.500292 1.334446 15 H 4.733231 3.626876 5.152634 2.773769 2.133094 16 H 4.717786 4.197931 4.759765 3.504979 2.129693 17 C 3.594183 4.065212 3.428103 3.763348 2.488178 18 H 4.377265 4.630694 4.077054 4.238985 2.776029 19 H 3.964186 4.771794 3.618296 4.621303 3.486763 6 7 8 9 10 6 C 0.000000 7 C 1.497605 0.000000 8 C 2.503855 1.478005 0.000000 9 C 2.886776 2.407065 1.346090 0.000000 10 H 3.484029 3.752591 3.371989 2.209473 0.000000 11 H 2.188519 1.097822 2.180758 3.364365 4.849764 12 H 3.401183 2.216616 1.085307 2.151843 4.328591 13 H 3.930717 3.436095 2.161639 1.080131 2.497776 14 C 2.501581 3.759071 4.182369 3.677669 2.699716 15 H 3.497528 4.614249 4.824228 4.049788 2.518010 16 H 2.796930 4.242043 4.887169 4.584658 3.781308 17 C 1.337833 2.493249 3.681377 4.199526 4.669823 18 H 2.133800 3.493219 4.587394 4.901010 4.977167 19 H 2.133434 2.774906 4.061949 4.846583 5.602072 11 12 13 14 15 11 H 0.000000 12 H 2.465682 0.000000 13 H 4.318130 2.584802 0.000000 14 C 4.654568 5.212604 4.408481 0.000000 15 H 5.585265 5.856976 4.581264 1.080680 0.000000 16 H 4.969221 5.871828 5.368825 1.082574 1.804450 17 C 2.681118 4.424311 5.224606 2.990314 4.069957 18 H 3.760472 5.387707 5.881193 2.763671 3.794747 19 H 2.510696 4.606234 5.875377 4.069996 5.149212 16 17 18 19 16 H 0.000000 17 C 2.770725 0.000000 18 H 2.170063 1.080462 0.000000 19 H 3.800204 1.079993 1.801365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159809 1.1460520 0.9588414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1304032452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000472 -0.000112 0.000173 Rot= 1.000000 -0.000074 0.000017 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239388114149E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002470765 0.003134460 0.025869875 2 8 0.005917231 0.003026417 -0.006421204 3 8 0.006626949 0.001784086 -0.002211812 4 6 -0.006029607 -0.002688133 -0.004544460 5 6 -0.000696645 -0.000893781 -0.000921123 6 6 -0.001570180 -0.001000127 -0.001922835 7 6 -0.011110728 -0.001669802 -0.013559270 8 6 -0.000744407 -0.001673767 -0.001346421 9 6 0.000543845 -0.001777723 0.000411334 10 1 -0.000010046 -0.000058692 -0.000039764 11 1 -0.000839126 -0.000148134 -0.000926291 12 1 0.001143458 -0.000873410 0.000446807 13 1 0.001402621 -0.000550699 0.000393084 14 6 0.001767536 0.001697315 0.001149015 15 1 -0.000124468 0.000103616 -0.000070252 16 1 0.000582069 0.000418441 0.000366357 17 6 0.000412951 0.000896349 0.002612710 18 1 0.000499949 0.000294061 0.000764763 19 1 -0.000242167 -0.000020477 -0.000050513 ------------------------------------------------------------------- Cartesian Forces: Max 0.025869875 RMS 0.004660514 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 = 0.000004263 at pt 33 Maximum DWI gradient std dev = 0.006755811 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 3.04866 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.545524 -0.117781 -0.312106 2 8 0 -0.569476 0.893889 -1.190052 3 8 0 -1.793482 -1.510521 -0.626681 4 6 0 0.731609 1.293599 -0.643228 5 6 0 1.462893 -0.014528 -0.382784 6 6 0 0.820505 -0.813444 0.690507 7 6 0 -0.380978 -0.132812 1.279911 8 6 0 -0.169171 1.303488 1.583983 9 6 0 0.415869 2.041346 0.624086 10 1 0 1.167883 1.912579 -1.450645 11 1 0 -0.860334 -0.703264 2.088711 12 1 0 -0.520779 1.695327 2.532298 13 1 0 0.607822 3.103046 0.670648 14 6 0 2.468847 -0.432603 -1.153065 15 1 0 2.886848 0.150087 -1.961656 16 1 0 2.949330 -1.394979 -1.031694 17 6 0 1.171875 -2.067719 0.993655 18 1 0 1.977153 -2.595812 0.503112 19 1 0 0.674082 -2.662336 1.745368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.657389 0.000000 3 O 1.449195 2.756223 0.000000 4 C 2.699439 1.466836 3.773519 0.000000 5 C 3.011019 2.368002 3.591860 1.521120 0.000000 6 C 2.662194 2.895434 3.008958 2.495271 1.484210 7 C 1.972539 2.681486 2.743783 2.640257 2.485640 8 C 2.740348 2.832540 3.929894 2.402492 2.875582 9 C 3.063552 2.361919 4.365937 1.504959 2.517273 10 H 3.575082 2.030777 4.600675 1.106976 2.222859 11 H 2.564409 3.658659 2.982580 3.739683 3.461218 12 H 3.525350 3.807960 4.677219 3.437124 3.918706 13 H 3.997053 3.119072 5.360441 2.239574 3.400020 14 C 4.113576 3.315473 4.427915 2.501541 1.334190 15 H 4.736950 3.618673 5.142496 2.773252 2.132507 16 H 4.727870 4.200713 4.761475 3.506799 2.129841 17 C 3.590477 4.070873 3.424807 3.764529 2.488949 18 H 4.383432 4.640058 4.083133 4.241814 2.777102 19 H 3.954062 4.775967 3.611394 4.621484 3.487425 6 7 8 9 10 6 C 0.000000 7 C 1.501405 0.000000 8 C 2.501831 1.483334 0.000000 9 C 2.884088 2.406664 1.344659 0.000000 10 H 3.483734 3.746803 3.371598 2.210569 0.000000 11 H 2.189141 1.099707 2.181630 3.362544 4.845961 12 H 3.388977 2.220385 1.084650 2.153673 4.331583 13 H 3.922310 3.437980 2.162477 1.079917 2.496150 14 C 2.502164 3.759089 4.179065 3.673338 2.698323 15 H 3.497447 4.611559 4.820907 4.045820 2.514429 16 H 2.799295 4.245884 4.883496 4.579122 3.780081 17 C 1.337373 2.497430 3.675857 4.194346 4.670909 18 H 2.133023 3.497223 4.580341 4.894433 4.979726 19 H 2.133676 2.779980 4.057694 4.842372 5.602516 11 12 13 14 15 11 H 0.000000 12 H 2.462784 0.000000 13 H 4.319072 2.592518 0.000000 14 C 4.654655 5.200754 4.392057 0.000000 15 H 5.583463 5.847675 4.565408 1.080774 0.000000 16 H 4.972820 5.856080 5.349098 1.082479 1.804428 17 C 2.681559 4.403749 5.211458 2.994019 4.073532 18 H 3.761276 5.363872 5.863456 2.768421 3.800341 19 H 2.512027 4.586521 5.865069 4.073549 5.152483 16 17 18 19 16 H 0.000000 17 C 2.777403 0.000000 18 H 2.177787 1.080735 0.000000 19 H 3.807233 1.080018 1.801560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201645 1.1486954 0.9609300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3425323571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000498 -0.000109 0.000226 Rot= 1.000000 -0.000071 0.000042 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262173022284E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000475196 0.003760278 0.020671782 2 8 0.002376440 0.000866711 -0.006120276 3 8 0.006628097 0.002186184 -0.002492863 4 6 -0.003155956 -0.001469105 -0.003233038 5 6 -0.000656658 -0.000650495 -0.000976940 6 6 -0.001784187 -0.000966418 -0.002100322 7 6 -0.007727525 -0.001536760 -0.009314581 8 6 -0.000453296 -0.002224057 -0.001412825 9 6 0.001174752 -0.002044570 0.000157895 10 1 0.000011707 -0.000024399 -0.000052523 11 1 -0.000604057 -0.000173511 -0.000645011 12 1 0.000786867 -0.000723074 0.000213747 13 1 0.001028018 -0.000508625 0.000351712 14 6 0.001797642 0.001632051 0.001184700 15 1 -0.000019170 0.000132306 0.000010260 16 1 0.000471935 0.000355707 0.000297505 17 6 0.000372902 0.001058748 0.002688614 18 1 0.000437020 0.000297226 0.000770912 19 1 -0.000209336 0.000031803 0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.020671782 RMS 0.003640783 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007042792 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30417 NET REACTION COORDINATE UP TO THIS POINT = 3.35282 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.547140 -0.114116 -0.296145 2 8 0 -0.567080 0.894151 -1.199896 3 8 0 -1.781912 -1.506508 -0.631477 4 6 0 0.725718 1.290598 -0.650038 5 6 0 1.461343 -0.015908 -0.385217 6 6 0 0.816439 -0.815611 0.685579 7 6 0 -0.395701 -0.136571 1.262544 8 6 0 -0.169596 1.298141 1.580652 9 6 0 0.418920 2.036034 0.624244 10 1 0 1.167661 1.912113 -1.452938 11 1 0 -0.873231 -0.707871 2.074285 12 1 0 -0.504014 1.679484 2.538826 13 1 0 0.632691 3.093018 0.679595 14 6 0 2.473155 -0.428822 -1.150231 15 1 0 2.887939 0.154297 -1.960299 16 1 0 2.961479 -1.386498 -1.024097 17 6 0 1.172772 -2.065178 1.000052 18 1 0 1.989389 -2.588884 0.523304 19 1 0 0.668772 -2.660800 1.746856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.671492 0.000000 3 O 1.451318 2.749924 0.000000 4 C 2.695245 1.459739 3.756642 0.000000 5 C 3.011403 2.367785 3.577882 1.522574 0.000000 6 C 2.653748 2.896968 2.993895 2.495640 1.483924 7 C 1.937995 2.674952 2.717651 2.636733 2.485617 8 C 2.722951 2.837718 3.919074 2.403668 2.872512 9 C 3.055430 2.367188 4.355469 1.507845 2.513190 10 H 3.579653 2.027215 4.589308 1.107359 2.223407 11 H 2.534884 3.657931 2.963895 3.737974 3.460953 12 H 3.513142 3.820833 4.672729 3.439815 3.909861 13 H 3.998680 3.131606 5.357692 2.241718 3.389087 14 C 4.122047 3.315984 4.419967 2.502026 1.333982 15 H 4.744616 3.614243 5.131428 2.771852 2.131907 16 H 4.740940 4.205115 4.761125 3.507904 2.130045 17 C 3.589525 4.077313 3.421134 3.766149 2.490331 18 H 4.393519 4.651503 4.089959 4.245465 2.779290 19 H 3.945847 4.779994 3.604817 4.621892 3.488460 6 7 8 9 10 6 C 0.000000 7 C 1.504416 0.000000 8 C 2.498273 1.486848 0.000000 9 C 2.879872 2.406501 1.343708 0.000000 10 H 3.483833 3.743668 3.371629 2.211483 0.000000 11 H 2.189770 1.101518 2.182398 3.361739 4.844673 12 H 3.376924 2.222315 1.084139 2.155124 4.333913 13 H 3.912950 3.439137 2.162672 1.079804 2.495682 14 C 2.502901 3.759951 4.174237 3.666627 2.697391 15 H 3.497500 4.610164 4.816143 4.039412 2.511312 16 H 2.801804 4.249906 4.878077 4.571144 3.779222 17 C 1.336893 2.499707 3.667555 4.186820 4.672903 18 H 2.132286 3.499853 4.570357 4.885328 4.983949 19 H 2.133737 2.781976 4.050148 4.835590 5.603490 11 12 13 14 15 11 H 0.000000 12 H 2.459997 0.000000 13 H 4.319690 2.597483 0.000000 14 C 4.655499 5.188220 4.374806 0.000000 15 H 5.582795 5.837266 4.548766 1.080871 0.000000 16 H 4.976495 5.839890 5.328404 1.082365 1.804419 17 C 2.679997 4.382001 5.196284 2.998728 4.078178 18 H 3.760098 5.338385 5.843720 2.774999 3.807981 19 H 2.509763 4.565162 5.852074 4.078068 5.156788 16 17 18 19 16 H 0.000000 17 C 2.785185 0.000000 18 H 2.187497 1.080934 0.000000 19 H 3.815564 1.080046 1.801743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248109 1.1502858 0.9631137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5384174494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000523 -0.000096 0.000305 Rot= 1.000000 -0.000051 0.000065 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279298961443E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003024118 0.004084509 0.014792678 2 8 0.000503504 -0.000399029 -0.004772108 3 8 0.006176717 0.002424076 -0.002782675 4 6 -0.001934419 -0.001048102 -0.002498008 5 6 -0.000613412 -0.000553801 -0.001057393 6 6 -0.001558181 -0.000922747 -0.001962060 7 6 -0.004539339 -0.001418879 -0.005232709 8 6 -0.000032761 -0.002205425 -0.001146664 9 6 0.001359794 -0.002131676 -0.000093025 10 1 -0.000032744 -0.000026350 -0.000086346 11 1 -0.000331113 -0.000172392 -0.000347023 12 1 0.000488639 -0.000508123 0.000068760 13 1 0.000700615 -0.000441267 0.000253568 14 6 0.001781477 0.001497479 0.001190291 15 1 0.000083087 0.000152246 0.000084411 16 1 0.000364909 0.000284903 0.000238256 17 6 0.000423731 0.001046666 0.002582906 18 1 0.000322819 0.000256182 0.000693564 19 1 -0.000139206 0.000081729 0.000073577 ------------------------------------------------------------------- Cartesian Forces: Max 0.014792678 RMS 0.002712840 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008030575 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30386 NET REACTION COORDINATE UP TO THIS POINT = 3.65668 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.551788 -0.108988 -0.281269 2 8 0 -0.567348 0.892379 -1.209506 3 8 0 -1.767844 -1.500742 -0.638763 4 6 0 0.720243 1.287090 -0.657321 5 6 0 1.459308 -0.017764 -0.388708 6 6 0 0.812090 -0.818289 0.679856 7 6 0 -0.406587 -0.141048 1.250542 8 6 0 -0.168759 1.291618 1.577534 9 6 0 0.423058 2.028971 0.623568 10 1 0 1.165194 1.910723 -1.457214 11 1 0 -0.881315 -0.713594 2.064981 12 1 0 -0.489848 1.665688 2.542724 13 1 0 0.655197 3.081551 0.687185 14 6 0 2.478963 -0.424219 -1.146418 15 1 0 2.892747 0.160436 -1.955990 16 1 0 2.974541 -1.377410 -1.015624 17 6 0 1.174325 -2.062101 1.008189 18 1 0 2.001730 -2.582125 0.546098 19 1 0 0.664859 -2.657066 1.751846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683294 0.000000 3 O 1.453087 2.737511 0.000000 4 C 2.693060 1.455539 3.736701 0.000000 5 C 3.014392 2.368418 3.560374 1.523488 0.000000 6 C 2.648545 2.898089 2.976669 2.495816 1.483765 7 C 1.912840 2.673134 2.696528 2.636146 2.486745 8 C 2.707327 2.843564 3.907214 2.405186 2.869005 9 C 3.047887 2.373374 4.341936 1.509762 2.507517 10 H 3.583863 2.024867 4.572819 1.107578 2.224246 11 H 2.513955 3.660599 2.952248 3.738803 3.461687 12 H 3.500304 3.831872 4.667057 3.442084 3.902116 13 H 3.998528 3.143967 5.350391 2.243215 3.377853 14 C 4.134586 3.319250 4.410441 2.502178 1.333802 15 H 4.757223 3.614586 5.120128 2.770499 2.131403 16 H 4.757712 4.211236 4.758934 3.508533 2.130163 17 C 3.592916 4.084182 3.418177 3.767917 2.492359 18 H 4.407770 4.664170 4.096703 4.249854 2.782810 19 H 3.942053 4.783984 3.601409 4.622069 3.489848 6 7 8 9 10 6 C 0.000000 7 C 1.506490 0.000000 8 C 2.493913 1.488629 0.000000 9 C 2.874266 2.406323 1.343126 0.000000 10 H 3.484144 3.743287 3.372301 2.212329 0.000000 11 H 2.190240 1.102944 2.183166 3.361655 4.845729 12 H 3.366818 2.222827 1.083798 2.156045 4.335747 13 H 3.903002 3.439463 2.162288 1.079750 2.495872 14 C 2.503804 3.761915 4.168267 3.657559 2.697135 15 H 3.497816 4.610677 4.810217 4.030497 2.509327 16 H 2.804187 4.253955 4.871193 4.560751 3.778962 17 C 1.336445 2.499693 3.657248 4.177225 4.675642 18 H 2.131725 3.500727 4.558593 4.874466 4.989864 19 H 2.133528 2.780225 4.039482 4.826016 5.604739 11 12 13 14 15 11 H 0.000000 12 H 2.458143 0.000000 13 H 4.319991 2.599774 0.000000 14 C 4.657068 5.176033 4.356449 0.000000 15 H 5.583518 5.826333 4.530553 1.080947 0.000000 16 H 4.979800 5.824455 5.306717 1.082256 1.804425 17 C 2.675992 4.361271 5.179739 3.004508 4.083994 18 H 3.756376 5.313981 5.823254 2.783688 3.817853 19 H 2.503156 4.543681 5.836551 4.083689 5.162350 16 17 18 19 16 H 0.000000 17 C 2.793815 0.000000 18 H 2.199245 1.080996 0.000000 19 H 3.825056 1.080077 1.801852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296171 1.1504332 0.9653096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7088871802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000563 -0.000070 0.000399 Rot= 1.000000 -0.000011 0.000078 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291818324818E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.68D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004309285 0.003839609 0.009568628 2 8 -0.000626801 -0.000916173 -0.003084630 3 8 0.005226777 0.002502049 -0.003021584 4 6 -0.001454469 -0.001040162 -0.001955297 5 6 -0.000557171 -0.000628100 -0.001084522 6 6 -0.001060991 -0.000864559 -0.001505357 7 6 -0.002218135 -0.001173044 -0.002290219 8 6 0.000435486 -0.001767014 -0.000664792 9 6 0.001175490 -0.001969954 -0.000344258 10 1 -0.000082786 -0.000052137 -0.000113083 11 1 -0.000123332 -0.000139982 -0.000135397 12 1 0.000309156 -0.000295344 0.000016353 13 1 0.000440651 -0.000348291 0.000123813 14 6 0.001700883 0.001296633 0.001172359 15 1 0.000146017 0.000154258 0.000132333 16 1 0.000287349 0.000225875 0.000200048 17 6 0.000555886 0.000882588 0.002298786 18 1 0.000199929 0.000181140 0.000538083 19 1 -0.000044653 0.000112610 0.000148739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568628 RMS 0.001989405 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 = 0.000000997 at pt 33 Maximum DWI gradient std dev = 0.008730469 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30336 NET REACTION COORDINATE UP TO THIS POINT = 3.96005 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.558931 -0.102945 -0.268576 2 8 0 -0.570703 0.889386 -1.217203 3 8 0 -1.752721 -1.493193 -0.649186 4 6 0 0.714357 1.282198 -0.664927 5 6 0 1.456734 -0.020713 -0.393153 6 6 0 0.808366 -0.821468 0.674485 7 6 0 -0.413273 -0.145599 1.244082 8 6 0 -0.165838 1.285083 1.575478 9 6 0 0.427466 2.020838 0.621634 10 1 0 1.159876 1.907189 -1.463686 11 1 0 -0.884539 -0.719310 2.060863 12 1 0 -0.476423 1.655591 2.545250 13 1 0 0.673780 3.069803 0.690905 14 6 0 2.486318 -0.419074 -1.141450 15 1 0 2.901080 0.168196 -1.948692 16 1 0 2.989047 -1.367722 -1.005710 17 6 0 1.177071 -2.058971 1.017677 18 1 0 2.012568 -2.576888 0.568133 19 1 0 0.664673 -2.651172 1.761576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691511 0.000000 3 O 1.454376 2.719650 0.000000 4 C 2.691385 1.452822 3.713424 0.000000 5 C 3.019357 2.370199 3.540389 1.523995 0.000000 6 C 2.647590 2.899541 2.960150 2.495651 1.483725 7 C 1.898021 2.674678 2.682275 2.637133 2.488587 8 C 2.695897 2.849484 3.896941 2.407107 2.865895 9 C 3.041167 2.378623 4.326270 1.511005 2.501423 10 H 3.586201 2.022766 4.550740 1.107753 2.225078 11 H 2.502198 3.664985 2.949068 3.740647 3.462917 12 H 3.490256 3.840835 4.663497 3.444215 3.896319 13 H 3.996490 3.153385 5.338978 2.243983 3.367416 14 C 4.150408 3.326137 4.400626 2.502248 1.333673 15 H 4.773678 3.620562 5.109480 2.769622 2.131085 16 H 4.777775 4.220318 4.756807 3.508906 2.130174 17 C 3.600860 4.091725 3.417926 3.769439 2.494623 18 H 4.424487 4.677155 4.102885 4.254214 2.786943 19 H 3.944539 4.789032 3.605063 4.621880 3.491350 6 7 8 9 10 6 C 0.000000 7 C 1.507860 0.000000 8 C 2.489662 1.489261 0.000000 9 C 2.868201 2.405771 1.342819 0.000000 10 H 3.484380 3.744428 3.373581 2.213120 0.000000 11 H 2.190527 1.103797 2.183970 3.361719 4.847740 12 H 3.359504 2.222906 1.083604 2.156553 4.337320 13 H 3.893632 3.438968 2.161632 1.079721 2.496041 14 C 2.505008 3.764729 4.161704 3.646986 2.697180 15 H 3.498563 4.612722 4.803456 4.019654 2.508210 16 H 2.806567 4.258043 4.863456 4.548877 3.778975 17 C 1.336090 2.498289 3.646539 4.166965 4.678449 18 H 2.131411 3.500398 4.546980 4.863589 4.996231 19 H 2.133127 2.776268 4.027218 4.814915 5.605907 11 12 13 14 15 11 H 0.000000 12 H 2.457915 0.000000 13 H 4.320015 2.600300 0.000000 14 C 4.659145 5.164671 4.337636 0.000000 15 H 5.585258 5.815100 4.510838 1.080996 0.000000 16 H 4.982868 5.810269 5.284940 1.082172 1.804438 17 C 2.670798 4.343443 5.163759 3.010850 4.090455 18 H 3.751276 5.293199 5.804529 2.793435 3.828753 19 H 2.494337 4.523766 5.820307 4.090014 5.168794 16 17 18 19 16 H 0.000000 17 C 2.802708 0.000000 18 H 2.211917 1.080918 0.000000 19 H 3.835078 1.080111 1.801845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342125 1.1490269 0.9672570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8391628325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000610 -0.000034 0.000463 Rot= 1.000000 0.000042 0.000076 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301098611359E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.74D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004162655 0.003023529 0.005974989 2 8 -0.001326981 -0.000831308 -0.001659666 3 8 0.003953864 0.002395249 -0.003103402 4 6 -0.001215333 -0.001097862 -0.001504546 5 6 -0.000476243 -0.000750071 -0.000988921 6 6 -0.000601150 -0.000787592 -0.000937879 7 6 -0.000958450 -0.000834239 -0.000812742 8 6 0.000797492 -0.001222630 -0.000271802 9 6 0.000863709 -0.001594045 -0.000530860 10 1 -0.000103653 -0.000080645 -0.000119562 11 1 -0.000024761 -0.000090139 -0.000035992 12 1 0.000238974 -0.000153562 0.000011623 13 1 0.000262612 -0.000240403 0.000015109 14 6 0.001515628 0.001052566 0.001153971 15 1 0.000152697 0.000134785 0.000147747 16 1 0.000238286 0.000187689 0.000182228 17 6 0.000682207 0.000666970 0.001925098 18 1 0.000123765 0.000105678 0.000362094 19 1 0.000039992 0.000116028 0.000192513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974989 RMS 0.001480881 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008824505 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30357 NET REACTION COORDINATE UP TO THIS POINT = 4.26362 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.567020 -0.097093 -0.258022 2 8 0 -0.577185 0.886657 -1.222191 3 8 0 -1.738607 -1.484318 -0.662735 4 6 0 0.707896 1.275876 -0.672598 5 6 0 1.453649 -0.024936 -0.397962 6 6 0 0.805609 -0.825084 0.670398 7 6 0 -0.416855 -0.149600 1.241210 8 6 0 -0.160587 1.279367 1.574403 9 6 0 0.431667 2.012779 0.618309 10 1 0 1.152552 1.901035 -1.471939 11 1 0 -0.884950 -0.723770 2.060035 12 1 0 -0.461435 1.648727 2.547551 13 1 0 0.688271 3.059102 0.689951 14 6 0 2.494702 -0.413837 -1.135164 15 1 0 2.911246 0.176547 -1.939251 16 1 0 3.005260 -1.357380 -0.993617 17 6 0 1.181292 -2.056152 1.027897 18 1 0 2.021824 -2.573266 0.587158 19 1 0 0.669268 -2.644118 1.775445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696219 0.000000 3 O 1.455206 2.698780 0.000000 4 C 2.689267 1.450854 3.688379 0.000000 5 C 3.024770 2.373740 3.520000 1.524364 0.000000 6 C 2.649774 2.902425 2.947009 2.495440 1.483775 7 C 1.890326 2.677290 2.674604 2.638127 2.490224 8 C 2.688955 2.854596 3.890101 2.409002 2.863073 9 C 3.035501 2.381884 4.310550 1.511876 2.495903 10 H 3.586388 2.020724 4.524845 1.107920 2.225634 11 H 2.496264 3.668952 2.953073 3.742062 3.463981 12 H 3.484457 3.847740 4.664018 3.446115 3.891624 13 H 3.993314 3.158668 5.325613 2.244286 3.358667 14 C 4.167408 3.336967 4.392041 2.502354 1.333605 15 H 4.791271 3.631471 5.099912 2.769059 2.130905 16 H 4.799496 4.233422 4.757086 3.509269 2.130190 17 C 3.611747 4.100642 3.422140 3.770703 2.496616 18 H 4.441347 4.690379 4.109608 4.257850 2.790569 19 H 3.952633 4.796440 3.617695 4.621770 3.492716 6 7 8 9 10 6 C 0.000000 7 C 1.508815 0.000000 8 C 2.485855 1.489509 0.000000 9 C 2.862868 2.404970 1.342674 0.000000 10 H 3.484495 3.745574 3.375056 2.213887 0.000000 11 H 2.190741 1.104200 2.184742 3.361660 4.849315 12 H 3.353929 2.223172 1.083491 2.156881 4.338768 13 H 3.886007 3.438162 2.161081 1.079708 2.496085 14 C 2.506435 3.767512 4.154426 3.635828 2.696927 15 H 3.499606 4.614972 4.795637 4.007639 2.507039 16 H 2.809048 4.261931 4.854868 4.536480 3.778701 17 C 1.335841 2.496902 3.636618 4.157631 4.680741 18 H 2.131255 3.499871 4.536557 4.854006 5.001488 19 H 2.132745 2.772668 4.015322 4.804384 5.606913 11 12 13 14 15 11 H 0.000000 12 H 2.458816 0.000000 13 H 4.319986 2.600319 0.000000 14 C 4.661267 5.153184 4.319206 0.000000 15 H 5.587125 5.802902 4.490372 1.081026 0.000000 16 H 4.985979 5.796077 5.263853 1.082117 1.804438 17 C 2.666441 4.328282 5.150058 3.016800 4.096542 18 H 3.746910 5.275882 5.788998 2.802346 3.838657 19 H 2.486829 4.505902 5.805633 4.096097 5.175093 16 17 18 19 16 H 0.000000 17 C 2.810989 0.000000 18 H 2.223595 1.080810 0.000000 19 H 3.844510 1.080139 1.801791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384381 1.1464694 0.9687228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9264835628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000662 -0.000002 0.000486 Rot= 1.000000 0.000090 0.000065 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308188514920E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.22D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003297210 0.001975812 0.003851951 2 8 -0.001605590 -0.000434726 -0.000727350 3 8 0.002673031 0.002112464 -0.002963207 4 6 -0.001016239 -0.001030131 -0.001162934 5 6 -0.000390728 -0.000772140 -0.000802893 6 6 -0.000311676 -0.000692731 -0.000488951 7 6 -0.000383725 -0.000546145 -0.000254805 8 6 0.000955389 -0.000791383 -0.000117408 9 6 0.000630271 -0.001162489 -0.000609939 10 1 -0.000097898 -0.000094414 -0.000111503 11 1 0.000005559 -0.000047346 0.000000871 12 1 0.000212792 -0.000084195 0.000007315 13 1 0.000160182 -0.000152780 -0.000043671 14 6 0.001227607 0.000808102 0.001131983 15 1 0.000125760 0.000102668 0.000139670 16 1 0.000193683 0.000164211 0.000174410 17 6 0.000736117 0.000483264 0.001557358 18 1 0.000092778 0.000059020 0.000231402 19 1 0.000089895 0.000102938 0.000187701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851951 RMS 0.001109576 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009972631 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30408 NET REACTION COORDINATE UP TO THIS POINT = 4.56770 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.574896 -0.092322 -0.248954 2 8 0 -0.586174 0.885430 -1.224657 3 8 0 -1.726931 -1.474750 -0.678907 4 6 0 0.701073 1.268752 -0.680337 5 6 0 1.450076 -0.030014 -0.402597 6 6 0 0.803684 -0.829043 0.667728 7 6 0 -0.418544 -0.153012 1.240052 8 6 0 -0.153406 1.274580 1.573539 9 6 0 0.435883 2.005476 0.613782 10 1 0 1.144402 1.892756 -1.481529 11 1 0 -0.884116 -0.726567 2.060969 12 1 0 -0.444248 1.643835 2.549670 13 1 0 0.700157 3.049877 0.685419 14 6 0 2.503409 -0.408819 -1.127445 15 1 0 2.921789 0.184444 -1.928480 16 1 0 3.022595 -1.346503 -0.978770 17 6 0 1.186966 -2.053653 1.038488 18 1 0 2.030662 -2.570371 0.603531 19 1 0 0.677920 -2.636871 1.791772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698695 0.000000 3 O 1.455706 2.677614 0.000000 4 C 2.686754 1.449216 3.663606 0.000000 5 C 3.029511 2.379104 3.500997 1.524774 0.000000 6 C 2.653433 2.907275 2.938430 2.495707 1.483868 7 C 1.886259 2.679786 2.672315 2.638721 2.491016 8 C 2.685244 2.858081 3.886940 2.410420 2.859761 9 C 3.031221 2.383057 4.296601 1.512558 2.490950 10 H 3.585297 2.018807 4.497649 1.108075 2.225887 11 H 2.493028 3.671872 2.962605 3.742844 3.464505 12 H 3.482083 3.852384 4.668464 3.447520 3.886658 13 H 3.990279 3.160359 5.312662 2.244481 3.351400 14 C 4.183836 3.351127 4.385563 2.502511 1.333570 15 H 4.808074 3.645895 5.091655 2.768603 2.130787 16 H 4.821050 4.250318 4.760710 3.509713 2.130243 17 C 3.623839 4.111455 3.431525 3.772112 2.498213 18 H 4.457298 4.704537 4.118803 4.260867 2.793347 19 H 3.964148 4.806598 3.638418 4.622310 3.493878 6 7 8 9 10 6 C 0.000000 7 C 1.509442 0.000000 8 C 2.482286 1.489809 0.000000 9 C 2.858791 2.404440 1.342611 0.000000 10 H 3.484765 3.746328 3.376372 2.214731 0.000000 11 H 2.190956 1.104367 2.185433 3.361667 4.850261 12 H 3.348756 2.223605 1.083407 2.157099 4.340085 13 H 3.880342 3.437674 2.160788 1.079697 2.496387 14 C 2.507648 3.769388 4.145818 3.624273 2.696205 15 H 3.500546 4.616416 4.786372 3.994869 2.505434 16 H 2.811101 4.264860 4.844723 4.523611 3.777986 17 C 1.335679 2.496142 3.627673 4.149823 4.682568 18 H 2.131155 3.499628 4.527109 4.845802 5.005241 19 H 2.132494 2.770592 4.004769 4.795584 5.607997 11 12 13 14 15 11 H 0.000000 12 H 2.459903 0.000000 13 H 4.320137 2.600394 0.000000 14 C 4.662861 5.140354 4.301252 0.000000 15 H 5.588431 5.789115 4.469768 1.081046 0.000000 16 H 4.988659 5.780226 5.243224 1.082086 1.804415 17 C 2.663832 4.314620 5.138838 3.021550 4.101413 18 H 3.744285 5.260434 5.776170 2.809284 3.846322 19 H 2.482273 4.489779 5.793411 4.101031 5.180255 16 17 18 19 16 H 0.000000 17 C 2.817609 0.000000 18 H 2.232814 1.080744 0.000000 19 H 3.852071 1.080143 1.801736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423226 1.1432400 0.9695956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9757017863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000716 0.000020 0.000493 Rot= 1.000000 0.000126 0.000055 -0.000066 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) = -0.313655769555E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002366525 0.001043548 0.002565589 2 8 -0.001547786 -0.000037918 -0.000198757 3 8 0.001608288 0.001732100 -0.002601025 4 6 -0.000803792 -0.000844219 -0.000899144 5 6 -0.000301242 -0.000679170 -0.000607533 6 6 -0.000145753 -0.000581468 -0.000216251 7 6 -0.000129799 -0.000360203 -0.000074519 8 6 0.000920846 -0.000504465 -0.000113748 9 6 0.000507146 -0.000800499 -0.000583321 10 1 -0.000081105 -0.000090760 -0.000095668 11 1 0.000012833 -0.000020326 0.000013009 12 1 0.000183616 -0.000052176 -0.000004940 13 1 0.000107422 -0.000098006 -0.000060492 14 6 0.000904667 0.000589771 0.001061657 15 1 0.000093850 0.000069741 0.000119980 16 1 0.000141869 0.000144615 0.000162437 17 6 0.000712118 0.000363569 0.001225206 18 1 0.000078206 0.000039669 0.000154276 19 1 0.000105142 0.000086199 0.000153245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601025 RMS 0.000824508 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012745187 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30440 NET REACTION COORDINATE UP TO THIS POINT = 4.87210 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.582168 -0.088976 -0.240910 2 8 0 -0.596837 0.886148 -1.225049 3 8 0 -1.718291 -1.465007 -0.696905 4 6 0 0.694231 1.261481 -0.688154 5 6 0 1.446141 -0.035401 -0.406878 6 6 0 0.802418 -0.833165 0.666144 7 6 0 -0.419126 -0.156076 1.239536 8 6 0 -0.145007 1.270497 1.572256 9 6 0 0.440595 1.999006 0.608468 10 1 0 1.136128 1.883215 -1.492076 11 1 0 -0.882651 -0.727994 2.062833 12 1 0 -0.425746 1.640039 2.551154 13 1 0 0.711234 3.041825 0.678962 14 6 0 2.511974 -0.404169 -1.118445 15 1 0 2.932240 0.191289 -1.916870 16 1 0 3.040055 -1.335464 -0.961271 17 6 0 1.193969 -2.051208 1.049334 18 1 0 2.040141 -2.567315 0.618554 19 1 0 0.689439 -2.629701 1.809236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700080 0.000000 3 O 1.455996 2.657918 0.000000 4 C 2.684353 1.447752 3.640615 0.000000 5 C 3.033328 2.385879 3.484469 1.525251 0.000000 6 C 2.657596 2.913857 2.934468 2.496672 1.483976 7 C 1.883850 2.681789 2.674123 2.639132 2.490876 8 C 2.683500 2.859509 3.886811 2.411194 2.855538 9 C 3.028644 2.382541 4.285344 1.513110 2.486134 10 H 3.583865 2.017080 4.471084 1.108205 2.225949 11 H 2.490964 3.673868 2.976178 3.743327 3.464452 12 H 3.481727 3.854521 4.675668 3.448299 3.880852 13 H 3.988455 3.159628 5.301616 2.244753 3.344915 14 C 4.198978 3.367638 4.381577 2.502745 1.333535 15 H 4.823617 3.662763 5.085182 2.768346 2.130717 16 H 4.841240 4.269909 4.767445 3.510215 2.130276 17 C 3.636210 4.124059 3.445902 3.773925 2.499524 18 H 4.472356 4.720056 4.131746 4.263642 2.795521 19 H 3.977259 4.818982 3.665299 4.623665 3.494875 6 7 8 9 10 6 C 0.000000 7 C 1.509767 0.000000 8 C 2.478719 1.490286 0.000000 9 C 2.855772 2.404526 1.342589 0.000000 10 H 3.485398 3.746896 3.377405 2.215730 0.000000 11 H 2.191177 1.104429 2.186035 3.361947 4.850903 12 H 3.343409 2.224053 1.083335 2.157182 4.341232 13 H 3.876083 3.437808 2.160724 1.079669 2.497262 14 C 2.508262 3.770009 4.135690 3.612214 2.695307 15 H 3.501088 4.616841 4.775788 3.981642 2.503813 16 H 2.812082 4.266197 4.832641 4.509985 3.777114 17 C 1.335580 2.495951 3.619396 4.143207 4.684207 18 H 2.131080 3.499669 4.518099 4.838382 5.007915 19 H 2.132362 2.769891 3.995498 4.788392 5.609332 11 12 13 14 15 11 H 0.000000 12 H 2.460650 0.000000 13 H 4.320544 2.600545 0.000000 14 C 4.663568 5.125909 4.283481 0.000000 15 H 5.588964 5.773923 4.449356 1.081054 0.000000 16 H 4.990175 5.762163 5.222493 1.082074 1.804376 17 C 2.662785 4.301655 5.129248 3.024754 4.104723 18 H 3.743228 5.245700 5.764728 2.814070 3.851508 19 H 2.480377 4.474903 5.783096 4.104381 5.183822 16 17 18 19 16 H 0.000000 17 C 2.821853 0.000000 18 H 2.239002 1.080715 0.000000 19 H 3.856961 1.080118 1.801669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459893 1.1395987 0.9698487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9926751685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000764 0.000034 0.000501 Rot= 1.000000 0.000152 0.000050 -0.000071 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) = -0.317792785735E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001611669 0.000391198 0.001671803 2 8 -0.001280255 0.000198812 0.000072024 3 8 0.000833682 0.001331580 -0.002061971 4 6 -0.000586973 -0.000620304 -0.000665062 5 6 -0.000195759 -0.000533276 -0.000447862 6 6 -0.000047215 -0.000459698 -0.000077241 7 6 -0.000026329 -0.000243725 -0.000032941 8 6 0.000755216 -0.000323992 -0.000136418 9 6 0.000432500 -0.000537023 -0.000478667 10 1 -0.000063073 -0.000076055 -0.000074297 11 1 0.000013074 -0.000006612 0.000013140 12 1 0.000142757 -0.000035767 -0.000016200 13 1 0.000079109 -0.000066282 -0.000053797 14 6 0.000609523 0.000406906 0.000909060 15 1 0.000066853 0.000042787 0.000095486 16 1 0.000089014 0.000123195 0.000137905 17 6 0.000625973 0.000303097 0.000925281 18 1 0.000065728 0.000033566 0.000107941 19 1 0.000097842 0.000071593 0.000111817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061971 RMS 0.000595001 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 = 0.000000112 at pt 24 Maximum DWI gradient std dev = 0.017098786 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30464 NET REACTION COORDINATE UP TO THIS POINT = 5.17674 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.588936 -0.086935 -0.233746 2 8 0 -0.608406 0.888608 -1.223767 3 8 0 -1.712781 -1.455372 -0.715850 4 6 0 0.687658 1.254396 -0.695925 5 6 0 1.442100 -0.040786 -0.410915 6 6 0 0.801700 -0.837252 0.665207 7 6 0 -0.419152 -0.159044 1.239019 8 6 0 -0.136090 1.266774 1.570366 9 6 0 0.446143 1.993085 0.602880 10 1 0 1.127980 1.873139 -1.503145 11 1 0 -0.880894 -0.728651 2.064941 12 1 0 -0.407095 1.636699 2.551788 13 1 0 0.722848 3.034352 0.671997 14 6 0 2.520280 -0.399915 -1.108600 15 1 0 2.942663 0.197026 -1.904794 16 1 0 3.056984 -1.324602 -0.941891 17 6 0 1.202298 -2.048388 1.060553 18 1 0 2.050984 -2.563395 0.633438 19 1 0 0.703129 -2.622279 1.827395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700960 0.000000 3 O 1.456153 2.640429 0.000000 4 C 2.682472 1.446443 3.620131 0.000000 5 C 3.036560 2.393549 3.470924 1.525749 0.000000 6 C 2.661997 2.921509 2.934621 2.498135 1.484085 7 C 1.882188 2.683041 2.678704 2.639479 2.490086 8 C 2.682929 2.858893 3.888807 2.411387 2.850591 9 C 3.027866 2.380878 4.276898 1.513567 2.481197 10 H 3.582582 2.015537 4.446206 1.108301 2.225927 11 H 2.489395 3.674967 2.992150 3.743690 3.464004 12 H 3.482364 3.854216 4.684355 3.448518 3.874414 13 H 3.988376 3.157590 5.293017 2.245148 3.338636 14 C 4.212954 3.385592 4.380302 2.503109 1.333496 15 H 4.838225 3.681328 5.081059 2.768474 2.130709 16 H 4.859821 4.291018 4.776908 3.510761 2.130251 17 C 3.648766 4.137960 3.464817 3.776037 2.500638 18 H 4.487079 4.736865 4.149002 4.266309 2.797314 19 H 3.991219 4.832809 3.696808 4.625581 3.495743 6 7 8 9 10 6 C 0.000000 7 C 1.509870 0.000000 8 C 2.475013 1.490931 0.000000 9 C 2.853264 2.405217 1.342592 0.000000 10 H 3.486321 3.747380 3.378169 2.216897 0.000000 11 H 2.191386 1.104448 2.186564 3.362514 4.851405 12 H 3.337785 2.224455 1.083272 2.157144 4.342216 13 H 3.872413 3.438526 2.160826 