Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9144. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=180,calcall,phase=(15,17)) pm6 geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=180,44=3,57=2,71=1,101=15,102=17/1,23; 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=180,44=3,71=1,101=15,102=17/23(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=180,44=3,71=1,101=15,102=17/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51559 -1.17094 -0.23117 C -1.42788 -1.40189 0.54144 C -0.48966 -0.33515 0.88075 C -0.7627 0.99859 0.35238 C -1.93577 1.17365 -0.49843 C -2.77852 0.14904 -0.76697 H 0.90994 -1.62705 1.8712 H -3.21965 -1.9662 -0.47655 H -1.215 -2.39379 0.93901 C 0.67834 -0.62056 1.54628 C 0.12931 2.02193 0.52471 H -2.10981 2.17181 -0.90129 H -3.66151 0.27918 -1.38886 H 0.88663 2.04204 1.30079 S 2.06545 -0.27964 -0.28941 O 1.81694 -1.38211 -1.15883 O 1.7673 1.13224 -0.44905 H 0.05805 2.9496 -0.03012 H 1.24505 0.1295 2.08547 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 = 180 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515593 -1.170937 -0.231167 2 6 0 -1.427883 -1.401893 0.541439 3 6 0 -0.489662 -0.335152 0.880748 4 6 0 -0.762701 0.998594 0.352383 5 6 0 -1.935768 1.173652 -0.498428 6 6 0 -2.778518 0.149042 -0.766970 7 1 0 0.909938 -1.627054 1.871200 8 1 0 -3.219645 -1.966201 -0.476547 9 1 0 -1.214997 -2.393786 0.939005 10 6 0 0.678343 -0.620555 1.546282 11 6 0 0.129314 2.021930 0.524711 12 1 0 -2.109812 2.171810 -0.901294 13 1 0 -3.661505 0.279176 -1.388861 14 1 0 0.886629 2.042037 1.300787 15 16 0 2.065454 -0.279636 -0.289407 16 8 0 1.816935 -1.382108 -1.158834 17 8 0 1.767295 1.132235 -0.449053 18 1 0 0.058047 2.949596 -0.030123 19 1 0 1.245050 0.129501 2.085465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457496 1.460591 0.000000 4 C 2.849566 2.498109 1.460342 0.000000 5 C 2.429964 2.823597 2.503965 1.459661 0.000000 6 C 1.448640 2.437529 2.861517 2.457277 1.353576 7 H 4.045028 2.698957 2.146832 3.463893 4.642966 8 H 1.090113 2.136621 3.457655 3.938744 3.392270 9 H 2.134529 1.089601 2.183456 3.472310 3.913098 10 C 3.696413 2.460973 1.374273 2.474600 3.772744 11 C 4.214414 3.761344 2.462870 1.368431 2.455800 12 H 3.433320 3.913804 3.476409 2.182395 1.090372 13 H 2.180871 3.397222 3.948305 3.457247 2.138019 14 H 4.923941 4.218321 2.778783 2.169915 3.457917 15 S 4.667312 3.762070 2.810865 3.169263 4.262102 16 O 4.435759 3.663354 3.252138 3.821785 4.588118 17 O 4.867772 4.196670 3.002574 2.657262 3.703624 18 H 4.862390 4.633587 3.452425 2.150894 2.710827 19 H 4.604385 3.445831 2.162515 2.791050 4.228990 6 7 8 9 10 6 C 0.000000 7 H 4.870233 0.000000 8 H 2.180182 4.762394 0.000000 9 H 3.438157 2.443811 2.491030 0.000000 10 C 4.230048 1.082704 4.593137 2.664183 0.000000 11 C 3.692105 3.967051 5.303134 4.634367 2.885787 12 H 2.134666 5.589005 4.305261 5.003205 4.643462 13 H 1.087819 5.929570 2.463590 4.306865 5.315906 14 H 4.614364 3.713239 6.007194 4.921813 2.681986 15 S 4.886297 2.796243 5.550837 4.091453 2.325953 16 O 4.859647 3.172341 5.116035 3.823223 3.032162 