1.079620 2.498758 14 C 2.508222 3.769562 4.124441 3.599675 2.694614 15 H 3.501194 4.616508 4.764433 3.968232 2.502749 16 H 2.811865 4.265960 4.818961 4.495537 3.776455 17 C 1.335525 2.496111 3.611301 4.136997 4.685771 18 H 2.131030 3.499886 4.509027 4.830937 5.009966 19 H 2.132303 2.770059 3.986864 4.781952 5.610863 11 12 13 14 15 11 H 0.000000 12 H 2.460973 0.000000 13 H 4.321166 2.600734 0.000000 14 C 4.663413 5.110359 4.265616 0.000000 15 H 5.588852 5.758009 4.429204 1.081050 0.000000 16 H 4.990299 5.742381 5.201279 1.082076 1.804329 17 C 2.662741 4.288799 5.120068 3.026511 4.106585 18 H 3.743180 5.230966 5.753277 2.817016 3.854560 19 H 2.480198 4.460520 5.773457 4.106216 5.185868 16 17 18 19 16 H 0.000000 17 C 2.823740 0.000000 18 H 2.242388 1.080707 0.000000 19 H 3.859216 1.080078 1.801587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496322 1.1355679 0.9695072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9829572621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000807 0.000043 0.000514 Rot= 1.000000 0.000170 0.000049 -0.000074 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320750099624E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001034511 0.000028778 0.000971346 2 8 -0.000897609 0.000259936 0.000172096 3 8 0.000324559 0.000948752 -0.001414252 4 6 -0.000382030 -0.000407204 -0.000439302 5 6 -0.000078142 -0.000381978 -0.000323532 6 6 0.000012972 -0.000343862 -0.000014705 7 6 0.000001914 -0.000163516 -0.000038252 8 6 0.000524460 -0.000211359 -0.000126997 9 6 0.000346447 -0.000350065 -0.000331522 10 1 -0.000045851 -0.000056046 -0.000048967 11 1 0.000009721 -0.000001912 0.000007002 12 1 0.000096625 -0.000026622 -0.000021000 13 1 0.000057959 -0.000046902 -0.000037465 14 6 0.000355493 0.000260668 0.000679906 15 1 0.000043085 0.000023612 0.000068662 16 1 0.000041733 0.000099615 0.000100696 17 6 0.000493295 0.000276171 0.000649296 18 1 0.000050918 0.000031859 0.000075298 19 1 0.000078964 0.000060074 0.000071692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414252 RMS 0.000397268 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 = 0.000000081 at pt 24 Maximum DWI gradient std dev = 0.024306634 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30480 NET REACTION COORDINATE UP TO THIS POINT = 5.48153 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.595470 -0.085765 -0.227586 2 8 0 -0.620135 0.892316 -1.221262 3 8 0 -1.710595 -1.445899 -0.734893 4 6 0 0.681590 1.247582 -0.703400 5 6 0 1.438242 -0.046100 -0.414914 6 6 0 0.801524 -0.841189 0.664558 7 6 0 -0.419086 -0.162249 1.237989 8 6 0 -0.127230 1.262897 1.568014 9 6 0 0.452603 1.987237 0.597585 10 1 0 1.120128 1.863111 -1.514131 11 1 0 -0.879270 -0.729389 2.066484 12 1 0 -0.389201 1.633024 2.551742 13 1 0 0.735685 3.026785 0.665703 14 6 0 2.528311 -0.396010 -1.098600 15 1 0 2.953018 0.201960 -1.892763 16 1 0 3.073077 -1.314124 -0.921946 17 6 0 1.212378 -2.044607 1.072652 18 1 0 2.064207 -2.557759 0.649571 19 1 0 0.719149 -2.613892 1.846674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701562 0.000000 3 O 1.456220 2.625435 0.000000 4 C 2.681271 1.445297 3.602552 0.000000 5 C 3.039748 2.401611 3.460780 1.526224 0.000000 6 C 2.666864 2.929586 2.938516 2.499732 1.484196 7 C 1.880861 2.683364 2.684774 2.639717 2.489025 8 C 2.683057 2.856632 3.892043 2.411171 2.845378 9 C 3.028671 2.378619 4.270989 1.513964 2.476105 10 H 3.581590 2.014133 4.423771 1.108366 2.225884 11 H 2.487962 3.675100 3.008687 3.743923 3.463392 12 H 3.483387 3.851953 4.693380 3.448349 3.867822 13 H 3.990015 3.155130 5.286857 2.245647 3.332257 14 C 4.226166 3.404047 4.382108 2.503588 1.333459 15 H 4.852251 3.700666 5.079900 2.768988 2.130756 16 H 4.877123 4.312515 4.789140 3.511312 2.130177 17 C 3.662197 4.152790 3.488472 3.778175 2.501579 18 H 4.502598 4.754863 4.171582 4.268815 2.798820 19 H 4.006425 4.847619 3.732606 4.627664 3.496489 6 7 8 9 10 6 C 0.000000 7 C 1.509858 0.000000 8 C 2.471031 1.491689 0.000000 9 C 2.850654 2.406294 1.342612 0.000000 10 H 3.487325 3.747723 3.378724 2.218185 0.000000 11 H 2.191567 1.104455 2.187062 3.363273 4.851748 12 H 3.331819 2.224825 1.083210 2.157042 4.343079 13 H 3.868535 3.439614 2.161039 1.079553 2.500722 14 C 2.507729 3.768480 4.112748 3.586847 2.694303 15 H 3.500997 4.615771 4.752946 3.954886 2.502452 16 H 2.810803 4.264662 4.804467 4.480496 3.776177 17 C 1.335498 2.496454 3.602709 4.130219 4.687239 18 H 2.131010 3.500207 4.499260 4.822547 5.011684 19 H 2.132290 2.770673 3.977876 4.775109 5.612428 11 12 13 14 15 11 H 0.000000 12 H 2.461024 0.000000 13 H 4.321934 2.600977 0.000000 14 C 4.662671 5.094492 4.247563 0.000000 15 H 5.588335 5.742125 4.409303 1.081037 0.000000 16 H 4.989356 5.721849 5.179529 1.082087 1.804276 17 C 2.663173 4.275246 5.109976 3.027191 4.107381 18 H 3.743613 5.215374 5.740415 2.818626 3.856099 19 H 2.480849 4.445431 5.763003 4.106910 5.186770 16 17 18 19 16 H 0.000000 17 C 2.823867 0.000000 18 H 2.243682 1.080710 0.000000 19 H 3.859486 1.080033 1.801496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534734 1.1309545 0.9686140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9492195122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000855 0.000051 0.000539 Rot= 1.000000 0.000181 0.000050 -0.000082 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) = -0.322605088853E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000560875 -0.000105904 0.000403638 2 8 -0.000464655 0.000191849 0.000146499 3 8 0.000023771 0.000593002 -0.000735347 4 6 -0.000198938 -0.000215613 -0.000222351 5 6 0.000033454 -0.000240560 -0.000213931 6 6 0.000054307 -0.000253995 0.000019632 7 6 -0.000000750 -0.000103539 -0.000046867 8 6 0.000276154 -0.000135912 -0.000079273 9 6 0.000217527 -0.000205614 -0.000173149 10 1 -0.000028471 -0.000033607 -0.000022150 11 1 0.000004409 -0.000002483 -0.000000560 12 1 0.000051575 -0.000021016 -0.000019631 13 1 0.000034363 -0.000032992 -0.000019437 14 6 0.000128983 0.000142039 0.000402129 15 1 0.000019546 0.000010527 0.000040290 16 1 0.000001846 0.000074070 0.000055315 17 6 0.000322049 0.000258057 0.000384498 18 1 0.000031429 0.000031198 0.000047947 19 1 0.000054276 0.000050493 0.000032749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735347 RMS 0.000219418 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040256482 at pt 73 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 5.78623 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.601821 -0.084549 -0.223237 2 8 0 -0.630327 0.896427 -1.218565 3 8 0 -1.713692 -1.436370 -0.752846 4 6 0 0.676638 1.241301 -0.709676 5 6 0 1.435055 -0.051307 -0.418945 6 6 0 0.802452 -0.844846 0.664228 7 6 0 -0.419443 -0.166637 1.235719 8 6 0 -0.119612 1.257669 1.565817 9 6 0 0.459221 1.980769 0.593825 10 1 0 1.113562 1.854394 -1.523172 11 1 0 -0.878696 -0.732199 2.065829 12 1 0 -0.373964 1.627164 2.551700 13 1 0 0.748838 3.018427 0.662128 14 6 0 2.535196 -0.392944 -1.090480 15 1 0 2.961763 0.205917 -1.882954 16 1 0 3.086875 -1.305196 -0.905150 17 6 0 1.226354 -2.038507 1.087417 18 1 0 2.083189 -2.548113 0.670153 19 1 0 0.739830 -2.603046 1.869065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701997 0.000000 3 O 1.456167 2.613909 0.000000 4 C 2.680648 1.444321 3.589633 0.000000 5 C 3.043357 2.409024 3.456082 1.526616 0.000000 6 C 2.673233 2.937652 2.947708 2.501090 1.484303 7 C 1.879710 2.682926 2.691040 2.639743 2.488047 8 C 2.683134 2.853788 3.895528 2.410840 2.840720 9 C 3.030020 2.376483 4.267542 1.514331 2.471293 10 H 3.580871 2.012867 4.406348 1.108405 2.225842 11 H 2.486400 3.674419 3.022914 3.743954 3.462826 12 H 3.483945 3.848974 4.701079 3.448076 3.861936 13 H 3.992234 3.153092 5.283127 2.246160 3.326091 14 C 4.238175 3.420441 4.388142 2.503998 1.333411 15 H 4.864702 3.717704 5.082729 2.769548 2.130803 16 H 4.892735 4.331623 4.804773 3.511709 2.130057 17 C 3.678905 4.168772 3.520371 3.780062 2.502328 18 H 4.521791 4.774440 4.204427 4.271062 2.800045 19 H 4.025405 4.863857 3.775622 4.629568 3.497099 6 7 8 9 10 6 C 0.000000 7 C 1.509834 0.000000 8 C 2.466502 1.492485 0.000000 9 C 2.847256 2.407370 1.342642 0.000000 10 H 3.488181 3.747820 3.379150 2.219417 0.000000 11 H 2.191674 1.104471 2.187646 3.364077 4.851854 12 H 3.325258 2.225219 1.083138 2.156967 4.343841 13 H 3.863646 3.440716 2.161280 1.079481 2.502705 14 C 2.507113 3.767268 4.102248 3.575062 2.694215 15 H 3.500695 4.614919 4.742897 3.943000 2.502552 16 H 2.809530 4.263086 4.791191 4.466437 3.776099 17 C 1.335518 2.496906 3.592390 4.121493 4.688558 18 H 2.131065 3.500637 4.487596 4.811847 5.013274 19 H 2.132328 2.771485 3.966828 4.766166 5.613887 11 12 13 14 15 11 H 0.000000 12 H 2.461182 0.000000 13 H 4.322782 2.601304 0.000000 14 C 4.661764 5.080307 4.230858 0.000000 15 H 5.587672 5.728278 4.391434 1.081022 0.000000 16 H 4.988066 5.703153 5.159118 1.082082 1.804222 17 C 2.663639 4.259377 5.097203 3.027240 4.107577 18 H 3.744092 5.197188 5.724240 2.819377 3.856802 19 H 2.481615 4.427326 5.749586 4.106921 5.186994 16 17 18 19 16 H 0.000000 17 C 2.823049 0.000000 18 H 2.243614 1.080728 0.000000 19 H 3.858666 1.079992 1.801395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576449 1.1251015 0.9672368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8819398781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000901 0.000048 0.000589 Rot= 1.000000 0.000182 0.000045 -0.000107 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) = -0.323434839683E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=6.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000141652 -0.000098646 0.000002436 2 8 -0.000062347 0.000056921 0.000044241 3 8 -0.000088112 0.000262182 -0.000141649 4 6 -0.000047586 -0.000049318 -0.000031696 5 6 0.000091913 -0.000108008 -0.000089095 6 6 0.000096242 -0.000227931 0.000067730 7 6 -0.000000835 -0.000053084 -0.000030875 8 6 0.000047295 -0.000064053 -0.000012197 9 6 0.000049948 -0.000071800 -0.000033616 10 1 -0.000009643 -0.000010246 0.000000255 11 1 -0.000000440 -0.000004403 -0.000004245 12 1 0.000011729 -0.000014109 -0.000013161 13 1 0.000006328 -0.000018841 -0.000004696 14 6 -0.000052859 0.000030953 0.000108041 15 1 -0.000001816 0.000000207 0.000010650 16 1 -0.000023709 0.000040019 0.000009795 17 6 0.000100407 0.000251946 0.000104817 18 1 -0.000000553 0.000034493 0.000021308 19 1 0.000025690 0.000043718 -0.000008043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262182 RMS 0.000079675 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.105618658 at pt 149 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30095 NET REACTION COORDINATE UP TO THIS POINT = 6.08718 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001255 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.575898 -0.126698 -0.427484 2 8 0 -0.766574 0.805968 -1.205261 3 8 0 -1.836913 -1.514610 -0.615194 4 6 0 0.974811 1.399478 -0.506415 5 6 0 1.468616 0.004028 -0.372345 6 6 0 0.824888 -0.801757 0.698955 7 6 0 -0.209265 -0.097424 1.488610 8 6 0 -0.170537 1.276460 1.605057 9 6 0 0.445491 2.054475 0.590756 10 1 0 1.258979 1.943508 -1.408646 11 1 0 -0.766775 -0.703030 2.204015 12 1 0 -0.711218 1.783979 2.404695 13 1 0 0.362924 3.136121 0.613794 14 6 0 2.452440 -0.448502 -1.162337 15 1 0 2.910619 0.143551 -1.941619 16 1 0 2.867634 -1.444083 -1.087064 17 6 0 1.164853 -2.070171 0.973497 18 1 0 1.925940 -2.615739 0.435895 19 1 0 0.696763 -2.654653 1.751896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459386 0.000000 3 O 1.424663 2.622763 0.000000 4 C 2.973476 1.968010 4.050868 0.000000 5 C 3.047819 2.516532 3.645787 1.486305 0.000000 6 C 2.736484 2.956953 3.052922 2.514126 1.487064 7 C 2.353712 2.895453 3.013908 2.760956 2.507735 8 C 2.841675 2.911101 3.936546 2.405258 2.866361 9 C 3.143301 2.500709 4.404776 1.383106 2.485695 10 H 3.644854 2.332001 4.708789 1.091211 2.208948 11 H 2.812762 3.728302 3.122787 3.847089 3.483466 12 H 3.524145 3.740501 4.611681 3.386015 3.953714 13 H 3.935642 3.164544 5.289517 2.155273 3.464828 14 C 4.107442 3.455082 4.453594 2.455332 1.340440 15 H 4.742834 3.808250 5.200766 2.717447 2.135757 16 H 4.681402 4.275999 4.728678 3.464934 2.136608 17 C 3.640268 4.092624 3.441393 3.776867 2.491157 18 H 4.382194 4.653075 4.059105 4.232560 2.779492 19 H 4.037976 4.781426 3.649976 4.649006 3.489519 6 7 8 9 10 6 C 0.000000 7 C 1.479565 0.000000 8 C 2.476061 1.379354 0.000000 9 C 2.883350 2.421883 1.419015 0.000000 10 H 3.488108 3.836045 3.401599 2.161408 0.000000 11 H 2.192793 1.090586 2.152354 3.417020 4.915197 12 H 3.457629 2.151940 1.090565 2.168299 4.295195 13 H 3.965797 3.398311 2.173827 1.085038 2.513066 14 C 2.497624 3.772990 4.184970 3.655963 2.684535 15 H 3.495213 4.643083 4.832796 4.017637 2.500364 16 H 2.788415 4.232599 4.886650 4.574030 3.763901 17 C 1.341575 2.458714 3.658152 4.204364 4.668306 18 H 2.138235 3.465433 4.572895 4.901694 4.963255 19 H 2.135023 2.725734 4.028328 4.856673 5.607869 11 12 13 14 15 11 H 0.000000 12 H 2.495710 0.000000 13 H 4.306286 2.487850 0.000000 14 C 4.664810 5.264639 4.513340 0.000000 15 H 5.605908 5.890599 4.687895 1.080618 0.000000 16 H 4.958758 5.951549 5.490423 1.081311 1.803522 17 C 2.667290 4.519120 5.279958 2.974807 4.055387 18 H 3.746387 5.494388 5.963100 2.743805 3.773042 19 H 2.480965 4.702129 5.910989 4.054905 5.135480 16 17 18 19 16 H 0.000000 17 C 2.745425 0.000000 18 H 2.139853 1.079775 0.000000 19 H 3.773308 1.080108 1.801180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931079 1.0958618 0.9333682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2226219720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= -0.010001 0.000680 -0.005709 Rot= 1.000000 -0.000135 -0.000190 -0.000390 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917876549966E-02 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002244189 -0.001020317 -0.002681760 2 8 -0.004003886 -0.000924705 -0.002292035 3 8 -0.000614741 -0.000221474 0.000123992 4 6 0.004094790 0.001292781 0.001780183 5 6 0.000427853 0.000418857 0.000263926 6 6 0.000161417 0.000198838 0.000155810 7 6 0.002218854 -0.000043630 0.002508063 8 6 -0.000126370 0.000068360 0.000394522 9 6 0.000349944 0.000391501 0.000038494 10 1 0.000365833 0.000108114 0.000152586 11 1 0.000137772 -0.000000074 0.000135651 12 1 -0.000107043 0.000005094 -0.000159586 13 1 -0.000179128 -0.000069094 -0.000056061 14 6 -0.000227556 -0.000199736 -0.000058809 15 1 0.000031335 -0.000006491 0.000037775 16 1 -0.000115036 -0.000047449 -0.000090334 17 6 -0.000130255 0.000055760 -0.000193132 18 1 -0.000054594 -0.000015105 -0.000063610 19 1 0.000014998 0.000008770 0.000004324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094790 RMS 0.001109096 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 = 0.000008392 at pt 15 Maximum DWI gradient std dev = 0.041334417 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.30503 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.580461 -0.128258 -0.434033 2 8 0 -0.785302 0.800653 -1.214561 3 8 0 -1.839768 -1.515899 -0.614660 4 6 0 0.998414 1.408561 -0.493798 5 6 0 1.470917 0.006309 -0.370367 6 6 0 0.826340 -0.800440 0.699911 7 6 0 -0.196003 -0.095177 1.503648 8 6 0 -0.171561 1.274184 1.607690 9 6 0 0.448691 2.055935 0.588611 10 1 0 1.280742 1.949388 -1.398087 11 1 0 -0.757879 -0.703419 2.213470 12 1 0 -0.721645 1.786836 2.397417 13 1 0 0.349940 3.136631 0.610372 14 6 0 2.451367 -0.449966 -1.162983 15 1 0 2.912787 0.142858 -1.939764 16 1 0 2.859864 -1.448479 -1.093297 17 6 0 1.164171 -2.070102 0.972191 18 1 0 1.922108 -2.616986 0.431175 19 1 0 0.697595 -2.654346 1.751776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450647 0.000000 3 O 1.423170 2.614993 0.000000 4 C 3.002662 2.017596 4.077051 0.000000 5 C 3.055008 2.536566 3.652045 1.484859 0.000000 6 C 2.744148 2.970873 3.057468 2.516791 1.487219 7 C 2.381685 2.922061 3.034410 2.770858 2.510150 8 C 2.849645 2.926774 3.937806 2.408973 2.866697 9 C 3.151817 2.519900 4.409410 1.375826 2.483053 10 H 3.665037 2.371036 4.728589 1.090844 2.206339 11 H 2.831382 3.743579 3.135112 3.856725 3.485321 12 H 3.524522 3.744729 4.607696 3.385384 3.954521 13 H 3.934048 3.174264 5.285978 2.150799 3.466606 14 C 4.109806 3.470264 4.455413 2.452143 1.340787 15 H 4.746579 3.825503 5.205205 2.712498 2.135566 16 H 4.679113 4.284919 4.724423 3.462236 2.137337 17 C 3.644343 4.101654 3.442222 3.778585 2.491594 18 H 4.382961 4.660340 4.056831 4.232472 2.779878 19 H 4.043318 4.789066 3.651615 4.651915 3.490072 6 7 8 9 10 6 C 0.000000 7 C 1.479383 0.000000 8 C 2.474658 1.373525 0.000000 9 C 2.883381 2.424913 1.426313 0.000000 10 H 3.488500 3.844618 3.405845 2.156532 0.000000 11 H 2.193177 1.090647 2.149804 3.421990 4.923079 12 H 3.460026 2.148743 1.090447 2.171148 4.294395 13 H 3.966800 3.397143 2.176078 1.085417 2.511940 14 C 2.496782 3.774303 4.186774 3.654905 2.680026 15 H 3.494418 4.645247 4.835031 4.015509 2.494100 16 H 2.787610 4.232478 4.888534 4.574220 3.759259 17 C 1.341756 2.456187 3.656815 4.205143 4.667774 18 H 2.138403 3.463541 4.572619 4.902238 4.960779 19 H 2.135407 2.722028 4.026108 4.858153 5.608571 11 12 13 14 15 11 H 0.000000 12 H 2.497303 0.000000 13 H 4.306179 2.482695 0.000000 14 C 4.665184 5.267613 4.519343 0.000000 15 H 5.607079 5.892614 4.694045 1.080619 0.000000 16 H 4.957609 5.956472 5.497767 1.081090 1.803236 17 C 2.665122 4.523665 5.282420 2.973329 4.053928 18 H 3.744415 5.499926 5.967239 2.741794 3.770880 19 H 2.477435 4.706931 5.912621 4.053496 5.134091 16 17 18 19 16 H 0.000000 17 C 2.743725 0.000000 18 H 2.137477 1.079930 0.000000 19 H 3.771466 1.080179 1.801336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900464 1.0894161 0.9297221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8269479213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= -0.000015 0.000031 -0.000006 Rot= 1.000000 -0.000009 0.000028 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828155827139E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003589637 -0.001437735 -0.004553747 2 8 -0.006452181 -0.001539750 -0.003597627 3 8 -0.001047856 -0.000498577 0.000228936 4 6 0.006247335 0.002120755 0.003073986 5 6 0.000789136 0.000663520 0.000566332 6 6 0.000453826 0.000385353 0.000369847 7 6 0.003541325 0.000278511 0.003930657 8 6 -0.000169345 -0.000110612 0.000585895 9 6 0.000611606 0.000483553 -0.000073618 10 1 0.000584116 0.000175758 0.000251120 11 1 0.000244306 -0.000004081 0.000248986 12 1 -0.000193880 0.000032937 -0.000194393 13 1 -0.000264384 -0.000051092 -0.000076573 14 6 -0.000338322 -0.000403417 -0.000158840 15 1 0.000051695 -0.000020726 0.000049464 16 1 -0.000197117 -0.000087390 -0.000151856 17 6 -0.000191273 0.000032299 -0.000381744 18 1 -0.000101141 -0.000028848 -0.000113307 19 1 0.000021789 0.000009543 -0.000003519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452181 RMS 0.001773325 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 = 0.000005559 at pt 14 Maximum DWI gradient std dev = 0.025682323 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.61004 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.585512 -0.130093 -0.440699 2 8 0 -0.803706 0.796159 -1.224623 3 8 0 -1.842874 -1.517620 -0.613979 4 6 0 1.021418 1.417044 -0.481395 5 6 0 1.473978 0.008765 -0.367854 6 6 0 0.828463 -0.798855 0.701450 7 6 0 -0.182566 -0.093052 1.518426 8 6 0 -0.172428 1.272656 1.610198 9 6 0 0.451531 2.057494 0.587272 10 1 0 1.305568 1.956261 -1.385816 11 1 0 -0.746770 -0.703411 2.224666 12 1 0 -0.731317 1.789445 2.390852 13 1 0 0.338350 3.137169 0.607342 14 6 0 2.450206 -0.451671 -1.163779 15 1 0 2.915098 0.141776 -1.938013 16 1 0 2.851101 -1.453464 -1.100254 17 6 0 1.163482 -2.070114 0.970625 18 1 0 1.917563 -2.618579 0.425591 19 1 0 0.698433 -2.654151 1.751365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443502 0.000000 3 O 1.421792 2.608894 0.000000 4 C 3.031727 2.066147 4.102926 0.000000 5 C 3.063506 2.557711 3.659500 1.483561 0.000000 6 C 2.753002 2.986269 3.063172 2.519238 1.487398 7 C 2.409937 2.949716 3.055023 2.780153 2.512480 8 C 2.858441 2.943088 3.939923 2.412649 2.867188 9 C 3.160982 2.539597 4.414606 1.370035 2.480918 10 H 3.688423 2.412645 4.751450 1.090630 2.203940 11 H 2.852429 3.761588 3.149966 3.865952 3.487131 12 H 3.525898 3.750135 4.604482 3.385345 3.955327 13 H 3.933782 3.184449 5.283600 2.147268 3.468079 14 C 4.112575 3.485502 4.457473 2.449322 1.341088 15 H 4.750932 3.842739 5.210083 2.708148 2.135396 16 H 4.676522 4.293470 4.719533 3.459847 2.137987 17 C 3.648628 4.111503 3.443021 3.780055 2.491922 18 H 4.383441 4.667863 4.053851 4.232252 2.780155 19 H 4.048755 4.797662 3.653053 4.654478 3.490513 6 7 8 9 10 6 C 0.000000 7 C 1.479116 0.000000 8 C 2.473613 1.368826 0.000000 9 C 2.883373 2.427751 1.432366 0.000000 10 H 3.489266 3.853420 3.409969 2.152372 0.000000 11 H 2.193321 1.090707 2.147623 3.426307 4.931687 12 H 3.462122 2.146172 1.090344 2.173449 4.294176 13 H 3.967537 3.396433 2.177849 1.085777 2.510524 14 C 2.495930 3.775489 4.188849 3.654694 2.675376 15 H 3.493651 4.647326 4.837510 4.014499 2.487542 16 H 2.786704 4.232179 4.890808 4.575205 3.754523 17 C 1.341937 2.453713 3.656203 4.206065 4.667409 18 H 2.138606 3.461664 4.573081 4.903167 4.958317 19 H 2.135733 2.718391 4.024691 4.859595 5.609494 11 12 13 14 15 11 H 0.000000 12 H 2.498438 0.000000 13 H 4.306192 2.478196 0.000000 14 C 4.665361 5.270682 4.525105 0.000000 15 H 5.608166 5.894932 4.700089 1.080622 0.000000 16 H 4.956042 5.961376 5.504881 1.080898 1.802977 17 C 2.662623 4.528080 5.284754 2.971649 4.052258 18 H 3.742086 5.505406 5.971230 2.739580 3.768457 19 H 2.473462 4.711547 5.914207 4.051875 5.132477 16 17 18 19 16 H 0.000000 17 C 2.741689 0.000000 18 H 2.134758 1.080053 0.000000 19 H 3.769266 1.080243 1.801449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867124 1.0826640 0.9257848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4052966077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000047 0.000031 0.000022 Rot= 1.000000 -0.000018 0.000020 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708113005675E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004588667 -0.001860659 -0.005552980 2 8 -0.007566729 -0.001535214 -0.004557189 3 8 -0.001380927 -0.000811537 0.000333494 4 6 0.007169463 0.002411741 0.003707154 5 6 0.001188797 0.000828186 0.000879562 6 6 0.000785560 0.000549114 0.000630644 7 6 0.004264523 0.000445094 0.004573614 8 6 -0.000180485 -0.000042540 0.000678571 9 6 0.000672358 0.000562059 0.000026208 10 1 0.000750795 0.000221368 0.000349105 11 1 0.000343911 0.000005103 0.000336777 12 1 -0.000220096 0.000042411 -0.000192933 13 1 -0.000276833 -0.000037471 -0.000078584 14 6 -0.000420586 -0.000578339 -0.000257151 15 1 0.000063717 -0.000037885 0.000051008 16 1 -0.000262027 -0.000121183 -0.000199868 17 6 -0.000225981 -0.000003044 -0.000552624 18 1 -0.000141190 -0.000043257 -0.000159033 19 1 0.000024396 0.000006054 -0.000015773 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566729 RMS 0.002120813 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 = 0.000003923 at pt 33 Maximum DWI gradient std dev = 0.014421352 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.91508 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.590988 -0.132205 -0.447491 2 8 0 -0.821728 0.792517 -1.235422 3 8 0 -1.846305 -1.519809 -0.613128 4 6 0 1.043600 1.424890 -0.469139 5 6 0 1.477920 0.011393 -0.364699 6 6 0 0.831373 -0.796975 0.703648 7 6 0 -0.168993 -0.090928 1.532808 8 6 0 -0.173172 1.271855 1.612596 9 6 0 0.454005 2.059153 0.586703 10 1 0 1.333166 1.963989 -1.371776 11 1 0 -0.733473 -0.702938 2.237466 12 1 0 -0.740141 1.791808 2.385142 13 1 0 0.328289 3.137800 0.604758 14 6 0 2.448929 -0.453660 -1.164768 15 1 0 2.917418 0.140176 -1.936535 16 1 0 2.841269 -1.459077 -1.107967 17 6 0 1.162772 -2.070233 0.968742 18 1 0 1.912258 -2.620524 0.419035 19 1 0 0.699183 -2.654171 1.750498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437952 0.000000 3 O 1.420587 2.604584 0.000000 4 C 3.060403 2.113418 4.128382 0.000000 5 C 3.073381 2.580057 3.668347 1.482402 0.000000 6 C 2.763127 3.003202 3.070235 2.521340 1.487565 7 C 2.438311 2.978193 3.075731 2.788526 2.514623 8 C 2.868022 2.960000 3.942919 2.416107 2.867850 9 C 3.170742 2.559688 4.420406 1.365545 2.479292 10 H 3.714701 2.456523 4.777178 1.090518 2.201769 11 H 2.875771 3.782212 3.167263 3.874448 3.488810 12 H 3.528396 3.756823 4.602176 3.385746 3.956172 13 H 3.934944 3.195176 5.282558 2.144524 3.469282 14 C 4.115671 3.500736 4.459823 2.446999 1.341359 15 H 4.755751 3.859835 5.215363 2.704614 2.135277 16 H 4.673512 4.301566 4.714012 3.457887 2.138563 17 C 3.653062 4.122126 3.443810 3.781215 2.492098 18 H 4.383530 4.675549 4.050152 4.231879 2.780266 19 H 4.054177 4.807135 3.654178 4.656624 3.490806 6 7 8 9 10 6 C 0.000000 7 C 1.478763 0.000000 8 C 2.472925 1.365123 0.000000 9 C 2.883323 2.430244 1.437235 0.000000 10 H 3.490287 3.862094 3.413880 2.148865 0.000000 11 H 2.193213 1.090751 2.145742 3.429908 4.940660 12 H 3.463939 2.144149 1.090244 2.175279 4.294494 13 H 3.968038 3.396064 2.179209 1.086098 2.508843 14 C 2.495062 3.776508 4.191249 3.655353 2.670732 15 H 3.492908 4.649267 4.840328 4.014674 2.480948 16 H 2.785680 4.231690 4.893497 4.576994 3.749847 17 C 1.342120 2.451412 3.656344 4.207152 4.667120 18 H 2.138843 3.459906 4.574300 4.904487 4.955816 19 H 2.136011 2.715020 4.024140 4.861065 5.610520 11 12 13 14 15 11 H 0.000000 12 H 2.499122 0.000000 13 H 4.306314 2.474471 0.000000 14 C 4.665300 5.273913 4.530665 0.000000 15 H 5.609111 5.897670 4.706113 1.080623 0.000000 16 H 4.954034 5.966285 5.511785 1.080749 1.802757 17 C 2.659869 4.532398 5.287008 2.969743 4.050348 18 H 3.739481 5.510850 5.975094 2.737106 3.765704 19 H 2.469200 4.716053 5.915844 4.050017 5.130609 16 17 18 19 16 H 0.000000 17 C 2.739267 0.000000 18 H 2.131609 1.080151 0.000000 19 H 3.766644 1.080297 1.801520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831266 1.0756507 0.9215689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9596422737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000104 0.000028 0.000048 Rot= 1.000000 -0.000029 0.000011 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573995896951E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005150040 -0.002131997 -0.006055313 2 8 -0.007893217 -0.001334968 -0.005061093 3 8 -0.001604192 -0.001057012 0.000428261 4 6 0.007280323 0.002409516 0.003956368 5 6 0.001541031 0.000917338 0.001147628 6 6 0.001107619 0.000673290 0.000884167 7 6 0.004549675 0.000575953 0.004707588 8 6 -0.000166603 0.000072806 0.000699938 9 6 0.000651943 0.000594420 0.000161007 10 1 0.000847682 0.000244073 0.000425569 11 1 0.000418385 0.000018947 0.000394880 12 1 -0.000216062 0.000043544 -0.000171797 13 1 -0.000251611 -0.000023888 -0.000070144 14 6 -0.000480462 -0.000709697 -0.000341165 15 1 0.000064554 -0.000056302 0.000042581 16 1 -0.000306205 -0.000140019 -0.000229153 17 6 -0.000243597 -0.000041719 -0.000693892 18 1 -0.000170646 -0.000052873 -0.000193464 19 1 0.000021423 -0.000001410 -0.000031967 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893217 RMS 0.002257007 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 = 0.000002584 at pt 45 Maximum DWI gradient std dev = 0.009827006 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.22014 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.596786 -0.134537 -0.454457 2 8 0 -0.839407 0.789569 -1.246727 3 8 0 -1.850041 -1.522381 -0.612098 4 6 0 1.064852 1.432138 -0.456974 5 6 0 1.482709 0.014162 -0.360914 6 6 0 0.835085 -0.794819 0.706505 7 6 0 -0.155363 -0.088703 1.546726 8 6 0 -0.173798 1.271649 1.614895 9 6 0 0.456191 2.060883 0.586766 10 1 0 1.362806 1.972310 -1.356186 11 1 0 -0.718325 -0.701988 2.251545 12 1 0 -0.748152 1.793949 2.380240 13 1 0 0.319714 3.138541 0.602619 14 6 0 2.447521 -0.455902 -1.165954 15 1 0 2.919542 0.138013 -1.935501 16 1 0 2.830537 -1.465161 -1.116252 17 6 0 1.162037 -2.070458 0.966548 18 1 0 1.906299 -2.622731 0.411601 19 1 0 0.699729 -2.654485 1.749057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433627 0.000000 3 O 1.419542 2.601778 0.000000 4 C 3.088493 2.159353 4.153293 0.000000 5 C 3.084502 2.603487 3.678489 1.481380 0.000000 6 C 2.774490 3.021476 3.078629 2.523057 1.487700 7 C 2.466685 3.007101 3.096431 2.795836 2.516536 8 C 2.878276 2.977300 3.946631 2.419226 2.868643 9 C 3.180995 2.580021 4.426710 1.362051 2.478084 10 H 3.743141 2.502119 4.805093 1.090479 2.199837 11 H 2.901059 3.804906 3.186578 3.882047 3.490325 12 H 3.531960 3.764571 4.600683 3.386395 3.957058 13 H 3.937439 3.206449 5.282762 2.142377 3.470259 14 C 4.118971 3.515909 4.462418 2.445225 1.341608 15 H 4.760776 3.876678 5.220845 2.701976 2.135216 16 H 4.670087 4.309213 4.707999 3.456390 2.139059 17 C 3.657615 4.133294 3.444579 3.782068 2.492113 18 H 4.383237 4.683241 4.045840 4.231362 2.780183 19 H 4.059506 4.817174 3.654865 4.658366 3.490948 6 7 8 9 10 6 C 0.000000 7 C 1.478364 0.000000 8 C 2.472510 1.362184 0.000000 9 C 2.883215 2.432332 1.441119 0.000000 10 H 3.491445 3.870337 3.417514 2.145894 0.000000 11 H 2.192908 1.090786 2.144080 3.432846 4.949617 12 H 3.465508 2.142550 1.090152 2.176751 4.295211 13 H 3.968340 3.395900 2.180262 1.086382 2.507001 14 C 2.494177 3.777364 4.193909 3.656724 2.666273 15 H 3.492181 4.651058 4.843469 4.015888 2.474606 16 H 2.784534 4.231039 4.896460 4.579386 3.745398 17 C 1.342302 2.449389 3.657115 4.208376 4.666838 18 H 2.139096 3.458361 4.576125 4.906092 4.953267 19 H 2.136257 2.712077 4.024373 4.862605 5.611545 11 12 13 14 15 11 H 0.000000 12 H 2.499431 0.000000 13 H 4.306524 2.471478 0.000000 14 C 4.665023 5.277277 4.536015 0.000000 15 H 5.609904 5.900824 4.712146 1.080620 0.000000 16 H 4.951657 5.971120 5.518407 1.080636 1.802569 17 C 2.657007 4.536627 5.289199 2.967630 4.048216 18 H 3.736750 5.516223 5.978796 2.734365 3.762613 19 H 2.464876 4.720521 5.917591 4.047942 5.128506 16 17 18 19 16 H 0.000000 17 C 2.736482 0.000000 18 H 2.128032 1.080231 0.000000 19 H 3.763619 1.080341 1.801557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793824 1.0684568 0.9171302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4976690554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 0.000002 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436089896482E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.91D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005371372 -0.002273392 -0.006246892 2 8 -0.007774140 -0.001093096 -0.005217582 3 8 -0.001734825 -0.001210914 0.000507469 4 6 0.006956307 0.002261296 0.003971899 5 6 0.001812361 0.000949556 0.001350627 6 6 0.001380585 0.000753705 0.001098636 7 6 0.004556198 0.000673978 0.004552321 8 6 -0.000138169 0.000184185 0.000682377 9 6 0.000604389 0.000596894 0.000284919 10 1 0.000882020 0.000246647 0.000476867 11 1 0.000463631 0.000033659 0.000422979 12 1 -0.000198043 0.000040700 -0.000145150 13 1 -0.000212321 -0.000012169 -0.000057761 14 6 -0.000525343 -0.000789494 -0.000404628 15 1 0.000055667 -0.000072657 0.000027084 16 1 -0.000329984 -0.000146066 -0.000241254 17 6 -0.000252079 -0.000075062 -0.000797130 18 1 -0.000188593 -0.000056826 -0.000214976 19 1 0.000013711 -0.000010946 -0.000049805 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774140 RMS 0.002265246 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= -0.0004341991 Current lowest Hessian eigenvalue = 0.0000523109 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001597 at pt 45 Maximum DWI gradient std dev = 0.007492383 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52522 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.602819 -0.137046 -0.461623 2 8 0 -0.856793 0.787157 -1.258352 3 8 0 -1.854055 -1.525246 -0.610886 4 6 0 1.085179 1.438848 -0.444865 5 6 0 1.488279 0.017040 -0.356539 6 6 0 0.839573 -0.792420 0.709993 7 6 0 -0.141742 -0.086325 1.560155 8 6 0 -0.174304 1.271915 1.617113 9 6 0 0.458179 2.062666 0.587342 10 1 0 1.393736 1.980960 -1.339330 11 1 0 -0.701739 -0.700580 2.266537 12 1 0 -0.755437 1.795900 2.376040 13 1 0 0.312485 3.139399 0.600890 14 6 0 2.445969 -0.458340 -1.167326 15 1 0 2.921265 0.135302 -1.935051 16 1 0 2.819118 -1.471530 -1.124909 17 6 0 1.161268 -2.070782 0.964071 18 1 0 1.899825 -2.625098 0.403439 19 1 0 0.699956 -2.655147 1.746964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430204 0.000000 3 O 1.418626 2.600183 0.000000 4 C 3.115935 2.204023 4.177620 0.000000 5 C 3.096719 2.627872 3.689787 1.480483 0.000000 6 C 2.787020 3.040906 3.088266 2.524397 1.487796 7 C 2.494976 3.036157 3.117038 2.802069 2.518208 8 C 2.889112 2.994842 3.950905 2.421965 2.869529 9 C 3.191672 2.600511 4.433428 1.359311 2.477217 10 H 3.773018 2.548844 4.834486 1.090487 2.198136 11 H 2.927862 3.829132 3.207409 3.888692 3.491660 12 H 3.536476 3.773147 4.599859 3.387160 3.957979 13 H 3.941119 3.218235 5.284053 2.140685 3.471065 14 C 4.122370 3.530976 4.465212 2.443977 1.341839 15 H 4.765763 3.893143 5.226328 2.700204 2.135213 16 H 4.666296 4.316457 4.701664 3.455330 2.139478 17 C 3.662255 4.144822 3.445326 3.782644 2.491977 18 H 4.382608 4.690840 4.041057 4.230712 2.779897 19 H 4.064660 4.827510 3.655011 4.659754 3.490954 6 7 8 9 10 6 C 0.000000 7 C 1.477946 0.000000 8 C 2.472305 1.359824 0.000000 9 C 2.883058 2.434016 1.444212 0.000000 10 H 3.492630 3.877935 3.420826 2.143364 0.000000 11 H 2.192466 1.090817 2.142587 3.435205 4.958221 12 H 3.466868 2.141276 1.090067 2.177951 4.296181 13 H 3.968492 3.395852 2.181094 1.086630 2.505103 14 C 2.493280 3.778068 4.196750 3.658639 2.662135 15 H 3.491471 4.652698 4.846886 4.017959 2.468741 16 H 2.783281 4.230254 4.899566 4.582180 3.741307 17 C 1.342480 2.447696 3.658393 4.209709 4.666510 18 H 2.139350 3.457073 4.578398 4.907881 4.950671 19 H 2.136481 2.709649 4.025296 4.864251 5.612489 11 12 13 14 15 11 H 0.000000 12 H 2.499458 0.000000 13 H 4.306794 2.469131 0.000000 14 C 4.664564 5.280724 4.541152 0.000000 15 H 5.610544 5.904340 4.718191 1.080610 0.000000 16 H 4.949010 5.975800 5.524695 1.080552 1.802407 17 C 2.654179 4.540776 5.291344 2.965347 4.045900 18 H 3.734038 5.521485 5.982312 2.731376 3.759213 19 H 2.460698 4.725011 5.919492 4.045690 5.126212 16 17 18 19 16 H 0.000000 17 C 2.733388 0.000000 18 H 2.124068 1.080297 0.000000 19 H 3.760246 1.080375 1.801568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755583 1.0611441 0.9125172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0256633388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000179 0.000020 0.000078 Rot= 1.000000 -0.000046 -0.000006 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300450190230E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005356216 -0.002316231 -0.006239729 2 8 -0.007427055 -0.000878561 -0.005141390 3 8 -0.001792476 -0.001280480 0.000567093 4 6 0.006438938 0.002057414 0.003854625 5 6 0.001994257 0.000941391 0.001484378 6 6 0.001585115 0.000792222 0.001258738 7 6 0.004396350 0.000740647 0.004253201 8 6 -0.000100166 0.000267084 0.000646356 9 6 0.000561326 0.000580585 0.000378983 10 1 0.000868924 0.000235026 0.000503725 11 1 0.000481986 0.000046736 0.000426391 12 1 -0.000175694 0.000036282 -0.000120123 13 1 -0.000171905 -0.000003147 -0.000045338 14 6 -0.000558149 -0.000817889 -0.000445358 15 1 0.000040142 -0.000084594 0.000008295 16 1 -0.000336516 -0.000142083 -0.000239817 17 6 -0.000255761 -0.000098175 -0.000859007 18 1 -0.000196075 -0.000055764 -0.000224197 19 1 0.000002974 -0.000020464 -0.000066829 ------------------------------------------------------------------- Cartesian Forces: Max 0.007427055 RMS 0.002200397 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005976808 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.83032 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.609024 -0.139697 -0.468995 2 8 0 -0.873949 0.785144 -1.270171 3 8 0 -1.858315 -1.528322 -0.609501 4 6 0 1.104657 1.445095 -0.432787 5 6 0 1.494538 0.019996 -0.351635 6 6 0 0.844778 -0.789823 0.714060 7 6 0 -0.128183 -0.083783 1.573101 8 6 0 -0.174675 1.272542 1.619265 9 6 0 0.460067 2.064488 0.588333 10 1 0 1.425297 1.989717 -1.321505 11 1 0 -0.684136 -0.698752 2.282094 12 1 0 -0.762103 1.797689 2.372407 13 1 0 0.306424 3.140363 0.599519 14 6 0 2.444268 -0.460898 -1.168861 15 1 0 2.922424 0.132120 -1.935269 16 1 0 2.807231 -1.477996 -1.133754 17 6 0 1.160457 -2.071187 0.961359 18 1 0 1.892983 -2.627524 0.394736 19 1 0 0.699774 -2.656167 1.744197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427427 0.000000 3 O 1.417804 2.599536 0.000000 4 C 3.142760 2.247583 4.201386 0.000000 5 C 3.109883 2.653091 3.702082 1.479696 0.000000 6 C 2.800612 3.061326 3.099017 2.525403 1.487851 7 C 2.523127 3.065191 3.137483 2.807304 2.519644 8 C 2.900449 3.012537 3.955614 2.424331 2.870469 9 C 3.202735 2.621136 4.440494 1.357141 2.476614 10 H 3.803719 2.596182 4.864735 1.090524 2.196644 11 H 2.955749 3.854421 3.229273 3.894412 3.492813 12 H 3.541794 3.782344 4.599544 3.387954 3.958917 13 H 3.945815 3.230492 5.286251 2.139338 3.471743 14 C 4.125792 3.545906 4.468165 2.443189 1.342053 15 H 4.770521 3.909124 5.231653 2.699191 2.135258 16 H 4.662216 4.323367 4.695178 3.454645 2.139826 17 C 3.666960 4.156581 3.446055 3.782988 2.491708 18 H 4.381708 4.698311 4.035960 4.229950 2.779422 19 H 4.069569 4.837938 3.654552 4.660852 3.490846 6 7 8 9 10 6 C 0.000000 7 C 1.477531 0.000000 8 C 2.472252 1.357907 0.000000 9 C 2.882863 2.435339 1.446684 0.000000 10 H 3.493762 3.884771 3.423795 2.141201 0.000000 11 H 2.191940 1.090844 2.141237 3.437080 4.966236 12 H 3.468054 2.140253 1.089988 2.178944 4.297276 13 H 3.968540 3.395860 2.181763 1.086848 2.503237 14 C 2.492380 3.778635 4.199681 3.660923 2.658405 15 H 3.490779 4.654190 4.850494 4.020674 2.463486 16 H 2.781946 4.229368 4.902687 4.585189 3.737650 17 C 1.342648 2.446344 3.660047 4.211117 4.666107 18 H 2.139590 3.456049 4.580960 4.909756 4.948042 19 H 2.136691 2.707757 4.026789 4.866011 5.613301 11 12 13 14 15 11 H 0.000000 12 H 2.499291 0.000000 13 H 4.307095 2.467317 0.000000 14 C 4.663966 5.284185 4.546056 0.000000 15 H 5.611040 5.908124 4.724207 1.080594 0.000000 16 H 4.946199 5.980253 5.530598 1.080492 1.802267 17 C 2.651498 4.544832 5.293445 2.962945 4.043457 18 H 3.731464 5.526588 5.985618 2.728190 3.755570 19 H 2.456830 4.729542 5.921551 4.043313 5.123787 16 17 18 19 16 H 0.000000 17 C 2.730062 0.000000 18 H 2.119799 1.080355 0.000000 19 H 3.756603 1.080401 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717186 1.0537538 0.9077690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5483386144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 -0.000013 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170453192931E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005194163 -0.002291684 -0.006099013 2 8 -0.006977935 -0.000709784 -0.004930155 3 8 -0.001795689 -0.001286237 0.000605612 4 6 0.005864531 0.001844334 0.003665122 5 6 0.002093397 0.000906524 0.001554985 6 6 0.001717030 0.000795125 0.001361548 7 6 0.004143874 0.000776616 0.003895810 8 6 -0.000054467 0.000317261 0.000602753 9 6 0.000535827 0.000552549 0.000443116 10 1 0.000825067 0.000215420 0.000509897 11 1 0.000479124 0.000056930 0.000412405 12 1 -0.000153301 0.000031359 -0.000099381 13 1 -0.000135591 0.000003051 -0.000034413 14 6 -0.000578998 -0.000800704 -0.000464163 15 1 0.000021613 -0.000090937 -0.000010194 16 1 -0.000330075 -0.000131243 -0.000229249 17 6 -0.000256250 -0.000109131 -0.000880726 18 1 -0.000195164 -0.000051176 -0.000223106 19 1 -0.000008830 -0.000028274 -0.000080850 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977935 RMS 0.002096123 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 = 0.000000517 at pt 34 Maximum DWI gradient std dev = 0.005110517 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.13543 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.615359 -0.142467 -0.476564 2 8 0 -0.890941 0.783415 -1.282112 3 8 0 -1.862792 -1.531543 -0.607960 4 6 0 1.123401 1.450951 -0.420733 5 6 0 1.501390 0.023004 -0.346269 6 6 0 0.850613 -0.787078 0.718636 7 6 0 -0.114732 -0.081089 1.585587 8 6 0 -0.174882 1.273435 1.621365 9 6 0 0.461957 2.066335 0.589669 10 1 0 1.456984 1.998416 -1.302979 11 1 0 -0.665888 -0.696552 2.297924 12 1 0 -0.768235 1.799335 2.369211 13 1 0 0.301374 3.141411 0.598461 14 6 0 2.442425 -0.463492 -1.170531 15 1 0 2.922924 0.128592 -1.936165 16 1 0 2.795075 -1.484390 -1.142646 17 6 0 1.159603 -2.071651 0.958476 18 1 0 1.885910 -2.629926 0.385689 19 1 0 0.699128 -2.657516 1.740798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425113 0.000000 3 O 1.417047 2.599617 0.000000 4 C 3.169054 2.290230 4.224651 0.000000 5 C 3.123857 2.679043 3.715215 1.479004 0.000000 6 C 2.815145 3.082605 3.110732 2.526133 1.487873 7 C 2.551101 3.094118 3.157717 2.811662 2.520864 8 C 2.912225 3.030353 3.960660 2.426359 2.871419 9 C 3.214171 2.641928 4.447864 1.355403 2.476207 10 H 3.834793 2.643750 4.895363 1.090575 2.195340 11 H 2.984341 3.880414 3.251761 3.899285 3.493796 12 H 3.547766 3.792006 4.599603 3.388723 3.959846 13 H 3.951379 3.243196 5.289194 2.138256 3.472321 14 C 4.129196 3.560695 4.471254 2.442767 1.342249 15 H 4.774926 3.924556 5.236721 2.698787 2.135340 16 H 4.657935 4.330024 4.688693 3.454256 2.140112 17 C 3.671717 4.168497 3.446782 3.783153 2.491336 18 H 4.380618 4.705673 4.030700 4.229101 2.778787 19 H 4.074189 4.848330 3.653479 4.661730 3.490653 6 7 8 9 10 6 C 0.000000 7 C 1.477130 0.000000 8 C 2.472301 1.356331 0.000000 9 C 2.882646 2.436360 1.448672 0.000000 10 H 3.494795 3.890816 3.426423 2.139348 0.000000 11 H 2.191374 1.090867 2.140016 3.438563 4.973525 12 H 3.469092 2.139422 1.089913 2.179777 4.298396 13 H 3.968518 3.395890 2.182313 1.087039 2.501468 14 C 2.491491 3.779083 4.202606 3.663411 2.655114 15 H 3.490114 4.655540 4.854183 4.023810 2.458892 16 H 2.780567 4.228414 4.905712 4.588246 3.734453 17 C 1.342805 2.445308 3.661949 4.212558 4.665625 18 H 2.139809 3.455270 4.583665 4.911630 4.945415 19 H 2.136890 2.706369 4.028713 4.867865 5.613967 11 12 13 14 15 11 H 0.000000 12 H 2.499002 0.000000 13 H 4.307405 2.465925 0.000000 14 C 4.663272 5.287579 4.550688 0.000000 15 H 5.611412 5.912047 4.730109 1.080573 0.000000 16 H 4.943327 5.984411 5.536067 1.080451 1.802146 17 C 2.649044 4.548765 5.295487 2.960486 4.040954 18 H 3.729108 5.531473 5.988686 2.724879 3.751776 19 H 2.453372 4.734087 5.923740 4.040874 5.121301 16 17 18 19 16 H 0.000000 17 C 2.726602 0.000000 18 H 2.115335 1.080406 0.000000 19 H 3.752795 1.080418 1.801536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679131 1.0463079 0.9029142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0688374444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 -0.000019 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478504907676E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.87D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004951005 -0.002222978 -0.005866668 2 8 -0.006497314 -0.000585406 -0.004653280 3 8 -0.001759818 -0.001249466 0.000623504 4 6 0.005300613 0.001642728 0.003439186 5 6 0.002123011 0.000855136 0.001572727 6 6 0.001781774 0.000770480 0.001411227 7 6 0.003844875 0.000785008 0.003526072 8 6 -0.000002140 0.000338839 0.000557467 9 6 0.000530895 0.000517099 0.000483733 10 1 0.000764360 0.000192555 0.000500424 11 1 0.000461279 0.000063918 0.000387628 12 1 -0.000132238 0.000026435 -0.000083036 13 1 -0.000104386 0.000006853 -0.000025078 14 6 -0.000586774 -0.000747140 -0.000463499 15 1 0.000003261 -0.000091613 -0.000025758 16 1 -0.000314835 -0.000116300 -0.000213472 17 6 -0.000253406 -0.000108198 -0.000866513 18 1 -0.000188182 -0.000044605 -0.000214100 19 1 -0.000019973 -0.000033345 -0.000090564 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497314 RMS 0.001972378 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004736132 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.44056 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.621803 -0.145336 -0.484307 2 8 0 -0.907841 0.781875 -1.294154 3 8 0 -1.867456 -1.534862 -0.606283 4 6 0 1.141530 1.456482 -0.408697 5 6 0 1.508737 0.026043 -0.340513 6 6 0 0.856983 -0.784232 0.723642 7 6 0 -0.101426 -0.078271 1.597639 8 6 0 -0.174890 1.274512 1.623429 9 6 0 0.463950 2.068192 0.591304 10 1 0 1.488454 2.006955 -1.283972 11 1 0 -0.647302 -0.694033 2.313803 12 1 0 -0.773883 1.800852 2.366349 13 1 0 0.297229 3.142521 0.597695 14 6 0 2.440456 -0.466036 -1.172302 15 1 0 2.922737 0.124873 -1.937687 16 1 0 2.782815 -1.490571 -1.151490 17 6 0 1.158709 -2.072143 0.955495 18 1 0 1.878723 -2.632243 0.376492 19 1 0 0.698003 -2.659128 1.736857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423135 0.000000 3 O 1.416336 2.600249 0.000000 4 C 3.194926 2.332177 4.247491 0.000000 5 C 3.138523 2.705653 3.729039 1.478393 0.000000 6 C 2.830497 3.104640 3.123254 2.526650 1.487869 7 C 2.578864 3.122918 3.177702 2.815278 2.521892 8 C 2.924393 3.048310 3.965977 2.428088 2.872340 9 C 3.225990 2.662963 4.455521 1.353997 2.475931 10 H 3.865943 2.691310 4.926039 1.090633 2.194205 11 H 3.013327 3.906857 3.274548 3.903415 3.494626 12 H 3.554273 3.802044 4.599938 3.389437 3.960733 13 H 3.957703 3.256368 5.292763 2.137381 3.472812 14 C 4.132570 3.575363 4.474469 2.442617 1.342429 15 H 4.778930 3.939431 5.241499 2.698831 2.135446 16 H 4.653542 4.336508 4.682331 3.454081 2.140345 17 C 3.676529 4.180546 3.447534 3.783188 2.490892 18 H 4.379426 4.712982 4.025413 4.228197 2.778034 19 H 4.078507 4.858627 3.651829 4.662442 3.490402 6 7 8 9 10 6 C 0.000000 7 C 1.476753 0.000000 8 C 2.472409 1.355022 0.000000 9 C 2.882415 2.437142 1.450285 0.000000 10 H 3.495710 3.896095 3.428726 2.137760 0.000000 11 H 2.190804 1.090888 2.138916 3.439735 4.980037 12 H 3.469996 2.138742 1.089843 2.180479 4.299476 13 H 3.968448 3.395926 2.182770 1.087207 2.499839 14 C 2.490630 3.779431 4.205431 3.665951 2.652256 15 H 3.489482 4.656754 4.857829 4.027148 2.454943 16 H 2.779184 4.227427 4.908551 4.591216 3.731703 17 C 1.342948 2.444548 3.663976 4.213989 4.665081 18 H 2.140003 3.454702 4.586384 4.913433 4.942834 19 H 2.137081 2.705419 4.030922 4.869767 5.614495 11 12 13 14 15 11 H 0.000000 12 H 2.498647 0.000000 13 H 4.307705 2.464853 0.000000 14 C 4.662527 5.290824 4.554997 0.000000 15 H 5.611680 5.915965 4.735784 1.080548 0.000000 16 H 4.940489 5.988218 5.541058 1.080423 1.802039 17 C 2.646859 4.552528 5.297442 2.958036 4.038463 18 H 3.727015 5.536081 5.991491 2.721536 3.747944 19 H 2.450369 4.738579 5.925998 4.038441 5.118826 16 17 18 19 16 H 0.000000 17 C 2.723111 0.000000 18 H 2.110812 1.080453 0.000000 19 H 3.748935 1.080429 1.801504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641795 1.0388128 0.8979721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5890181982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 -0.000024 0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.665700754155E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004670741 -0.002125901 -0.005572931 2 8 -0.006023561 -0.000498401 -0.004354608 3 8 -0.001696728 -0.001186974 0.000622729 4 6 0.004775688 0.001459739 0.003197857 5 6 0.002097753 0.000794284 0.001548511 6 6 0.001789531 0.000726431 0.001415321 7 6 0.003527426 0.000770721 0.003166459 8 6 0.000055531 0.000338831 0.000514215 9 6 0.000544658 0.000477454 0.000508473 10 1 0.000696626 0.000169375 0.000480227 11 1 0.000433788 0.000067879 0.000356987 12 1 -0.000112596 0.000021781 -0.000070156 13 1 -0.000077554 0.000008921 -0.000016831 14 6 -0.000580378 -0.000667682 -0.000446547 15 1 -0.000012624 -0.000087368 -0.000036951 16 1 -0.000294222 -0.000099338 -0.000195382 17 6 -0.000246211 -0.000097148 -0.000822408 18 1 -0.000177158 -0.000037257 -0.000199499 19 1 -0.000029227 -0.000035347 -0.000095468 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023561 RMS 0.001840879 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004685823 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 2.74569 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.628351 -0.148288 -0.492198 2 8 0 -0.924725 0.780446 -1.306305 3 8 0 -1.872279 -1.538244 -0.604498 4 6 0 1.159154 1.461743 -0.396684 5 6 0 1.516484 0.029092 -0.334441 6 6 0 0.863790 -0.781330 0.728994 7 6 0 -0.088300 -0.075360 1.609276 8 6 0 -0.174651 1.275710 1.625472 9 6 0 0.466143 2.070049 0.593213 10 1 0 1.519486 2.015270 -1.264657 11 1 0 -0.628631 -0.691248 2.329551 12 1 0 -0.779060 1.802248 2.363755 13 1 0 0.293942 3.143675 0.597228 14 6 0 2.438395 -0.468450 -1.174133 15 1 0 2.921907 0.121130 -1.939730 16 1 0 2.770585 -1.496424 -1.160226 17 6 0 1.157785 -2.072634 0.952497 18 1 0 1.871526 -2.634434 0.367324 19 1 0 0.696424 -2.660915 1.732505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421410 0.000000 3 O 1.415659 2.601291 0.000000 4 C 3.220483 2.373631 4.269976 0.000000 5 C 3.153782 2.732865 3.743420 1.477853 0.000000 6 C 2.846545 3.127358 3.136430 2.527008 1.487847 7 C 2.606390 3.151606 3.197406 2.818280 2.522752 8 C 2.936927 3.066466 3.971529 2.429560 2.873196 9 C 3.238216 2.684354 4.463464 1.352848 2.475735 10 H 3.896994 2.738740 4.956546 1.090692 2.193220 11 H 3.042453 3.933574 3.297379 3.906905 3.495320 12 H 3.561230 3.812432 4.600494 3.390080 3.961549 13 H 3.964730 3.270082 5.296888 2.136668 3.473218 14 C 4.135936 3.589956 4.477819 2.442648 1.342591 15 H 4.782550 3.953796 5.246007 2.699172 2.135565 16 H 4.649126 4.342902 4.676192 3.454050 2.140535 17 C 3.681414 4.192744 3.448347 3.783135 2.490407 18 H 4.378223 4.720324 4.020217 4.227275 2.777211 19 H 4.082546 4.868825 3.649686 4.663033 3.490115 6 7 8 9 10 6 C 0.000000 7 C 1.476402 0.000000 8 C 2.472539 1.353924 0.000000 9 C 2.882173 2.437739 1.451603 0.000000 10 H 3.496506 3.900667 3.430728 2.136401 0.000000 11 H 2.190255 1.090904 2.137931 3.440663 4.985778 12 H 3.470775 2.138178 1.089777 2.181071 4.300473 13 H 3.968344 3.395959 2.183153 1.087355 2.498373 14 C 2.489813 3.779692 4.208075 3.668415 2.649802 15 H 3.488892 4.657832 4.861316 4.030491 2.451586 16 H 2.777838 4.226439 4.911137 4.593989 3.729364 17 C 1.343076 2.444011 3.666019 4.215362 4.664500 18 H 2.140171 3.454304 4.589009 4.915108 4.940349 19 H 2.137261 2.704824 4.033268 4.871657 5.614902 11 12 13 14 15 11 H 0.000000 12 H 2.498263 0.000000 13 H 4.307983 2.464017 0.000000 14 C 4.661769 5.293840 4.558930 0.000000 15 H 5.611866 5.919738 4.741111 1.080521 0.000000 16 H 4.937765 5.991633 5.545532 1.080405 1.801945 17 C 2.644955 4.556065 5.299276 2.955660 4.036051 18 H 3.725197 5.540351 5.994011 2.718257 3.744187 19 H 2.447821 4.742927 5.928247 4.036076 5.116430 16 17 18 19 16 H 0.000000 17 C 2.719695 0.000000 18 H 2.106368 1.080496 0.000000 19 H 3.745140 1.080436 1.801467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605462 1.0312638 0.8929537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1097803535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000202 0.000017 0.000085 Rot= 1.000000 -0.000063 -0.000028 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172588256720E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004381007 -0.002011070 -0.005240992 2 8 -0.005576220 -0.000440991 -0.004059260 3 8 -0.001615426 -0.001110611 0.000606109 4 6 0.004298288 0.001296174 0.002953487 5 6 0.002031276 0.000728765 0.001492428 6 6 0.001751994 0.000670212 0.001382566 7 6 0.003208255 0.000739197 0.002826760 8 6 0.000116917 0.000324533 0.000475624 9 6 0.000573302 0.000436403 0.000524050 10 1 0.000627992 0.000147438 0.000453350 11 1 0.000400659 0.000069224 0.000323753 12 1 -0.000094138 0.000017601 -0.000059574 13 1 -0.000054018 0.000009933 -0.000009091 14 6 -0.000559471 -0.000572608 -0.000416685 15 1 -0.000024737 -0.000079388 -0.000043407 16 1 -0.000270717 -0.000081834 -0.000176781 17 6 -0.000233440 -0.000078475 -0.000755293 18 1 -0.000163605 -0.000029982 -0.000181296 19 1 -0.000035906 -0.000034521 -0.000095749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576220 RMS 0.001708543 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004816680 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.05082 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.635010 -0.151310 -0.500210 2 8 0 -0.941673 0.779062 -1.318599 3 8 0 -1.877238 -1.541666 -0.602633 4 6 0 1.176364 1.466775 -0.384701 5 6 0 1.524545 0.032131 -0.328125 6 6 0 0.870936 -0.778411 0.734607 7 6 0 -0.075388 -0.072391 1.620509 8 6 0 -0.174117 1.276981 1.627517 9 6 0 0.468635 2.071897 0.595392 10 1 0 1.549949 2.023330 -1.245170 11 1 0 -0.610079 -0.688247 2.345026 12 1 0 -0.783739 1.803535 2.361399 13 1 0 0.291520 3.144862 0.597098 14 6 0 2.436285 -0.470661 -1.175984 15 1 0 2.920526 0.117519 -1.942159 16 1 0 2.758498 -1.501865 -1.168821 17 6 0 1.156856 -2.073093 0.949562 18 1 0 1.864409 -2.636472 0.358352 19 1 0 0.694449 -2.662779 1.727891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419883 0.000000 3 O 1.415010 2.602627 0.000000 4 C 3.245823 2.414787 4.292167 0.000000 5 C 3.169551 2.760648 3.758234 1.477374 0.000000 6 C 2.863179 3.150703 3.150115 2.527251 1.487812 7 C 2.633648 3.180217 3.216799 2.820777 2.523467 8 C 2.949821 3.084909 3.977305 2.430811 2.873959 9 C 3.250894 2.706243 4.471713 1.351900 2.475575 10 H 3.927848 2.785996 4.986749 1.090746 2.192371 11 H 3.071507 3.960442 3.320046 3.909847 3.495898 12 H 3.568598 3.823202 4.601260 3.390645 3.962270 13 H 3.972449 3.284459 5.301548 2.136084 3.473540 14 C 4.139335 3.604546 4.481324 2.442783 1.342734 15 H 4.785853 3.967751 5.250311 2.699680 2.135687 16 H 4.644777 4.349291 4.670354 3.454101 2.140690 17 C 3.686407 4.205135 3.449267 3.783028 2.489909 18 H 4.377110 4.727804 4.015223 4.226366 2.776365 19 H 4.086355 4.878962 3.647165 4.663529 3.489814 6 7 8 9 10 6 C 0.000000 7 C 1.476081 0.000000 8 C 2.472663 1.352997 0.000000 9 C 2.881923 2.438195 1.452688 0.000000 10 H 3.497189 3.904598 3.432459 2.135245 0.000000 11 H 2.189745 1.090916 2.137055 3.441400 4.990780 12 H 3.471433 2.137704 1.089715 2.181568 4.301366 13 H 3.968212 3.395985 2.183475 1.087487 2.497084 14 C 2.489054 3.779881 4.210472 3.670698 2.647711 15 H 3.488350 4.658774 4.864541 4.033675 2.448753 16 H 2.776565 4.225478 4.913423 4.596487 3.727388 17 C 1.343188 2.443645 3.667984 4.216636 4.663909 18 H 2.140314 3.454036 4.591457 4.916615 4.938008 19 H 2.137429 2.704494 4.035615 4.873469 5.615211 11 12 13 14 15 11 H 0.000000 12 H 2.497880 0.000000 13 H 4.308232 2.463351 0.000000 14 C 4.661029 5.296565 4.562439 0.000000 15 H 5.611986 5.923246 4.745978 1.080494 0.000000 16 H 4.935221 5.994628 5.549461 1.080395 1.801862 17 C 2.643326 4.559324 5.300952 2.953417 4.033777 18 H 3.723646 5.544235 5.996233 2.715137 3.740615 19 H 2.445695 4.747034 5.930408 4.033840 5.114171 16 17 18 19 16 H 0.000000 17 C 2.716451 0.000000 18 H 2.102139 1.080535 0.000000 19 H 3.741519 1.080438 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570338 1.0236487 0.8878631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6313395759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 -0.000030 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270317791205E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004098036 -0.001885762 -0.004889050 2 8 -0.005163777 -0.000406169 -0.003779878 3 8 -0.001522776 -0.001028223 0.000576852 4 6 0.003867734 0.001150317 0.002713233 5 6 0.001935314 0.000661898 0.001413355 6 6 0.001680536 0.000607782 0.001321692 7 6 0.002897117 0.000695526 0.002510427 8 6 0.000180220 0.000302386 0.000443499 9 6 0.000612470 0.000396384 0.000535598 10 1 0.000561873 0.000127413 0.000422741 11 1 0.000364665 0.000068403 0.000289956 12 1 -0.000076654 0.000014040 -0.000050354 13 1 -0.000032900 0.000010452 -0.000001433 14 6 -0.000524735 -0.000471010 -0.000377165 15 1 -0.000032617 -0.000068996 -0.000045531 16 1 -0.000245967 -0.000064803 -0.000158621 17 6 -0.000214128 -0.000054924 -0.000672171 18 1 -0.000148554 -0.000023256 -0.000161090 19 1 -0.000039785 -0.000031459 -0.000092060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163777 RMS 0.001579491 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005029717 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.35596 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.641793 -0.154388 -0.508316 2 8 0 -0.958764 0.777665 -1.331080 3 8 0 -1.882309 -1.545111 -0.600718 4 6 0 1.193229 1.471609 -0.372756 5 6 0 1.532840 0.035145 -0.321633 6 6 0 0.878329 -0.775509 0.740400 7 6 0 -0.062726 -0.069395 1.631340 8 6 0 -0.173234 1.278290 1.629595 9 6 0 0.471517 2.073732 0.597856 10 1 0 1.579758 2.031117 -1.225621 11 1 0 -0.591828 -0.685085 2.360099 12 1 0 -0.787869 1.804724 2.359283 13 1 0 0.290012 3.146083 0.597367 14 6 0 2.434182 -0.472613 -1.177810 15 1 0 2.918726 0.114176 -1.944822 16 1 0 2.746655 -1.506828 -1.177244 17 6 0 1.155952 -2.073489 0.946767 18 1 0 1.857462 -2.638339 0.349725 19 1 0 0.692163 -2.664621 1.723176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418517 0.000000 3 O 1.414389 2.604160 0.000000 4 C 3.271024 2.455814 4.314105 0.000000 5 C 3.185761 2.788980 3.773373 1.476949 0.000000 6 C 2.880295 3.174632 3.164176 2.527414 1.487770 7 C 2.660603 3.208789 3.235847 2.822856 2.524056 8 C 2.963089 3.103753 3.983319 2.431873 2.874612 9 C 3.264080 2.728789 4.480302 1.351114 2.475420 10 H 3.958453 2.833083 5.016555 1.090794 2.191644 11 H 3.100302 3.987365 3.342368 3.912321 3.496374 12 H 3.576371 3.834428 4.602261 3.391129 3.962880 13 H 3.980895 3.299661 5.306759 2.135604 3.473776 14 C 4.142833 3.619222 4.485018 2.442964 1.342860 15 H 4.788947 3.981436 5.254502 2.700250 2.135806 16 H 4.640586 4.355767 4.664885 3.454189 2.140817 17 C 3.691557 4.217782 3.450351 3.782889 2.489422 18 H 4.376190 4.735538 4.010534 4.225501 2.775539 19 H 4.090010 4.889108 3.644407 4.663947 3.489516 6 7 8 9 10 6 C 0.000000 7 C 1.475789 0.000000 8 C 2.472760 1.352210 0.000000 9 C 2.881664 2.438543 1.453587 0.000000 10 H 3.497770 3.907957 3.433947 2.134264 0.000000 11 H 2.189283 1.090923 2.136281 3.441986 4.995090 12 H 3.471974 2.137302 1.089658 2.181982 4.302145 13 H 3.968055 3.396001 2.183745 1.087604 2.495973 14 C 2.488364 3.780007 4.212577 3.672726 2.645939 15 H 3.487862 4.659580 4.867426 4.036570 2.446374 16 H 2.775397 4.224568 4.915382 4.598656 3.725727 17 C 1.343285 2.443401 3.669798 4.217775 4.663333 18 H 2.140436 3.453858 4.593668 4.917929 4.935855 19 H 2.137581 2.704347 4.037849 4.875143 5.615442 11 12 13 14 15 11 H 0.000000 12 H 2.497515 0.000000 13 H 4.308447 2.462807 0.000000 14 C 4.660330 5.298953 4.565488 0.000000 15 H 5.612054 5.926392 4.750297 1.080469 0.000000 16 H 4.932902 5.997188 5.552830 1.080389 1.801788 17 C 2.641951 4.562256 5.302440 2.951356 4.031692 18 H 3.722342 5.547695 5.998147 2.712257 3.737321 19 H 2.443945 4.750808 5.932407 4.031780 5.112094 16 17 18 19 16 H 0.000000 17 C 2.713460 0.000000 18 H 2.098241 1.080570 0.000000 19 H 3.738163 1.080439 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536565 1.0159512 0.8826992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1534597155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 -0.000031 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360069424789E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.90D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003830488 -0.001755160 -0.004531331 2 8 -0.004788229 -0.000387965 -0.003521352 3 8 -0.001424045 -0.000944806 0.000538220 4 6 0.003479746 0.001019814 0.002481095 5 6 0.001819546 0.000596036 0.001318909 6 6 0.001585293 0.000543749 0.001240798 7 6 0.002599559 0.000644031 0.002218080 8 6 0.000243577 0.000277448 0.000418807 9 6 0.000657928 0.000359357 0.000546508 10 1 0.000499935 0.000109485 0.000390364 11 1 0.000327646 0.000065831 0.000256817 12 1 -0.000060067 0.000011203 -0.000041837 13 1 -0.000013652 0.000010888 0.000006350 14 6 -0.000477840 -0.000370247 -0.000330957 15 1 -0.000036424 -0.000057439 -0.000044151 16 1 -0.000221004 -0.000048933 -0.000141300 17 6 -0.000187846 -0.000029088 -0.000579590 18 1 -0.000132664 -0.000017299 -0.000140133 19 1 -0.000040972 -0.000026907 -0.000085297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788229 RMS 0.001456184 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005261390 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.66110 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.648723 -0.157509 -0.516492 2 8 0 -0.976075 0.776203 -1.343796 3 8 0 -1.887473 -1.548568 -0.598785 4 6 0 1.209795 1.476265 -0.360868 5 6 0 1.541294 0.038115 -0.315035 6 6 0 0.885884 -0.772650 0.746295 7 6 0 -0.050352 -0.066400 1.641756 8 6 0 -0.171946 1.279619 1.631742 9 6 0 0.474881 2.075557 0.600633 10 1 0 1.608848 2.038619 -1.206110 11 1 0 -0.574042 -0.681812 2.374651 12 1 0 -0.791382 1.805834 2.357437 13 1 0 0.289499 3.147348 0.598118 14 6 0 2.432147 -0.474263 -1.179565 15 1 0 2.916658 0.111211 -1.947569 16 1 0 2.735150 -1.511271 -1.185465 17 6 0 1.155116 -2.073798 0.944185 18 1 0 1.850781 -2.640024 0.341577 19 1 0 0.689671 -2.666355 1.718513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417287 0.000000 3 O 1.413796 2.605810 0.000000 4 C 3.296144 2.496851 4.335814 0.000000 5 C 3.202353 2.817848 3.788736 1.476572 0.000000 6 C 2.897803 3.199112 3.178490 2.527518 1.487724 7 C 2.687215 3.237354 3.254513 2.824586 2.524537 8 C 2.976763 3.123120 3.989601 2.432771 2.875146 9 C 3.277841 2.752162 4.489275 1.350457 2.475248 10 H 3.988775 2.880014 5.045891 1.090834 2.191026 11 H 3.128665 4.014260 3.364177 3.914388 3.496763 12 H 3.584581 3.846216 4.603550 3.391535 3.963371 13 H 3.990131 3.315877 5.312571 2.135210 3.473927 14 C 4.146504 3.634090 4.488936 2.443147 1.342968 15 H 4.791961 3.995013 5.258684 2.700810 2.135916 16 H 4.636651 4.362430 4.659852 3.454278 2.140920 17 C 3.696925 4.230761 3.451662 3.782737 2.488964 18 H 4.375579 4.743648 4.006257 4.224704 2.774770 19 H 4.093610 4.899352 3.641563 4.664295 3.489232 6 7 8 9 10 6 C 0.000000 7 C 1.475526 0.000000 8 C 2.472818 1.351537 0.000000 9 C 2.881393 2.438808 1.454335 0.000000 10 H 3.498256 3.910804 3.435217 2.133440 0.000000 11 H 2.188876 1.090926 2.135604 3.442450 4.998760 12 H 3.472403 2.136957 1.089603 2.182323 4.302809 13 H 3.967873 3.396006 2.183970 1.087709 2.495036 14 C 2.487750 3.780080 4.214363 3.674449 2.644448 15 H 3.487428 4.660252 4.869920 4.039092 2.444388 16 H 2.774354 4.223725 4.917004 4.600467 3.724340 17 C 1.343366 2.443237 3.671407 4.218755 4.662790 18 H 2.140539 3.453739 4.595601 4.919036 4.933920 19 H 2.137715 2.704310 4.039878 4.876630 5.615611 11 12 13 14 15 11 H 0.000000 12 H 2.497181 0.000000 13 H 4.308624 2.462350 0.000000 14 C 4.659689 5.300978 4.568060 0.000000 15 H 5.612081 5.929113 4.754011 1.080445 0.000000 16 H 4.930839 5.999314 5.555638 1.080385 1.801721 17 C 2.640804 4.564831 5.303718 2.949514 4.029831 18 H 3.721256 5.550709 5.999758 2.709683 3.734378 19 H 2.442518 4.754178 5.934186 4.029932 5.110235 16 17 18 19 16 H 0.000000 17 C 2.710784 0.000000 18 H 2.094766 1.080600 0.000000 19 H 3.735143 1.080439 1.801340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504232 1.0081542 0.8774570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6756464099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000209 0.000042 0.000101 Rot= 1.000000 -0.000068 -0.000031 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442269743610E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003582180 -0.001623118 -0.004178731 2 8 -0.004447815 -0.000381374 -0.003284034 3 8 -0.001323291 -0.000863421 0.000493277 4 6 0.003129204 0.000902417 0.002259140 5 6 0.001691719 0.000532890 0.001215521 6 6 0.001474845 0.000481472 0.001147041 7 6 0.002318687 0.000588152 0.001949304 8 6 0.000305199 0.000253332 0.000401697 9 6 0.000705740 0.000326686 0.000558579 10 1 0.000442841 0.000093614 0.000357442 11 1 0.000290820 0.000061881 0.000225082 12 1 -0.000044417 0.000009145 -0.000033639 13 1 0.000003975 0.000011492 0.000014308 14 6 -0.000421200 -0.000275779 -0.000280719 15 1 -0.000036699 -0.000045757 -0.000040235 16 1 -0.000196462 -0.000034680 -0.000124921 17 6 -0.000154812 -0.000003185 -0.000483304 18 1 -0.000116365 -0.000012173 -0.000119379 19 1 -0.000039788 -0.000021593 -0.000076430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447815 RMS 0.001340048 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005468877 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.96623 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.655821 -0.160660 -0.524718 2 8 0 -0.993671 0.774633 -1.356790 3 8 0 -1.892710 -1.552027 -0.596860 4 6 0 1.226085 1.480754 -0.349058 5 6 0 1.549839 0.041029 -0.308392 6 6 0 0.893523 -0.769857 0.752219 7 6 0 -0.038310 -0.063431 1.651738 8 6 0 -0.170199 1.280958 1.634002 9 6 0 0.478808 2.077381 0.603758 10 1 0 1.637159 2.045826 -1.186733 11 1 0 -0.556878 -0.678481 2.388566 12 1 0 -0.794196 1.806886 2.355911 13 1 0 0.290074 3.148677 0.599444 14 6 0 2.430248 -0.475583 -1.181205 15 1 0 2.914482 0.108699 -1.950260 16 1 0 2.724078 -1.515170 -1.193440 17 6 0 1.154402 -2.073996 0.941879 18 1 0 1.844465 -2.641513 0.334023 19 1 0 0.687088 -2.667907 1.714041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416177 0.000000 3 O 1.413232 2.607511 0.000000 4 C 3.321216 2.538001 4.357299 0.000000 5 C 3.219275 2.847237 3.804233 1.476238 0.000000 6 C 2.915621 3.224108 3.192946 2.527579 1.487677 7 C 2.713440 3.265932 3.272753 2.826020 2.524924 8 C 2.990887 3.143137 3.996198 2.433527 2.875561 9 C 3.292252 2.776526 4.498687 1.349905 2.475046 10 H 4.018776 2.926793 5.074690 1.090865 2.190506 11 H 3.156428 4.041042 3.385306 3.916100 3.497075 12 H 3.593280 3.858690 4.605203 3.391866 3.963744 13 H 4.000245 3.333308 5.319052 2.134886 3.473996 14 C 4.150434 3.649259 4.493123 2.443304 1.343060 15 H 4.795038 4.008658 5.262965 2.701309 2.136015 16 H 4.633077 4.369387 4.655320 3.454349 2.141005 17 C 3.702582 4.244148 3.453269 3.782580 2.488550 18 H 4.375394 4.752255 4.002500 4.223989 2.774083 19 H 4.097262 4.909791 3.638793 4.664578 3.488970 6 7 8 9 10 6 C 0.000000 7 C 1.475291 0.000000 8 C 2.472830 1.350959 0.000000 9 C 2.881109 2.439006 1.454958 0.000000 10 H 3.498657 3.913193 3.436294 2.132752 0.000000 11 H 2.188525 1.090923 2.135015 3.442813 5.001841 12 H 3.472726 2.136659 1.089553 2.182601 4.303360 13 H 3.967669 3.395997 2.184156 1.087802 2.494263 14 C 2.487217 3.780108 4.215822 3.675845 2.643203 15 H 3.487051 4.660794 4.872000 4.041191 2.442742 16 H 2.773448 4.222958 4.918293 4.601910 3.723188 17 C 1.343432 2.443120 3.672781 4.219560 4.662293 18 H 2.140625 3.453654 4.597238 4.919933 4.932223 19 H 2.137829 2.704326 4.041644 4.877896 5.615729 11 12 13 14 15 11 H 0.000000 12 H 2.496886 0.000000 13 H 4.308761 2.461954 0.000000 14 C 4.659115 5.302631 4.570155 0.000000 15 H 5.612076 5.931378 4.757097 1.080423 0.000000 16 H 4.929045 6.001017 5.557902 1.080382 1.801660 17 C 2.639857 4.567031 5.304775 2.947913 4.028214 18 H 3.720361 5.553271 6.001073 2.707454 3.731829 19 H 2.441363 4.757098 5.935705 4.028317 5.108613 16 17 18 19 16 H 0.000000 17 C 2.708461 0.000000 18 H 2.091773 1.080626 0.000000 19 H 3.732503 1.080438 1.801296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473383 1.0002425 0.8721293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1973142330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000220 0.000054 0.000114 Rot= 1.000000 -0.000068 -0.000030 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517411451415E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003353930 -0.001492567 -0.003839349 2 8 -0.004138741 -0.000382280 -0.003065819 3 8 -0.001223623 -0.000785837 0.000444743 4 6 0.002811349 0.000796368 0.002048363 5 6 0.001557901 0.000473670 0.001108442 6 6 0.001356180 0.000423209 0.001046478 7 6 0.002056286 0.000530547 0.001703500 8 6 0.000363393 0.000232275 0.000391617 9 6 0.000752359 0.000299075 0.000572272 10 1 0.000390733 0.000079674 0.000324720 11 1 0.000255029 0.000056890 0.000195230 12 1 -0.000029809 0.000007861 -0.000025593 13 1 0.000020026 0.000012372 0.000022320 14 6 -0.000357682 -0.000191248 -0.000228787 15 1 -0.000034178 -0.000034727 -0.000034706 16 1 -0.000172746 -0.000022323 -0.000109476 17 6 -0.000115902 0.000021038 -0.000388047 18 1 -0.000099982 -0.000007859 -0.000099538 19 1 -0.000036665 -0.000016138 -0.000066369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138741 RMS 