17 O 4.661776 3.705713 5.871170 4.822198 2.870444 18 H 4.053658 5.028566 5.925168 5.577776 3.951683 19 H 4.932126 1.801026 5.557821 3.705830 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658879 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084539 3.720841 5.570225 0.000000 15 S 3.115868 4.880250 5.858253 3.050985 0.000000 16 O 4.155702 5.302452 5.729405 4.317404 1.425871 17 O 2.103035 4.039455 5.575197 2.159920 1.451815 18 H 1.083275 2.462418 4.776231 1.811500 3.811148 19 H 2.694830 4.934253 6.013953 2.098089 2.545677 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 4.809505 2.529789 0.000000 19 H 3.624568 2.775247 3.719896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574624 0.8107744 0.6888970 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753781831804 -2.212750248863 -0.436842320961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.698307819803 -2.649193837609 1.023171427663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925327077681 -0.633345492889 1.664372512087 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441296011278 1.887069177943 0.665907363885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.658071376804 2.217880855314 -0.941892416962 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250638075293 0.281648562298 -1.449363252139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.719533617906 -3.074686463416 3.536055539856 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.084247295115 -3.715581412206 -0.900543319448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.296011582278 -4.523599960736 1.774462287410 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 C10 Shell 10 SP 6 bf 28 - 31 1.281882494160 -1.172679000393 2.922049504211 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 C11 Shell 11 SP 6 bf 32 - 35 0.244368045148 3.820893959865 0.991560088913 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 H12 Shell 12 S 6 bf 36 - 36 -3.986966871876 4.104126112662 -1.703198825213 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 37 - 37 -6.919241684191 0.527566182874 -2.624566926646 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 H14 Shell 14 S 6 bf 38 - 38 1.675485991474 3.858890683219 2.458131187218 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 S15 Shell 15 SPD 6 bf 39 - 47 3.903142400073 -0.528435456896 -0.546899970940 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 O16 Shell 16 SP 6 bf 48 - 51 3.433509551255 -2.611805606070 -2.189878893476 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 O17 Shell 17 SP 6 bf 52 - 55 3.339703546018 2.139614068068 -0.848587189151 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 H18 Shell 18 S 6 bf 56 - 56 0.109692932836 5.573928642655 -0.056924220301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.352803521749 0.244721423935 3.940957709718 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0629239181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825042617E-02 A.U. after 22 cycles NFock= 21 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28017 -0.16937 0.37493 -0.15798 2 1PX 0.00948 0.07614 -0.03873 0.01536 -0.08769 3 1PY 0.00541 0.07247 -0.03901 0.06649 0.07888 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30297 -0.16234 0.15001 -0.36708 6 1PX 0.01454 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10459 -0.04557 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38044 -0.12683 -0.27199 -0.30996 10 1PX 0.03425 -0.03684 0.04713 -0.15043 -0.04022 11 1PY 0.00677 0.03570 0.01150 -0.08260 0.18563 12 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06059 13 4 C 1S 0.06817 0.38380 -0.10975 -0.27890 0.29209 14 1PX 0.02353 -0.01061 0.04869 -0.16611 -0.03748 15 1PY -0.01771 -0.05939 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08855 17 5 C 1S 0.02353 0.30723 -0.15149 0.14489 0.38239 18 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 19 1PY -0.00767 -0.09032 0.05329 -0.10975 0.01349 20 1PZ 0.00674 0.04647 -0.01385 -0.05438 0.01746 21 6 C 1S 0.01504 0.27692 -0.16404 0.36626 0.17673 22 1PX 0.00851 0.09259 -0.04630 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 25 7 H 1S 0.03501 0.05693 -0.01692 -0.10553 -0.14018 26 8 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06412 27 9 H 1S 0.01327 0.09188 -0.05034 0.03754 -0.16769 28 10 C 1S 0.09885 0.18262 -0.02670 -0.30869 -0.30687 29 1PX 0.00115 -0.08344 0.03500 0.07196 0.09603 30 1PY 0.01570 0.03645 0.01516 -0.05435 0.02753 31 1PZ -0.04585 -0.04854 0.01271 0.04141 0.04128 32 11 C 1S 0.04406 0.20568 -0.00366 -0.33846 0.31399 33 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 34 1PY -0.02947 -0.08543 0.00447 0.08566 -0.03170 35 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04008 36 12 H 1S 0.00664 0.09597 -0.04541 0.03482 0.17744 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 38 14 H 1S 0.02620 0.08192 0.01762 -0.15044 0.09583 39 15 S 1S 0.62512 -0.05900 0.05842 0.03921 -0.00587 40 1PX -0.12198 -0.02338 -0.01396 0.03445 0.01738 41 1PY 0.01081 0.16729 0.42120 0.08141 -0.00054 42 1PZ -0.18346 0.09981 0.09833 -0.05423 -0.04740 43 1D 0 -0.02559 -0.00853 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 45 1D-1 0.04961 -0.02977 -0.05369 -0.00610 0.00755 46 1D+2 -0.08189 0.00794 -0.02462 -0.01970 -0.00526 47 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 48 16 O 1S 0.47506 -0.28197 -0.47891 -0.02376 0.05897 49 1PX 0.02957 -0.02666 -0.03269 0.00838 0.00905 50 1PY 0.22481 -0.07529 -0.09054 0.00982 0.01409 51 1PZ 0.14906 -0.05983 -0.10116 -0.01354 -0.00149 52 17 O 1S 0.39513 0.16925 0.59364 0.15445 0.03065 53 1PX 0.02485 -0.01491 0.04288 0.05874 -0.02198 54 1PY -0.23578 -0.03174 -0.17857 -0.06509 0.01467 55 1PZ 0.00746 0.03343 0.04027 -0.03086 0.00264 56 18 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00801 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30188 0.27570 0.10343 -0.14673 0.19183 2 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 3 1PY -0.14293 0.05061 0.14544 0.10890 -0.12682 4 1PZ 0.09582 -0.12551 -0.13065 -0.02701 0.00519 5 2 C 1S 0.28026 -0.19862 -0.29883 0.04900 -0.12705 6 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18487 