0.001231831 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005620492 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 4.27136 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.663109 -0.163830 -0.532978 2 8 0 -1.011606 0.772918 -1.370096 3 8 0 -1.898007 -1.555483 -0.594973 4 6 0 1.242098 1.485082 -0.337358 5 6 0 1.558411 0.043873 -0.301765 6 6 0 0.901174 -0.767145 0.758108 7 6 0 -0.026646 -0.060512 1.661264 8 6 0 -0.167942 1.282309 1.636421 9 6 0 0.483372 2.079217 0.607273 10 1 0 1.664621 2.052723 -1.167595 11 1 0 -0.540487 -0.675146 2.401730 12 1 0 -0.796229 1.807910 2.354768 13 1 0 0.291836 3.150094 0.601442 14 6 0 2.428552 -0.476562 -1.182683 15 1 0 2.912355 0.106683 -1.952769 16 1 0 2.713537 -1.518513 -1.201114 17 6 0 1.153868 -2.074067 0.939904 18 1 0 1.838626 -2.642794 0.327164 19 1 0 0.684542 -2.669227 1.709881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415175 0.000000 3 O 1.412699 2.609209 0.000000 4 C 3.346252 2.579323 4.378545 0.000000 5 C 3.236478 2.877121 3.819782 1.475942 0.000000 6 C 2.933674 3.249581 3.207447 2.527608 1.487630 7 C 2.739230 3.294525 3.290522 2.827200 2.525229 8 C 3.005517 3.163920 4.003162 2.434160 2.875862 9 C 3.307387 2.802028 4.508592 1.349441 2.474810 10 H 4.048411 2.973398 5.102878 1.090887 2.190073 11 H 3.183431 4.067618 3.405596 3.917499 3.497320 12 H 3.602543 3.871977 4.607309 3.392129 3.964003 13 H 4.011335 3.352146 5.326281 2.134621 3.473990 14 C 4.154709 3.664834 4.497620 2.443418 1.343136 15 H 4.798319 4.022543 5.267446 2.701721 2.136101 16 H 4.629968 4.376746 4.651356 3.454387 2.141073 17 C 3.708605 4.258016 3.455245 3.782423 2.488185 18 H 4.375758 4.761471 3.999375 4.223363 2.773491 19 H 4.101085 4.920523 3.636254 4.664798 3.488736 6 7 8 9 10 6 C 0.000000 7 C 1.475083 0.000000 8 C 2.472793 1.350463 0.000000 9 C 2.880814 2.439150 1.455478 0.000000 10 H 3.498977 3.915174 3.437198 2.132184 0.000000 11 H 2.188228 1.090916 2.134507 3.443091 5.004383 12 H 3.472953 2.136400 1.089505 2.182825 4.303807 13 H 3.967442 3.395974 2.184307 1.087887 2.493642 14 C 2.486764 3.780096 4.216961 3.676911 2.642177 15 H 3.486730 4.661214 4.873666 4.042854 2.441396 16 H 2.772682 4.222272 4.919262 4.602995 3.722241 17 C 1.343484 2.443026 3.673905 4.220187 4.661847 18 H 2.140698 3.453584 4.598577 4.920626 4.930767 19 H 2.137923 2.704357 4.043114 4.878928 5.615802 11 12 13 14 15 11 H 0.000000 12 H 2.496633 0.000000 13 H 4.308858 2.461604 0.000000 14 C 4.658610 5.303921 4.571793 0.000000 15 H 5.612045 5.933182 4.759566 1.080404 0.000000 16 H 4.927517 6.002320 5.559653 1.080379 1.801604 17 C 2.639082 4.568858 5.305611 2.946560 4.026848 18 H 3.719629 5.555394 6.002111 2.705589 3.729694 19 H 2.440432 4.759550 5.936948 4.026944 5.107234 16 17 18 19 16 H 0.000000 17 C 2.706504 0.000000 18 H 2.089284 1.080645 0.000000 19 H 3.730262 1.080438 1.801254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444025 0.9922049 0.8667085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7179272692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000235 0.000067 0.000130 Rot= 1.000000 -0.000068 -0.000029 0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586020883003E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.60D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003144857 -0.001365779 -0.003518905 2 8 -0.003856272 -0.000387338 -0.002863512 3 8 -0.001127364 -0.000712957 0.000394898 4 6 0.002522237 0.000700347 0.001849244 5 6 0.001422766 0.000419155 0.001001806 6 6 0.001234831 0.000370319 0.000944033 7 6 0.001813488 0.000473275 0.001480186 8 6 0.000416618 0.000215340 0.000387467 9 6 0.000794633 0.000276608 0.000587011 10 1 0.000343519 0.000067544 0.000292670 11 1 0.000220909 0.000051180 0.000167587 12 1 -0.000016375 0.000007292 -0.000017681 13 1 0.000034416 0.000013512 0.000030173 14 6 -0.000290316 -0.000118675 -0.000177200 15 1 -0.000029648 -0.000024866 -0.000028347 16 1 -0.000150133 -0.000011995 -0.000094958 17 6 -0.000072564 0.000042344 -0.000297475 18 1 -0.000083807 -0.000004300 -0.000081115 19 1 -0.000032081 -0.000011005 -0.000055883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856272 RMS 0.001131810 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005692688 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.57648 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.670609 -0.167005 -0.541259 2 8 0 -1.029912 0.771031 -1.383730 3 8 0 -1.903349 -1.558927 -0.593149 4 6 0 1.257819 1.489248 -0.325806 5 6 0 1.566951 0.046636 -0.295207 6 6 0 0.908773 -0.764528 0.763905 7 6 0 -0.015405 -0.057662 1.670307 8 6 0 -0.165129 1.283681 1.639048 9 6 0 0.488631 2.081080 0.611219 10 1 0 1.691156 2.059296 -1.148805 11 1 0 -0.525009 -0.671859 2.414041 12 1 0 -0.797400 1.808935 2.354078 13 1 0 0.294872 3.151627 0.604204 14 6 0 2.427125 -0.477200 -1.183957 15 1 0 2.910425 0.105178 -1.954993 16 1 0 2.703622 -1.521308 -1.208421 17 6 0 1.153576 -2.073998 0.938301 18 1 0 1.833373 -2.643854 0.321076 19 1 0 0.682159 -2.670281 1.706130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414270 0.000000 3 O 1.412200 2.610864 0.000000 4 C 3.371243 2.620830 4.399526 0.000000 5 C 3.253917 2.907460 3.835308 1.475680 0.000000 6 C 2.951897 3.275481 3.221909 2.527610 1.487583 7 C 2.764539 3.323115 3.307773 2.828162 2.525465 8 C 3.020711 3.185568 4.010553 2.434685 2.876061 9 C 3.323313 2.828785 4.519040 1.349049 2.474540 10 H 4.077621 3.019773 5.130376 1.090900 2.189716 11 H 3.209529 4.093888 3.424895 3.918625 3.497507 12 H 3.612451 3.886195 4.609963 3.392330 3.964160 13 H 4.023496 3.372562 5.334337 2.134406 3.473917 14 C 4.159411 3.680909 4.502465 2.443485 1.343198 15 H 4.801937 4.036825 5.272219 2.702038 2.136174 16 H 4.627433 4.384612 4.648027 3.454389 2.141128 17 C 3.715069 4.272427 3.457662 3.782269 2.487872 18 H 4.376790 4.771394 3.996995 4.222826 2.772999 19 H 4.105199 4.931637 3.634095 4.664958 3.488530 6 7 8 9 10 6 C 0.000000 7 C 1.474900 0.000000 8 C 2.472712 1.350036 0.000000 9 C 2.880507 2.439250 1.455912 0.000000 10 H 3.499224 3.916791 3.437949 2.131719 0.000000 11 H 2.187982 1.090905 2.134072 3.443299 5.006442 12 H 3.473094 2.136174 1.089461 2.183001 4.304158 13 H 3.967197 3.395936 2.184427 1.087962 2.493159 14 C 2.486387 3.780051 4.217800 3.677664 2.641344 15 H 3.486461 4.661523 4.874939 4.044097 2.440314 16 H 2.772052 4.221664 4.919937 4.603746 3.721474 17 C 1.343523 2.442941 3.674785 4.220641 4.661451 18 H 2.140759 3.453519 4.599630 4.921130 4.929543 19 H 2.137998 2.704377 4.044281 4.879725 5.615837 11 12 13 14 15 11 H 0.000000 12 H 2.496423 0.000000 13 H 4.308916 2.461288 0.000000 14 C 4.658173 5.304871 4.573009 0.000000 15 H 5.611991 5.934546 4.761456 1.080388 0.000000 16 H 4.926241 6.003255 5.560937 1.080376 1.801553 17 C 2.638456 4.570328 5.306237 2.945449 4.025727 18 H 3.719036 5.557102 6.002895 2.704082 3.727963 19 H 2.439689 4.761544 5.937916 4.025806 5.106091 16 17 18 19 16 H 0.000000 17 C 2.704907 0.000000 18 H 2.087296 1.080660 0.000000 19 H 3.728413 1.080439 1.801213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416135 0.9840362 0.8611882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2371108722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000255 0.000080 0.000149 Rot= 1.000000 -0.000068 -0.000027 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648634802320E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002953237 -0.001244463 -0.003221089 2 8 -0.003595485 -0.000393903 -0.002673708 3 8 -0.001036174 -0.000645163 0.000345537 4 6 0.002258819 0.000613484 0.001662100 5 6 0.001289869 0.000369796 0.000898722 6 6 0.001115070 0.000323435 0.000843541 7 6 0.001591100 0.000417954 0.001279034 8 6 0.000463537 0.000202647 0.000387792 9 6 0.000829854 0.000258812 0.000601516 10 1 0.000300997 0.000057047 0.000261655 11 1 0.000188987 0.000045075 0.000142382 12 1 -0.000004245 0.000007332 -0.000009986 13 1 0.000046994 0.000014803 0.000037601 14 6 -0.000222053 -0.000058776 -0.000127729 15 1 -0.000023859 -0.000016451 -0.000021776 16 1 -0.000128840 -0.000003707 -0.000081387 17 6 -0.000026669 0.000059993 -0.000214191 18 1 -0.000068151 -0.000001427 -0.000064440 19 1 -0.000026515 -0.000006489 -0.000045574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595485 RMS 0.001039915 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005672101 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.88159 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.678336 -0.170174 -0.549553 2 8 0 -1.048598 0.768949 -1.397690 3 8 0 -1.908729 -1.562353 -0.591410 4 6 0 1.273217 1.493251 -0.314446 5 6 0 1.575404 0.049309 -0.288766 6 6 0 0.916264 -0.762014 0.769563 7 6 0 -0.004628 -0.054898 1.678847 8 6 0 -0.161725 1.285087 1.641928 9 6 0 0.494624 2.082988 0.615629 10 1 0 1.716682 2.065528 -1.130481 11 1 0 -0.510562 -0.668666 2.425413 12 1 0 -0.797639 1.809994 2.353910 13 1 0 0.299245 3.153304 0.607807 14 6 0 2.426025 -0.477511 -1.184990 15 1 0 2.908821 0.104172 -1.956847 16 1 0 2.694421 -1.523573 -1.215293 17 6 0 1.153586 -2.073783 0.937100 18 1 0 1.828812 -2.644682 0.315818 19 1 0 0.680059 -2.671052 1.702863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413455 0.000000 3 O 1.411735 2.612447 0.000000 4 C 3.396163 2.662491 4.420204 0.000000 5 C 3.271544 2.938193 3.850743 1.475448 0.000000 6 C 2.970234 3.301744 3.236259 2.527590 1.487538 7 C 2.789329 3.351668 3.324468 2.828935 2.525641 8 C 3.036525 3.208149 4.018424 2.435116 2.876168 9 C 3.340082 2.856867 4.530073 1.348717 2.474241 10 H 4.106335 3.065827 5.157104 1.090905 2.189425 11 H 3.234597 4.119750 3.443076 3.919514 3.497644 12 H 3.623092 3.901443 4.613259 3.392477 3.964226 13 H 4.036808 3.394680 5.343285 2.134233 3.473790 14 C 4.164615 3.697555 4.507694 2.443505 1.343247 15 H 4.806011 4.051635 5.277357 2.702262 2.136236 16 H 4.625571 4.393076 4.645398 3.454356 2.141170 17 C 3.722049 4.287422 3.460589 3.782117 2.487609 18 H 4.378601 4.782099 3.995461 4.222370 2.772602 19 H 4.109720 4.943206 3.632454 4.665061 3.488351 6 7 8 9 10 6 C 0.000000 7 C 1.474738 0.000000 8 C 2.472590 1.349668 0.000000 9 C 2.880193 2.439312 1.456272 0.000000 10 H 3.499404 3.918091 3.438568 2.131345 0.000000 11 H 2.187781 1.090890 2.133703 3.443446 5.008075 12 H 3.473161 2.135978 1.089419 2.183138 4.304427 13 H 3.966938 3.395884 2.184522 1.088031 2.492796 14 C 2.486080 3.779979 4.218372 3.678137 2.640679 15 H 3.486240 4.661733 4.875858 4.044959 2.439465 16 H 2.771546 4.221128 4.920351 4.604201 3.720862 17 C 1.343551 2.442856 3.675437 4.220938 4.661101 18 H 2.140810 3.453452 4.600423 4.921464 4.928532 19 H 2.138053 2.704373 4.045164 4.880303 5.615836 11 12 13 14 15 11 H 0.000000 12 H 2.496254 0.000000 13 H 4.308937 2.460998 0.000000 14 C 4.657799 5.305516 4.573854 0.000000 15 H 5.611921 5.935512 4.762829 1.080375 0.000000 16 H 4.925193 6.003863 5.561812 1.080371 1.801506 17 C 2.637957 4.571472 5.306673 2.944563 4.024831 18 H 3.718561 5.558435 6.003455 2.702909 3.726610 19 H 2.439099 4.763111 5.938627 4.024887 5.105167 16 17 18 19 16 H 0.000000 17 C 2.703646 0.000000 18 H 2.085777 1.080670 0.000000 19 H 3.726930 1.080441 1.801173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389664 0.9757376 0.8555648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7547254645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 -0.000024 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705782324030E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002777082 -0.001129922 -0.002947847 2 8 -0.003351781 -0.000399939 -0.002493371 3 8 -0.000951134 -0.000582457 0.000297958 4 6 0.002018758 0.000535214 0.001487283 5 6 0.001161927 0.000325691 0.000801382 6 6 0.001000114 0.000282633 0.000747875 7 6 0.001389722 0.000365900 0.001099792 8 6 0.000503044 0.000193593 0.000390964 9 6 0.000855871 0.000244813 0.000614076 10 1 0.000262937 0.000048072 0.000231986 11 1 0.000159718 0.000038901 0.000119757 12 1 0.000006479 0.000007829 -0.000002640 13 1 0.000057611 0.000016078 0.000044309 14 6 -0.000155598 -0.000011256 -0.000081830 15 1 -0.000017463 -0.000009573 -0.000015436 16 1 -0.000109050 0.000002636 -0.000068832 17 6 0.000019673 0.000073695 -0.000139862 18 1 -0.000053337 0.000000833 -0.000049706 19 1 -0.000020409 -0.000002741 -0.000035859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351781 RMS 0.000955822 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005555513 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 5.18670 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.686304 -0.173326 -0.557857 2 8 0 -1.067650 0.766661 -1.411953 3 8 0 -1.914137 -1.565753 -0.589778 4 6 0 1.288255 1.497087 -0.303326 5 6 0 1.583721 0.051886 -0.282484 6 6 0 0.923602 -0.759606 0.775043 7 6 0 0.005656 -0.052232 1.686873 8 6 0 -0.157707 1.286541 1.645102 9 6 0 0.501367 2.084954 0.620525 10 1 0 1.741120 2.071406 -1.112735 11 1 0 -0.497232 -0.665611 2.435789 12 1 0 -0.796894 1.811120 2.354330 13 1 0 0.304984 3.155147 0.612302 14 6 0 2.425301 -0.477518 -1.185750 15 1 0 2.907646 0.103634 -1.958272 16 1 0 2.686015 -1.525338 -1.221663 17 6 0 1.153954 -2.073419 0.936320 18 1 0 1.825034 -2.645268 0.311420 19 1 0 0.678352 -2.671541 1.700133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412723 0.000000 3 O 1.411305 2.613937 0.000000 4 C 3.420974 2.704231 4.440536 0.000000 5 C 3.289317 2.969237 3.866031 1.475242 0.000000 6 C 2.988638 3.328292 3.250442 2.527551 1.487495 7 C 2.813575 3.380133 3.340583 2.829549 2.525767 8 C 3.053006 3.231696 4.026825 2.435469 2.876201 9 C 3.357725 2.886292 4.541713 1.348437 2.473920 10 H 4.134482 3.111443 5.182983 1.090904 2.189189 11 H 3.258551 4.145105 3.460048 3.920202 3.497739 12 H 3.634544 3.917791 4.617280 3.392579 3.964217 13 H 4.051324 3.418567 5.353167 2.134095 3.473620 14 C 4.170381 3.714816 4.513332 2.443483 1.343285 15 H 4.810639 4.067069 5.282919 2.702404 2.136287 16 H 4.624472 4.402212 4.643524 3.454292 2.141202 17 C 3.729609 4.303018 3.464085 3.781967 2.487389 18 H 4.381282 4.793631 3.994861 4.221984 2.772290 19 H 4.114754 4.955284 3.631455 4.665114 3.488197 6 7 8 9 10 6 C 0.000000 7 C 1.474597 0.000000 8 C 2.472438 1.349350 0.000000 9 C 2.879875 2.439343 1.456571 0.000000 10 H 3.499524 3.919117 3.439072 2.131047 0.000000 11 H 2.187620 1.090873 2.133392 3.443544 5.009341 12 H 3.473166 2.135806 1.089379 2.183241 4.304625 13 H 3.966669 3.395819 2.184593 1.088093 2.492536 14 C 2.485837 3.779883 4.218715 3.678371 2.640160 15 H 3.486062 4.661859 4.876471 4.045492 2.438820 16 H 2.771152 4.220658 4.920545 4.604406 3.720384 17 C 1.343569 2.442768 3.675889 4.221098 4.660790 18 H 2.140852 3.453381 4.600988 4.921650 4.927704 19 H 2.138091 2.704344 4.045792 4.880689 5.615803 11 12 13 14 15 11 H 0.000000 12 H 2.496123 0.000000 13 H 4.308927 2.460732 0.000000 14 C 4.657481 5.305899 4.574384 0.000000 15 H 5.611837 5.936132 4.763763 1.080364 0.000000 16 H 4.924343 6.004193 5.562345 1.080365 1.801462 17 C 2.637565 4.572330 5.306943 2.943876 4.024135 18 H 3.718186 5.559440 6.003823 2.702032 3.725589 19 H 2.438636 4.764302 5.939114 4.024163 5.104437 16 17 18 19 16 H 0.000000 17 C 2.702683 0.000000 18 H 2.084676 1.080675 0.000000 19 H 3.725773 1.080443 1.801137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364545 0.9673173 0.8498380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2708931785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000306 0.000106 0.000194 Rot= 1.000000 -0.000067 -0.000021 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757970189176E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002614482 -0.001023002 -0.002699681 2 8 -0.003121248 -0.000403978 -0.002320186 3 8 -0.000872844 -0.000524687 0.000253011 4 6 0.001800289 0.000465148 0.001325180 5 6 0.001040953 0.000286739 0.000711227 6 6 0.000892324 0.000247602 0.000659071 7 6 0.001209733 0.000318145 0.000942126 8 6 0.000534368 0.000187147 0.000395368 9 6 0.000871217 0.000233496 0.000622927 10 1 0.000229070 0.000040476 0.000203969 11 1 0.000133462 0.000032966 0.000099776 12 1 0.000015726 0.000008615 0.000004191 13 1 0.000066127 0.000017146 0.000050028 14 6 -0.000093249 0.000024864 -0.000040643 15 1 -0.000011012 -0.000004176 -0.000009637 16 1 -0.000090916 0.000007212 -0.000057370 17 6 0.000064341 0.000083515 -0.000075369 18 1 -0.000039694 0.000002558 -0.000036971 19 1 -0.000014165 0.000000214 -0.000027017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121248 RMS 0.000879030 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005352681 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.49180 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.694521 -0.176451 -0.566172 2 8 0 -1.087026 0.764163 -1.426478 3 8 0 -1.919572 -1.569119 -0.588271 4 6 0 1.302892 1.500753 -0.292490 5 6 0 1.591861 0.054364 -0.276393 6 6 0 0.930754 -0.757305 0.780322 7 6 0 0.015432 -0.049673 1.694389 8 6 0 -0.153067 1.288056 1.648603 9 6 0 0.508848 2.086989 0.625913 10 1 0 1.764400 2.076920 -1.095671 11 1 0 -0.485064 -0.662725 2.445145 12 1 0 -0.795131 1.812340 2.355388 13 1 0 0.312074 3.157168 0.617711 14 6 0 2.424988 -0.477250 -1.186216 15 1 0 2.906980 0.103519 -1.959234 16 1 0 2.678464 -1.526642 -1.227475 17 6 0 1.154723 -2.072910 0.935966 18 1 0 1.822105 -2.645610 0.307890 19 1 0 0.677132 -2.671760 1.697970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412066 0.000000 3 O 1.410908 2.615326 0.000000 4 C 3.445635 2.745943 4.460480 0.000000 5 C 3.307197 3.000491 3.881125 1.475060 0.000000 6 C 3.007076 3.355036 3.264422 2.527497 1.487453 7 C 2.837278 3.408453 3.356113 2.830029 2.525853 8 C 3.070193 3.256204 4.035789 2.435754 2.876174 9 C 3.376250 2.917018 4.553965 1.348200 2.473588 10 H 4.161992 3.156484 5.207946 1.090897 2.188999 11 H 3.281353 4.169872 3.475770 3.920723 3.497800 12 H 3.646875 3.935274 4.622095 3.392646 3.964149 13 H 4.067065 3.444221 5.363994 2.133986 3.473423 14 C 4.176756 3.732704 4.519394 2.443429 1.343314 15 H 4.815892 4.083181 5.288938 2.702480 2.136331 16 H 4.624212 4.412064 4.642448 3.454203 2.141225 17 C 3.737802 4.319209 3.468197 3.781815 2.487208 18 H 4.384904 4.805999 3.995258 4.221654 2.772050 19 H 4.120393 4.967896 3.631196 4.665123 3.488064 6 7 8 9 10 6 C 0.000000 7 C 1.474474 0.000000 8 C 2.472262 1.349076 0.000000 9 C 2.879558 2.439349 1.456819 0.000000 10 H 3.499592 3.919913 3.439480 2.130813 0.000000 11 H 2.187492 1.090855 2.133131 3.443602 5.010301 12 H 3.473123 2.135656 1.089341 2.183318 4.304766 13 H 3.966397 3.395742 2.184646 1.088150 2.492361 14 C 2.485647 3.779771 4.218871 3.678414 2.639765 15 H 3.485923 4.661918 4.876834 4.045761 2.438348 16 H 2.770852 4.220244 4.920560 4.604412 3.720019 17 C 1.343579 2.442678 3.676174 4.221143 4.660509 18 H 2.140887 3.453307 4.601363 4.921715 4.927028 19 H 2.138115 2.704292 4.046208 4.880913 5.615740 11 12 13 14 15 11 H 0.000000 12 H 2.496025 0.000000 13 H 4.308889 2.460485 0.000000 14 C 4.657208 5.306067 4.574664 0.000000 15 H 5.611742 5.936469 4.764342 1.080354 0.000000 16 H 4.923657 6.004296 5.562606 1.080359 1.801421 17 C 2.637261 4.572948 5.307077 2.943359 4.023609 18 H 3.717892 5.560170 6.004033 2.701408 3.724851 19 H 2.438276 4.765176 5.939413 4.023606 5.103875 16 17 18 19 16 H 0.000000 17 C 2.701975 0.000000 18 H 2.083935 1.080677 0.000000 19 H 3.724896 1.080446 1.801102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340697 0.9587889 0.8440112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7859763260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000336 0.000118 0.000218 Rot= 1.000000 -0.000065 -0.000019 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805671162232E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002463795 -0.000924260 -0.002475896 2 8 -0.002900889 -0.000405041 -0.002152746 3 8 -0.000801481 -0.000471551 0.000211135 4 6 0.001602007 0.000402973 0.001176178 5 6 0.000928456 0.000252633 0.000629070 6 6 0.000793333 0.000217775 0.000578442 7 6 0.001051174 0.000275437 0.000805487 8 6 0.000557088 0.000182100 0.000399536 9 6 0.000875135 0.000223707 0.000626482 10 1 0.000199104 0.000034119 0.000177892 11 1 0.000110488 0.000027536 0.000082444 12 1 0.000023476 0.000009509 0.000010357 13 1 0.000072482 0.000017841 0.000054525 14 6 -0.000036870 0.000051018 -0.000004890 15 1 -0.000004929 -0.000000120 -0.000004568 16 1 -0.000074572 0.000010264 -0.000047079 17 6 0.000105417 0.000089810 -0.000020955 18 1 -0.000027497 0.000003834 -0.000026213 19 1 -0.000008125 0.000002417 -0.000019202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900889 RMS 0.000808928 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005085904 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.79690 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.702994 -0.179541 -0.574501 2 8 0 -1.106667 0.761459 -1.441208 3 8 0 -1.925034 -1.572443 -0.586906 4 6 0 1.317093 1.504249 -0.281979 5 6 0 1.599794 0.056743 -0.270516 6 6 0 0.937700 -0.755108 0.785386 7 6 0 0.024710 -0.047223 1.701413 8 6 0 -0.147810 1.289642 1.652454 9 6 0 0.517031 2.089098 0.631780 10 1 0 1.786474 2.082067 -1.079376 11 1 0 -0.474050 -0.660026 2.453500 12 1 0 -0.792344 1.813674 2.357120 13 1 0 0.320456 3.159369 0.624017 14 6 0 2.425107 -0.476742 -1.186378 15 1 0 2.906868 0.103771 -1.959721 16 1 0 2.671806 -1.527531 -1.232688 17 6 0 1.155920 -2.072264 0.936031 18 1 0 1.820057 -2.645713 0.305207 19 1 0 0.676466 -2.671727 1.696385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411477 0.000000 3 O 1.410543 2.616611 0.000000 4 C 3.470107 2.787500 4.480000 0.000000 5 C 3.325153 3.031843 3.895993 1.474898 0.000000 6 C 3.025530 3.381882 3.278180 2.527429 1.487414 7 C 2.860464 3.436575 3.371083 2.830399 2.525906 8 C 3.088110 3.281634 4.045341 2.435985 2.876104 9 C 3.395636 2.948948 4.566810 1.348000 2.473253 10 H 4.188813 3.200811 5.231946 1.090887 2.188845 11 H 3.303023 4.193992 3.490262 3.921111 3.497834 12 H 3.660135 3.953890 4.627749 3.392684 3.964038 13 H 4.084007 3.471571 5.375742 2.133901 3.473209 14 C 4.183771 3.751200 4.525887 2.443350 1.343336 15 H 4.821818 4.099984 5.295431 2.702506 2.136368 16 H 4.624842 4.422648 4.642197 3.454097 2.141240 17 C 3.746665 4.335960 3.472958 3.781662 2.487056 18 H 4.389508 4.819180 3.996684 4.221368 2.771866 19 H 4.126711 4.981045 3.631755 4.665093 3.487947 6 7 8 9 10 6 C 0.000000 7 C 1.474366 0.000000 8 C 2.472072 1.348840 0.000000 9 C 2.879247 2.439336 1.457023 0.000000 10 H 3.499617 3.920520 3.439809 2.130631 0.000000 11 H 2.187391 1.090835 2.132912 3.443629 5.011013 12 H 3.473044 2.135525 1.089306 2.183373 4.304862 13 H 3.966126 3.395657 2.184682 1.088201 2.492255 14 C 2.485503 3.779647 4.218884 3.678314 2.639471 15 H 3.485816 4.661924 4.877002 4.045828 2.438021 16 H 2.770629 4.219879 4.920441 4.604270 3.719747 17 C 1.343583 2.442588 3.676328 4.221100 4.660250 18 H 2.140915 3.453232 4.601587 4.921683 4.926470 19 H 2.138128 2.704224 4.046456 4.881009 5.615650 11 12 13 14 15 11 H 0.000000 12 H 2.495955 0.000000 13 H 4.308831 2.460257 0.000000 14 C 4.656975 5.306070 4.574756 0.000000 15 H 5.611640 5.936585 4.764651 1.080346 0.000000 16 H 4.923104 6.004224 5.562664 1.080353 1.801382 17 C 2.637030 4.573373 5.307103 2.942983 4.023223 18 H 3.717666 5.560676 6.004117 2.700990 3.724342 19 H 2.438001 4.765794 5.939562 4.023186 5.103449 16 17 18 19 16 H 0.000000 17 C 2.701478 0.000000 18 H 2.083490 1.080676 0.000000 19 H 3.724250 1.080449 1.801070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318030 0.9501701 0.8380913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3005129203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 -0.000016 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849316057014E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002323681 -0.000833903 -0.002274944 2 8 -0.002688723 -0.000402595 -0.001990536 3 8 -0.000736899 -0.000422739 0.000172475 4 6 0.001422672 0.000348365 0.001040506 5 6 0.000825447 0.000222956 0.000555260 6 6 0.000704158 0.000192461 0.000506739 7 6 0.000913706 0.000238190 0.000689027 8 6 0.000571183 0.000177344 0.000402258 9 6 0.000867613 0.000214394 0.000623628 10 1 0.000172732 0.000028839 0.000154002 11 1 0.000090911 0.000022800 0.000067690 12 1 0.000029742 0.000010356 0.000015721 13 1 0.000076692 0.000018057 0.000057655 14 6 0.000012223 0.000068822 0.000025041 15 1 0.000000477 0.000002788 -0.000000321 16 1 -0.000060085 0.000012073 -0.000037993 17 6 0.000141351 0.000093078 0.000023607 18 1 -0.000016970 0.000004736 -0.000017340 19 1 -0.000002551 0.000003979 -0.000012473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688723 RMS 0.000744866 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004784663 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.10200 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.711728 -0.182589 -0.582856 2 8 0 -1.126494 0.758557 -1.456077 3 8 0 -1.930525 -1.575716 -0.585699 4 6 0 1.330830 1.507576 -0.271821 5 6 0 1.607501 0.059023 -0.264863 6 6 0 0.944435 -0.753008 0.790237 7 6 0 0.033519 -0.044880 1.707985 8 6 0 -0.141958 1.291306 1.656665 9 6 0 0.525855 2.091278 0.638098 10 1 0 1.807318 2.086854 -1.063910 11 1 0 -0.464127 -0.657519 2.460913 12 1 0 -0.788548 1.815135 2.359543 13 1 0 0.330027 3.161740 0.631169 14 6 0 2.425661 -0.476030 -1.186236 15 1 0 2.907325 0.104334 -1.959741 16 1 0 2.666056 -1.528053 -1.237281 17 6 0 1.157560 -2.071491 0.936501 18 1 0 1.818889 -2.645590 0.303327 19 1 0 0.676399 -2.671467 1.695374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410946 0.000000 3 O 1.410207 2.617796 0.000000 4 C 3.494360 2.828769 4.499071 0.000000 5 C 3.343169 3.063180 3.910619 1.474754 0.000000 6 C 3.044004 3.408739 3.291724 2.527352 1.487376 7 C 2.883193 3.464453 3.385545 2.830683 2.525935 8 C 3.106766 3.307914 4.055489 2.436172 2.876004 9 C 3.415842 2.981941 4.580211 1.347830 2.472925 10 H 4.214910 3.244290 5.254957 1.090876 2.188721 11 H 3.323642 4.217442 3.503606 3.921396 3.497847 12 H 3.674353 3.973603 4.634268 3.392703 3.963898 13 H 4.102091 3.500476 5.388353 2.133836 3.472991 14 C 4.191439 3.770256 4.532804 2.443256 1.343352 15 H 4.828436 4.117449 5.302392 2.702499 2.136401 16 H 4.626396 4.433948 4.642778 3.453981 2.141248 17 C 3.756223 4.353218 3.478384 3.781505 2.486928 18 H 4.395105 4.833115 3.999138 4.221111 2.771724 19 H 4.133762 4.994710 3.633182 4.665033 3.487844 6 7 8 9 10 6 C 0.000000 7 C 1.474272 0.000000 8 C 2.471876 1.348636 0.000000 9 C 2.878944 2.439308 1.457192 0.000000 10 H 3.499606 3.920977 3.440073 2.130493 0.000000 11 H 2.187311 1.090816 2.132728 3.443633 5.011529 12 H 3.472940 2.135410 1.089272 2.183411 4.304926 13 H 3.965861 3.395565 2.184704 1.088248 2.492201 14 C 2.485396 3.779518 4.218795 3.678115 2.639258 15 H 3.485735 4.661893 4.877030 4.045753 2.437809 16 H 2.770469 4.219556 4.920229 4.604027 3.719548 17 C 1.343582 2.442501 3.676382 4.220988 4.660007 18 H 2.140938 3.453158 4.601695 4.921578 4.926002 19 H 2.138130 2.704147 4.046576 4.881008 5.615536 11 12 13 14 15 11 H 0.000000 12 H 2.495905 0.000000 13 H 4.308756 2.460047 0.000000 14 C 4.656771 5.305952 4.574714 0.000000 15 H 5.611533 5.936543 4.764768 1.080339 0.000000 16 H 4.922654 6.004027 5.562580 1.080346 1.801346 17 C 2.636858 4.573647 5.307046 2.942718 4.022948 18 H 3.717495 5.561009 6.004104 2.700734 3.724011 19 H 2.437793 4.766213 5.939596 4.022877 5.103134 16 17 18 19 16 H 0.000000 17 C 2.701151 0.000000 18 H 2.083280 1.080673 0.000000 19 H 3.723788 1.080452 1.801041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296446 0.9414803 0.8320876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8151263675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000396 0.000137 0.000266 Rot= 1.000000 -0.000062 -0.000014 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889289968376E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002193049 -0.000751818 -0.002094703 2 8 -0.002483757 -0.000396498 -0.001833832 3 8 -0.000678728 -0.000377967 0.000136956 4 6 0.001261137 0.000300884 0.000918153 5 6 0.000732473 0.000197221 0.000489773 6 6 0.000625270 0.000170961 0.000444201 7 6 0.000796525 0.000206465 0.000591537 8 6 0.000577003 0.000172015 0.000402667 9 6 0.000849298 0.000204778 0.000613820 10 1 0.000149624 0.000024477 0.000132461 11 1 0.000074705 0.000018856 0.000055410 12 1 0.000034597 0.000011033 0.000020202 13 1 0.000078854 0.000017757 0.000059358 14 6 0.000053289 0.000079924 0.000049170 15 1 0.000005012 0.000004754 0.000003081 16 1 -0.000047488 0.000012918 -0.000030120 17 6 0.000171080 0.000093891 0.000058902 18 1 -0.000008219 0.000005341 -0.000010210 19 1 0.000002374 0.000005008 -0.000006826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483757 RMS 0.000686213 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004477846 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.40711 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.720727 -0.185590 -0.591246 2 8 0 -1.146425 0.755472 -1.471019 3 8 0 -1.936052 -1.578932 -0.584667 4 6 0 1.344085 1.510739 -0.262037 5 6 0 1.614977 0.061211 -0.259436 6 6 0 0.950972 -0.750997 0.794887 7 6 0 0.041912 -0.042635 1.714162 8 6 0 -0.135541 1.293049 1.661239 9 6 0 0.535241 2.093523 0.644822 10 1 0 1.826934 2.091293 -1.049309 11 1 0 -0.455185 -0.655196 2.467487 12 1 0 -0.783782 1.816729 2.362656 13 1 0 0.340645 3.164260 0.639085 14 6 0 2.426641 -0.475147 -1.185799 15 1 0 2.908338 0.105151 -1.959324 16 1 0 2.661202 -1.528257 -1.241254 17 6 0 1.159639 -2.070604 0.937351 18 1 0 1.818563 -2.645258 0.302185 19 1 0 0.676949 -2.671006 1.694917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410468 0.000000 3 O 1.409898 2.618888 0.000000 4 C 3.518378 2.869618 4.517683 0.000000 5 C 3.361240 3.094394 3.925004 1.474626 0.000000 6 C 3.062520 3.435528 3.305080 2.527266 1.487340 7 C 2.905553 3.492063 3.399583 2.830899 2.525947 8 C 3.126160 3.334954 4.066227 2.436324 2.875888 9 C 3.436803 3.015820 4.594111 1.347686 2.472611 10 H 4.240273 3.286810 5.276979 1.090863 2.188620 11 H 3.343348 4.240239 3.515949 3.921601 3.497845 12 H 3.689537 3.994351 4.641653 3.392707 3.963742 13 H 4.121220 3.530747 5.401739 2.133786 3.472776 14 C 4.199762 3.789799 4.540132 2.443155 1.343364 15 H 4.835743 4.135513 5.309796 2.702471 2.136430 16 H 4.628884 4.445923 4.644181 3.453862 2.141252 17 C 3.766484 4.370913 3.484477 3.781345 2.486818 18 H 4.401677 4.847718 4.002585 4.220875 2.771613 19 H 4.141581 5.008852 3.635506 4.664948 3.487751 6 7 8 9 10 6 C 0.000000 7 C 1.474189 0.000000 8 C 2.471679 1.348459 0.000000 9 C 2.878653 2.439269 1.457330 0.000000 10 H 3.499568 3.921316 3.440286 2.130388 0.000000 11 H 2.187247 1.090796 2.132573 3.443619 5.011898 12 H 3.472821 2.135310 1.089240 2.183436 4.304965 13 H 3.965603 3.395468 2.184716 1.088291 2.492185 14 C 2.485319 3.779388 4.218640 3.677857 2.639108 15 H 3.485677 4.661839 4.876964 4.045589 2.437688 16 H 2.770359 4.219269 4.919959 4.603724 3.719406 17 C 1.343577 2.442418 3.676365 4.220829 4.659772 18 H 2.140956 3.453087 4.601718 4.921418 4.925598 19 H 2.138126 2.704067 4.046604 4.880935 5.615402 11 12 13 14 15 11 H 0.000000 12 H 2.495872 0.000000 13 H 4.308671 2.459852 0.000000 14 C 4.656591 5.305756 4.574589 0.000000 15 H 5.611423 5.936393 4.764758 1.080333 0.000000 16 H 4.922282 6.003750 5.562407 1.080340 1.801311 17 C 2.636731 4.573809 5.306930 2.942540 4.022758 18 H 3.717366 5.561211 6.004018 2.700599 3.723813 19 H 2.437639 4.766485 5.939546 4.022655 5.102904 16 17 18 19 16 H 0.000000 17 C 2.700954 0.000000 18 H 2.083251 1.080668 0.000000 19 H 3.723471 1.080454 1.801014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275847 0.9327387 0.8260105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3304319332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000425 0.000144 0.000288 Rot= 1.000000 -0.000060 -0.000012 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925932765648E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002070989 -0.000677654 -0.001932862 2 8 -0.002285866 -0.000386952 -0.001683415 3 8 -0.000626440 -0.000336950 0.000104409 4 6 0.001116222 0.000259983 0.000808800 5 6 0.000649646 0.000174920 0.000432305 6 6 0.000556624 0.000152603 0.000390657 7 6 0.000698396 0.000179994 0.000511507 8 6 0.000575238 0.000165612 0.000400285 9 6 0.000821386 0.000194387 0.000597131 10 1 0.000129449 0.000020885 0.000113330 11 1 0.000061703 0.000015714 0.000045451 12 1 0.000038143 0.000011465 0.000023764 13 1 0.000079137 0.000016983 0.000059678 14 6 0.000086111 0.000085846 0.000067807 15 1 0.000008583 0.000005980 0.000005667 16 1 -0.000036732 0.000013067 -0.000023407 17 6 0.000194113 0.000092785 0.000085764 18 1 -0.000001263 0.000005707 -0.000004661 19 1 0.000006539 0.000005625 -0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285866 RMS 0.000632399 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004188573 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.71222 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.729999 -0.188540 -0.599687 2 8 0 -1.166372 0.752217 -1.485972 3 8 0 -1.941624 -1.582084 -0.583824 4 6 0 1.356853 1.513746 -0.252634 5 6 0 1.622227 0.063312 -0.254224 6 6 0 0.957336 -0.749063 0.799363 7 6 0 0.049964 -0.040478 1.720016 8 6 0 -0.128599 1.294865 1.666169 9 6 0 0.545099 2.095819 0.651896 10 1 0 1.845346 2.095403 -1.035580 11 1 0 -0.447068 -0.653039 2.473355 12 1 0 -0.778102 1.818450 2.366441 13 1 0 0.352143 3.166899 0.647656 14 6 0 2.428024 -0.474126 -1.185084 15 1 0 2.909868 0.106169 -1.958511 16 1 0 2.657212 -1.528190 -1.244620 17 6 0 1.162140 -2.069618 0.938551 18 1 0 1.819011 -2.644743 0.301696 19 1 0 0.678113 -2.670374 1.694985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410035 0.000000 3 O 1.409611 2.619895 0.000000 4 C 3.542157 2.909934 4.535835 0.000000 5 C 3.379377 3.125392 3.939162 1.474511 0.000000 6 C 3.081119 3.462186 3.318297 2.527176 1.487306 7 C 2.927663 3.519403 3.413305 2.831063 2.525946 8 C 3.146280 3.362653 4.077544 2.436449 2.875765 9 C 3.458442 3.050390 4.608445 1.347564 2.472315 10 H 4.264913 3.328280 5.298031 1.090850 2.188536 11 H 3.362329 4.262442 3.527487 3.921748 3.497832 12 H 3.705676 4.016055 4.649890 3.392703 3.963580 13 H 4.141274 3.562155 5.415787 2.133748 3.472571 14 C 4.208729 3.809742 4.547847 2.443053 1.343373 15 H 4.843719 4.154082 5.317606 2.702433 2.136457 16 H 4.632301 4.458509 4.646380 3.453743 2.141252 17 C 3.777446 4.388967 3.491227 3.781181 2.486721 18 H 4.409183 4.862880 4.006964 4.220652 2.771522 19 H 4.150183 5.023419 3.638731 4.664844 3.487665 6 7 8 9 10 6 C 0.000000 7 C 1.474116 0.000000 8 C 2.471488 1.348305 0.000000 9 C 2.878375 2.439222 1.457445 0.000000 10 H 3.499509 3.921567 3.440460 2.130309 0.000000 11 H 2.187195 1.090776 2.132440 3.443592 5.012157 12 H 3.472694 2.135221 1.089209 2.183451 4.304989 13 H 3.965354 3.395370 2.184718 1.088330 2.492196 14 C 2.485265 3.779262 4.218447 3.677570 2.639004 15 H 3.485637 4.661771 4.876841 4.045376 2.437634 16 H 2.770286 4.219016 4.919662 4.603394 3.719307 17 C 1.343571 2.442341 3.676300 4.220637 4.659544 18 H 2.140971 3.453021 4.601682 4.921221 4.925239 19 H 2.138116 2.703988 4.046571 4.880812 5.615251 11 12 13 14 15 11 H 0.000000 12 H 2.495850 0.000000 13 H 4.308578 2.459674 0.000000 14 C 4.656430 5.305514 4.574416 0.000000 15 H 5.611314 5.936180 4.764675 1.080326 0.000000 16 H 4.921969 6.003427 5.562186 1.080334 1.801278 17 C 2.636640 4.573891 5.306772 2.942427 4.022631 18 H 3.717270 5.561317 6.003880 2.700553 3.723710 19 H 2.437525 4.766650 5.939437 4.022498 5.102739 16 17 18 19 16 H 0.000000 17 C 2.700855 0.000000 18 H 2.083355 1.080662 0.000000 19 H 3.723264 1.080455 1.800988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256131 0.9239627 0.8198709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8469616388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 -0.000010 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959543194864E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001956708 -0.000610899 -0.001787137 2 8 -0.002095548 -0.000374375 -0.001540351 3 8 -0.000579440 -0.000299425 0.000074634 4 6 0.000986716 0.000224978 0.000711806 5 6 0.000576674 0.000155578 0.000382370 6 6 0.000497783 0.000136813 0.000345608 7 6 0.000617668 0.000158243 0.000447121 8 6 0.000566891 0.000157996 0.000395018 9 6 0.000785403 0.000183052 0.000574196 10 1 0.000111877 0.000017928 0.000096567 11 1 0.000051610 0.000013299 0.000037631 12 1 0.000040519 0.000011622 0.000026434 13 1 0.000077779 0.000015837 0.000058735 14 6 0.000110954 0.000087928 0.000081484 15 1 0.000011189 0.000006652 0.000007510 16 1 -0.000027717 0.000012734 -0.000017775 17 6 0.000210452 0.000090229 0.000105188 18 1 0.000003987 0.000005881 -0.000000504 19 1 0.000009909 0.000005930 0.000001463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095548 RMS 0.000582946 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003930069 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.01734 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.739548 -0.191436 -0.608195 2 8 0 -1.186252 0.748809 -1.500881 3 8 0 -1.947251 -1.585166 -0.583188 4 6 0 1.369136 1.516605 -0.243610 5 6 0 1.629265 0.065336 -0.249209 6 6 0 0.963561 -0.747196 0.803699 7 6 0 0.057764 -0.038393 1.725630 8 6 0 -0.121174 1.296749 1.671443 9 6 0 0.555328 2.098151 0.659257 10 1 0 1.862595 2.099207 -1.022712 11 1 0 -0.439588 -0.651019 2.478677 12 1 0 -0.771572 1.820288 2.370872 13 1 0 0.364339 3.169625 0.656757 14 6 0 2.429779 -0.472996 -1.184112 15 1 0 2.911855 0.107341 -1.957353 16 1 0 2.654037 -1.527894 -1.247408 17 6 0 1.165035 -2.068548 0.940066 18 1 0 1.820140 -2.644073 0.301767 19 1 0 0.679869 -2.669595 1.695540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409640 0.000000 3 O 1.409344 2.620824 0.000000 4 C 3.565703 2.949618 4.553539 0.000000 5 C 3.397602 3.156097 3.953121 1.474408 0.000000 6 C 3.099857 3.488669 3.331437 2.527082 1.487274 7 C 2.949660 3.546497 3.426840 2.831187 2.525938 8 C 3.167109 3.390910 4.089420 2.436553 2.875642 9 C 3.480675 3.085453 4.623137 1.347460 2.472041 10 H 4.288858 3.368633 5.318149 1.090838 2.188465 11 H 3.380812 4.284145 3.538459 3.921852 3.497810 12 H 3.722748 4.038625 4.658950 3.392693 3.963420 13 H 4.162112 3.594451 5.430373 2.133718 3.472380 14 C 4.218322 3.829990 4.555921 2.442953 1.343379 15 H 4.852324 4.173048 5.325769 2.702392 2.136483 16 H 4.636626 4.471627 4.649335 3.453630 2.141248 17 C 3.789098 4.407298 3.498612 3.781015 2.486634 18 H 4.417561 4.878482 4.012189 4.220436 2.771445 19 H 4.159573 5.038353 3.642848 4.664725 3.487585 6 7 8 9 10 6 C 0.000000 7 C 1.474051 0.000000 8 C 2.471304 1.348169 0.000000 9 C 2.878110 2.439169 1.457540 0.000000 10 H 3.499435 3.921751 3.440603 2.130251 0.000000 11 H 2.187151 1.090756 2.132326 3.443557 5.012336 12 H 3.472563 2.135142 1.089179 2.183460 4.305002 13 H 3.965116 3.395270 2.184714 1.088365 2.492224 14 C 2.485231 3.779145 4.218241 3.677278 2.638934 15 H 3.485612 4.661699 4.876691 4.045144 2.437628 16 H 2.770241 4.218792 4.919360 4.603060 3.719238 17 C 1.343562 2.442271 3.676203 4.220424 4.659321 18 H 2.140982 3.452958 4.601607 4.921000 4.924911 19 H 2.138102 2.703912 4.046496 4.880655 5.615087 11 12 13 14 15 11 H 0.000000 12 H 2.495836 0.000000 13 H 4.308481 2.459510 0.000000 14 C 4.656284 5.305253 4.574224 0.000000 15 H 5.611207 5.935937 4.764556 1.080319 0.000000 16 H 4.921700 6.003089 5.561947 1.080328 1.801246 17 C 2.636575 4.573916 5.306584 2.942362 4.022550 18 H 3.717200 5.561357 6.003704 2.700569 3.723674 19 H 2.437445 4.766739 5.939286 4.022391 5.102623 16 17 18 19 16 H 0.000000 17 C 2.700829 0.000000 18 H 2.083550 1.080656 0.000000 19 H 3.723139 1.080456 1.800965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237195 0.9151674 0.8136795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3651244541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000476 0.000153 0.000326 Rot= 1.000000 -0.000055 -0.000010 0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990385284132E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.66D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001849464 -0.000550907 -0.001655461 2 8 -0.001913684 -0.000359319 -0.001405742 3 8 -0.000537128 -0.000265183 0.000047472 4 6 0.000871284 0.000195135 0.000626262 5 6 0.000512925 0.000138750 0.000339320 6 6 0.000447965 0.000123129 0.000308297 7 6 0.000552420 0.000140510 0.000396425 8 6 0.000553116 0.000149297 0.000387096 9 6 0.000743151 0.000170860 0.000546056 10 1 0.000096600 0.000015487 0.000082041 11 1 0.000044059 0.000011491 0.000031736 12 1 0.000041891 0.000011517 0.000028291 13 1 0.000075047 0.000014452 0.000056717 14 6 0.000128496 0.000087270 0.000090899 15 1 0.000012889 0.000006917 0.000008698 16 1 -0.000020287 0.000012103 -0.000013109 17 6 0.000220517 0.000086590 0.000118254 18 1 0.000007696 0.000005898 0.000002450 19 1 0.000012506 0.000006003 0.000004297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913684 RMS 0.000537466 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003707413 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.32247 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.749383 -0.194275 -0.616785 2 8 0 -1.205987 0.745264 -1.515704 3 8 0 -1.952943 -1.588174 -0.582775 4 6 0 1.380938 1.519325 -0.234958 5 6 0 1.636111 0.067290 -0.244367 6 6 0 0.969692 -0.745384 0.807936 7 6 0 0.065412 -0.036366 1.731098 8 6 0 -0.113309 1.298689 1.677048 9 6 0 0.565829 2.100501 0.666839 10 1 0 1.878728 2.102730 -1.010681 11 1 0 -0.432539 -0.649104 2.483629 12 1 0 -0.764263 1.822230 2.375913 13 1 0 0.377041 3.172400 0.666256 14 6 0 2.431866 -0.471780 -1.182908 15 1 0 2.914228 0.108628 -1.955907 16 1 0 2.651620 -1.527408 -1.249651 17 6 0 1.168289 -2.067412 0.941861 18 1 0 1.821843 -2.643279 0.302296 19 1 0 0.682183 -2.668696 1.696541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409279 0.000000 3 O 1.409095 2.621685 0.000000 4 C 3.589029 2.988589 4.570809 0.000000 5 C 3.415944 3.186450 3.966912 1.474316 0.000000 6 C 3.118801 3.514956 3.344573 2.526987 1.487245 7 C 2.971695 3.573392 3.440331 2.831283 2.525926 8 C 3.188627 3.419632 4.101832 2.436641 2.875526 9 C 3.503411 3.120816 4.638110 1.347371 2.471790 10 H 4.312142 3.407819 5.337375 1.090826 2.188404 11 H 3.399046 4.305479 3.549129 3.921926 3.497784 12 H 3.740721 4.061977 4.668796 3.392681 3.963266 13 H 4.183583 3.627383 5.445362 2.133694 3.472203 14 C 4.228516 3.850445 4.564323 2.442859 1.343385 15 H 4.861509 4.192286 5.334228 2.702353 2.136507 16 H 4.641830 4.485193 4.653001 3.453523 2.141242 17 C 3.801424 4.425829 3.506604 3.780847 2.486554 18 H 4.426735 4.894396 4.018160 4.220227 2.771376 19 H 4.169742 5.053596 3.647835 4.664598 3.487510 6 7 8 9 10 6 C 0.000000 7 C 1.473994 0.000000 8 C 2.471130 1.348049 0.000000 9 C 2.877860 2.439112 1.457618 0.000000 10 H 3.499353 3.921887 3.440723 2.130207 0.000000 11 H 2.187114 1.090736 2.132224 3.443514 5.012459 12 H 3.472434 2.135071 1.089151 2.183463 4.305008 13 H 3.964888 3.395170 2.184705 1.088397 2.492263 14 C 2.485211 3.779037 4.218036 3.676995 2.638887 15 H 3.485598 4.661629 4.876534 4.044915 2.437654 16 H 2.770218 4.218595 4.919067 4.602737 3.719190 17 C 1.343552 2.442208 3.676088 4.220200 4.659101 18 H 2.140990 3.452900 4.601507 4.920764 4.924606 19 H 2.138085 2.703842 4.046397 4.880478 5.614916 11 12 13 14 15 11 H 0.000000 12 H 2.495824 0.000000 13 H 4.308382 2.459361 0.000000 14 C 4.656152 5.304991 4.574031 0.000000 15 H 5.611104 5.935688 4.764426 1.080313 0.000000 16 H 4.921466 6.002753 5.561709 1.080323 1.801216 17 C 2.636530 4.573902 5.306379 2.942331 4.022502 18 H 3.717147 5.561350 6.003503 2.700624 3.723679 19 H 2.437388 4.766778 5.939108 4.022320 5.102543 16 17 18 19 16 H 0.000000 17 C 2.700852 0.000000 18 H 2.083803 1.080648 0.000000 19 H 3.723073 1.080455 1.800942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218935 0.9063653 0.8074462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8851970604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000498 0.000156 0.000342 Rot= 1.000000 -0.000052 -0.000010 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101869555706E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001748536 -0.000497065 -0.001536096 2 8 -0.001741321 -0.000342416 -0.001280517 3 8 -0.000498935 -0.000233928 0.000022813 4 6 0.000768579 0.000169732 0.000551094 5 6 0.000457519 0.000124016 0.000302428 6 6 0.000406144 0.000111164 0.000277806 7 6 0.000500541 0.000126026 0.000357355 8 6 0.000535208 0.000139841 0.000376996 9 6 0.000696423 0.000158050 0.000514017 10 1 0.000083308 0.000013467 0.000069540 11 1 0.000038643 0.000010150 0.000027526 12 1 0.000042440 0.000011190 0.000029446 13 1 0.000071241 0.000012960 0.000053852 14 6 0.000139662 0.000084752 0.000096786 15 1 0.000013801 0.000006907 0.000009342 16 1 -0.000014248 0.000011293 -0.000009281 17 6 0.000225053 0.000082164 0.000126074 18 1 0.000010069 0.000005787 0.000004400 19 1 0.000014410 0.000005911 0.000006418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748536 RMS 0.000495657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519626 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.62760 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.759507 -0.197054 -0.625473 2 8 0 -1.225510 0.741597 -1.530411 3 8 0 -1.958711 -1.591101 -0.582602 4 6 0 1.392269 1.521915 -0.226667 5 6 0 1.642788 0.069182 -0.239672 6 6 0 0.975775 -0.743618 0.812120 7 6 0 0.073011 -0.034382 1.736515 8 6 0 -0.105043 1.300674 1.682968 9 6 0 0.576501 2.102850 0.674576 10 1 0 1.893790 2.105995 -0.999456 11 1 0 -0.425704 -0.647262 2.488394 12 1 0 -0.756240 1.824259 2.381531 13 1 0 0.390059 3.175187 0.676017 14 6 0 2.434246 -0.470499 -1.181495 15 1 0 2.916909 0.109997 -1.954231 16 1 0 2.649901 -1.526764 -1.251385 17 6 0 1.171862 -2.066225 0.943902 18 1 0 1.824003 -2.642394 0.303180 19 1 0 0.685014 -2.667701 1.697948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408947 0.000000 3 O 1.408861 2.622481 0.000000 4 C 3.612145 3.026783 4.587661 0.000000 5 C 3.434434 3.216408 3.980570 1.474233 0.000000 6 C 3.138020 3.541040 3.357780 2.526892 1.487217 7 C 2.993923 3.600154 3.453922 2.831357 2.525913 8 C 3.210816 3.448741 4.114761 2.436718 2.875418 9 C 3.526559 3.156298 4.653286 1.347294 2.471562 10 H 4.334799 3.445799 5.355750 1.090815 2.188351 11 H 3.417292 4.326593 3.559769 3.921978 3.497755 12 H 3.759564 4.086032 4.679392 3.392669 3.963122 13 H 4.205535 3.660704 5.460619 2.133675 3.472043 14 C 4.239281 3.871012 4.573019 2.442771 1.343389 15 H 4.871216 4.211671 5.342918 2.702317 2.136530 16 H 4.647878 4.499125 4.657329 3.453423 2.141234 17 C 3.814402 4.444488 3.515174 3.780682 2.486479 18 H 4.436623 4.910497 4.024767 4.220024 2.771313 19 H 4.180677 5.069094 3.653664 4.664465 3.487439 6 7 8 9 10 6 C 0.000000 7 C 1.473942 0.000000 8 C 2.470966 1.347941 0.000000 9 C 2.877623 2.439052 1.457684 0.000000 10 H 3.499265 3.921988 3.440825 2.130175 0.000000 11 H 2.187081 1.090716 2.132133 3.443467 5.012542 12 H 3.472307 2.135006 1.089123 2.183463 4.305010 13 H 3.964671 3.395072 2.184691 1.088426 2.492306 14 C 2.485202 3.778943 4.217842 3.676730 2.638855 15 H 3.485592 4.661566 4.876384 4.044700 2.437699 16 H 2.770210 4.218425 4.918795 4.602435 3.719155 17 C 1.343542 2.442149 3.675964 4.219973 4.658888 18 H 2.140996 3.452847 4.601394 4.920522 4.924321 19 H 2.138067 2.703776 4.046285 4.880289 5.614740 11 12 13 14 15 11 H 0.000000 12 H 2.495814 0.000000 13 H 4.308283 2.459226 0.000000 14 C 4.656033 5.304741 4.573848 0.000000 15 H 5.611008 5.935449 4.764301 1.080305 0.000000 16 H 4.921261 6.002435 5.561484 1.080318 1.801186 17 C 2.636499 4.573862 5.306164 2.942323 4.022474 18 H 3.717108 5.561312 6.003287 2.700700 3.723708 19 H 2.437350 4.766781 5.938913 4.022275 5.102486 16 17 18 19 16 H 0.000000 17 C 2.700907 0.000000 18 H 2.084084 1.080641 0.000000 19 H 3.723047 1.080454 1.800920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201243 0.8975667 0.8011802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4073488213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 -0.000010 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104468971685E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001653235 -0.000448706 -0.001427619 2 8 -0.001579454 -0.000324268 -0.001165348 3 8 -0.000464357 -0.000205470 0.000000606 4 6 0.000677210 0.000148054 0.000485118 5 6 0.000409420 0.000111039 0.000270920 6 6 0.000371181 0.000100613 0.000253129 7 6 0.000459866 0.000114063 0.000327902 8 6 0.000514456 0.000130009 0.000365346 9 6 0.000646980 0.000144952 0.000479469 10 1 0.000071725 0.000011786 0.000058825 11 1 0.000034953 0.000009137 0.000024740 12 1 0.000042351 0.000010693 0.000030038 13 1 0.000066653 0.000011482 0.000050374 14 6 0.000145555 0.000081042 0.000099905 15 1 0.000014058 0.000006714 0.000009549 16 1 -0.000009396 0.000010393 -0.000006159 17 6 0.000224978 0.000077197 0.000129721 18 1 0.000011347 0.000005570 0.000005538 19 1 0.000015711 0.000005701 0.000007944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653235 RMS 0.000457278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361902 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.93273 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.769924 -0.199770 -0.634273 2 8 0 -1.244761 0.737821 -1.544984 3 8 0 -1.964565 -1.593943 -0.582682 4 6 0 1.403130 1.524382 -0.218726 5 6 0 1.649317 0.071019 -0.235095 6 6 0 0.981855 -0.741888 0.816294 7 6 0 0.080665 -0.032426 1.741975 8 6 0 -0.096412 1.302693 1.689193 9 6 0 0.587250 2.105180 0.682403 10 1 0 1.907820 2.109024 -0.989010 11 1 0 -0.418871 -0.645460 2.493153 12 1 0 -0.747563 1.826356 2.387698 13 1 0 0.403214 3.177954 0.685912 14 6 0 2.436878 -0.469171 -1.179894 15 1 0 2.919815 0.111419 -1.952377 16 1 0 2.648822 -1.525989 -1.252642 17 6 0 1.175714 -2.065003 0.946154 18 1 0 1.826502 -2.641449 0.304319 19 1 0 0.688320 -2.666633 1.699721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408640 0.000000 3 O 1.408640 2.623217 0.000000 4 C 3.635059 3.064142 4.604106 0.000000 5 C 3.453096 3.245939 3.994127 1.474158 0.000000 6 C 3.157582 3.566930 3.371131 2.526800 1.487192 7 C 3.016494 3.626863 3.467756 2.831416 2.525901 8 C 3.233656 3.478172 4.128185 2.436786 2.875321 9 C 3.550028 3.191737 4.668588 1.347227 2.471357 10 H 4.356852 3.482538 5.373307 1.090804 2.188304 11 H 3.435808 4.347656 3.570651 3.922014 3.497725 12 H 3.779248 4.110730 4.690703 3.392656 3.962989 13 H 4.227817 3.694180 5.476013 2.133659 3.471898 14 C 4.250584 3.891605 4.581973 2.442690 1.343392 15 H 4.881382 4.231081 5.351775 2.702286 2.136553 16 H 4.654734 4.513345 4.662274 3.453331 2.141225 17 C 3.828005 4.463215 3.524285 3.780522 2.486410 18 H 4.447137 4.926666 4.031901 4.219831 2.771253 19 H 4.192362 5.084802 3.660304 4.664333 3.487372 6 7 8 9 10 6 C 0.000000 7 C 1.473895 0.000000 8 C 2.470814 1.347844 0.000000 9 C 2.877401 2.438992 1.457739 0.000000 10 H 3.499175 3.922063 3.440912 2.130150 0.000000 11 H 2.187050 1.090694 2.132049 3.443416 5.012597 12 H 3.472186 2.134945 1.089097 2.183460 4.305010 13 H 3.964466 3.394975 2.184675 1.088451 2.492350 14 C 2.485203 3.778863 4.217667 3.676487 2.638830 15 H 3.485594 4.661514 4.876247 4.044505 2.437753 16 H 2.770214 4.218281 4.918550 4.602159 3.719126 17 C 1.343532 2.442096 3.675837 4.219749 4.658684 18 H 2.140999 3.452796 4.601274 4.920283 4.924053 19 H 2.138048 2.703715 4.046166 4.880097 5.614565 11 12 13 14 15 11 H 0.000000 12 H 2.495803 0.000000 13 H 4.308183 2.459102 0.000000 14 C 4.655927 5.304509 4.573679 0.000000 15 H 5.610921 5.935228 4.764188 1.080297 0.000000 16 H 4.921082 6.002143 5.561279 1.080313 1.801158 17 C 2.636477 4.573808 5.305948 2.942328 4.022460 18 H 3.717078 5.561255 6.003067 2.700785 3.723747 19 H 2.437324 4.766762 5.938712 4.022248 5.102447 16 17 18 19 16 H 0.000000 17 C 2.700979 0.000000 18 H 2.084368 1.080633 0.000000 19 H 3.723047 1.080451 1.800899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184011 0.8887811 0.7948907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9316830857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000531 0.000158 0.000370 Rot= 1.000000 -0.000047 -0.000012 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106856788328E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001562891 -0.000405220 -0.001328887 2 8 -0.001428908 -0.000305438 -0.001060564 3 8 -0.000432957 -0.000179596 -0.000019179 4 6 0.000595811 0.000129462 0.000427156 5 6 0.000367572 0.000099535 0.000244019 6 6 0.000341901 0.000091230 0.000233265 7 6 0.000428318 0.000103985 0.000306157 8 6 0.000492054 0.000120169 0.000352819 9 6 0.000596422 0.000131897 0.000443750 10 1 0.000061589 0.000010380 0.000049644 11 1 0.000032596 0.000008342 0.000023104 12 1 0.000041811 0.000010084 0.000030209 13 1 0.000061562 0.000010104 0.000046513 14 6 0.000147287 0.000076626 0.000100952 15 1 0.000013810 0.000006413 0.000009434 16 1 -0.000005522 0.000009458 -0.000003620 17 6 0.000221271 0.000071875 0.000130180 18 1 0.000011756 0.000005282 0.000006053 19 1 0.000016519 0.000005410 0.000008996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562891 RMS 0.000422127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230854 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.23786 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.780628 -0.202418 -0.643197 2 8 0 -1.263690 0.733952 -1.559415 3 8 0 -1.970510 -1.596693 -0.583028 4 6 0 1.413518 1.526732 -0.211128 5 6 0 1.655714 0.072804 -0.230612 6 6 0 0.987975 -0.740188 0.820501 7 6 0 0.088468 -0.030489 1.747568 8 6 0 -0.087441 1.304732 1.695716 9 6 0 0.597986 2.107476 0.690265 10 1 0 1.920836 2.111833 -0.979319 11 1 0 -0.411840 -0.643670 2.498079 12 1 0 -0.738278 1.828505 2.394393 13 1 0 0.416337 3.180671 0.695821 14 6 0 2.439723 -0.467808 -1.178125 15 1 0 2.922872 0.112873 -1.950396 16 1 0 2.648333 -1.525104 -1.253451 17 6 0 1.179805 -2.063762 0.948587 18 1 0 1.829226 -2.640473 0.305621 19 1 0 0.692060 -2.665512 1.701825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408357 0.000000 3 O 1.408432 2.623897 0.000000 4 C 3.657761 3.100616 4.620145 0.000000 5 C 3.471948 3.275020 4.007608 1.474091 0.000000 6 C 3.177543 3.592643 3.384691 2.526712 1.487168 7 C 3.039546 3.653606 3.481964 2.831463 2.525891 8 C 3.257131 3.507881 4.142088 2.436846 2.875235 9 C 3.573729 3.226990 4.683943 1.347169 2.471172 10 H 4.378308 3.517993 5.390064 1.090795 2.188262 11 H 3.454838 4.368839 3.582029 3.922038 3.497695 12 H 3.799750 4.136025 4.702703 3.392644 3.962869 13 H 4.250284 3.727601 5.491421 2.133645 3.471767 14 C 4.262387 3.912145 4.591153 2.442614 1.343396 15 H 4.891941 4.250400 5.360737 2.702257 2.136575 16 H 4.662360 4.527788 4.667794 3.453245 2.141215 17 C 3.842206 4.481958 3.533905 3.780371 2.486345 18 H 4.458186 4.942796 4.039452 4.219649 2.771196 19 H 4.204777 5.100686 3.667725 4.664204 3.487308 6 7 8 9 10 6 C 0.000000 7 C 1.473852 0.000000 8 C 2.470672 1.347756 0.000000 9 C 2.877194 2.438932 1.457786 0.000000 10 H 3.499087 3.922121 3.440989 2.130132 0.000000 11 H 2.187022 1.090673 2.131969 3.443363 5.012632 12 H 3.472070 2.134888 1.089071 2.183455 4.305008 13 H 3.964272 3.394881 2.184657 1.088474 2.492394 14 C 2.485210 3.778800 4.217513 3.676269 2.638809 15 H 3.485600 4.661473 4.876130 4.044332 2.437807 16 H 2.770227 4.218162 4.918334 4.601911 3.719100 17 C 1.343522 2.442045 3.675713 4.219534 4.658491 18 H 2.141001 3.452748 4.601154 4.920053 4.923807 19 H 2.138029 2.703657 4.046047 4.879909 5.614397 11 12 13 14 15 11 H 0.000000 12 H 2.495789 0.000000 13 H 4.308085 2.458990 0.000000 14 C 4.655837 5.304302 4.573528 0.000000 15 H 5.610846 5.935031 4.764090 1.080289 0.000000 16 H 4.920931 6.001881 5.561095 1.080309 1.801131 17 C 2.636460 4.573744 5.305737 2.942341 4.022452 18 H 3.717052 5.561188 6.002851 2.700867 3.723787 19 H 2.437306 4.766729 5.938511 4.022231 5.102417 16 17 18 19 16 H 0.000000 17 C 2.701055 0.000000 18 H 2.084631 1.080625 0.000000 19 H 3.723062 1.080447 1.800878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167132 0.8800177 0.7885872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4582846383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 -0.000013 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109051798648E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001476874 -0.000366054 -0.001238994 2 8 -0.001290246 -0.000286408 -0.000966153 3 8 -0.000404378 -0.000156109 -0.000036547 4 6 0.000523087 0.000113429 0.000376108 5 6 0.000330945 0.000089253 0.000220987 6 6 0.000317208 0.000082818 0.000217272 7 6 0.000403971 0.000095288 0.000290401 8 6 0.000469045 0.000110621 0.000340013 9 6 0.000546128 0.000119169 0.000408044 10 1 0.000052675 0.000009193 0.000041758 11 1 0.000031238 0.000007683 0.000022351 12 1 0.000040980 0.000009412 0.000030081 13 1 0.000056223 0.000008880 0.000042479 14 6 0.000145914 0.000071859 0.000100533 15 1 0.000013192 0.000006049 0.000009090 16 1 -0.000002423 0.000008522 -0.000001540 17 6 0.000214859 0.000066379 0.000128326 18 1 0.000011506 0.000004949 0.000006109 19 1 0.000016951 0.000005067 0.000009682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476874 RMS 0.000390018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124467 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.54299 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.791610 -0.204993 -0.652256 2 8 0 -1.282256 0.730003 -1.573706 3 8 0 -1.976553 -1.599344 -0.583650 4 6 0 1.423421 1.528966 -0.203872 5 6 0 1.661990 0.074541 -0.226200 6 6 0 0.994169 -0.738517 0.824779 7 6 0 0.096509 -0.028560 1.753377 8 6 0 -0.078154 1.306782 1.702536 9 6 0 0.608630 2.109720 0.698109 10 1 0 1.932843 2.114435 -0.970375 11 1 0 -0.404430 -0.641870 2.503330 12 1 0 -0.728417 1.830691 2.401605 13 1 0 0.429276 3.183310 0.705638 14 6 0 2.442746 -0.466422 -1.176201 15 1 0 2.926006 0.114342 -1.948328 16 1 0 2.648394 -1.524127 -1.253829 17 6 0 1.184097 -2.062516 0.951175 18 1 0 1.832071 -2.639494 0.307001 19 1 0 0.696196 -2.664357 1.704232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408094 0.000000 3 O 1.408235 2.624522 0.000000 4 C 3.680229 3.136156 4.635771 0.000000 5 C 3.490991 3.303632 4.021027 1.474030 0.000000 6 C 3.197944 3.618202 3.398512 2.526629 1.487147 7 C 3.063200 3.680474 3.496662 2.831502 2.525884 8 C 3.281225 3.537838 4.156456 2.436900 2.875160 9 C 3.597573 3.261934 4.699280 1.347119 2.471006 10 H 4.399148 3.552115 5.406024 1.090785 2.188224 11 H 3.474601 4.390312 3.594130 3.922054 3.497667 12 H 3.821054 4.161893 4.715371 3.392633 3.962761 13 H 4.272798 3.760780 5.506728 2.133632 3.471649 14 C 4.274651 3.932567 4.600525 2.442544 1.343399 15 H 4.902824 4.269525 5.369744 2.702231 2.136596 16 H 4.670722 4.542404 4.673856 3.453165 2.141204 17 C 3.856970 4.500676 3.543998 3.780232 2.486284 18 H 4.469680 4.958790 4.047318 4.219484 2.771140 19 H 4.217900 5.116720 3.675900 4.664083 3.487247 6 7 8 9 10 6 C 0.000000 7 C 1.473813 0.000000 8 C 2.470542 1.347676 0.000000 9 C 2.877002 2.438873 1.457825 0.000000 10 H 3.499003 3.922165 3.441056 2.130118 0.000000 11 H 2.186996 1.090650 2.131894 3.443307 5.012653 12 H 3.471960 2.134834 1.089046 2.183450 4.305005 13 H 3.964091 3.394790 2.184639 1.088494 2.492434 14 C 2.485223 3.778754 4.217383 3.676075 2.638786 15 H 3.485611 4.661447 4.876033 4.044181 2.437855 16 H 2.770245 4.218071 4.918150 4.601690 3.719072 17 C 1.343512 2.441998 3.675594 4.219332 4.658315 18 H 2.141002 3.452702 4.601040 4.919838 4.923585 19 H 2.138010 2.703602 4.045932 4.879730 5.614238 11 12 13 14 15 11 H 0.000000 12 H 2.495770 0.000000 13 H 4.307988 2.458889 0.000000 14 C 4.655764 5.304121 4.573393 0.000000 15 H 5.610786 5.934862 4.764007 1.080281 0.000000 16 H 4.920808 6.001654 5.560931 1.080304 1.801105 17 C 2.636445 4.573677 5.305538 2.942353 4.022446 18 H 3.717028 5.561116 6.002648 2.700936 3.723817 19 H 2.437291 4.766687 5.938319 4.022219 5.102393 16 17 18 19 16 H 0.000000 17 C 2.701124 0.000000 18 H 2.084854 1.080617 0.000000 19 H 3.723080 1.080442 1.800856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150498 0.8712862 0.7822797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9872625228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000553 0.000155 0.000391 Rot= 1.000000 -0.000041 -0.000016 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111071735395E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001394594 -0.000330704 -0.001157096 2 8 -0.001163740 -0.000267606 -0.000881833 3 8 -0.000378311 -0.000134811 -0.000051556 4 6 0.000457908 0.000099512 0.000331013 5 6 0.000298630 0.000080008 0.000201164 6 6 0.000296087 0.000075215 0.000204289 7 6 0.000385110 0.000087586 0.000279093 8 6 0.000446288 0.000101586 0.000327459 9 6 0.000497193 0.000106986 0.000373300 10 1 0.000044779 0.000008176 0.000034963 11 1 0.000030604 0.000007106 0.000022230 12 1 0.000039995 0.000008716 0.000029759 13 1 0.000050831 0.000007825 0.000038432 14 6 0.000142364 0.000066975 0.000099151 15 1 0.000012328 0.000005658 0.000008611 16 1 0.000000060 0.000007608 0.000000167 17 6 0.000206587 0.000060865 0.000124895 18 1 0.000010782 0.000004604 0.000005866 19 1 0.000017098 0.000004696 0.000010092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394594 RMS 0.000360759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003047541 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.84813 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.802849 -0.207489 -0.661454 2 8 0 -1.300428 0.725988 -1.587866 3 8 0 -1.982694 -1.601886 -0.584552 4 6 0 1.432818 1.531086 -0.196958 5 6 0 1.668149 0.076231 -0.221845 6 6 0 1.000462 -0.736870 0.829159 7 6 0 0.104861 -0.026635 1.759473 8 6 0 -0.068565 1.308832 1.709655 9 6 0 0.619107 2.111901 0.705892 10 1 0 1.943826 2.116840 -0.962177 11 1 0 -0.396483 -0.640041 2.509043 12 1 0 -0.718001 1.832900 2.409336 13 1 0 0.441898 3.185850 0.715274 14 6 0 2.445917 -0.465025 -1.174133 15 1 0 2.929156 0.115810 -1.946207 16 1 0 2.648975 -1.523075 -1.253789 17 6 0 1.188555 -2.061280 0.953894 18 1 0 1.834941 -2.638536 0.308388 19 1 0 0.700695 -2.663185 1.706918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407852 0.000000 3 O 1.408049 2.625095 0.000000 4 C 3.702424 3.170716 4.650965 0.000000 5 C 3.510211 3.331763 4.034388 1.473976 0.000000 6 C 3.218809 3.643633 3.412632 2.526554 1.487128 7 C 3.087549 3.707554 3.511945 2.831535 2.525881 8 C 3.305924 3.568030 4.171278 2.436950 2.875096 9 C 3.621475 3.296467 4.714534 1.347075 2.470858 10 H 4.419334 3.584848 5.421170 1.090777 2.188189 11 H 3.495286 4.412235 3.607152 3.922063 3.497642 12 H 3.843154 4.188329 4.728696 3.392623 3.962665 13 H 4.295232 3.793557 5.521830 2.133620 3.471544 14 C 4.287328 3.952820 4.610060 2.442477 1.343403 15 H 4.913959 4.288369 5.378741 2.702204 2.136616 16 H 4.679783 4.557156 4.680432 3.453089 2.141192 17 C 3.872259 4.519341 3.554530 3.780109 2.486227 18 H 4.481529 4.974569 4.055407 4.219340 2.771087 19 H 4.231709 5.132893 3.684803 4.663974 3.487190 6 7 8 9 10 6 C 0.000000 7 C 1.473777 0.000000 8 C 2.470423 1.347602 0.000000 9 C 2.876826 2.438815 1.457859 0.000000 10 H 3.498925 3.922200 3.441115 2.130107 0.000000 11 H 2.186971 1.090628 2.131821 3.443249 5.012664 12 H 3.471858 2.134782 1.089022 2.183443 4.305002 13 H 3.963925 3.394702 2.184619 1.088511 2.492470 14 C 2.485240 3.778726 4.217276 3.675904 2.638758 15 H 3.485625 4.661438 4.875958 4.044050 2.437891 16 H 2.770268 4.218008 4.918000 4.601496 3.719039 17 C 1.343503 2.441953 3.675484 4.219149 4.658159 18 H 2.141002 3.452658 4.600935 4.919646 4.923392 19 H 2.137991 2.703549 4.045824 4.879565 5.614096 11 12 13 14 15 11 H 0.000000 12 H 2.495747 0.000000 13 H 4.307892 2.458798 0.000000 14 C 4.655712 5.303969 4.573274 0.000000 15 H 5.610744 5.934721 4.763935 1.080272 0.000000 16 H 4.920718 6.001465 5.560788 1.080300 1.801080 17 C 2.636428 4.573610 5.305357 2.942361 4.022437 18 H 3.717004 5.561046 6.002466 2.700984 3.723833 19 H 2.437276 4.766641 5.938143 4.022208 5.102369 16 17 18 19 16 H 0.000000 17 C 2.701177 0.000000 18 H 2.085019 1.080609 0.000000 19 H 3.723094 1.080435 1.800835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134010 0.8625973 0.7759790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5187813321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000559 0.000153 0.000400 Rot= 1.000000 -0.000038 -0.000019 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112933282481E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001315504 -0.000298714 -0.001082427 2 8 -0.001049356 -0.000249368 -0.000807052 3 8 -0.000354510 -0.000115539 -0.000064283 4 6 0.000399280 0.000087359 0.000291040 5 6 0.000269848 0.000071662 0.000183968 6 6 0.000277697 0.000068301 0.000193605 7 6 0.000370302 0.000080630 0.000270969 8 6 0.000424366 0.000093177 0.000315465 9 6 0.000450452 0.000095482 0.000340239 10 1 0.000037732 0.000007285 0.000029094 11 1 0.000030466 0.000006593 0.000022507 12 1 0.000038972 0.000008025 0.000029319 13 1 0.000045558 0.000006937 0.000034516 14 6 0.000137401 0.000062136 0.000097183 15 1 0.000011322 0.000005254 0.000008066 16 1 0.000002071 0.000006732 0.000001587 17 6 0.000197130 0.000055454 0.000120465 18 1 0.000009726 0.000004279 0.000005446 19 1 0.000017049 0.000004314 0.000010293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315504 RMS 0.000334145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003005689 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.15325 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.814316 -0.209901 -0.670794 2 8 0 -1.318187 0.721922 -1.601910 3 8 0 -1.988935 -1.604311 -0.585737 4 6 0 1.441683 1.533091 -0.190395 5 6 0 1.674186 0.077871 -0.217535 6 6 0 1.006873 -0.735251 0.833666 7 6 0 0.113585 -0.024710 1.765916 8 6 0 -0.058684 1.310874 1.717080 9 6 0 0.629354 2.114006 0.713577 10 1 0 1.953754 2.119051 -0.954733 11 1 0 -0.387868 -0.638172 2.515335 12 1 0 -0.707039 1.835121 2.417593 13 1 0 0.454090 3.188274 0.724653 14 6 0 2.449208 -0.463623 -1.171929 15 1 0 2.932270 0.117266 -1.944060 16 1 0 2.650054 -1.521958 -1.253336 17 6 0 1.193145 -2.060066 0.956725 18 1 0 1.837752 -2.637620 0.309721 19 1 0 0.705530 -2.662010 1.709865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407628 0.000000 3 O 1.407873 2.625618 0.000000 4 C 3.724290 3.204255 4.665697 0.000000 5 C 3.529576 3.359404 4.047686 1.473927 0.000000 6 C 3.240139 3.668962 3.427073 2.526487 1.487111 7 C 3.112660 3.734927 3.527889 2.831563 2.525882 8 C 3.331207 3.598458 4.186542 2.436995 2.875043 9 C 3.645347 3.330510 4.729645 1.347036 2.470727 10 H 4.438805 3.616131 5.435474 1.090769 2.188158 11 H 3.517042 4.434755 3.621255 3.922068 3.497623 12 H 3.866045 4.215342 4.742672 3.392614 3.962583 13 H 4.317468 3.825800 5.536638 2.133608 3.471449 14 C 4.300366 3.972866 4.619729 2.442413 1.343407 15 H 4.925274 4.306862 5.387683 2.702175 2.136636 16 H 4.689505 4.572028 4.687504 3.453018 2.141181 17 C 3.888028 4.537936 3.565465 3.780005 2.486174 18 H 4.493644 4.990071 4.063632 4.219220 2.771036 19 H 4.246175 5.149202 3.694409 4.663881 3.487136 6 7 8 9 10 6 C 0.000000 7 C 1.473745 0.000000 8 C 2.470316 1.347534 0.000000 9 C 2.876666 2.438759 1.457888 0.000000 10 H 3.498856 3.922227 3.441169 2.130098 0.000000 11 H 2.186947 1.090605 2.131749 3.443190 5.012668 12 H 3.471762 2.134731 1.088998 2.183436 4.304999 13 H 3.963773 3.394619 2.184600 1.088527 2.492502 14 C 2.485261 3.778719 4.217195 3.675755 2.638722 15 H 3.485642 4.661445 4.875905 4.043937 2.437910 16 H 2.770294 4.217975 4.917883 4.601328 3.718998 17 C 1.343494 2.441908 3.675385 4.218989 4.658027 18 H 2.141001 3.452616 4.600841 4.919479 4.923232 19 H 2.137974 2.703496 4.045725 4.879419 5.613973 11 12 13 14 15 11 H 0.000000 12 H 2.495717 0.000000 13 H 4.307798 2.458716 0.000000 14 C 4.655683 5.303846 4.573169 0.000000 15 H 5.610722 5.934611 4.763874 1.080263 0.000000 16 H 4.920663 6.001314 5.560664 1.080296 1.801056 17 C 2.636409 4.573546 5.305199 2.942361 4.022423 18 H 3.716976 5.560980 6.002310 2.701004 3.723828 19 H 2.437257 4.766594 5.937987 4.022195 5.102344 16 17 18 19 16 H 0.000000 17 C 2.701206 0.000000 18 H 2.085109 1.080602 0.000000 19 H 3.723097 1.080428 1.800812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117579 0.8539631 0.7696966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0530757443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 -0.000023 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114651991059E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001239090 -0.000269661 -0.001014208 2 8 -0.000946793 -0.000231976 -0.000741085 3 8 -0.000332769 -0.000098131 -0.000074856 4 6 0.000346397 0.000076699 0.000255527 5 6 0.000243971 0.000064110 0.000168929 6 6 0.000261366 0.000061982 0.000184634 7 6 0.000358354 0.000074244 0.000264962 8 6 0.000403664 0.000085458 0.000304197 9 6 0.000406459 0.000084729 0.000309342 10 1 0.000031396 0.000006477 0.000024023 11 1 0.000030659 0.000006141 0.000022986 12 1 0.000037980 0.000007355 0.000028797 13 1 0.000040513 0.000006184 0.000030816 14 6 0.000131607 0.000057441 0.000094894 15 1 0.000010242 0.000004847 0.000007504 16 1 0.000003721 0.000005910 0.000002781 17 6 0.000187006 0.000050251 0.000115460 18 1 0.000008446 0.000004000 0.000004953 19 1 0.000016869 0.000003939 0.000010344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239090 RMS 0.000309950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003009822 at pt 95 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.45838 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.825972 -0.212221 -0.680271 2 8 0 -1.335524 0.717818 -1.615857 3 8 0 -1.995273 -1.606608 -0.587201 4 6 0 1.449984 1.534979 -0.184191 5 6 0 1.680093 0.079460 -0.213263 6 6 0 1.013408 -0.733660 0.838315 7 6 0 0.122724 -0.022786 1.772753 8 6 0 -0.048519 1.312900 1.724818 9 6 0 0.639317 2.116026 0.721137 10 1 0 1.962590 2.121072 -0.948058 11 1 0 -0.378484 -0.636256 2.522295 12 1 0 -0.695532 1.837346 2.426387 13 1 0 0.465757 3.190568 0.733719 14 6 0 2.452597 -0.462226 -1.169593 15 1 0 2.935303 0.118700 -1.941906 16 1 0 2.651618 -1.520788 -1.252470 17 6 0 1.197839 -2.058885 0.959653 18 1 0 1.840434 -2.636762 0.310950 19 1 0 0.710675 -2.660846 1.713058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407421 0.000000 3 O 1.407707 2.626092 0.000000 4 C 3.745757 3.236739 4.679935 0.000000 5 C 3.549038 3.386550 4.060909 1.473883 0.000000 6 C 3.261914 3.694217 3.441845 2.526429 1.487095 7 C 3.138572 3.762667 3.544544 2.831587 2.525889 8 C 3.357051 3.629134 4.202239 2.437036 2.875001 9 C 3.669106 3.364005 4.744557 1.347002 2.470611 10 H 4.457485 3.645906 5.448899 1.090762 2.188129 11 H 3.539980 4.457998 3.636559 3.922069 3.497609 12 H 3.889723 4.242955 4.757296 3.392607 3.962513 13 H 4.339397 3.857410 5.551072 2.133597 3.471365 14 C 4.313710 3.992683 4.629507 2.442351 1.343411 15 H 4.936697 4.324953 5.396527 2.702143 2.136656 16 H 4.699849 4.587016 4.695056 3.452949 2.141170 17 C 3.904222 4.556453 3.576769 3.779922 2.486125 18 H 4.505936 5.005249 4.071922 4.219128 2.770988 19 H 4.261263 5.165654 3.704695 4.663806 3.487085 6 7 8 9 10 6 C 0.000000 7 C 1.473715 0.000000 8 C 2.470219 1.347471 0.000000 9 C 2.876524 2.438705 1.457912 0.000000 10 H 3.498796 3.922250 3.441216 2.130091 0.000000 11 H 2.186925 1.090582 2.131679 3.443131 5.012668 12 H 3.471674 2.134682 1.088976 2.183429 4.304996 13 H 3.963638 3.394541 2.184581 1.088541 2.492530 14 C 2.485284 3.778732 4.217140 3.675626 2.638677 15 H 3.485661 4.661471 4.875876 4.043842 2.437908 16 H 2.770323 4.217973 4.917802 4.601184 3.718948 17 C 1.343487 2.441864 3.675298 4.218853 4.657923 18 H 2.141001 3.452575 4.600761 4.919343 4.923110 19 H 2.137958 2.703444 4.045636 4.879294 5.613873 11 12 13 14 15 11 H 0.000000 12 H 2.495681 0.000000 13 H 4.307706 2.458644 0.000000 14 C 4.655679 5.303755 4.573077 0.000000 15 H 5.610725 5.934533 4.763821 1.080254 0.000000 16 H 4.920647 6.001205 5.560558 1.080292 1.801033 17 C 2.636383 4.573486 5.305067 2.942350 4.022400 18 H 3.716944 5.560921 6.002187 2.700992 3.723798 19 H 2.437231 4.766548 5.937856 4.022176 5.102314 16 17 18 19 16 H 0.000000 17 C 2.701205 0.000000 18 H 2.085114 1.080596 0.000000 19 H 3.723084 1.080419 1.800790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101130 0.8453965 0.7634446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5904481393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000567 0.000145 0.000417 Rot= 1.000000 -0.000032 -0.000026 0.000023 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) = -0.116242150642E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001164877 -0.000243167 -0.000951625 2 8 -0.000855505 -0.000215616 -0.000683089 3 8 -0.000312919 -0.000082469 -0.000083434 4 6 0.000298607 0.000067306 0.000223933 5 6 0.000220523 0.000057280 0.000155659 6 6 0.000246544 0.000056181 0.000176894 7 6 0.000348319 0.000068321 0.000260231 8 6 0.000384354 0.000078443 0.000293664 9 6 0.000365526 0.000074731 0.000280868 10 1 0.000025661 0.000005716 0.000019662 11 1 0.000031055 0.000005758 0.000023498 12 1 0.000037070 0.000006716 0.000028208 13 1 0.000035776 0.000005535 0.000027399 14 6 0.000125400 0.000052953 0.000092453 15 1 0.000009154 0.000004442 0.000006969 16 1 0.000005081 0.000005159 0.000003787 17 6 0.000176601 0.000045340 0.000110183 18 1 0.000007026 0.000003789 0.000004465 19 1 0.000016602 0.000003581 0.000010276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164877 RMS 0.000287930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003065734 at pt 95 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.76351 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.837769 -0.214446 -0.689879 2 8 0 -1.352443 0.713689 -1.629734 3 8 0 -2.001708 -1.608769 -0.588939 4 6 0 1.457690 1.536748 -0.178355 5 6 0 1.685857 0.080995 -0.209025 6 6 0 1.020068 -0.732102 0.843119 7 6 0 0.132310 -0.020863 1.780017 8 6 0 -0.038076 1.314902 1.732876 9 6 0 0.648952 2.117953 0.728550 10 1 0 1.970292 2.122904 -0.942167 11 1 0 -0.368256 -0.634290 2.529990 12 1 0 -0.683477 1.839566 2.435732 13 1 0 0.476827 3.192722 0.742429 14 6 0 2.456064 -0.460840 -1.167128 15 1 0 2.938223 0.120106 -1.939756 16 1 0 2.653657 -1.519572 -1.251190 17 6 0 1.202606 -2.057744 0.962663 18 1 0 1.842927 -2.635977 0.312040 19 1 0 0.716105 -2.659701 1.716487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407232 0.000000 3 O 1.407551 2.626520 0.000000 4 C 3.766747 3.268144 4.693643 0.000000 5 C 3.568536 3.413206 4.074037 1.473844 0.000000 6 C 3.284095 3.719424 3.456945 2.526381 1.487081 7 C 3.165292 3.790838 3.561942 2.831608 2.525901 8 C 3.383422 3.660077 4.218357 2.437075 2.874970 9 C 3.692669 3.396916 4.759226 1.346972 2.470509 10 H 4.475286 3.674126 5.461404 1.090756 2.188102 11 H 3.564168 4.482073 3.653149 3.922068 3.497602 12 H 3.914180 4.271197 4.772566 3.392602 3.962456 13 H 4.360924 3.888314 5.565069 2.133585 3.471291 14 C 4.327295 4.012262 4.639373 2.442290 1.343416 15 H 4.948153 4.342610 5.405241 2.702108 2.136675 16 H 4.710768 4.602128 4.703080 3.452883 2.141159 17 C 3.920781 4.574892 3.588409 3.779863 2.486080 18 H 4.518316 5.020073 4.080213 4.219067 2.770942 19 H 4.276932 5.182262 3.715637 4.663749 3.487038 6 7 8 9 10 6 C 0.000000 7 C 1.473687 0.000000 8 C 2.470134 1.347413 0.000000 9 C 2.876398 2.438654 1.457932 0.000000 10 H 3.498747 3.922270 3.441259 2.130085 0.000000 11 H 2.186903 1.090559 2.131610 3.443071 5.012664 12 H 3.471593 2.134635 1.088954 2.183422 4.304994 13 H 3.963520 3.394467 2.184563 1.088553 2.492552 14 C 2.485309 3.778767 4.217110 3.675517 2.638619 15 H 3.485681 4.661516 4.875871 4.043763 2.437883 16 H 2.770353 4.218002 4.917756 4.601066 3.718886 17 C 1.343481 2.441821 3.675223 4.218743 4.657847 18 H 2.141001 3.452534 4.600695 4.919239 4.923028 19 H 2.137944 2.703391 4.045557 4.879191 5.613799 11 12 13 14 15 11 H 0.000000 12 H 2.495638 0.000000 13 H 4.307616 2.458579 0.000000 14 C 4.655702 5.303696 4.572997 0.000000 15 H 5.610754 5.934488 4.763775 1.080245 0.000000 16 H 4.920672 6.001139 5.560469 1.080289 1.801012 17 C 2.636351 4.573431 5.304965 2.942324 4.022367 18 H 3.716906 5.560870 6.002099 2.700944 3.723742 19 H 2.437195 4.766503 5.937752 4.022150 5.102279 16 17 18 19 16 H 0.000000 17 C 2.701171 0.000000 18 H 2.085026 1.080590 0.000000 19 H 3.723051 1.080410 1.800767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084609 0.8369110 0.7572351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1312527633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000568 0.000141 0.000424 Rot= 1.000000 -0.000030 -0.000030 0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117716662588E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001092429 -0.000218878 -0.000893879 2 8 -0.000774765 -0.000200433 -0.000632132 3 8 -0.000294815 -0.000068435 -0.000090200 4 6 0.000255403 0.000059020 0.000195837 5 6 0.000199151 0.000051120 0.000143853 6 6 0.000232839 0.000050854 0.000170029 7 6 0.000339456 0.000062806 0.000256107 8 6 0.000366431 0.000072109 0.000283735 9 6 0.000327772 0.000065463 0.000254911 10 1 0.000020441 0.000004960 0.000015950 11 1 0.000031564 0.000005454 0.000023918 12 1 0.000036262 0.000006108 0.000027546 13 1 0.000031386 0.000004947 0.000024294 14 6 0.000119051 0.000048704 0.000089942 15 1 0.000008087 0.000004038 0.000006480 16 1 0.000006207 0.000004498 0.000004641 17 6 0.000166150 0.000040758 0.000104819 18 1 0.000005526 0.000003662 0.000004038 19 1 0.000016284 0.000003247 0.000010112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092429 RMS 0.000267831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003180880 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.06863 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.849651 -0.216569 -0.699604 2 8 0 -1.368958 0.709545 -1.643566 3 8 0 -2.008238 -1.610783 -0.590942 4 6 0 1.464771 1.538394 -0.172895 5 6 0 1.691463 0.082474 -0.204823 6 6 0 1.026847 -0.730578 0.848081 7 6 0 0.142358 -0.018943 1.787726 8 6 0 -0.027359 1.316877 1.741259 9 6 0 0.658222 2.119780 0.735803 10 1 0 1.976826 2.124548 -0.937070 11 1 0 -0.357135 -0.632272 2.538462 12 1 0 -0.670870 1.841777 2.445637 13 1 0 0.487245 3.194729 0.750757 14 6 0 2.459594 -0.459468 -1.164538 15 1 0 2.941003 0.121477 -1.937621 16 1 0 2.656162 -1.518317 -1.249497 17 6 0 1.207421 -2.056653 0.965743 18 1 0 1.845180 -2.635274 0.312961 19 1 0 0.721798 -2.658586 1.720138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407060 0.000000 3 O 1.407405 2.626903 0.000000 4 C 3.787178 3.298467 4.706790 0.000000 5 C 3.587997 3.439386 4.087052 1.473809 0.000000 6 C 3.306626 3.744614 3.472361 2.526342 1.487069 7 C 3.192799 3.819494 3.580095 2.831627 2.525918 8 C 3.410281 3.691311 4.234883 2.437111 2.874949 9 C 3.715958 3.429230 4.773611 1.346946 2.470421 10 H 4.492120 3.700762 5.472955 1.090751 2.188078 11 H 3.589636 4.507063 3.671075 3.922065 3.497603 12 H 3.939398 4.300100 4.788480 3.392598 3.962412 13 H 4.381962 3.918471 5.578579 2.133574 3.471226 14 C 4.341054 4.031608 4.649308 2.442229 1.343421 15 H 4.959569 4.359822 5.413803 2.702067 2.136694 16 H 4.722212 4.617386 4.711568 3.452819 2.141149 17 C 3.937636 4.593264 3.600352 3.779827 2.486038 18 H 4.530695 5.034530 4.088454 4.219036 2.770899 19 H 4.293128 5.199045 3.727208 4.663714 3.486995 6 7 8 9 10 6 C 0.000000 7 C 1.473661 0.000000 8 C 2.470058 1.347360 0.000000 9 C 2.876288 2.438605 1.457950 0.000000 10 H 3.498709 3.922287 3.441298 2.130080 0.000000 11 H 2.186884 1.090537 2.131541 3.443011 5.012659 12 H 3.471519 2.134588 1.088934 2.183416 4.304993 13 H 3.963418 3.394399 2.184546 1.088564 2.492568 14 C 2.485336 3.778823 4.217107 3.675426 2.638550 15 H 3.485703 4.661581 4.875890 4.043698 2.437833 16 H 2.770385 4.218063 4.917746 4.600970 3.718813 17 C 1.343476 2.441777 3.675161 4.218660 4.657802 18 H 2.141001 3.452495 4.600644 4.919167 4.922988 19 H 2.137932 2.703337 4.045489 4.879113 5.613752 11 12 13 14 15 11 H 0.000000 12 H 2.495589 0.000000 13 H 4.307530 2.458522 0.000000 14 C 4.655753 5.303669 4.572928 0.000000 15 H 5.610809 5.934476 4.763736 1.080236 0.000000 16 H 4.920739 6.001116 5.560397 1.080285 1.800992 17 C 2.636312 4.573382 5.304893 2.942284 4.022323 18 H 3.716862 5.560827 6.002049 2.700858 3.723657 19 H 2.437150 4.766460 5.937677 4.022115 5.102237 16 17 18 19 16 H 0.000000 17 C 2.701101 0.000000 18 H 2.084840 1.080585 0.000000 19 H 3.722998 1.080400 1.800744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067985 0.8285199 0.7510796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6758720619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000567 0.000136 0.000432 Rot= 1.000000 -0.000027 -0.000035 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119086952201E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.70D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001021388 -0.000196492 -0.000840132 2 8 -0.000703693 -0.000186484 -0.000587304 3 8 -0.000278321 -0.000055947 -0.000095350 4 6 0.000216388 0.000051692 0.000170897 5 6 0.000179572 0.000045582 0.000133256 6 6 0.000219939 0.000045965 0.000163756 7 6 0.000331186 0.000057638 0.000252067 8 6 0.000349789 0.000066423 0.000274225 9 6 0.000293163 0.000056869 0.000231421 10 1 0.000015674 0.000004184 0.000012845 11 1 0.000032120 0.000005242 0.000024148 12 1 0.000035559 0.000005535 0.000026792 13 1 0.000027355 0.000004391 0.000021513 14 6 0.000112738 0.000044716 0.000087414 15 1 0.000007066 0.000003635 0.000006050 16 1 0.000007130 0.000003944 0.000005356 17 6 0.000155806 0.000036538 0.000099475 18 1 0.000003988 0.000003624 0.000003706 19 1 0.000015931 0.000002945 0.000009866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021388 RMS 0.000249397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003361972 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.37375 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.861557 -0.218587 -0.709427 2 8 0 -1.385096 0.705394 -1.657385 3 8 0 -2.014865 -1.612644 -0.593198 4 6 0 1.471207 1.539916 -0.167814 5 6 0 1.696896 0.083892 -0.200656 6 6 0 1.033734 -0.729094 0.853199 7 6 0 0.152875 -0.017030 1.795888 8 6 0 -0.016376 1.318818 1.749967 9 6 0 0.667102 2.121504 0.742885 10 1 0 1.982163 2.126004 -0.932768 11 1 0 -0.345096 -0.630206 2.547729 12 1 0 -0.657711 1.843974 2.456107 13 1 0 0.496974 3.196586 0.758687 14 6 0 2.463171 -0.458117 -1.161824 15 1 0 2.943625 0.122811 -1.935502 16 1 0 2.659124 -1.517027 -1.247390 17 6 0 1.212258 -2.055617 0.968884 18 1 0 1.847155 -2.634659 0.313697 19 1 0 0.727729 -2.657505 1.724002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406904 0.000000 3 O 1.407269 2.627242 0.000000 4 C 3.806966 3.327720 4.719352 0.000000 5 C 3.607344 3.465112 4.099939 1.473777 0.000000 6 C 3.329433 3.769818 3.488077 2.526313 1.487058 7 C 3.221050 3.848681 3.599002 2.831644 2.525940 8 C 3.437575 3.722866 4.251806 2.437144 2.874939 9 C 3.738897 3.460951 4.787685 1.346923 2.470346 10 H 4.507901 3.725807 5.483523 1.090748 2.188055 11 H 3.616373 4.533036 3.690358 3.922061 3.497612 12 H 3.965351 4.329697 4.805033 3.392596 3.962380 13 H 4.402435 3.947864 5.591567 2.133562 3.471169 14 C 4.354917 4.050740 4.659300 2.442168 1.343426 15 H 4.970874 4.376595 5.422196 2.702023 2.136712 16 H 4.734121 4.632815 4.720518 3.452758 2.141139 17 C 3.954711 4.611585 3.612568 3.779814 2.486000 18 H 4.542986 5.048620 4.096605 4.219036 2.770859 19 H 4.309791 5.216023 3.739382 4.663697 3.486955 6 7 8 9 10 6 C 0.000000 7 C 1.473638 0.000000 8 C 2.469993 1.347310 0.000000 9 C 2.876194 2.438559 1.457964 0.000000 10 H 3.498683 3.922302 3.441333 2.130075 0.000000 11 H 2.186866 1.090516 2.131473 3.442952 5.012653 12 H 3.471452 2.134543 1.088914 2.183411 4.304992 13 H 3.963332 3.394336 2.184530 1.088574 2.492580 14 C 2.485365 3.778900 4.217129 3.675353 2.638468 15 H 3.485726 4.661664 4.875933 4.043648 2.437759 16 H 2.770417 4.218153 4.917771 4.600897 3.718728 17 C 1.343472 2.441734 3.675111 4.218602 4.657787 18 H 2.141003 3.452456 4.600608 4.919127 4.922988 19 H 2.137921 2.703282 4.045431 4.879057 5.613732 11 12 13 14 15 11 H 0.000000 12 H 2.495534 0.000000 13 H 4.307446 2.458473 0.000000 14 C 4.655831 5.303674 4.572870 0.000000 15 H 5.610890 5.934498 4.763702 1.080227 0.000000 16 H 4.920846 6.001135 5.560341 1.080283 1.800974 17 C 2.636266 4.573338 5.304851 2.942228 4.022268 18 H 3.716812 5.560794 6.002034 2.700736 3.723545 19 H 2.437093 4.766418 5.937631 4.022072 5.102188 16 17 18 19 16 H 0.000000 17 C 2.700995 0.000000 18 H 2.084560 1.080580 0.000000 19 H 3.722922 1.080389 1.800721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051248 0.8202360 0.7449888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2246873038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 -0.000039 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120362940228E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000951436 -0.000175747 -0.000789628 2 8 -0.000641353 -0.000173778 -0.000547691 3 8 -0.000263323 -0.000044920 -0.000099076 4 6 0.000181223 0.000045210 0.000148815 5 6 0.000161605 0.000040630 0.000123666 6 6 0.000207626 0.000041474 0.000157863 7 6 0.000323092 0.000052792 0.000247737 8 6 0.000334218 0.000061339 0.000264897 9 6 0.000261577 0.000048895 0.000210273 10 1 0.000011315 0.000003365 0.000010313 11 1 0.000032672 0.000005128 0.000024127 12 1 0.000034943 0.000004991 0.000025925 13 1 0.000023685 0.000003839 0.000019052 14 6 0.000106535 0.000040994 0.000084863 15 1 0.000006104 0.000003230 0.000005681 16 1 0.000007874 0.000003513 0.000005951 17 6 0.000145652 0.000032693 0.000094205 18 1 0.000002442 0.000003679 0.000003486 19 1 0.000015548 0.000002674 0.000009540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951436 RMS 0.000232382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003631877 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.67888 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.873420 -0.220498 -0.719328 2 8 0 -1.400896 0.701241 -1.671222 3 8 0 -2.021593 -1.614345 -0.595698 4 6 0 1.476981 1.541313 -0.163110 5 6 0 1.702144 0.085249 -0.196526 6 6 0 1.040715 -0.727651 0.858470 7 6 0 0.163855 -0.015126 1.804499 8 6 0 -0.005136 1.320723 1.758996 9 6 0 0.675575 2.123121 0.749795 10 1 0 1.986290 2.127274 -0.929256 11 1 0 -0.332132 -0.628095 2.557792 12 1 0 -0.644004 1.846154 2.467138 13 1 0 0.505990 3.198289 0.766218 14 6 0 2.466783 -0.456787 -1.158989 15 1 0 2.946077 0.124104 -1.933403 16 1 0 2.662532 -1.515707 -1.244876 17 6 0 1.217093 -2.054638 0.972075 18 1 0 1.848818 -2.634137 0.314237 19 1 0 0.733874 -2.656465 1.728065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406764 0.000000 3 O 1.407143 2.627539 0.000000 4 C 3.826034 3.355934 4.731314 0.000000 5 C 3.626494 3.490419 4.112685 1.473750 0.000000 6 C 3.352437 3.795068 3.504077 2.526293 1.487049 7 C 3.249980 3.878436 3.618650 2.831658 2.525967 8 C 3.465247 3.754770 4.269111 2.437175 2.874938 9 C 3.761415 3.492105 4.801429 1.346903 2.470281 10 H 4.522550 3.749281 5.493095 1.090745 2.188034 11 H 3.644341 4.560039 3.710993 3.922056 3.497629 12 H 3.992002 4.360016 4.822216 3.392596 3.962361 13 H 4.422277 3.976502 5.604010 2.133551 3.471120 14 C 4.368809 4.069686 4.669342 2.442107 1.343432 15 H 4.981996 4.392949 5.430415 2.701974 2.136731 16 H 4.746433 4.648449 4.729925 3.452698 2.141131 17 C 3.971925 4.629877 3.625032 3.779822 2.485965 18 H 4.555103 5.062354 4.104636 4.219064 2.770822 19 H 4.326852 5.233220 3.752130 4.663700 3.486918 6 7 8 9 10 6 C 0.000000 7 C 1.473616 0.000000 8 C 2.469937 1.347265 0.000000 9 C 2.876115 2.438516 1.457976 0.000000 10 H 3.498667 3.922316 3.441366 2.130071 0.000000 11 H 2.186850 1.090497 2.131406 3.442893 5.012647 12 H 3.471392 2.134500 1.088896 2.183407 4.304993 13 H 3.963262 3.394278 2.184516 1.088584 2.492587 14 C 2.485393 3.778995 4.217175 3.675297 2.638374 15 H 3.485749 4.661765 4.875999 4.043612 2.437661 16 H 2.770449 4.218272 4.917828 4.600845 3.718632 17 C 1.343469 2.441690 3.675072 4.218568 4.657801 18 H 2.141006 3.452419 4.600586 4.919116 4.923028 19 H 2.137913 2.703226 4.045382 4.879022 5.613738 11 12 13 14 15 11 H 0.000000 12 H 2.495473 0.000000 13 H 4.307365 2.458431 0.000000 14 C 4.655935 5.303709 4.572823 0.000000 15 H 5.610997 5.934551 4.763674 1.080219 0.000000 16 H 4.920991 6.001195 5.560299 1.080281 1.800957 17 C 2.636214 4.573300 5.304836 2.942157 4.022202 18 H 3.716757 5.560768 6.002054 2.700579 3.723406 19 H 2.437027 4.766377 5.937611 4.022020 5.102133 16 17 18 19 16 H 0.000000 17 C 2.700854 0.000000 18 H 2.084191 1.080577 0.000000 19 H 3.722826 1.080378 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034415 0.8120706 0.7389721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7780518659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000562 0.000125 0.000446 Rot= 1.000000 -0.000022 -0.000043 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553084853E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000882336 -0.000156393 -0.000741725 2 8 -0.000586788 -0.000162307 -0.000512413 3 8 -0.000249711 -0.000035287 -0.000101554 4 6 0.000149641 0.000039473 0.000129344 5 6 0.000145090 0.000036223 0.000114930 6 6 0.000195744 0.000037358 0.000152175 7 6 0.000314848 0.000048243 0.000242855 8 6 0.000319509 0.000056814 0.000255526 9 6 0.000232821 0.000041477 0.000191282 10 1 0.000007327 0.000002486 0.000008318 11 1 0.000033180 0.000005110 0.000023813 12 1 0.000034398 0.000004473 0.000024924 13 1 0.000020357 0.000003273 0.000016894 14 6 0.000100483 0.000037545 0.000082272 15 1 0.000005210 0.000002829 0.000005376 16 1 0.000008453 0.000003211 0.000006433 17 6 0.000135714 0.000029214 0.000089012 18 1 0.000000914 0.000003820 0.000003392 19 1 0.000015145 0.000002439 0.000009148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882336 RMS 0.000216565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004030360 at pt 191 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.98400 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.885172 -0.222298 -0.729281 2 8 0 -1.416402 0.697090 -1.685111 3 8 0 -2.028430 -1.615883 -0.598428 4 6 0 1.482085 1.542585 -0.158777 5 6 0 1.707195 0.086544 -0.192436 6 6 0 1.047774 -0.726253 0.863886 7 6 0 0.175286 -0.013235 1.813547 8 6 0 0.006351 1.322590 1.768338 9 6 0 0.683630 2.124630 0.756533 10 1 0 1.989203 2.128360 -0.926515 11 1 0 -0.318252 -0.625941 2.568633 12 1 0 -0.629755 1.848315 2.478719 13 1 0 0.514284 3.199838 0.773353 14 6 0 2.470419 -0.455479 -1.156037 15 1 0 2.948352 0.125358 -1.931320 16 1 0 2.666372 -1.514357 -1.241964 17 6 0 1.221904 -2.053720 0.975308 18 1 0 1.850144 -2.633708 0.314575 19 1 0 0.740204 -2.655468 1.732315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406639 0.000000 3 O 1.407026 2.627794 0.000000 4 C 3.844309 3.383161 4.742671 0.000000 5 C 3.645366 3.515352 4.125286 1.473725 0.000000 6 C 3.375548 3.820399 3.520346 2.526280 1.487041 7 C 3.279507 3.908790 3.639020 2.831672 2.525999 8 C 3.493228 3.787056 4.286787 2.437204 2.874946 9 C 3.783446 3.522730 4.814834 1.346885 2.470227 10 H 4.535998 3.771226 5.501670 1.090744 2.188016 11 H 3.673473 4.588103 3.732958 3.922051 3.497652 12 H 4.019300 4.391083 4.840020 3.392598 3.962353 13 H 4.441432 4.004415 5.615901 2.133540 3.471079 14 C 4.382656 4.088485 4.679435 2.442047 1.343439 15 H 4.992868 4.408920 5.438464 2.701922 2.136749 16 H 4.759077 4.664324 4.739791 3.452640 2.141124 17 C 3.989192 4.648166 3.637722 3.779849 2.485934 18 H 4.566960 5.075754 4.112527 4.219118 2.770788 19 H 4.344234 5.250657 3.765426 4.663719 3.486885 6 7 8 9 10 6 C 0.000000 7 C 1.473597 0.000000 8 C 2.469889 1.347223 0.000000 9 C 2.876049 2.438475 1.457987 0.000000 10 H 3.498662 3.922329 3.441396 2.130067 0.000000 11 H 2.186836 1.090478 2.131340 3.442835 5.012642 12 H 3.471338 2.134458 1.088879 2.183404 4.304995 13 H 3.963206 3.394225 2.184503 1.088593 2.492590 14 C 2.485422 3.779107 4.217242 3.675255 2.638271 15 H 3.485773 4.661882 4.876086 4.043589 2.437543 16 H 2.770482 4.218415 4.917916 4.600813 3.718528 17 C 1.343468 2.441646 3.675043 4.218556 4.657840 18 H 2.141010 3.452383 4.600575 4.919132 4.923102 19 H 2.137906 2.703170 4.045341 4.879005 5.613767 11 12 13 14 15 11 H 0.000000 12 H 2.495408 0.000000 13 H 4.307288 2.458397 0.000000 14 C 4.656062 5.303772 4.572784 0.000000 15 H 5.611126 5.934634 4.763652 1.080211 0.000000 16 H 4.921170 6.001291 5.560272 1.080279 1.800941 17 C 2.636156 4.573266 5.304846 2.942074 4.022126 18 H 3.716698 5.560750 6.002105 2.700393 3.723245 19 H 2.436953 4.766337 5.937614 4.021961 5.102072 16 17 18 19 16 H 0.000000 17 C 2.700685 0.000000 18 H 2.083744 1.080574 0.000000 19 H 3.722713 1.080367 1.800673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017520 0.8040336 0.7330373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3362739782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000557 0.000119 0.000452 Rot= 1.000000 -0.000019 -0.000047 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664492804E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000814005 -0.000138225 -0.000695865 2 8 -0.000539033 -0.000152015 -0.000480695 3 8 -0.000237356 -0.000026995 -0.000102956 4 6 0.000121390 0.000034390 0.000112249 5 6 0.000129897 0.000032325 0.000106892 6 6 0.000184179 0.000033594 0.000146591 7 6 0.000306240 0.000043962 0.000237229 8 6 0.000305443 0.000052796 0.000245942 9 6 0.000206681 0.000034575 0.000174232 10 1 0.000003689 0.000001546 0.000006826 11 1 0.000033616 0.000005187 0.000023196 12 1 0.000033893 0.000003977 0.000023774 13 1 0.000017355 0.000002683 0.000015017 14 6 0.000094598 0.000034360 0.000079631 15 1 0.000004385 0.000002429 0.000005127 16 1 0.000008881 0.000003044 0.000006813 17 6 0.000126012 0.000026089 0.000083897 18 1 -0.000000580 0.000004042 0.000003414 19 1 0.000014715 0.000002235 0.000008686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814005 RMS 0.000201754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660124 at pt 25 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.28912 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.896746 -0.223989 -0.739258 2 8 0 -1.431667 0.692940 -1.699085 3 8 0 -2.035389 -1.617254 -0.601379 4 6 0 1.486519 1.543733 -0.154805 5 6 0 1.712042 0.087776 -0.188385 6 6 0 1.054896 -0.724900 0.869436 7 6 0 0.187150 -0.011357 1.823013 8 6 0 0.018073 1.324417 1.777982 9 6 0 0.691262 2.126031 0.763102 10 1 0 1.990914 2.129264 -0.924520 11 1 0 -0.303476 -0.623748 2.580225 12 1 0 -0.614978 1.850457 2.490830 13 1 0 0.521856 3.201236 0.780105 14 6 0 2.474070 -0.454194 -1.152971 15 1 0 2.950447 0.126574 -1.929253 16 1 0 2.670628 -1.512977 -1.238665 17 6 0 1.226668 -2.052864 0.978574 18 1 0 1.851113 -2.633372 0.314711 19 1 0 0.746693 -2.654517 1.736734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406529 0.000000 3 O 1.406919 2.628010 0.000000 4 C 3.861724 3.409466 4.753432 0.000000 5 C 3.663878 3.539963 4.137745 1.473702 0.000000 6 C 3.398675 3.845850 3.536871 2.526275 1.487034 7 C 3.309542 3.939768 3.660091 2.831683 2.526033 8 C 3.521447 3.819751 4.304823 2.437231 2.874962 9 C 3.804926 3.552878 4.827901 1.346869 2.470182 10 H 4.548189 3.791707 5.509260 1.090744 2.187999 11 H 3.703686 4.617247 3.756220 3.922046 3.497682 12 H 4.047187 4.422918 4.858430 3.392602 3.962354 13 H 4.459850 4.031648 5.627242 2.133529 3.471044 14 C 4.396383 4.107181 4.689583 2.441988 1.343445 15 H 5.003425 4.424553 5.446353 2.701869 2.136768 16 H 4.771981 4.680478 4.750117 3.452585 2.141118 17 C 4.006425 4.666480 3.650620 3.779892 2.485905 18 H 4.578474 5.088847 4.120269 4.219192 2.770757 19 H 4.361855 5.268356 3.779242 4.663751 3.486855 6 7 8 9 10 6 C 0.000000 7 C 1.473579 0.000000 8 C 2.469850 1.347185 0.000000 9 C 2.875994 2.438436 1.457995 0.000000 10 H 3.498666 3.922341 3.441423 2.130064 0.000000 11 H 2.186825 1.090461 2.131275 3.442778 5.012638 12 H 3.471290 2.134418 1.088863 2.183403 4.305000 13 H 3.963162 3.394177 2.184491 1.088601 2.492589 14 C 2.485451 3.779231 4.217329 3.675227 2.638159 15 H 3.485798 4.662010 4.876191 4.043578 2.437409 16 H 2.770514 4.218578 4.918029 4.600797 3.718416 17 C 1.343468 2.441603 3.675022 4.218560 4.657900 18 H 2.141016 3.452348 4.600575 4.919169 4.923204 19 H 2.137900 2.703115 4.045307 4.879003 5.613816 11 12 13 14 15 11 H 0.000000 12 H 2.495338 0.000000 13 H 4.307215 2.458368 0.000000 14 C 4.656207 5.303858 4.572755 0.000000 15 H 5.611274 5.934742 4.763635 1.080204 0.000000 16 H 4.921376 6.001418 5.560257 1.080278 1.800927 17 C 2.636096 4.573236 5.304877 2.941980 4.022043 18 H 3.716638 5.560739 6.002180 2.700182 3.723065 19 H 2.436874 4.766298 5.937637 4.021896 5.102006 16 17 18 19 16 H 0.000000 17 C 2.700490 0.000000 18 H 2.083235 1.080572 0.000000 19 H 3.722585 1.080356 1.800650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000617 0.7961332 0.7271905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8996118196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000552 0.000114 0.000458 Rot= 1.000000 -0.000017 -0.000051 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703086356E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000746444 -0.000121103 -0.000651673 2 8 -0.000497191 -0.000142830 -0.000451822 3 8 -0.000226144 -0.000019963 -0.000103429 4 6 0.000096232 0.000029895 0.000097312 5 6 0.000115932 0.000028898 0.000099457 6 6 0.000172871 0.000030146 0.000141018 7 6 0.000297141 0.000039937 0.000230794 8 6 0.000291826 0.000049236 0.000235996 9 6 0.000182944 0.000028137 0.000158920 10 1 0.000000381 0.000000546 0.000005791 11 1 0.000033954 0.000005348 0.000022273 12 1 0.000033407 0.000003504 0.000022469 13 1 0.000014650 0.000002066 0.000013397 14 6 0.000088879 0.000031438 0.000076918 15 1 0.000003630 0.000002033 0.000004928 16 1 0.000009161 0.000003006 0.000007094 17 6 0.000116536 0.000023306 0.000078842 18 1 -0.000002027 0.000004336 0.000003549 19 1 0.000014262 0.000002063 0.000008166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746444 RMS 0.000187799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553512 at pt 34 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.59425 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.908070 -0.225569 -0.749232 2 8 0 -1.446747 0.688788 -1.713175 3 8 0 -2.042487 -1.618460 -0.604542 4 6 0 1.490289 1.544759 -0.151178 5 6 0 1.716677 0.088947 -0.184374 6 6 0 1.062063 -0.723593 0.875111 7 6 0 0.199428 -0.009495 1.832874 8 6 0 0.030017 1.326204 1.787910 9 6 0 0.698473 2.127325 0.769508 10 1 0 1.991443 2.129991 -0.923236 11 1 0 -0.287832 -0.621519 2.592530 12 1 0 -0.599689 1.852579 2.503447 13 1 0 0.528713 3.202483 0.786491 14 6 0 2.477728 -0.452928 -1.149795 15 1 0 2.952362 0.127756 -1.927197 16 1 0 2.675282 -1.511565 -1.234995 17 6 0 1.231364 -2.052069 0.981864 18 1 0 1.851707 -2.633127 0.314647 19 1 0 0.753311 -2.653614 1.741308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406433 0.000000 3 O 1.406822 2.628186 0.000000 4 C 3.878218 3.434925 4.763612 0.000000 5 C 3.681953 3.564309 4.150072 1.473683 0.000000 6 C 3.421725 3.871456 3.553644 2.526276 1.487028 7 C 3.339986 3.971392 3.681840 2.831693 2.526069 8 C 3.549827 3.852886 4.323210 2.437258 2.874985 9 C 3.825800 3.582607 4.840638 1.346855 2.470145 10 H 4.559072 3.810803 5.515889 1.090745 2.187983 11 H 3.734879 4.647482 3.780738 3.922041 3.497716 12 H 4.075596 4.455538 4.877435 3.392609 3.962364 13 H 4.477488 4.058256 5.638043 2.133518 3.471015 14 C 4.409917 4.125824 4.699799 2.441930 1.343452 15 H 5.013606 4.439902 5.454100 2.701815 2.136786 16 H 4.785067 4.696950 4.760908 3.452533 2.141113 17 C 4.023536 4.684849 3.663714 3.779947 2.485879 18 H 4.589564 5.101665 4.127857 4.219283 2.770730 19 H 4.379627 5.286336 3.793553 4.663793 3.486828 6 7 8 9 10 6 C 0.000000 7 C 1.473562 0.000000 8 C 2.469816 1.347150 0.000000 9 C 2.875949 2.438399 1.458002 0.000000 10 H 3.498677 3.922353 3.441450 2.130061 0.000000 11 H 2.186816 1.090446 2.131212 3.442724 5.012635 12 H 3.471248 2.134379 1.088849 2.183404 4.305006 13 H 3.963129 3.394134 2.184481 1.088610 2.492586 14 C 2.485480 3.779364 4.217430 3.675211 2.638043 15 H 3.485823 4.662148 4.876311 4.043577 2.437263 16 H 2.770546 4.218754 4.918162 4.600796 3.718300 17 C 1.343468 2.441561 3.675007 4.218578 4.657977 18 H 2.141023 3.452316 4.600583 4.919223 4.923329 19 H 2.137897 2.703060 4.045278 4.879014 5.613878 11 12 13 14 15 11 H 0.000000 12 H 2.495266 0.000000 13 H 4.307146 2.458346 0.000000 14 C 4.656365 5.303964 4.572733 0.000000 15 H 5.611436 5.934871 4.763626 1.080198 0.000000 16 H 4.921603 6.001570 5.560253 1.080277 1.800914 17 C 2.636035 4.573210 5.304923 2.941878 4.021954 18 H 3.716578 5.560733 6.002274 2.699955 3.722873 19 H 2.436795 4.766260 5.937675 4.021828 5.101938 16 17 18 19 16 H 0.000000 17 C 2.700279 0.000000 18 H 2.082682 1.080570 0.000000 19 H 3.722449 1.080345 1.800626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983773 0.7883759 0.7214366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4682735283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 -0.000054 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673808478E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000679799 -0.000104889 -0.000608950 2 8 -0.000460427 -0.000134705 -0.000425150 3 8 -0.000215945 -0.000014107 -0.000103110 4 6 0.000073942 0.000025912 0.000084319 5 6 0.000103104 0.000025902 0.000092540 6 6 0.000161777 0.000026987 0.000135414 7 6 0.000287498 0.000036151 0.000223524 8 6 0.000278526 0.000046096 0.000225619 9 6 0.000161386 0.000022134 0.000145141 10 1 -0.000002606 -0.000000505 0.000005172 11 1 0.000034186 0.000005585 0.000021068 12 1 0.000032918 0.000003051 0.000021016 13 1 0.000012224 0.000001424 0.000012006 14 6 0.000083311 0.000028764 0.000074122 15 1 0.000002941 0.000001646 0.000004768 16 1 0.000009311 0.000003088 0.000007288 17 6 0.000107289 0.000020852 0.000073837 18 1 -0.000003416 0.000004696 0.000003789 19 1 0.000013780 0.000001917 0.000007586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679799 RMS 0.000174589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006750589 at pt 51 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.89937 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.919078 -0.227041 -0.759173 2 8 0 -1.461701 0.684630 -1.727411 3 8 0 -2.049743 -1.619501 -0.607909 4 6 0 1.493405 1.545664 -0.147879 5 6 0 1.721099 0.090059 -0.180404 6 6 0 1.069259 -0.722333 0.880898 7 6 0 0.212097 -0.007648 1.843103 8 6 0 0.042168 1.327952 1.798106 9 6 0 0.705263 2.128513 0.775758 10 1 0 1.990816 2.130542 -0.922624 11 1 0 -0.271351 -0.619255 2.605507 12 1 0 -0.583907 1.854684 2.516540 13 1 0 0.534867 3.203582 0.792531 14 6 0 2.481385 -0.451679 -1.146513 15 1 0 2.954099 0.128907 -1.925149 16 