7 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 8 1PZ -0.08803 -0.06446 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01402 -0.04675 0.09432 11 1PY 0.01979 -0.00031 0.30596 -0.10000 0.13131 12 1PZ -0.08518 0.12751 -0.08086 0.02868 0.05402 13 4 C 1S 0.10889 -0.19990 0.21730 -0.14605 0.16046 14 1PX 0.13705 0.17437 0.10162 0.08221 -0.11979 15 1PY 0.14116 0.14449 -0.25720 -0.06326 0.03446 16 1PZ 0.04171 0.06553 0.14593 0.06735 -0.08918 17 5 C 1S -0.30084 -0.17143 -0.28633 -0.07349 0.10648 18 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 20 1PZ 0.07018 -0.08816 0.08590 -0.08115 0.10135 21 6 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06545 -0.05363 0.07108 23 1PY -0.20568 -0.15400 -0.22695 0.06318 -0.09169 24 1PZ 0.03406 -0.03767 0.02127 -0.05288 0.07415 25 7 H 1S -0.14841 0.15592 -0.17932 -0.06041 0.15027 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11609 -0.07447 -0.25268 0.02460 -0.06669 28 10 C 1S -0.33200 0.31789 -0.16510 -0.09025 0.23976 29 1PX 0.02960 0.09550 -0.07813 -0.16669 0.10618 30 1PY 0.00326 0.02338 0.14303 -0.01676 0.00501 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36728 0.27447 -0.15001 0.12078 -0.20912 33 1PX -0.01727 0.09133 -0.02568 0.14433 -0.10423 34 1PY -0.00273 0.05760 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02348 -0.07159 36 12 H 1S -0.12569 -0.06556 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 38 14 H 1S 0.15463 0.19283 -0.06937 0.12476 -0.16430 39 15 S 1S -0.04023 0.03297 -0.00695 -0.41635 -0.31013 40 1PX 0.01673 -0.03053 -0.00520 -0.01563 -0.02093 41 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00115 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.06568 -0.01845 -0.00129 0.40032 0.31365 49 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03586 50 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15212 51 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11187 52 17 O 1S 0.05731 -0.05197 -0.03152 0.41805 0.29725 53 1PX -0.03521 -0.04908 0.00430 -0.07433 -0.01832 54 1PY 0.03715 0.03395 -0.03244 0.25308 0.15718 55 1PZ 0.00896 0.05784 -0.01114 -0.02186 -0.04155 56 18 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18477 0.01429 -0.02107 2 1PX 0.25917 0.12189 -0.10274 -0.04043 -0.13820 3 1PY 0.22779 -0.24828 -0.12712 -0.01217 -0.11629 4 1PZ 0.11134 0.14846 -0.04242 0.07614 -0.02685 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00659 -0.00804 6 1PX -0.11175 -0.19916 -0.05140 -0.07878 0.04876 7 1PY 0.22486 -0.20048 0.18748 0.05287 -0.05403 8 1PZ -0.12769 -0.07264 -0.10222 0.08093 0.08922 9 3 C 1S -0.10236 -0.02696 0.20187 0.05863 0.02353 10 1PX -0.15140 0.08171 0.16006 -0.10872 -0.12600 11 1PY 0.05269 0.27299 -0.03031 0.07570 0.08706 12 1PZ -0.09881 -0.01193 0.05992 0.20844 -0.02678 13 4 C 1S -0.09190 -0.02706 -0.21227 -0.01082 0.06877 14 1PX -0.11643 0.17190 -0.10944 -0.11268 -0.09371 15 1PY -0.15451 -0.16601 -0.14001 0.01967 -0.13597 16 1PZ -0.02313 0.17011 -0.05930 0.21458 0.02851 17 5 C 1S -0.00557 0.08365 0.17286 0.01086 0.01849 18 1PX -0.00725 -0.23842 -0.00775 -0.08596 0.03999 19 1PY -0.27423 0.02785 0.20116 0.05547 0.01573 20 1PZ 0.07678 -0.16297 -0.07576 0.05893 0.05469 21 6 C 1S -0.03858 -0.03063 -0.19098 -0.01701 -0.01867 22 1PX 0.30359 0.01607 0.14047 -0.04010 -0.10125 23 1PY 0.00764 0.30611 -0.03166 0.03914 0.03067 24 1PZ 0.20128 -0.07350 0.09188 0.05559 -0.04725 25 7 H 1S 0.07796 -0.21223 -0.17339 -0.02488 0.06888 26 8 H 1S -0.25528 0.03184 0.21004 0.02028 0.12016 27 9 H 1S -0.17605 0.10698 -0.24343 -0.02849 0.06249 28 10 C 1S 0.06815 -0.05980 -0.02747 0.04064 -0.01656 29 1PX 0.25319 0.06637 -0.26016 -0.09832 0.07588 30 1PY 0.02639 0.32443 0.11957 0.11918 -0.06327 31 1PZ 0.14570 -0.02014 -0.21400 0.22732 0.09505 32 11 C 1S 0.06475 -0.05331 0.01708 0.04891 -0.03255 33 1PX 0.22167 0.17262 0.20518 -0.07224 0.13489 34 1PY 0.15026 -0.20803 0.29068 0.13076 -0.00040 35 1PZ 0.09526 0.21578 -0.00985 0.19772 0.06727 36 12 H 1S -0.18350 0.11601 0.24059 0.03696 -0.00012 37 13 H 1S -0.25328 0.02633 -0.21268 -0.00538 0.07159 38 14 H 1S 0.19353 0.16451 0.10399 0.08800 0.09187 39 15 S 1S 0.03071 -0.00736 0.01926 -0.00646 0.07335 40 1PX 0.00190 -0.06359 -0.04074 0.39726 0.22143 41 1PY -0.03499 0.00452 -0.02760 0.18215 -0.31000 42 1PZ 0.08730 0.08972 -0.00888 -0.21499 -0.00505 43 1D 0 0.00267 -0.00281 0.00171 0.01162 0.01557 44 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 45 1D-1 0.01245 0.01548 0.00857 -0.01635 0.06066 46 1D+2 0.00075 0.00395 0.00909 -0.03260 -0.01038 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.00681 0.05619 -0.05057 0.08528 -0.25815 49 1PX 0.00313 -0.04405 -0.01650 0.29477 0.30341 50 1PY -0.02291 -0.05166 0.05079 0.00583 0.20711 51 1PZ 0.04021 0.00127 0.03780 -0.26845 0.35893 52 17 O 1S 0.01548 -0.02771 0.00329 -0.09495 0.27031 53 1PX -0.02266 -0.07670 -0.04006 0.45798 0.05675 54 1PY 0.06262 -0.00537 0.04540 -0.12518 0.48182 55 1PZ 0.09596 0.13691 0.01596 -0.15940 -0.00978 56 18 H 1S 0.07236 -0.22057 0.18062 0.03609 -0.04287 57 19 H 1S 0.18854 0.14152 -0.11889 0.11848 0.02530 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03194 0.05395 -0.04951 0.00717 2 1PX -0.17866 0.23997 0.09813 0.12994 -0.09955 3 1PY -0.04144 0.11257 0.13239 0.02554 0.33997 4 1PZ -0.10191 0.12754 0.00215 0.02963 -0.01313 5 2 C 1S 0.02378 0.05966 -0.02714 0.05500 0.06995 6 1PX 0.18482 -0.11684 -0.03919 -0.06127 0.08358 7 1PY 0.06892 0.40581 0.02033 -0.12807 -0.03321 8 1PZ 0.10006 -0.17747 -0.07195 -0.05214 0.21988 9 3 C 1S 0.03933 0.04620 -0.03068 0.01777 -0.04984 10 1PX -0.21369 -0.15731 0.19045 0.15515 -0.01943 11 1PY -0.03500 -0.03196 -0.13917 0.07408 -0.14790 12 1PZ -0.14804 -0.08088 0.08458 0.01861 0.20633 13 4 C 1S 0.02346 -0.04404 -0.02539 -0.01000 -0.05467 14 1PX -0.17791 0.17301 0.15874 -0.01776 -0.13880 15 1PY -0.12359 0.06546 0.24164 -0.02058 0.22698 16 1PZ -0.05115 0.06960 0.03754 -0.13015 0.01362 17 5 C 1S 0.01946 -0.06579 0.01678 -0.06879 0.04246 18 1PX 0.14707 -0.06088 -0.08301 0.07927 0.08193 19 1PY 0.17233 0.40625 -0.01157 -0.10180 0.18472 20 1PZ 0.06740 -0.17334 -0.05848 0.00150 0.14732 21 6 C 1S -0.03620 -0.03056 0.01382 0.05909 0.02611 22 1PX -0.20465 -0.23912 0.18038 -0.03976 -0.03049 23 1PY -0.11153 -0.06665 -0.04193 0.00134 -0.28759 24 1PZ -0.09231 -0.14956 0.11778 -0.08939 0.20264 25 7 H 1S 0.00471 0.02795 0.00576 -0.28431 -0.27235 26 8 H 1S 0.11425 -0.17799 -0.09181 -0.11138 -0.13532 27 9 H 1S 0.02137 -0.29557 -0.05236 0.08180 0.12640 28 10 C 1S -0.06368 0.02051 -0.01737 0.02974 -0.02587 29 1PX 0.20500 0.13065 -0.18683 -0.00436 -0.06031 30 1PY 0.00259 0.02102 -0.13423 0.43057 0.38975 31 1PZ 0.02517 0.09361 -0.20413 -0.08179 0.05958 32 11 C 1S -0.02745 -0.02140 0.01516 -0.03231 -0.04340 33 1PX 0.13819 -0.11002 -0.10619 -0.15899 0.01856 34 1PY 0.10663 -0.08608 -0.26415 0.25775 -0.12941 35 1PZ 0.09383 -0.08806 0.07889 -0.37963 0.16341 36 12 H 1S 0.09217 0.29313 0.02055 -0.10802 0.09917 37 13 H 1S 0.13025 0.17881 -0.15481 0.09511 -0.07942 38 14 H 1S 0.12416 -0.11246 -0.01224 -0.27503 0.09304 39 15 S 1S 0.07592 -0.00170 0.08339 0.05277 -0.02533 40 1PX 0.04422 0.00838 0.24946 0.12805 -0.11599 41 1PY 0.07932 -0.05550 -0.06348 -0.05517 -0.05337 42 1PZ 0.34096 -0.00662 0.24287 0.13842 -0.02363 43 1D 0 -0.04884 0.00614 -0.04651 -0.01239 0.00823 44 1D+1 -0.01744 0.00050 -0.03382 -0.02079 0.01474 45 1D-1 0.01013 0.00270 0.02947 0.00885 0.02580 46 1D+2 -0.04063 0.00252 -0.05452 -0.01551 0.00855 47 1D-2 -0.00597 0.00169 0.00106 0.00290 0.00701 48 16 O 1S 0.20928 -0.04086 0.06795 0.02766 -0.06068 49 1PX -0.03614 0.02998 0.24969 0.14099 -0.10619 50 1PY -0.37228 0.03606 -0.27042 -0.14035 0.12737 51 1PZ 0.02257 0.05637 0.17386 0.10481 0.08065 52 17 O 1S -0.08591 0.05092 0.05637 0.05409 0.03581 53 1PX 0.12507 -0.02935 0.23425 0.11542 -0.12702 54 1PY -0.12767 0.06867 0.09117 0.10286 0.05870 55 1PZ 0.40024 -0.05095 0.28494 0.05750 0.02351 56 18 H 1S 0.01234 -0.01759 -0.18771 0.29805 -0.17260 57 19 H 1S 0.07342 0.09709 -0.20741 0.17903 0.18920 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00689 0.01487 0.00819 2 1PX -0.11077 0.28661 -0.07795 -0.02809 -0.05025 3 1PY -0.03926 0.07554 0.01370 0.31418 0.07634 4 1PZ 0.32503 0.08951 0.24442 -0.01789 0.02508 5 2 C 1S -0.02773 -0.00491 -0.00713 -0.01802 -0.00695 6 1PX -0.25212 -0.22495 -0.18172 -0.06698 -0.02086 7 1PY 0.09009 -0.15410 0.06966 -0.30202 -0.05384 8 1PZ 0.17330 -0.21045 0.14180 0.10410 0.06673 9 3 C 1S 0.02286 -0.05795 -0.00767 0.00238 0.01047 10 1PX -0.08807 0.26405 0.00373 0.03811 -0.01315 11 1PY 0.08963 0.09197 -0.01519 0.34540 0.09024 12 1PZ 0.21229 0.04261 0.10914 -0.05561 -0.02377 13 4 C 1S 0.02278 0.06338 0.00113 0.01128 0.01115 14 1PX -0.14894 -0.27711 -0.01787 0.11987 0.10695 15 1PY 0.06818 -0.04913 -0.01517 -0.28991 -0.06187 16 1PZ 0.27284 -0.08629 -0.15361 0.15396 0.04628 17 5 C 1S -0.03335 0.00308 0.00502 -0.01065 -0.01873 18 1PX -0.22450 0.26395 0.03536 -0.10740 -0.08861 19 1PY -0.01657 0.07997 -0.01514 0.25269 0.05094 20 1PZ 0.25873 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0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848862 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808475 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621889 