1 0 2.680315 -1.510118 -1.230970 17 6 0 1.235971 -2.051335 0.985169 18 1 0 1.851910 -2.632970 0.314385 19 1 0 0.760027 -2.652757 1.746017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406351 0.000000 3 O 1.406733 2.628326 0.000000 4 C 3.893739 3.459618 4.773237 0.000000 5 C 3.699515 3.588449 4.162283 1.473665 0.000000 6 C 3.444605 3.897254 3.570662 2.526280 1.487023 7 C 3.370739 4.003677 3.704248 2.831702 2.526107 8 C 3.578291 3.886485 4.341944 2.437283 2.875012 9 C 3.846013 3.611979 4.853061 1.346843 2.470114 10 H 4.568609 3.828606 5.521592 1.090747 2.187969 11 H 3.766949 4.678806 3.806470 3.922036 3.497754 12 H 4.104455 4.488950 4.897021 3.392617 3.962381 13 H 4.494307 4.084300 5.648324 2.133508 3.470990 14 C 4.423185 4.144462 4.710097 2.441875 1.343459 15 H 5.023351 4.455022 5.461729 2.701762 2.136805 16 H 4.798260 4.713775 4.772171 3.452484 2.141110 17 C 4.040435 4.703300 3.676996 3.780009 2.485855 18 H 4.600149 5.114237 4.135292 4.219383 2.770706 19 H 4.397463 5.304615 3.808332 4.663842 3.486803 6 7 8 9 10 6 C 0.000000 7 C 1.473547 0.000000 8 C 2.469789 1.347118 0.000000 9 C 2.875912 2.438365 1.458008 0.000000 10 H 3.498693 3.922365 3.441475 2.130059 0.000000 11 H 2.186809 1.090433 2.131151 3.442671 5.012633 12 H 3.471210 2.134343 1.088836 2.183406 4.305014 13 H 3.963104 3.394095 2.184473 1.088618 2.492581 14 C 2.485508 3.779502 4.217541 3.675204 2.637925 15 H 3.485848 4.662290 4.876442 4.043586 2.437112 16 H 2.770576 4.218939 4.918309 4.600807 3.718184 17 C 1.343470 2.441521 3.674999 4.218605 4.658064 18 H 2.141031 3.452287 4.600598 4.919287 4.923467 19 H 2.137894 2.703009 4.045254 4.879031 5.613950 11 12 13 14 15 11 H 0.000000 12 H 2.495191 0.000000 13 H 4.307081 2.458330 0.000000 14 C 4.656532 5.304082 4.572719 0.000000 15 H 5.611606 5.935015 4.763622 1.080192 0.000000 16 H 4.921842 6.001739 5.560258 1.080278 1.800902 17 C 2.635976 4.573187 5.304979 2.941772 4.021862 18 H 3.716521 5.560731 6.002380 2.699721 3.722674 19 H 2.436718 4.766224 5.937722 4.021759 5.101869 16 17 18 19 16 H 0.000000 17 C 2.700058 0.000000 18 H 2.082108 1.080570 0.000000 19 H 3.722308 1.080334 1.800603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967065 0.7807670 0.7157795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0424340429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580842524E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000614340 -0.000089493 -0.000567629 2 8 -0.000427987 -0.000127576 -0.000400143 3 8 -0.000206628 -0.000009339 -0.000102122 4 6 0.000054298 0.000022391 0.000073077 5 6 0.000091332 0.000023297 0.000086067 6 6 0.000150899 0.000024095 0.000129773 7 6 0.000277321 0.000032587 0.000215462 8 6 0.000265449 0.000043333 0.000214797 9 6 0.000141821 0.000016540 0.000132727 10 1 -0.000005286 -0.000001597 0.000004909 11 1 0.000034304 0.000005888 0.000019598 12 1 0.000032412 0.000002621 0.000019424 13 1 0.000010052 0.000000761 0.000010818 14 6 0.000077901 0.000026331 0.000071244 15 1 0.000002317 0.000001268 0.000004646 16 1 0.000009337 0.000003281 0.000007398 17 6 0.000098269 0.000018705 0.000068875 18 1 -0.000004744 0.000005111 0.000004118 19 1 0.000013272 0.000001797 0.000006960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614340 RMS 0.000162054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008286594 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.20450 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.929704 -0.228405 -0.769053 2 8 0 -1.476585 0.680461 -1.741820 3 8 0 -2.057178 -1.620380 -0.611475 4 6 0 1.495880 1.546450 -0.144890 5 6 0 1.725304 0.091112 -0.176474 6 6 0 1.076470 -0.721119 0.886786 7 6 0 0.225136 -0.005817 1.853675 8 6 0 0.054513 1.329661 1.808550 9 6 0 0.711639 2.129596 0.781860 10 1 0 1.989065 2.130920 -0.922643 11 1 0 -0.254066 -0.616958 2.619110 12 1 0 -0.567653 1.856772 2.530077 13 1 0 0.540330 3.204535 0.798243 14 6 0 2.485033 -0.450444 -1.143131 15 1 0 2.955662 0.130034 -1.923104 16 1 0 2.685708 -1.508632 -1.226608 17 6 0 1.240468 -2.050660 0.988479 18 1 0 1.851706 -2.632897 0.313929 19 1 0 0.766810 -2.651949 1.750843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406282 0.000000 3 O 1.406654 2.628428 0.000000 4 C 3.908237 3.483628 4.782336 0.000000 5 C 3.716493 3.612441 4.174398 1.473649 0.000000 6 C 3.467225 3.923274 3.587926 2.526288 1.487019 7 C 3.401703 4.036634 3.727296 2.831711 2.526144 8 C 3.606760 3.920567 4.361021 2.437307 2.875042 9 C 3.865513 3.641054 4.865188 1.346833 2.470089 10 H 4.576763 3.845206 5.526406 1.090751 2.187957 11 H 3.799787 4.711215 3.833373 3.922032 3.497793 12 H 4.133691 4.523159 4.917176 3.392626 3.962401 13 H 4.510272 4.109843 5.658105 2.133499 3.470970 14 C 4.436118 4.163147 4.720498 2.441823 1.343465 15 H 5.032605 4.469971 5.469267 2.701712 2.136823 16 H 4.811482 4.730988 4.783915 3.452439 2.141107 17 C 4.057034 4.721856 3.690456 3.780074 2.485833 18 H 4.610152 5.126594 4.142577 4.219488 2.770686 19 H 4.415272 5.323201 3.823558 4.663893 3.486781 6 7 8 9 10 6 C 0.000000 7 C 1.473533 0.000000 8 C 2.469766 1.347089 0.000000 9 C 2.875881 2.438332 1.458014 0.000000 10 H 3.498713 3.922376 3.441500 2.130059 0.000000 11 H 2.186806 1.090421 2.131092 3.442620 5.012632 12 H 3.471177 2.134309 1.088824 2.183411 4.305025 13 H 3.963085 3.394060 2.184466 1.088626 2.492574 14 C 2.485534 3.779640 4.217657 3.675204 2.637810 15 H 3.485873 4.662434 4.876579 4.043603 2.436961 16 H 2.770606 4.219125 4.918463 4.600826 3.718071 17 C 1.343471 2.441484 3.674993 4.218636 4.658154 18 H 2.141040 3.452260 4.600616 4.919356 4.923610 19 H 2.137893 2.702961 4.045233 4.879052 5.614024 11 12 13 14 15 11 H 0.000000 12 H 2.495116 0.000000 13 H 4.307021 2.458320 0.000000 14 C 4.656699 5.304206 4.572709 0.000000 15 H 5.611779 5.935166 4.763624 1.080187 0.000000 16 H 4.922083 6.001915 5.560271 1.080278 1.800891 17 C 2.635923 4.573167 5.305040 2.941665 4.021770 18 H 3.716470 5.560733 6.002490 2.699487 3.722475 19 H 2.436650 4.766189 5.937772 4.021691 5.101802 16 17 18 19 16 H 0.000000 17 C 2.699837 0.000000 18 H 2.081534 1.080570 0.000000 19 H 3.722171 1.080324 1.800579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950579 0.7733110 0.7102221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6222531396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 -0.000061 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427824915E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000550423 -0.000074876 -0.000527822 2 8 -0.000399206 -0.000121392 -0.000376313 3 8 -0.000198065 -0.000005538 -0.000100565 4 6 0.000037083 0.000019281 0.000063393 5 6 0.000080555 0.000021043 0.000079993 6 6 0.000140243 0.000021445 0.000124098 7 6 0.000266690 0.000029249 0.000206713 8 6 0.000252555 0.000040916 0.000203557 9 6 0.000124080 0.000011329 0.000121509 10 1 -0.000007680 -0.000002715 0.000004977 11 1 0.000034312 0.000006249 0.000017895 12 1 0.000031882 0.000002207 0.000017707 13 1 0.000008108 0.000000080 0.000009808 14 6 0.000072641 0.000024118 0.000068285 15 1 0.000001755 0.000000901 0.000004550 16 1 0.000009253 0.000003570 0.000007435 17 6 0.000089484 0.000016854 0.000063953 18 1 -0.000006008 0.000005579 0.000004529 19 1 0.000012743 0.000001698 0.000006297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550423 RMS 0.000150162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010192403 at pt 51 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.50962 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.939885 -0.229663 -0.778844 2 8 0 -1.491449 0.676274 -1.756419 3 8 0 -2.064817 -1.621102 -0.615235 4 6 0 1.497726 1.547121 -0.142192 5 6 0 1.729290 0.092110 -0.172583 6 6 0 1.083680 -0.719949 0.892764 7 6 0 0.238523 -0.004000 1.864562 8 6 0 0.067036 1.331333 1.819222 9 6 0 0.717604 2.130578 0.787820 10 1 0 1.986223 2.131129 -0.923249 11 1 0 -0.236010 -0.614627 2.633294 12 1 0 -0.550948 1.858848 2.544023 13 1 0 0.545118 3.205345 0.803648 14 6 0 2.488668 -0.449217 -1.139653 15 1 0 2.957052 0.131141 -1.921059 16 1 0 2.691438 -1.507101 -1.221928 17 6 0 1.244833 -2.050042 0.991785 18 1 0 1.851079 -2.632905 0.313281 19 1 0 0.773628 -2.651187 1.755767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406226 0.000000 3 O 1.406583 2.628495 0.000000 4 C 3.921665 3.507031 4.790941 0.000000 5 C 3.732818 3.636337 4.186441 1.473636 0.000000 6 C 3.489498 3.949544 3.605437 2.526297 1.487016 7 C 3.432779 4.070267 3.750971 2.831718 2.526179 8 C 3.635159 3.955146 4.380439 2.437330 2.875074 9 C 3.884253 3.669886 4.877041 1.346823 2.470067 10 H 4.583505 3.860696 5.530374 1.090755 2.187947 11 H 3.833284 4.744695 3.861407 3.922029 3.497832 12 H 4.163228 4.558160 4.937890 3.392638 3.962423 13 H 4.525350 4.134941 5.667413 2.133490 3.470954 14 C 4.448647 4.181921 4.731020 2.441774 1.343471 15 H 5.041312 4.484801 5.476742 2.701667 2.136842 16 H 4.824658 4.748616 4.796148 3.452398 2.141105 17 C 4.073245 4.740534 3.704090 3.780137 2.485813 18 H 4.619493 5.138757 4.149715 4.219589 2.770669 19 H 4.432965 5.342099 3.839206 4.663942 3.486761 6 7 8 9 10 6 C 0.000000 7 C 1.473521 0.000000 8 C 2.469747 1.347063 0.000000 9 C 2.875853 2.438301 1.458019 0.000000 10 H 3.498734 3.922387 3.441526 2.130059 0.000000 11 H 2.186806 1.090411 2.131035 3.442572 5.012634 12 H 3.471147 2.134276 1.088813 2.183418 4.305038 13 H 3.963070 3.394029 2.184461 1.088635 2.492569 14 C 2.485560 3.779772 4.217772 3.675209 2.637701 15 H 3.485897 4.662573 4.876716 4.043625 2.436819 16 H 2.770635 4.219304 4.918617 4.600849 3.717964 17 C 1.343473 2.441451 3.674990 4.218667 4.658241 18 H 2.141051 3.452238 4.600636 4.919423 4.923748 19 H 2.137893 2.702919 4.045215 4.879071 5.614095 11 12 13 14 15 11 H 0.000000 12 H 2.495042 0.000000 13 H 4.306965 2.458316 0.000000 14 C 4.656862 5.304329 4.572705 0.000000 15 H 5.611947 5.935318 4.763632 1.080182 0.000000 16 H 4.922317 6.002089 5.560287 1.080280 1.800880 17 C 2.635879 4.573149 5.305099 2.941563 4.021681 18 H 3.716429 5.560737 6.002596 2.699265 3.722285 19 H 2.436595 4.766158 5.937820 4.021628 5.101739 16 17 18 19 16 H 0.000000 17 C 2.699626 0.000000 18 H 2.080987 1.080570 0.000000 19 H 3.722043 1.080314 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934406 0.7660116 0.7047670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2078971897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 -0.000063 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218032193E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000488508 -0.000061034 -0.000489734 2 8 -0.000373492 -0.000116106 -0.000353259 3 8 -0.000190118 -0.000002561 -0.000098536 4 6 0.000022086 0.000016535 0.000055084 5 6 0.000070694 0.000019111 0.000074271 6 6 0.000129848 0.000019015 0.000118427 7 6 0.000255694 0.000026119 0.000197383 8 6 0.000239867 0.000038823 0.000191985 9 6 0.000108001 0.000006482 0.000111366 10 1 -0.000009796 -0.000003850 0.000005321 11 1 0.000034220 0.000006660 0.000015992 12 1 0.000031325 0.000001816 0.000015887 13 1 0.000006378 -0.000000611 0.000008958 14 6 0.000067544 0.000022110 0.000065270 15 1 0.000001250 0.000000549 0.000004476 16 1 0.000009073 0.000003943 0.000007408 17 6 0.000080955 0.000015292 0.000059088 18 1 -0.000007209 0.000006092 0.000005011 19 1 0.000012189 0.000001617 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489734 RMS 0.000138907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012506359 at pt 51 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.81475 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.949561 -0.230820 -0.788521 2 8 0 -1.506340 0.672066 -1.771221 3 8 0 -2.072682 -1.621672 -0.619184 4 6 0 1.498958 1.547678 -0.139767 5 6 0 1.733058 0.093056 -0.168732 6 6 0 1.090876 -0.718822 0.898820 7 6 0 0.252239 -0.002195 1.875736 8 6 0 0.079725 1.332972 1.830099 9 6 0 0.723165 2.131459 0.793644 10 1 0 1.982323 2.131169 -0.924402 11 1 0 -0.217212 -0.612260 2.648015 12 1 0 -0.533814 1.860915 2.558343 13 1 0 0.549242 3.206013 0.808764 14 6 0 2.492282 -0.447994 -1.136085 15 1 0 2.958275 0.132234 -1.919011 16 1 0 2.697488 -1.505519 -1.216948 17 6 0 1.249042 -2.049478 0.995077 18 1 0 1.850009 -2.632988 0.312444 19 1 0 0.780446 -2.650470 1.760770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406182 0.000000 3 O 1.406521 2.628529 0.000000 4 C 3.933983 3.529894 4.799086 0.000000 5 C 3.748428 3.660180 4.198434 1.473623 0.000000 6 C 3.511342 3.976080 3.623199 2.526305 1.487014 7 C 3.463879 4.104573 3.775260 2.831725 2.526212 8 C 3.663416 3.990226 4.400200 2.437354 2.875104 9 C 3.902188 3.698520 4.888643 1.346815 2.470048 10 H 4.588810 3.875159 5.533538 1.090760 2.187939 11 H 3.867339 4.779224 3.890536 3.922027 3.497868 12 H 4.192993 4.593941 4.959154 3.392651 3.962445 13 H 4.539511 4.159643 5.676272 2.133483 3.470939 14 C 4.460710 4.200822 4.741687 2.441730 1.343476 15 H 5.049423 4.499561 5.484183 2.701628 2.136860 16 H 4.837714 4.766683 4.808881 3.452362 2.141104 17 C 4.088985 4.759341 3.717889 3.780193 2.485794 18 H 4.628096 5.150740 4.156705 4.219680 2.770655 19 H 4.450453 5.361305 3.855249 4.663984 3.486743 6 7 8 9 10 6 C 0.000000 7 C 1.473510 0.000000 8 C 2.469730 1.347039 0.000000 9 C 2.875826 2.438273 1.458025 0.000000 10 H 3.498753 3.922399 3.441551 2.130062 0.000000 11 H 2.186808 1.090402 2.130982 3.442527 5.012636 12 H 3.471121 2.134247 1.088804 2.183427 4.305055 13 H 3.963056 3.394000 2.184458 1.088644 2.492565 14 C 2.485583 3.779894 4.217880 3.675215 2.637603 15 H 3.485921 4.662704 4.876848 4.043651 2.436693 16 H 2.770662 4.219470 4.918761 4.600874 3.717868 17 C 1.343475 2.441423 3.674987 4.218691 4.658316 18 H 2.141063 3.452221 4.600655 4.919481 4.923870 19 H 2.137893 2.702884 4.045198 4.879084 5.614154 11 12 13 14 15 11 H 0.000000 12 H 2.494969 0.000000 13 H 4.306913 2.458318 0.000000 14 C 4.657011 5.304443 4.572703 0.000000 15 H 5.612104 5.935463 4.763645 1.080179 0.000000 16 H 4.922533 6.002251 5.560307 1.080281 1.800871 17 C 2.635849 4.573133 5.305150 2.941470 4.021598 18 H 3.716401 5.560741 6.002689 2.699065 3.722109 19 H 2.436561 4.766130 5.937859 4.021573 5.101682 16 17 18 19 16 H 0.000000 17 C 2.699434 0.000000 18 H 2.080492 1.080571 0.000000 19 H 3.721930 1.080305 1.800532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918640 0.7588723 0.6994165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7995609753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 -0.000066 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954528754E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000429084 -0.000048015 -0.000453633 2 8 -0.000350330 -0.000111662 -0.000330661 3 8 -0.000182663 -0.000000246 -0.000096112 4 6 0.000009099 0.000014120 0.000047993 5 6 0.000061707 0.000017465 0.000068878 6 6 0.000119741 0.000016777 0.000112795 7 6 0.000244477 0.000023201 0.000187624 8 6 0.000227417 0.000037026 0.000180168 9 6 0.000093462 0.000001979 0.000102196 10 1 -0.000011658 -0.000004992 0.000005898 11 1 0.000034043 0.000007118 0.000013921 12 1 0.000030748 0.000001446 0.000013986 13 1 0.000004843 -0.000001310 0.000008248 14 6 0.000062618 0.000020289 0.000062215 15 1 0.000000797 0.000000209 0.000004420 16 1 0.000008805 0.000004387 0.000007324 17 6 0.000072707 0.000014002 0.000054295 18 1 -0.000008351 0.000006650 0.000005559 19 1 0.000011622 0.000001553 0.000004886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453633 RMS 0.000128303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015266024 at pt 51 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.11987 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.958680 -0.231880 -0.798064 2 8 0 -1.521293 0.667831 -1.786228 3 8 0 -2.080793 -1.622097 -0.623319 4 6 0 1.499590 1.548123 -0.137599 5 6 0 1.736604 0.093953 -0.164921 6 6 0 1.098041 -0.717736 0.904942 7 6 0 0.266264 -0.000398 1.887172 8 6 0 0.092566 1.334580 1.841160 9 6 0 0.728325 2.132242 0.799336 10 1 0 1.977398 2.131042 -0.926062 11 1 0 -0.197702 -0.609853 2.663228 12 1 0 -0.516271 1.862979 2.573000 13 1 0 0.552716 3.206543 0.813608 14 6 0 2.495868 -0.446770 -1.132432 15 1 0 2.959334 0.133319 -1.916956 16 1 0 2.703837 -1.503879 -1.211686 17 6 0 1.253071 -2.048965 0.998343 18 1 0 1.848475 -2.633144 0.311417 19 1 0 0.787231 -2.649796 1.765830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406149 0.000000 3 O 1.406468 2.628530 0.000000 4 C 3.945156 3.552271 4.806804 0.000000 5 C 3.763265 3.684002 4.210401 1.473612 0.000000 6 C 3.532680 4.002887 3.641214 2.526311 1.487013 7 C 3.494918 4.139536 3.800151 2.831732 2.526240 8 C 3.691464 4.025797 4.420304 2.437377 2.875131 9 C 3.919280 3.726986 4.900016 1.346808 2.470029 10 H 4.592656 3.888664 5.535939 1.090765 2.187933 11 H 3.901853 4.814772 3.920722 3.922026 3.497900 12 H 4.222920 4.630477 4.980958 3.392665 3.962462 13 H 4.552730 4.183984 5.684707 2.133477 3.470926 14 C 4.472245 4.219878 4.752517 2.441692 1.343481 15 H 5.056891 4.514290 5.491617 2.701598 2.136877 16 H 4.850580 4.785201 4.822119 3.452331 2.141103 17 C 4.104172 4.778276 3.731843 3.780236 2.485776 18 H 4.635887 5.162547 4.163543 4.219754 2.770644 19 H 4.467650 5.380804 3.871661 4.664013 3.486727 6 7 8 9 10 6 C 0.000000 7 C 1.473501 0.000000 8 C 2.469714 1.347017 0.000000 9 C 2.875799 2.438246 1.458030 0.000000 10 H 3.498768 3.922410 3.441578 2.130066 0.000000 11 H 2.186815 1.090395 2.130932 3.442485 5.012640 12 H 3.471096 2.134219 1.088796 2.183439 4.305075 13 H 3.963041 3.393975 2.184456 1.088653 2.492563 14 C 2.485605 3.779999 4.217976 3.675220 2.637521 15 H 3.485945 4.662821 4.876969 4.043678 2.436589 16 H 2.770689 4.219614 4.918888 4.600895 3.717788 17 C 1.343477 2.441400 3.674982 4.218704 4.658374 18 H 2.141077 3.452209 4.600670 4.919523 4.923966 19 H 2.137893 2.702858 4.045181 4.879085 5.614196 11 12 13 14 15 11 H 0.000000 12 H 2.494899 0.000000 13 H 4.306867 2.458324 0.000000 14 C 4.657139 5.304540 4.572703 0.000000 15 H 5.612242 5.935592 4.763664 1.080177 0.000000 16 H 4.922720 6.002389 5.560325 1.080283 1.800862 17 C 2.635835 4.573120 5.305186 2.941390 4.021525 18 H 3.716391 5.560746 6.002760 2.698897 3.721958 19 H 2.436552 4.766107 5.937882 4.021528 5.101634 16 17 18 19 16 H 0.000000 17 C 2.699272 0.000000 18 H 2.080078 1.080573 0.000000 19 H 3.721842 1.080297 1.800509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903378 0.7518965 0.6941728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3974790636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 -0.000068 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640269551E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000372664 -0.000035918 -0.000419810 2 8 -0.000329266 -0.000107987 -0.000308267 3 8 -0.000175577 0.000001590 -0.000093367 4 6 -0.000002071 0.000011995 0.000041965 5 6 0.000053532 0.000016082 0.000063795 6 6 0.000109980 0.000014718 0.000107258 7 6 0.000233175 0.000020489 0.000177575 8 6 0.000215279 0.000035509 0.000168233 9 6 0.000080348 -0.000002195 0.000093912 10 1 -0.000013284 -0.000006133 0.000006669 11 1 0.000033794 0.000007616 0.000011710 12 1 0.000030154 0.000001098 0.000012026 13 1 0.000003482 -0.000002011 0.000007660 14 6 0.000057877 0.000018636 0.000059147 15 1 0.000000393 -0.000000117 0.000004376 16 1 0.000008466 0.000004891 0.000007195 17 6 0.000064771 0.000012981 0.000049598 18 1 -0.000009438 0.000007251 0.000006166 19 1 0.000011047 0.000001503 0.000004161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419810 RMS 0.000118375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018517061 at pt 51 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.42499 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.967195 -0.232848 -0.807456 2 8 0 -1.536335 0.663570 -1.801432 3 8 0 -2.089169 -1.622384 -0.627634 4 6 0 1.499635 1.548458 -0.135672 5 6 0 1.739929 0.094802 -0.161151 6 6 0 1.105164 -0.716688 0.911119 7 6 0 0.280581 0.001394 1.898845 8 6 0 0.105546 1.336162 1.852384 9 6 0 0.733089 2.132930 0.804901 10 1 0 1.971476 2.130747 -0.928191 11 1 0 -0.177504 -0.607402 2.678892 12 1 0 -0.498336 1.865045 2.587959 13 1 0 0.555551 3.206936 0.818194 14 6 0 2.499421 -0.445541 -1.128699 15 1 0 2.960230 0.134401 -1.914894 16 1 0 2.710464 -1.502176 -1.206160 17 6 0 1.256897 -2.048501 1.001574 18 1 0 1.846454 -2.633366 0.310200 19 1 0 0.793946 -2.649163 1.770928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406127 0.000000 3 O 1.406423 2.628500 0.000000 4 C 3.955156 3.574199 4.814123 0.000000 5 C 3.777279 3.707820 4.222360 1.473603 0.000000 6 C 3.553447 4.029958 3.659482 2.526314 1.487012 7 C 3.525824 4.175130 3.825633 2.831740 2.526262 8 C 3.719247 4.061838 4.440750 2.437400 2.875153 9 C 3.935497 3.755300 4.911180 1.346802 2.470009 10 H 4.595029 3.901269 5.537614 1.090771 2.187930 11 H 3.936738 4.851298 3.951932 3.922027 3.497925 12 H 4.252946 4.667734 5.003294 3.392680 3.962473 13 H 4.564987 4.207986 5.692741 2.133472 3.470914 14 C 4.483201 4.239107 4.763527 2.441661 1.343484 15 H 5.063675 4.529017 5.499070 2.701579 2.136895 16 H 4.863194 4.804176 4.835868 3.452307 2.141103 17 C 4.118732 4.797324 3.745938 3.780260 2.485759 18 H 4.642796 5.174170 4.170221 4.219803 2.770635 19 H 4.484478 5.400571 3.888409 4.664027 3.486712 6 7 8 9 10 6 C 0.000000 7 C 1.473492 0.000000 8 C 2.469698 1.346997 0.000000 9 C 2.875768 2.438221 1.458037 0.000000 10 H 3.498777 3.922422 3.441607 2.130073 0.000000 11 H 2.186825 1.090389 2.130886 3.442447 5.012646 12 H 3.471073 2.134194 1.088789 2.183453 4.305099 13 H 3.963021 3.393952 2.184457 1.088662 2.492566 14 C 2.485625 3.780082 4.218052 3.675221 2.637459 15 H 3.485968 4.662918 4.877072 4.043706 2.436517 16 H 2.770713 4.219728 4.918989 4.600910 3.717728 17 C 1.343478 2.441385 3.674974 4.218699 4.658405 18 H 2.141091 3.452204 4.600679 4.919541 4.924024 19 H 2.137894 2.702843 4.045164 4.879071 5.614211 11 12 13 14 15 11 H 0.000000 12 H 2.494834 0.000000 13 H 4.306825 2.458337 0.000000 14 C 4.657239 5.304612 4.572703 0.000000 15 H 5.612354 5.935697 4.763687 1.080176 0.000000 16 H 4.922866 6.002492 5.560341 1.080286 1.800853 17 C 2.635843 4.573107 5.305199 2.941328 4.021466 18 H 3.716401 5.560749 6.002801 2.698773 3.721837 19 H 2.436576 4.766090 5.937882 4.021497 5.101598 16 17 18 19 16 H 0.000000 17 C 2.699151 0.000000 18 H 2.079772 1.080575 0.000000 19 H 3.721784 1.080289 1.800486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888720 0.7450874 0.6890380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0019335404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 -0.000070 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278157018E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000319745 -0.000024878 -0.000388511 2 8 -0.000309893 -0.000104988 -0.000285923 3 8 -0.000168748 0.000003141 -0.000090367 4 6 -0.000011609 0.000010132 0.000036858 5 6 0.000046119 0.000014932 0.000059002 6 6 0.000100599 0.000012815 0.000101864 7 6 0.000221919 0.000017974 0.000167376 8 6 0.000203536 0.000034261 0.000156290 9 6 0.000068557 -0.000006064 0.000086450 10 1 -0.000014697 -0.000007268 0.000007603 11 1 0.000033494 0.000008151 0.000009388 12 1 0.000029559 0.000000775 0.000010026 13 1 0.000002286 -0.000002714 0.000007185 14 6 0.000053336 0.000017136 0.000056096 15 1 0.000000034 -0.000000427 0.000004344 16 1 0.000008069 0.000005445 0.000007029 17 6 0.000057182 0.000012217 0.000045029 18 1 -0.000010471 0.000007895 0.000006829 19 1 0.000010472 0.000001466 0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388511 RMS 0.000109147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022302968 at pt 50 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.73011 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.975070 -0.233735 -0.816686 2 8 0 -1.551479 0.659282 -1.816812 3 8 0 -2.097823 -1.622543 -0.632123 4 6 0 1.499103 1.548685 -0.133972 5 6 0 1.743030 0.095608 -0.157424 6 6 0 1.112229 -0.715674 0.917339 7 6 0 0.295176 0.003187 1.910729 8 6 0 0.118655 1.337723 1.863750 9 6 0 0.737463 2.133525 0.810341 10 1 0 1.964585 2.130284 -0.930756 11 1 0 -0.156644 -0.604901 2.694965 12 1 0 -0.480027 1.867122 2.603186 13 1 0 0.557759 3.207194 0.822535 14 6 0 2.502934 -0.444301 -1.124894 15 1 0 2.960967 0.135485 -1.912823 16 1 0 2.717352 -1.500402 -1.200385 17 6 0 1.260493 -2.048082 1.004757 18 1 0 1.843921 -2.633650 0.308792 19 1 0 0.800557 -2.648567 1.776046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406114 0.000000 3 O 1.406385 2.628441 0.000000 4 C 3.963962 3.595698 4.821071 0.000000 5 C 3.790430 3.731633 4.234328 1.473595 0.000000 6 C 3.573587 4.057268 3.677999 2.526311 1.487012 7 C 3.556535 4.211312 3.851693 2.831749 2.526277 8 C 3.746719 4.098313 4.461539 2.437424 2.875167 9 C 3.950819 3.783461 4.922153 1.346797 2.469987 10 H 4.595919 3.913010 5.538597 1.090777 2.187929 11 H 3.971918 4.888747 3.984129 3.922029 3.497941 12 H 4.283022 4.705663 5.026156 3.392697 3.962475 13 H 4.576272 4.231654 5.700395 2.133469 3.470901 14 C 4.493534 4.258510 4.774730 2.441638 1.343486 15 H 5.069743 4.543760 5.506561 2.701571 2.136911 16 H 4.875499 4.823602 4.850130 3.452289 2.141103 17 C 4.132599 4.816457 3.760153 3.780260 2.485742 18 H 4.648762 5.185589 4.176722 4.219818 2.770629 19 H 4.500865 5.420569 3.905460 4.664018 3.486698 6 7 8 9 10 6 C 0.000000 7 C 1.473486 0.000000 8 C 2.469681 1.346979 0.000000 9 C 2.875732 2.438198 1.458045 0.000000 10 H 3.498777 3.922435 3.441638 2.130084 0.000000 11 H 2.186838 1.090385 2.130844 3.442414 5.012654 12 H 3.471051 2.134172 1.088783 2.183471 4.305127 13 H 3.962994 3.393932 2.184459 1.088672 2.492574 14 C 2.485643 3.780138 4.218103 3.675216 2.637423 15 H 3.485989 4.662992 4.877152 4.043730 2.436484 16 H 2.770735 4.219804 4.919055 4.600913 3.717692 17 C 1.343478 2.441378 3.674961 4.218672 4.658400 18 H 2.141106 3.452205 4.600678 4.919528 4.924033 19 H 2.137894 2.702841 4.045144 4.879034 5.614192 11 12 13 14 15 11 H 0.000000 12 H 2.494775 0.000000 13 H 4.306789 2.458355 0.000000 14 C 4.657302 5.304650 4.572702 0.000000 15 H 5.612430 5.935768 4.763716 1.080175 0.000000 16 H 4.922959 6.002550 5.560351 1.080288 1.800845 17 C 2.635877 4.573096 5.305183 2.941290 4.021424 18 H 3.716436 5.560749 6.002799 2.698704 3.721757 19 H 2.436640 4.766079 5.937851 4.021484 5.101576 16 17 18 19 16 H 0.000000 17 C 2.699082 0.000000 18 H 2.079603 1.080576 0.000000 19 H 3.721765 1.080283 1.800463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874765 0.7384478 0.6840139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6132483684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 -0.000072 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129871057321E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000270770 -0.000015071 -0.000359918 2 8 -0.000291853 -0.000102541 -0.000263547 3 8 -0.000162075 0.000004602 -0.000087171 4 6 -0.000019693 0.000008508 0.000032557 5 6 0.000039427 0.000013991 0.000054491 6 6 0.000091639 0.000011048 0.000096663 7 6 0.000210848 0.000015648 0.000157154 8 6 0.000192253 0.000033262 0.000144451 9 6 0.000058003 -0.000009645 0.000079745 10 1 -0.000015914 -0.000008392 0.000008671 11 1 0.000033156 0.000008720 0.000006979 12 1 0.000028972 0.000000473 0.000008004 13 1 0.000001240 -0.000003415 0.000006808 14 6 0.000049007 0.000015768 0.000053088 15 1 -0.000000285 -0.000000725 0.000004316 16 1 0.000007619 0.000006041 0.000006833 17 6 0.000049979 0.000011707 0.000040617 18 1 -0.000011454 0.000008583 0.000007546 19 1 0.000009902 0.000001439 0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359918 RMS 0.000100633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026673356 at pt 67 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.03524 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.982279 -0.234550 -0.825750 2 8 0 -1.566725 0.654973 -1.832334 3 8 0 -2.106765 -1.622580 -0.636777 4 6 0 1.498009 1.548805 -0.132488 5 6 0 1.745906 0.096374 -0.153742 6 6 0 1.119225 -0.714692 0.923592 7 6 0 0.310035 0.004987 1.922801 8 6 0 0.131886 1.339269 1.875237 9 6 0 0.741451 2.134030 0.815658 10 1 0 1.956752 2.129651 -0.933724 11 1 0 -0.135140 -0.602342 2.711407 12 1 0 -0.461354 1.869220 2.618646 13 1 0 0.559352 3.207319 0.826645 14 6 0 2.506399 -0.443047 -1.121023 15 1 0 2.961546 0.136575 -1.910744 16 1 0 2.724480 -1.498550 -1.194380 17 6 0 1.263836 -2.047701 1.007884 18 1 0 1.840852 -2.633990 0.307193 19 1 0 0.807030 -2.648003 1.781167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406111 0.000000 3 O 1.406355 2.628355 0.000000 4 C 3.971570 3.616767 4.827669 0.000000 5 C 3.802692 3.755427 4.246317 1.473588 0.000000 6 C 3.593057 4.084781 3.696759 2.526302 1.487013 7 C 3.587006 4.248028 3.878316 2.831760 2.526283 8 C 3.773849 4.135170 4.482670 2.437449 2.875171 9 C 3.965236 3.811449 4.932953 1.346792 2.469962 10 H 4.595331 3.923909 5.538916 1.090783 2.187932 11 H 4.007328 4.927054 4.017279 3.922034 3.497945 12 H 4.313111 4.744204 5.049537 3.392714 3.962464 13 H 4.586585 4.254979 5.707689 2.133467 3.470886 14 C 4.503208 4.278078 4.786134 2.441624 1.343487 15 H 5.075071 4.558521 5.514109 2.701579 2.136926 16 H 4.887449 4.843458 4.864898 3.452278 2.141102 17 C 4.145720 4.835635 3.774466 3.780230 2.485724 18 H 4.653729 5.196771 4.183026 4.219791 2.770625 19 H 4.516748 5.440749 3.922773 4.663981 3.486684 6 7 8 9 10 6 C 0.000000 7 C 1.473480 0.000000 8 C 2.469661 1.346963 0.000000 9 C 2.875688 2.438178 1.458055 0.000000 10 H 3.498766 3.922449 3.441672 2.130097 0.000000 11 H 2.186855 1.090381 2.130807 3.442385 5.012663 12 H 3.471028 2.134152 1.088778 2.183491 4.305160 13 H 3.962957 3.393913 2.184464 1.088682 2.492588 14 C 2.485658 3.780161 4.218121 3.675201 2.637417 15 H 3.486010 4.663035 4.877202 4.043750 2.436499 16 H 2.770756 4.219833 4.919077 4.600902 3.717686 17 C 1.343477 2.441380 3.674940 4.218615 4.658353 18 H 2.141121 3.452215 4.600665 4.919475 4.923981 19 H 2.137894 2.702854 4.045121 4.878970 5.614131 11 12 13 14 15 11 H 0.000000 12 H 2.494722 0.000000 13 H 4.306758 2.458378 0.000000 14 C 4.657320 5.304646 4.572699 0.000000 15 H 5.612464 5.935796 4.763748 1.080176 0.000000 16 H 4.922986 6.002549 5.560353 1.080290 1.800837 17 C 2.635942 4.573085 5.305128 2.941279 4.021402 18 H 3.716501 5.560743 6.002746 2.698701 3.721725 19 H 2.436752 4.766075 5.937782 4.021491 5.101571 16 17 18 19 16 H 0.000000 17 C 2.699077 0.000000 18 H 2.079603 1.080578 0.000000 19 H 3.721792 1.080278 1.800439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861611 0.7319801 0.6791018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2317748551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 -0.000074 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421785890E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000226131 -0.000006677 -0.000334049 2 8 -0.000274804 -0.000100463 -0.000241202 3 8 -0.000155468 0.000006114 -0.000083838 4 6 -0.000026480 0.000007096 0.000028960 5 6 0.000033406 0.000013235 0.000050246 6 6 0.000083137 0.000009402 0.000091698 7 6 0.000200061 0.000013504 0.000147013 8 6 0.000181499 0.000032501 0.000132811 9 6 0.000048605 -0.000012959 0.000073743 10 1 -0.000016958 -0.000009504 0.000009853 11 1 0.000032795 0.000009319 0.000004505 12 1 0.000028401 0.000000192 0.000005975 13 1 0.000000332 -0.000004112 0.000006521 14 6 0.000044891 0.000014521 0.000050140 15 1 -0.000000565 -0.000001010 0.000004296 16 1 0.000007131 0.000006667 0.000006616 17 6 0.000043192 0.000011437 0.000036390 18 1 -0.000012389 0.000009313 0.000008317 19 1 0.000009346 0.000001422 0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334049 RMS 0.000092832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031756759 at pt 287 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.34036 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.988810 -0.235309 -0.834651 2 8 0 -1.582059 0.650651 -1.847957 3 8 0 -2.115997 -1.622508 -0.641587 4 6 0 1.496362 1.548819 -0.131208 5 6 0 1.748557 0.097101 -0.150108 6 6 0 1.126140 -0.713737 0.929868 7 6 0 0.325147 0.006801 1.935038 8 6 0 0.145233 1.340808 1.886827 9 6 0 0.745060 2.134449 0.820854 10 1 0 1.948001 2.128846 -0.937069 11 1 0 -0.113011 -0.599717 2.728182 12 1 0 -0.442327 1.871348 2.634309 13 1 0 0.560343 3.207313 0.830533 14 6 0 2.509811 -0.441775 -1.117093 15 1 0 2.961967 0.137675 -1.908659 16 1 0 2.731829 -1.496616 -1.188161 17 6 0 1.266902 -2.047355 1.010947 18 1 0 1.837220 -2.634381 0.305403 19 1 0 0.813332 -2.647465 1.786275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406115 0.000000 3 O 1.406332 2.628244 0.000000 4 C 3.977985 3.637390 4.833936 0.000000 5 C 3.814054 3.779167 4.258331 1.473582 0.000000 6 C 3.611832 4.112444 3.715748 2.526283 1.487014 7 C 3.617208 4.285210 3.905487 2.831773 2.526279 8 C 3.800622 4.172344 4.504140 2.437475 2.875162 9 C 3.978756 3.839230 4.943592 1.346788 2.469931 10 H 4.593278 3.933967 5.538596 1.090789 2.187937 11 H 4.042919 4.966142 4.051345 3.922040 3.497935 12 H 4.343190 4.783283 5.073430 3.392732 3.962437 13 H 4.595941 4.277934 5.714640 2.133467 3.470869 14 C 4.512205 4.297784 4.797742 2.441621 1.343486 15 H 5.079646 4.573291 5.521723 2.701603 2.136940 16 H 4.899010 4.863713 4.880164 3.452275 2.141100 17 C 4.158053 4.854806 3.788847 3.780164 2.485706 18 H 4.657658 5.207673 4.189105 4.219713 2.770623 19 H 4.532080 5.461053 3.940306 4.663911 3.486670 6 7 8 9 10 6 C 0.000000 7 C 1.473476 0.000000 8 C 2.469636 1.346948 0.000000 9 C 2.875634 2.438159 1.458066 0.000000 10 H 3.498741 3.922465 3.441709 2.130115 0.000000 11 H 2.186877 1.090378 2.130776 3.442361 5.012673 12 H 3.471005 2.134135 1.088775 2.183514 4.305197 13 H 3.962907 3.393896 2.184471 1.088693 2.492610 14 C 2.485670 3.780143 4.218099 3.675175 2.637447 15 H 3.486029 4.663042 4.877216 4.043764 2.436570 16 H 2.770773 4.219805 4.919045 4.600872 3.717715 17 C 1.343475 2.441394 3.674909 4.218523 4.658252 18 H 2.141136 3.452234 4.600636 4.919374 4.923854 19 H 2.137892 2.702884 4.045094 4.878873 5.614020 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 H 4.306733 2.458406 0.000000 14 C 4.657283 5.304590 4.572692 0.000000 15 H 5.612445 5.935773 4.763786 1.080178 0.000000 16 H 4.922935 6.002477 5.560344 1.080293 1.800829 17 C 2.636042 4.573074 5.305027 2.941303 4.021405 18 H 3.716600 5.560731 6.002630 2.698777 3.721750 19 H 2.436919 4.766079 5.937665 4.021524 5.101585 16 17 18 19 16 H 0.000000 17 C 2.699148 0.000000 18 H 2.079801 1.080580 0.000000 19 H 3.721875 1.080273 1.800416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849355 0.7256855 0.6743019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8578709949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000457 0.000073 0.000488 Rot= 1.000000 -0.000005 -0.000076 -0.000014 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) = -0.130933072932E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000186101 0.000000129 -0.000310841 2 8 -0.000258454 -0.000098570 -0.000218992 3 8 -0.000148856 0.000007816 -0.000080427 4 6 -0.000032118 0.000005880 0.000025974 5 6 0.000028008 0.000012646 0.000046257 6 6 0.000075100 0.000007858 0.000086995 7 6 0.000189637 0.000011524 0.000137033 8 6 0.000171322 0.000031963 0.000121444 9 6 0.000040291 -0.000016028 0.000068401 10 1 -0.000017848 -0.000010602 0.000011129 11 1 0.000032422 0.000009943 0.000001985 12 1 0.000027859 -0.000000069 0.000003949 13 1 -0.000000450 -0.000004806 0.000006313 14 6 0.000040994 0.000013376 0.000047272 15 1 -0.000000813 -0.000001282 0.000004279 16 1 0.000006612 0.000007319 0.000006384 17 6 0.000036867 0.000011405 0.000032387 18 1 -0.000013279 0.000010087 0.000009141 19 1 0.000008809 0.000001412 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310841 RMS 0.000085723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037586669 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.64548 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.994668 -0.236027 -0.843399 2 8 0 -1.597454 0.646328 -1.863625 3 8 0 -2.125516 -1.622335 -0.646543 4 6 0 1.494175 1.548729 -0.130123 5 6 0 1.750981 0.097794 -0.146526 6 6 0 1.132964 -0.712804 0.936156 7 6 0 0.340505 0.008636 1.947420 8 6 0 0.158694 1.342347 1.898500 9 6 0 0.748301 2.134785 0.825932 10 1 0 1.938355 2.127866 -0.940763 11 1 0 -0.090272 -0.597014 2.745252 12 1 0 -0.422949 1.873519 2.650146 13 1 0 0.560749 3.207180 0.834214 14 6 0 2.513161 -0.440480 -1.113112 15 1 0 2.962229 0.138786 -1.906572 16 1 0 2.739379 -1.494592 -1.181744 17 6 0 1.269669 -2.047037 1.013938 18 1 0 1.833003 -2.634816 0.303425 19 1 0 0.819434 -2.646946 1.791357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406126 0.000000 3 O 1.406316 2.628112 0.000000 4 C 3.983233 3.657531 4.839887 0.000000 5 C 3.824520 3.802806 4.270373 1.473578 0.000000 6 C 3.629905 4.140193 3.734953 2.526254 1.487016 7 C 3.647131 4.322777 3.933189 2.831789 2.526263 8 C 3.827041 4.209761 4.525948 2.437502 2.875138 9 C 3.991403 3.866754 4.954085 1.346785 2.469893 10 H 4.589786 3.943168 5.537655 1.090795 2.187947 11 H 4.078658 5.005921 4.086292 3.922049 3.497907 12 H 4.373253 4.822820 5.097832 3.392749 3.962391 13 H 4.604369 4.300481 5.721265 2.133469 3.470848 14 C 4.520516 4.317590 4.809552 2.441629 1.343483 15 H 5.083468 4.588045 5.529409 2.701646 2.136951 16 H 4.910158 4.884324 4.895912 3.452281 2.141098 17 C 4.169574 4.873908 3.803269 3.780055 2.485687 18 H 4.660521 5.218242 4.194929 4.219575 2.770621 19 H 4.546827 5.481414 3.958019 4.663802 3.486656 6 7 8 9 10 6 C 0.000000 7 C 1.473473 0.000000 8 C 2.469606 1.346934 0.000000 9 C 2.875566 2.438144 1.458080 0.000000 10 H 3.498698 3.922482 3.441751 2.130138 0.000000 11 H 2.186902 1.090375 2.130750 3.442343 5.012685 12 H 3.470979 2.134121 1.088772 2.183540 4.305239 13 H 3.962840 3.393880 2.184481 1.088703 2.492642 14 C 2.485680 3.780079 4.218032 3.675134 2.637519 15 H 3.486046 4.663007 4.877185 4.043768 2.436707 16 H 2.770787 4.219711 4.918949 4.600818 3.717783 17 C 1.343471 2.441420 3.674866 4.218389 4.658091 18 H 2.141152 3.452262 4.600587 4.919216 4.923640 19 H 2.137890 2.702933 4.045060 4.878735 5.613848 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.306715 2.458439 0.000000 14 C 4.657182 5.304474 4.572681 0.000000 15 H 5.612364 5.935689 4.763828 1.080180 0.000000 16 H 4.922791 6.002322 5.560321 1.080295 1.800822 17 C 2.636182 4.573061 5.304872 2.941367 4.021437 18 H 3.716738 5.560710 6.002440 2.698944 3.721841 19 H 2.437150 4.766092 5.937493 4.021585 5.101622 16 17 18 19 16 H 0.000000 17 C 2.699307 0.000000 18 H 2.080229 1.080582 0.000000 19 H 3.722021 1.080270 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838089 0.7195638 0.6696135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4918709227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\IRCof TSOPT_PM^.chk" B after Tr= 0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 -0.000077 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407522102E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000150848 0.000005212 -0.000290063 2 8 -0.000242542 -0.000096625 -0.000197141 3 8 -0.000142186 0.000009753 -0.000076991 4 6 -0.000036720 0.000004854 0.000023541 5 6 0.000023201 0.000012200 0.000042509 6 6 0.000067549 0.000006415 0.000082581 7 6 0.000179641 0.000009697 0.000127266 8 6 0.000161722 0.000031633 0.000110400 9 6 0.000032988 -0.000018877 0.000063662 10 1 -0.000018605 -0.000011687 0.000012485 11 1 0.000032036 0.000010577 -0.000000547 12 1 0.000027348 -0.000000317 0.000001930 13 1 -0.000001115 -0.000005495 0.000006174 14 6 0.000037301 0.000012317 0.000044486 15 1 -0.000001032 -0.000001547 0.000004269 16 1 0.000006065 0.000007989 0.000006137 17 6 0.000031015 0.000011585 0.000028623 18 1 -0.000014123 0.000010902 0.000010014 19 1 0.000008306 0.000001413 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290063 RMS 0.000079264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044155964 at pt 382 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.95060 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.95060 2 -0.02263 -14.64548 3 -0.02258 -14.34036 4 -0.02252 -14.03524 5 -0.02246 -13.73011 6 -0.02240 -13.42499 7 -0.02233 -13.11987 8 -0.02226 -12.81475 9 -0.02218 -12.50962 10 -0.02209 -12.20450 11 -0.02200 -11.89937 12 -0.02191 -11.59425 13 -0.02180 -11.28912 14 -0.02169 -10.98400 15 -0.02157 -10.67888 16 -0.02144 -10.37375 17 -0.02131 -10.06863 18 -0.02116 -9.76351 19 -0.02100 -9.45838 20 -0.02083 -9.15325 21 -0.02064 -8.84813 22 -0.02044 -8.54299 23 -0.02022 -8.23786 24 -0.01998 -7.93273 25 -0.01972 -7.62760 26 -0.01944 -7.32247 27 -0.01913 -7.01734 28 -0.01879 -6.71222 29 -0.01843 -6.40711 30 -0.01803 -6.10200 31 -0.01759 -5.79690 32 -0.01712 -5.49180 33 -0.01659 -5.18670 34 -0.01602 -4.88159 35 -0.01540 -4.57648 36 -0.01471 -4.27136 37 -0.01396 -3.96623 38 -0.01314 -3.66110 39 -0.01224 -3.35596 40 -0.01126 -3.05082 41 -0.01020 -2.74569 42 -0.00906 -2.44056 43 -0.00783 -2.13543 44 -0.00653 -1.83032 45 -0.00517 -1.52522 46 -0.00380 -1.22014 47 -0.00246 -0.91508 48 -0.00126 -0.61004 49 -0.00036 -0.30503 50 0.00000 0.00000 51 -0.00046 0.30510 52 -0.00199 0.61016 53 -0.00471 0.91526 54 -0.00848 1.22037 55 -0.01301 1.52546 56 -0.01787 1.83053 57 -0.02263 2.13548 58 -0.02693 2.44020 59 -0.03055 2.74453 60 -0.03347 3.04866 61 -0.03575 3.35282 62 -0.03746 3.65668 63 -0.03871 3.96005 64 -0.03964 4.26362 65 -0.04035 4.56770 66 -0.04090 4.87210 67 -0.04131 5.17674 68 -0.04161 5.48153 69 -0.04180 5.78623 70 -0.04188 6.08718 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.994668 -0.236027 -0.843399 2 8 0 -1.597454 0.646328 -1.863625 3 8 0 -2.125516 -1.622335 -0.646543 4 6 0 1.494175 1.548729 -0.130123 5 6 0 1.750981 0.097794 -0.146526 6 6 0 1.132964 -0.712804 0.936156 7 6 0 0.340505 0.008636 1.947420 8 6 0 0.158694 1.342347 1.898500 9 6 0 0.748301 2.134785 0.825932 10 1 0 1.938355 2.127866 -0.940763 11 1 0 -0.090272 -0.597014 2.745252 12 1 0 -0.422949 1.873519 2.650146 13 1 0 0.560749 3.207180 0.834214 14 6 0 2.513161 -0.440480 -1.113112 15 1 0 2.962229 0.138786 -1.906572 16 1 0 2.739379 -1.494592 -1.181744 17 6 0 1.269669 -2.047037 1.013938 18 1 0 1.833003 -2.634816 0.303425 19 1 0 0.819434 -2.646946 1.791357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406126 0.000000 3 O 1.406316 2.628112 0.000000 4 C 3.983233 3.657531 4.839887 0.000000 5 C 3.824520 3.802806 4.270373 1.473578 0.000000 6 C 3.629905 4.140193 3.734953 2.526254 1.487016 7 C 3.647131 4.322777 3.933189 2.831789 2.526263 8 C 3.827041 4.209761 4.525948 2.437502 2.875138 9 C 3.991403 3.866754 4.954085 1.346785 2.469893 10 H 4.589786 3.943168 5.537655 1.090795 2.187947 11 H 4.078658 5.005921 4.086292 3.922049 3.497907 12 H 4.373253 4.822820 5.097832 3.392749 3.962391 13 H 4.604369 4.300481 5.721265 2.133469 3.470848 14 C 4.520516 4.317590 4.809552 2.441629 1.343483 15 H 5.083468 4.588045 5.529409 2.701646 2.136951 16 H 4.910158 4.884324 4.895912 3.452281 2.141098 17 C 4.169574 4.873908 3.803269 3.780055 2.485687 18 H 4.660521 5.218242 4.194929 4.219575 2.770621 19 H 4.546827 5.481414 3.958019 4.663802 3.486656 6 7 8 9 10 6 C 0.000000 7 C 1.473473 0.000000 8 C 2.469606 1.346934 0.000000 9 C 2.875566 2.438144 1.458080 0.000000 10 H 3.498698 3.922482 3.441751 2.130138 0.000000 11 H 2.186902 1.090375 2.130750 3.442343 5.012685 12 H 3.470979 2.134121 1.088772 2.183540 4.305239 13 H 3.962840 3.393880 2.184481 1.088703 2.492642 14 C 2.485680 3.780079 4.218032 3.675134 2.637519 15 H 3.486046 4.663007 4.877185 4.043768 2.436707 16 H 2.770787 4.219711 4.918949 4.600818 3.717783 17 C 1.343471 2.441420 3.674866 4.218389 4.658091 18 H 2.141152 3.452262 4.600587 4.919216 4.923640 19 H 2.137890 2.702933 4.045060 4.878735 5.613848 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.306715 2.458439 0.000000 14 C 4.657182 5.304474 4.572681 0.000000 15 H 5.612364 5.935689 4.763828 1.080180 0.000000 16 H 4.922791 6.002322 5.560321 1.080295 1.800822 17 C 2.636182 4.573061 5.304872 2.941367 4.021437 18 H 3.716738 5.560710 6.002440 2.698944 3.721841 19 H 2.437150 4.766092 5.937493 4.021585 5.101622 16 17 18 19 16 H 0.000000 17 C 2.699307 0.000000 18 H 2.080229 1.080582 0.000000 19 H 3.722021 1.080270 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838089 0.7195638 0.6696135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 1 1 S 1S 0.63514 0.00094 -0.00405 0.00173 -0.00085 2 1PX 0.05472 -0.09935 0.00616 -0.00123 -0.00239 3 1PY -0.10310 -0.42736 -0.00026 -0.00010 -0.00266 4 1PZ -0.16986 0.22903 0.00889 0.00239 -0.00213 5 1D 0 -0.01441 -0.05050 -0.00026 -0.00029 -0.00056 6 1D+1 -0.02632 0.02175 0.00068 0.00012 -0.00007 7 1D-1 -0.07705 0.03640 0.00137 0.00014 0.00022 8 1D+2 -0.08039 -0.03721 0.00106 -0.00038 -0.00050 9 1D-2 0.03483 -0.00929 -0.00053 0.00018 0.00018 10 2 O 1S 0.45052 -0.58430 -0.01101 -0.00253 -0.00300 11 1PX -0.06793 0.05403 0.00350 0.00005 0.00058 12 1PY -0.18504 0.09801 0.00324 0.00079 0.00036 13 1PZ 0.16957 -0.14057 -0.00127 0.00036 -0.00076 14 3 O 1S 0.44890 0.58552 -0.00263 0.00347 0.00584 15 1PX 0.03331 0.01064 0.00172 -0.00076 -0.00117 16 1PY 0.24939 0.17999 -0.00140 0.00127 0.00101 17 1PZ -0.06367 -0.00824 0.00209 0.00003 -0.00147 18 4 C 1S 0.00338 -0.00534 0.34744 0.12958 0.38235 19 1PX -0.00137 0.00172 -0.04700 -0.09408 0.01374 20 1PY -0.00139 0.00058 -0.06680 0.11802 -0.03231 21 1PZ 0.00047 -0.00060 0.08565 0.10954 -0.01148 22 5 C 1S 0.00469 -0.00338 0.38869 -0.30510 0.30415 23 1PX -0.00237 0.00076 -0.04048 -0.06641 0.08177 24 1PY -0.00025 -0.00158 0.01819 0.15873 0.11534 25 1PZ 0.00030 0.00033 0.05296 0.05946 -0.14586 26 6 C 1S 0.00569 0.00053 0.39208 -0.30158 -0.30360 27 1PX -0.00222 -0.00114 -0.00401 -0.07920 0.08640 28 1PY 0.00084 -0.00194 0.06723 0.14234 0.11095 29 1PZ -0.00151 0.00050 -0.01136 0.08617 -0.14904 30 7 C 1S 0.00440 -0.00017 0.35448 0.14073 -0.37599 31 1PX -0.00049 -0.00068 0.04813 -0.05005 -0.01433 32 1PY 0.00004 -0.00194 0.06263 0.18042 0.03402 33 1PZ -0.00254 0.00016 -0.08868 0.03091 0.01608 34 8 C 1S 0.00315 -0.00307 0.33849 0.37255 -0.16793 35 1PX 0.00002 -0.00056 0.06436 0.03431 0.01682 36 1PY -0.00135 -0.00049 -0.07219 0.00726 0.13585 37 1PZ -0.00158 0.00154 -0.08006 -0.05438 -0.05633 38 9 C 1S 0.00286 -0.00513 0.33346 0.36338 0.18081 39 1PX -0.00033 0.00024 0.02652 -0.01506 0.08286 40 1PY -0.00170 0.00158 -0.12204 -0.05669 -0.00682 41 1PZ -0.00054 0.00110 -0.00943 0.03606 -0.12038 42 10 H 1S 0.00098 -0.00191 0.10788 0.02865 0.17485 43 11 H 1S 0.00155 0.00079 0.11115 0.03335 -0.17455 44 12 H 1S 0.00081 -0.00092 0.10029 0.14480 -0.06808 45 13 H 1S 0.00072 -0.00175 0.09797 0.14018 0.07228 46 14 C 1S 0.00172 -0.00138 0.18628 -0.33610 0.30354 47 1PX -0.00117 0.00062 -0.06111 0.06356 -0.04866 48 1PY 0.00026 -0.00069 0.03840 -0.00856 0.08674 49 1PZ 0.00067 -0.00040 0.07840 -0.08869 0.04899 50 15 H 1S 0.00052 -0.00062 0.06169 -0.11424 0.13771 51 16 H 1S 0.00070 -0.00026 0.06698 -0.14960 0.08921 52 17 C 1S 0.00249 0.00183 0.18886 -0.33443 -0.30809 53 1PX -0.00093 -0.00080 -0.00892 -0.01042 0.03949 54 1PY 0.00155 0.00038 0.10681 -0.10193 -0.09670 55 1PZ -0.00063 -0.00007 -0.00977 0.03636 -0.03752 56 18 H 1S 0.00093 0.00062 0.06758 -0.14923 -0.09126 57 19 H 1S 0.00092 0.00101 0.06277 -0.11326 -0.13942 6 7 8 9 10 O O O O O Eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 1 1 S 1S 0.00115 -0.00199 -0.00398 -0.51942 -0.00595 2 1PX -0.00018 -0.00382 -0.00221 0.01886 0.00141 3 1PY 0.00072 -0.00031 -0.00011 -0.03409 -0.00043 4 1PZ 0.00129 -0.00259 -0.00028 -0.05554 0.00089 5 1D 0 0.00014 0.00003 0.00015 -0.00169 0.00003 6 1D+1 0.00004 -0.00012 -0.00012 -0.00504 0.00005 7 1D-1 0.00001 -0.00023 -0.00040 -0.01220 -0.00027 8 1D+2 0.00004 -0.00047 -0.00031 -0.01412 -0.00010 9 1D-2 0.00005 0.00007 0.00011 0.00572 -0.00005 10 2 O 1S -0.00009 0.00263 0.00606 0.52066 0.00694 11 1PX -0.00049 -0.00196 0.00026 0.08682 0.00118 12 1PY -0.00029 0.00016 0.00198 0.17925 0.00281 13 1PZ 0.00011 -0.00126 -0.00204 -0.22677 -0.00279 14 3 O 1S -0.00086 0.00321 0.00403 0.52098 0.00520 15 1PX -0.00061 -0.00114 -0.00073 -0.02452 0.00038 16 1PY 0.00044 -0.00085 -0.00201 -0.29950 -0.00317 17 1PZ 0.00010 -0.00078 0.00107 0.03016 0.00135 18 4 C 1S -0.28347 -0.21023 0.27504 0.00058 -0.14568 19 1PX 0.08509 -0.05741 0.06834 0.00309 -0.12260 20 1PY -0.15153 0.13589 0.14488 -0.00394 0.22542 21 1PZ -0.08702 0.05187 -0.13580 0.00046 0.12520 22 5 C 1S 0.14645 -0.16436 -0.22530 0.00611 -0.19660 23 1PX 0.10940 0.12881 0.11562 0.00108 0.02319 24 1PY -0.08550 -0.16475 0.19671 0.00121 -0.19771 25 1PZ -0.13547 -0.14547 -0.21265 0.00416 0.01792 26 6 C 1S -0.14580 -0.16491 -0.22667 0.00250 0.19487 27 1PX -0.02254 0.06918 -0.14102 0.00661 -0.10984 28 1PY 0.18816 -0.24369 -0.14116 0.00162 0.07623 29 1PZ -0.00494 -0.04760 0.23955 -0.00040 0.14731 30 7 C 1S 0.27971 -0.21404 0.27385 -0.00029 0.14190 31 1PX -0.07172 -0.06754 -0.10098 0.00441 0.10637 32 1PY 0.16705 0.12487 -0.08354 0.00400 -0.24567 33 1PZ 0.06657 0.07110 0.16900 0.00321 -0.10026 34 8 C 1S 0.28535 0.28636 -0.09317 0.00486 -0.23617 35 1PX -0.04981 -0.02696 -0.03968 0.00278 0.09432 36 1PY -0.16317 0.22716 -0.19935 0.00082 0.01003 37 1PZ 0.11248 -0.01571 0.10744 0.00403 -0.14304 38 9 C 1S -0.29238 0.28340 -0.08730 -0.00242 0.24231 39 1PX -0.10544 -0.12721 0.12697 0.00119 0.02130 40 1PY -0.04139 0.08933 0.02358 -0.00157 0.14875 41 1PZ 0.16650 0.16620 -0.19307 0.00366 -0.06921 42 10 H 1S -0.11517 -0.08606 0.24814 -0.00043 -0.08025 43 11 H 1S 0.11526 -0.08855 0.25080 -0.00146 0.07767 44 12 H 1S 0.14131 0.19550 -0.04441 0.00304 -0.19625 45 13 H 1S -0.14272 0.19176 -0.04038 -0.00220 0.19740 46 14 C 1S 0.35246 0.29315 0.17339 -0.00589 0.25790 47 1PX -0.01933 0.04734 0.09753 -0.00190 0.11605 48 1PY 0.02550 -0.08471 0.04912 0.00207 -0.14189 49 1PZ 0.02211 -0.04796 -0.15222 0.00461 -0.13116 50 15 H 1S 0.15600 0.14093 0.18664 -0.00464 0.16599 51 16 H 1S 0.13992 0.19790 0.07835 -0.00443 0.21314 52 17 C 1S -0.34681 0.29774 0.17199 0.00037 -0.25617 53 1PX 0.01109 0.03919 -0.05156 0.00243 -0.05487 54 1PY -0.03652 -0.09493 -0.14545 0.00098 0.21352 55 1PZ -0.00811 -0.03691 0.10682 0.00008 0.03740 56 18 H 1S -0.13665 0.20017 0.07754 0.00031 -0.21106 57 19 H 1S -0.15371 0.14321 0.18623 -0.00064 -0.16542 11 12 13 14 15 O O O O O Eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 1 1 S 1S 0.00107 0.00013 -0.00029 -0.00062 0.12059 2 1PX -0.00564 0.00411 0.00178 0.57629 -0.15350 3 1PY -0.00176 0.00090 -0.00101 -0.02454 0.27923 4 1PZ -0.00274 0.00310 -0.00080 0.20475 0.45534 5 1D 0 0.00025 -0.00011 -0.00016 -0.02098 -0.04087 6 1D+1 0.00006 -0.00013 -0.00007 -0.03169 0.00433 7 1D-1 -0.00008 -0.00034 0.00039 -0.00669 -0.09505 8 1D+2 -0.00023 0.00008 0.00009 0.00879 -0.04454 9 1D-2 -0.00002 -0.00010 -0.00005 -0.02161 0.03696 10 2 O 1S 0.00004 0.00038 -0.00022 0.00135 0.08744 11 1PX -0.00380 0.00324 0.00213 0.52084 -0.09459 12 1PY -0.00091 0.00076 -0.00060 -0.02081 0.46440 13 1PZ -0.00240 0.00176 -0.00039 0.18436 0.31160 14 3 O 1S -0.00308 0.00075 -0.00044 0.00086 0.08622 15 1PX -0.00305 0.00330 0.00125 0.52117 -0.19027 16 1PY 0.00308 -0.00077 0.00041 -0.02257 0.05609 17 1PZ -0.00182 0.00348 -0.00170 0.18602 0.53314 18 4 C 1S 0.01093 -0.06930 0.17602 -0.00235 0.00008 19 1PX 0.13973 0.07775 0.09508 -0.02448 -0.01077 20 1PY 0.09686 -0.28773 0.10247 -0.00179 -0.00074 21 1PZ -0.22936 -0.04155 -0.16911 -0.02371 -0.00978 22 5 C 1S 0.10067 0.02314 -0.21363 -0.00177 0.00009 23 1PX 0.08789 0.03890 -0.09686 -0.03443 -0.00923 24 1PY -0.06495 0.28413 0.07640 -0.00748 -0.00276 25 1PZ -0.11266 -0.12287 0.11517 -0.02136 -0.00563 26 6 C 1S 0.10136 0.02623 0.21247 -0.00497 -0.00015 27 1PX 0.01967 -0.17751 0.02108 -0.03885 -0.01228 28 1PY -0.15822 -0.00099 -0.16709 -0.00174 -0.00208 29 1PZ 0.00862 0.25749 -0.00315 -0.03007 -0.01059 30 7 C 1S 0.00812 -0.07259 -0.17212 -0.00308 -0.00339 31 1PX -0.08777 0.15345 0.07739 -0.03534 -0.01931 32 1PY -0.21413 -0.18171 0.14056 -0.00730 -0.00314 33 1PZ 0.18453 -0.18894 -0.15281 -0.01983 -0.01317 34 8 C 1S 0.02833 0.03319 0.18333 -0.00259 -0.00139 35 1PX -0.19876 0.07755 -0.09332 -0.03299 -0.02013 36 1PY 0.22165 0.26228 0.07023 -0.00163 -0.00166 37 1PZ 0.24540 -0.18113 0.12083 -0.01369 -0.01120 38 9 C 1S 0.03048 0.02513 -0.18720 -0.00189 -0.00196 39 1PX -0.08304 -0.17045 0.02965 -0.02723 -0.01457 40 1PY 0.36672 -0.07674 -0.16199 0.00560 -0.00135 41 1PZ 0.03379 0.27110 -0.00427 -0.01759 -0.01029 42 10 H 1S 0.18358 -0.08513 0.24331 0.00415 0.00202 43 11 H 1S 0.18924 -0.09221 -0.24392 0.00173 -0.00109 44 12 H 1S 0.26779 -0.00671 0.20882 0.00416 0.00138 45 13 H 1S 0.26201 -0.01476 -0.20772 0.00645 0.00016 46 14 C 1S -0.08944 0.03358 0.03481 -0.00088 0.00004 47 1PX -0.14371 0.04590 0.20959 -0.01755 -0.00465 48 1PY 0.16193 0.30871 -0.08671 -0.00667 -0.00261 49 1PZ 0.16695 -0.14022 -0.28358 -0.01259 -0.00232 50 15 H 1S -0.10282 0.19875 0.19125 -0.00119 -0.00111 51 16 H 1S -0.18239 -0.17666 0.11432 0.00243 0.00113 52 17 C 1S -0.09142 0.03309 -0.03469 -0.00216 -0.00023 53 1PX -0.06113 -0.19287 0.00059 -0.02171 -0.00660 54 1PY 0.26808 -0.00268 0.35403 -0.00969 -0.00080 55 1PZ 0.03595 0.28180 -0.07752 -0.01824 -0.00593 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37 38 39 40 V V V V V Eigenvalues -- 0.11306 0.13991 0.14255 0.15367 0.16714 1 1 S 1S 0.00004 0.00004 0.00005 0.00001 0.00004 2 1PX 0.15288 0.00013 0.00008 0.00009 0.00008 3 1PY 0.65626 -0.00090 0.00074 -0.00018 -0.00037 4 1PZ -0.35112 0.00118 -0.00002 -0.00002 0.00034 5 1D 0 -0.18830 0.00037 -0.00019 0.00009 0.00016 6 1D+1 0.08451 -0.00024 0.00002 0.00002 -0.00008 7 1D-1 0.13613 -0.00028 0.00009 0.00004 -0.00012 8 1D+2 -0.14082 0.00020 -0.00015 0.00007 0.00007 9 1D-2 -0.04049 0.00009 -0.00008 0.00008 0.00003 10 2 O 1S -0.19682 0.00035 -0.00013 0.00003 0.00009 11 1PX 0.11989 -0.00041 0.00016 0.00000 -0.00017 12 1PY 0.09123 -0.00032 -0.00004 0.00002 -0.00006 13 1PZ -0.32938 0.00041 -0.00028 0.00005 0.00013 14 3 O 1S 0.19702 -0.00027 0.00020 -0.00005 -0.00010 15 1PX -0.01739 -0.00013 0.00012 -0.00012 -0.00003 16 1PY 0.34993 -0.00054 0.00033 -0.00009 -0.00019 17 1PZ 0.09212 -0.00036 -0.00001 -0.00004 -0.00005 18 4 C 1S -0.00108 0.04654 -0.17508 -0.12298 -0.16358 19 1PX 0.00184 -0.05032 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Eigenvalues -- 0.18830 0.19675 0.19810 0.21134 0.21482 1 1 S 1S -0.00006 0.00025 -0.00104 -0.00005 -0.00036 2 1PX -0.00025 0.00052 -0.00227 0.00002 -0.00062 3 1PY -0.00015 0.00062 -0.00138 0.00023 -0.00015 4 1PZ -0.00007 0.00035 -0.00124 0.00016 -0.00077 5 1D 0 -0.00005 -0.00018 0.00029 -0.00008 0.00020 6 1D+1 0.00004 -0.00018 0.00068 0.00007 0.00036 7 1D-1 -0.00007 0.00015 -0.00044 0.00000 0.00000 8 1D+2 0.00016 -0.00018 0.00056 0.00000 -0.00003 9 1D-2 0.00000 -0.00013 0.00046 0.00010 0.00015 10 2 O 1S 0.00004 -0.00008 0.00019 0.00000 -0.00007 11 1PX 0.00004 0.00005 -0.00012 0.00002 0.00006 12 1PY 0.00002 -0.00001 -0.00026 -0.00013 -0.00004 13 1PZ 0.00009 -0.00025 0.00048 -0.00010 0.00007 14 3 O 1S -0.00003 0.00012 -0.00025 0.00002 0.00000 15 1PX 0.00012 -0.00013 0.00041 -0.00015 0.00011 16 1PY -0.00002 0.00015 -0.00023 0.00009 0.00005 17 1PZ 0.00008 -0.00010 0.00003 -0.00022 0.00001 18 4 C 1S 0.26135 0.26093 -0.09316 0.10274 -0.07057 19 1PX -0.16591 -0.13236 -0.06213 -0.08492 -0.15007 20 1PY -0.02371 0.12844 -0.05968 0.08177 -0.04733 21 1PZ 0.25330 0.16402 0.11064 0.10549 0.23609 22 5 C 1S -0.16123 -0.18275 -0.25602 0.17356 0.15912 23 1PX -0.04703 -0.08723 -0.16624 0.13216 0.11425 24 1PY -0.06649 0.11875 0.12110 -0.12142 -0.07736 25 1PZ 0.08142 0.09645 0.20554 -0.16202 -0.14675 26 6 C 1S -0.20132 0.24377 -0.13494 -0.23573 0.11344 27 1PX 0.04423 0.06812 -0.00972 -0.04061 0.00556 28 1PY 0.07506 -0.26054 0.17377 0.29912 -0.17451 29 1PZ -0.08200 -0.04221 -0.01887 -0.00578 0.03132 30 7 C 1S 0.31008 -0.15169 -0.22597 -0.13872 -0.18056 31 1PX 0.05214 0.03054 0.06747 0.05038 0.11978 32 1PY 0.30915 -0.22364 -0.01202 -0.21572 0.26439 33 1PZ -0.14635 0.00250 -0.10355 -0.02830 -0.24604 34 8 C 1S -0.20917 0.37189 -0.06505 0.32808 -0.07387 35 1PX -0.11291 0.00645 0.13330 -0.07096 -0.03224 36 1PY 0.37879 -0.07759 -0.19560 -0.03452 0.02952 37 1PZ 0.07415 0.01849 -0.15300 0.12196 0.04135 38 9 C 1S -0.14135 -0.30727 -0.20327 -0.25794 -0.06699 39 1PX -0.18683 -0.10256 0.02817 -0.01456 -0.05907 40 1PY 0.22074 0.18823 -0.17568 -0.08620 0.02797 41 1PZ 0.21998 0.10114 0.00174 0.04097 0.07974 42 10 H 1S 0.06478 -0.10885 0.20724 -0.01382 0.29178 43 11 H 1S 0.05285 0.01650 0.26732 0.03019 0.46242 44 12 H 1S -0.13183 -0.26886 0.30187 -0.33246 -0.00636 45 13 H 1S -0.14761 0.05464 0.33165 0.27058 0.01005 46 14 C 1S 0.10638 0.14288 0.16233 -0.09316 -0.10523 47 1PX -0.08318 -0.12195 -0.21023 0.15524 0.14853 48 1PY -0.03704 0.09461 0.15281 -0.14877 0.06405 49 1PZ 0.13019 0.15243 0.26770 -0.18687 -0.22989 50 15 H 1S 0.08161 0.00145 0.06126 -0.03338 -0.18199 51 16 H 1S -0.10934 0.01943 0.07077 -0.11959 0.09850 52 17 C 1S 0.13198 -0.18174 0.07405 0.12143 -0.08667 53 1PX 0.03779 0.05259 -0.02445 -0.03395 -0.11106 54 1PY 0.15982 -0.32768 0.21952 0.36117 -0.18105 55 1PZ -0.08820 -0.01058 -0.01056 -0.02313 0.19876 56 18 H 1S -0.11054 -0.07115 0.05596 0.10301 0.16071 57 19 H 1S 0.07926 -0.00305 0.04693 0.08847 -0.22964 46 47 48 49 50 V V V V V Eigenvalues -- 0.21774 0.21930 0.22186 0.22397 0.22759 1 1 S 1S 0.00017 0.00009 0.00011 -0.00004 -0.00021 2 1PX 0.00018 -0.00015 0.00004 -0.00006 0.00001 3 1PY -0.00005 -0.00048 -0.00103 0.00031 0.00061 4 1PZ 0.00043 0.00073 0.00000 0.00023 -0.00075 5 1D 0 -0.00010 0.00033 0.00059 -0.00020 -0.00040 6 1D+1 -0.00031 -0.00025 -0.00015 -0.00004 0.00033 7 1D-1 -0.00004 -0.00052 0.00004 -0.00021 0.00054 8 1D+2 0.00008 0.00004 0.00022 -0.00020 -0.00023 9 1D-2 -0.00005 -0.00004 0.00001 0.00009 0.00026 10 2 O 1S 0.00006 0.00007 0.00014 -0.00006 -0.00010 11 1PX -0.00007 -0.00052 -0.00005 -0.00019 0.00046 12 1PY -0.00002 -0.00031 -0.00003 -0.00011 0.00014 13 1PZ -0.00004 -0.00005 0.00023 -0.00014 -0.00007 14 3 O 1S -0.00003 -0.00015 -0.00017 0.00000 0.00011 15 1PX -0.00008 0.00012 0.00038 -0.00024 -0.00028 16 1PY -0.00006 -0.00026 -0.00035 0.00009 0.00037 17 1PZ 0.00010 -0.00014 0.00033 -0.00023 -0.00010 18 4 C 1S 0.17147 -0.32454 0.08915 -0.06805 0.21927 19 1PX 0.00274 -0.03886 -0.13766 -0.14399 0.05880 20 1PY -0.00679 -0.15228 0.14209 -0.23161 0.08950 21 1PZ -0.00377 0.09971 0.16793 0.27512 -0.11246 22 5 C 1S -0.09921 0.01687 0.11836 -0.04411 0.10399 23 1PX -0.01158 -0.03453 0.06438 0.06534 -0.04045 24 1PY -0.11759 0.04779 0.02554 -0.08037 -0.20530 25 1PZ 0.04654 0.03797 -0.09973 -0.07661 0.11062 26 6 C 1S -0.09113 0.03603 0.11905 0.01192 -0.06813 27 1PX 0.08044 -0.00461 -0.04609 -0.01287 -0.13262 28 1PY 0.00541 -0.10177 0.02753 0.08164 -0.06619 29 1PZ -0.12254 0.02828 0.06354 0.00029 0.20695 30 7 C 1S 0.26505 0.17204 0.08214 -0.05312 -0.15272 31 1PX -0.04376 -0.04479 -0.14658 -0.06284 0.02716 32 1PY -0.07882 0.04350 0.02345 -0.19987 0.10241 33 1PZ 0.09007 0.05948 0.21587 0.14101 -0.06630 34 8 C 1S -0.04902 0.08973 -0.17373 0.12486 -0.08501 35 1PX 0.01930 -0.09688 0.17377 0.13961 0.01954 36 1PY 0.10764 0.27294 -0.02003 -0.15025 -0.10381 37 1PZ -0.05734 0.07998 -0.25924 -0.17049 -0.00530 38 9 C 1S -0.13757 -0.06706 -0.30226 0.04592 0.02076 39 1PX -0.01688 0.15988 -0.06540 -0.03825 -0.07670 40 1PY -0.03625 -0.21345 -0.03264 0.41348 0.02210 41 1PZ 0.03454 -0.18507 0.10536 -0.04922 0.10953 42 10 H 1S -0.12388 0.37994 0.03700 0.37743 -0.26970 43 11 H 1S -0.29578 -0.15094 -0.22232 -0.17151 0.18309 44 12 H 1S 0.03291 -0.26239 0.34444 0.13854 0.10465 45 13 H 1S 0.12645 0.25025 0.21900 -0.37904 -0.04121 46 14 C 1S -0.03684 -0.00369 0.16847 -0.04992 0.01064 47 1PX -0.00479 0.00081 0.16151 0.02887 0.08107 48 1PY 0.41376 0.19347 -0.13957 0.04348 0.27913 49 1PZ -0.09538 -0.04904 -0.19978 -0.05139 -0.18697 50 15 H 1S -0.25427 -0.15127 -0.23791 -0.04286 -0.28671 51 16 H 1S 0.38382 0.20138 -0.25750 0.05094 0.22110 52 17 C 1S -0.03972 -0.01840 0.13713 -0.16033 -0.13457 53 1PX -0.20404 0.16381 0.06400 0.01969 0.19496 54 1PY 0.10187 -0.09527 -0.16173 0.17453 0.10047 55 1PZ 0.27966 -0.22072 -0.06266 -0.06197 -0.30428 56 18 H 1S 0.32959 -0.26957 -0.21591 0.14209 -0.14810 57 19 H 1S -0.18685 0.19386 -0.09969 0.24878 0.40630 51 52 53 54 55 V V V V V Eigenvalues -- 0.22830 0.23975 0.30626 0.31412 0.31741 1 1 S 1S -0.00011 0.00006 -0.12705 -0.00056 -0.08482 2 1PX -0.00021 -0.00001 -0.00017 -0.03402 -0.01382 3 1PY 0.00018 -0.00047 0.00372 0.00165 0.02803 4 1PZ -0.00010 0.00023 0.00696 -0.01202 0.04656 5 1D 0 -0.00012 0.00042 0.34676 0.50996 -0.32670 6 1D+1 -0.00011 -0.00009 -0.14967 0.64232 0.57612 7 1D-1 0.00001 -0.00014 0.74561 0.17343 -0.08461 8 1D+2 -0.00041 0.00027 0.25600 -0.26234 0.70345 9 1D-2 0.00024 -0.00035 -0.30740 0.46884 -0.01036 10 2 O 1S -0.00006 0.00011 0.07645 0.00032 0.05624 11 1PX -0.00006 -0.00009 -0.08223 0.05595 -0.03597 12 1PY -0.00009 0.00007 -0.04890 0.00115 -0.09949 13 1PZ -0.00017 0.00025 0.21812 0.02399 0.10051 14 3 O 1S -0.00004 -0.00001 0.07657 0.00046 0.05620 15 1PX -0.00024 0.00036 -0.01752 0.05499 0.01961 16 1PY 0.00012 -0.00024 0.22714 -0.00049 0.14159 17 1PZ -0.00012 0.00016 0.06964 0.02461 -0.02916 18 4 C 1S 0.04494 0.09973 -0.00012 0.00008 0.00004 19 1PX -0.07122 -0.03682 -0.00023 0.00020 0.00005 20 1PY 0.13766 -0.03492 -0.00018 -0.00001 0.00015 21 1PZ 0.06937 0.06312 -0.00005 -0.00001 -0.00008 22 5 C 1S 0.12929 0.00761 -0.00001 0.00002 0.00014 23 1PX 0.10270 0.10923 -0.00023 -0.00026 0.00054 24 1PY 0.03582 -0.12784 0.00003 -0.00009 0.00004 25 1PZ -0.15617 -0.12868 -0.00007 -0.00019 -0.00005 26 6 C 1S 0.14047 -0.00197 0.00007 0.00015 0.00008 27 1PX 0.00402 -0.04786 -0.00028 -0.00003 0.00103 28 1PY -0.14782 0.19445 -0.00001 -0.00008 -0.00028 29 1PZ 0.02382 0.03081 -0.00024 -0.00027 0.00064 30 7 C 1S 0.09409 -0.09494 0.00008 0.00022 0.00011 31 1PX -0.05246 -0.02977 -0.00005 0.00051 0.00030 32 1PY 0.12310 -0.04487 -0.00008 -0.00014 0.00000 33 1PZ 0.05242 0.05252 -0.00011 0.00070 0.00072 34 8 C 1S -0.14394 0.03652 0.00009 0.00015 0.00001 35 1PX 0.03724 0.04476 0.00001 0.00013 -0.00002 36 1PY 0.08283 -0.07971 0.00004 0.00027 0.00020 37 1PZ -0.07913 -0.04647 0.00004 0.00037 0.00013 38 9 C 1S -0.18766 -0.04072 0.00004 0.00012 0.00002 39 1PX -0.03040 -0.04133 0.00004 0.00012 0.00007 40 1PY -0.12579 0.09295 -0.00003 0.00021 0.00013 41 1PZ 0.07743 0.03759 -0.00008 0.00002 0.00004 42 10 H 1S -0.04094 -0.01521 0.00029 -0.00016 -0.00008 43 11 H 1S -0.06707 0.01565 -0.00004 -0.00056 -0.00043 44 12 H 1S 0.11725 0.04658 -0.00011 -0.00039 -0.00017 45 13 H 1S 0.21812 -0.04819 0.00001 -0.00024 -0.00009 46 14 C 1S -0.39133 -0.40762 -0.00001 -0.00006 -0.00017 47 1PX -0.05708 -0.06894 -0.00006 0.00000 -0.00002 48 1PY -0.14177 0.12825 0.00003 0.00003 -0.00013 49 1PZ 0.11899 0.06968 0.00009 0.00005 -0.00022 50 15 H 1S 0.44093 0.26950 0.00009 0.00005 0.00003 51 16 H 1S 0.13630 0.41819 0.00005 0.00008 -0.00001 52 17 C 1S -0.36536 0.39078 -0.00017 0.00000 -0.00016 53 1PX 0.02328 0.05800 -0.00012 0.00001 -0.00026 54 1PY 0.04196 -0.13957 0.00015 -0.00009 -0.00033 55 1PZ -0.03875 -0.06111 -0.00008 0.00007 -0.00019 56 18 H 1S 0.21748 -0.40985 0.00023 0.00000 -0.00003 57 19 H 1S 0.30921 -0.25625 0.00027 -0.00011 0.00003 56 57 V V Eigenvalues -- 0.32912 0.35496 1 1 S 1S 0.00000 0.00025 2 1PX 0.00048 0.03792 3 1PY 0.00145 0.16224 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.98318 42 10 H 1S 0.00000 0.84628 43 11 H 1S 0.00000 0.00000 0.84736 44 12 H 1S 0.00000 0.00000 0.00000 0.85395 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.85091 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 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1S 0.00000 0.84191 Gross orbital populations: 1 1 1 S 1S 1.90175 2 1PX 0.76739 3 1PY 0.80403 4 1PZ 0.84966 5 1D 0 0.06408 6 1D+1 0.03157 7 1D-1 0.19579 8 1D+2 0.15396 9 1D-2 0.09112 10 2 O 1S 1.86932 11 1PX 1.57819 12 1PY 1.51602 13 1PZ 1.60578 14 3 O 1S 1.86934 15 1PX 1.58090 16 1PY 1.49209 17 1PZ 1.62978 18 4 C 1S 1.11467 19 1PX 1.00322 20 1PY 1.00157 21 1PZ 1.03277 22 5 C 1S 1.08958 23 1PX 0.96085 24 1PY 0.94799 25 1PZ 0.95458 26 6 C 1S 1.08915 27 1PX 0.96265 28 1PY 0.95435 29 1PZ 0.95421 30 7 C 1S 1.11439 31 1PX 1.01502 32 1PY 1.00921 33 1PZ 1.03887 34 8 C 1S 1.10770 35 1PX 1.01534 36 1PY 0.99678 37 1PZ 1.02281 38 9 C 1S 1.10673 39 1PX 0.99989 40 1PY 1.06250 41 1PZ 0.98318 42 10 H 1S 0.84628 43 11 H 1S 0.84736 44 12 H 1S 0.85395 45 13 H 1S 0.85091 46 14 C 1S 1.12463 47 1PX 1.03794 48 1PY 1.13511 49 1PZ 1.05499 50 15 H 1S 0.84181 51 16 H 1S 0.84159 52 17 C 1S 1.12503 53 1PX 1.06645 54 1PY 1.03745 55 1PZ 1.11470 56 18 H 1S 0.84110 57 19 H 1S 0.84191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.859348 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.569307 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572100 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152243 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.953013 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.960367 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.177492 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142629 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.152299 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847357 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853949 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850905 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.352667 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841812 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841589 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343638 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841097 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841909 Mulliken charges: 1 1 S 1.140652 2 O -0.569307 3 O -0.572100 4 C -0.152243 5 C 0.046987 6 C 0.039633 7 C -0.177492 8 C -0.142629 9 C -0.152299 10 H 0.153721 11 H 0.152643 12 H 0.146051 13 H 0.149095 14 C -0.352667 15 H 0.158188 16 H 0.158411 17 C -0.343638 18 H 0.158903 19 H 0.158091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.140652 2 O -0.569307 3 O -0.572100 4 C 0.001478 5 C 0.046987 6 C 0.039633 7 C -0.024849 8 C 0.003422 9 C -0.003204 14 C -0.036067 17 C -0.026644 APT charges: 1 1 S 1.140652 2 O -0.569307 3 O -0.572100 4 C -0.152243 5 C 0.046987 6 C 0.039633 7 C -0.177492 8 C -0.142629 9 C -0.152299 10 H 0.153721 11 H 0.152643 12 H 0.146051 13 H 0.149095 14 C -0.352667 15 H 0.158188 16 H 0.158411 17 C -0.343638 18 H 0.158903 19 H 0.158091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.140652 2 O -0.569307 3 O -0.572100 4 C 0.001478 5 C 0.046987 6 C 0.039633 7 C -0.024849 8 C 0.003422 9 C -0.003204 14 C -0.036067 17 C -0.026644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3212 Y= 0.2595 Z= 1.5566 Tot= 1.6104 N-N= 3.274918709227D+02 E-N=-5.836299823664D+02 KE=-3.417618893673D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187908 -0.899729 2 O -1.119793 -0.876586 3 O -1.090160 -1.103833 4 O -1.012929 -1.021803 5 O -0.990339 -1.004535 6 O -0.903080 -0.909774 7 O -0.836451 -0.853252 8 O -0.767372 -0.773861 9 O -0.736357 -0.586300 10 O -0.719726 -0.733583 11 O -0.629022 -0.625485 12 O -0.605390 -0.577246 13 O -0.592132 -0.610783 14 O -0.560516 -0.382191 15 O -0.545371 -0.373202 16 O -0.540823 -0.361597 17 O -0.528257 -0.527286 18 O -0.524065 -0.498785 19 O -0.505717 -0.526074 20 O -0.493149 -0.492346 21 O -0.486860 -0.489545 22 O -0.448551 -0.444448 23 O -0.440727 -0.269323 24 O -0.440075 -0.265800 25 O -0.426805 -0.441141 26 O -0.400824 -0.421733 27 O -0.398450 -0.417479 28 O -0.352165 -0.240921 29 O -0.318910 -0.359453 30 V -0.028479 -0.310495 31 V -0.013744 -0.117881 32 V 0.015631 -0.079552 33 V 0.037317 -0.272106 34 V 0.038723 -0.272736 35 V 0.093915 -0.238466 36 V 0.113061 -0.000285 37 V 0.139910 -0.218287 38 V 0.142551 -0.214774 39 V 0.153671 -0.229817 40 V 0.167139 -0.199273 41 V 0.188301 -0.202731 42 V 0.196754 -0.214873 43 V 0.198096 -0.225311 44 V 0.211335 -0.207801 45 V 0.214818 -0.224046 46 V 0.217742 -0.238287 47 V 0.219299 -0.232123 48 V 0.221857 -0.222352 49 V 0.223975 -0.214900 50 V 0.227592 -0.220449 51 V 0.228300 -0.244621 52 V 0.239752 -0.242808 53 V 0.306257 -0.042660 54 V 0.314116 -0.115684 55 V 0.317409 -0.086633 56 V 0.329123 -0.092978 57 V 0.354962 -0.039781 Total kinetic energy from orbitals=-3.417618893673D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.954 -4.719 123.811 -33.551 -14.532 67.090 This type of calculation cannot be archived. ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:05:36 2018.