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645442 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852576 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058304 2 C -0.243010 3 C 0.191541 4 C -0.141871 5 C -0.079293 6 C -0.209044 7 H 0.173591 8 H 0.142548 9 H 0.161783 10 C -0.529599 11 C -0.101545 12 H 0.143520 13 H 0.153602 14 H 0.151138 15 S 1.191525 16 O -0.621889 17 O -0.645442 18 H 0.147424 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084243 2 C -0.081228 3 C 0.191541 4 C -0.141871 5 C 0.064227 6 C -0.055442 10 C -0.182682 11 C 0.197017 15 S 1.191525 16 O -0.621889 17 O -0.645442 APT charges: 1 1 C -0.058304 2 C -0.243010 3 C 0.191541 4 C -0.141871 5 C -0.079293 6 C -0.209044 7 H 0.173591 8 H 0.142548 9 H 0.161783 10 C -0.529599 11 C -0.101545 12 H 0.143520 13 H 0.153602 14 H 0.151138 15 S 1.191525 16 O -0.621889 17 O -0.645442 18 H 0.147424 19 H 0.173326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084243 2 C -0.081228 3 C 0.191541 4 C -0.141871 5 C 0.064227 6 C -0.055442 10 C -0.182682 11 C 0.197017 15 S 1.191525 16 O -0.621889 17 O -0.645442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3976 Z= 2.4955 Tot= 2.8928 N-N= 3.410629239181D+02 E-N=-6.107060074813D+02 KE=-3.438854012538D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166876 -0.910246 2 O -1.097430 -1.073321 3 O -1.081544 -0.901485 4 O -1.015897 -1.014813 5 O -0.989765 -1.004421 6 O -0.902935 -0.910541 7 O -0.846319 -0.860949 8 O -0.773030 -0.778208 9 O -0.746389 -0.663239 10 O -0.713355 -0.678524 11 O -0.633001 -0.623532 12 O -0.610603 -0.581178 13 O -0.591273 -0.608800 14 O -0.564091 -0.457028 15 O -0.542226 -0.411848 16 O -0.534580 -0.438538 17 O -0.527143 -0.524046 18 O -0.517158 -0.439402 19 O -0.510291 -0.510921 20 O -0.496219 -0.483936 21 O -0.478660 -0.444152 22 O -0.454122 -0.442671 23 O -0.439602 -0.332746 24 O -0.433486 -0.429631 25 O -0.424431 -0.287698 26 O -0.399858 -0.381541 27 O -0.378279 -0.372104 28 O -0.341874 -0.293103 29 O -0.310621 -0.335647 30 V -0.035467 -0.293182 31 V -0.008134 -0.172458 32 V 0.022674 -0.138756 33 V 0.031842 -0.272280 34 V 0.045120 -0.197339 35 V 0.093211 -0.224274 36 V 0.104194 -0.046668 37 V 0.140924 -0.216703 38 V 0.143111 -0.210926 39 V 0.158657 -0.229722 40 V 0.169284 -0.198196 41 V 0.181690 -0.213867 42 V 0.187317 -0.207650 43 V 0.193706 -0.211954 44 V 0.206815 -0.223421 45 V 0.208170 -0.236792 46 V 0.212834 -0.253306 47 V 0.214352 -0.248320 48 V 0.214707 -0.242292 49 V 0.223195 -0.221079 50 V 0.224977 -0.220835 51 V 0.226758 -0.233530 52 V 0.233130 -0.242228 53 V 0.284576 -0.064572 54 V 0.294013 -0.120918 55 V 0.300053 -0.096020 56 V 0.305204 -0.103163 57 V 0.335982 -0.038829 Total kinetic energy from orbitals=-3.438854012538D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.467 5.279 124.267 19.030 1.583 50.911 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000382 0.000000802 -0.000000558 2 6 0.000000898 -0.000000734 0.000000434 3 6 -0.000005127 -0.000000414 -0.000001258 4 6 -0.000006225 -0.000005441 0.000001053 5 6 0.000001483 0.000001293 0.000001898 6 6 -0.000001077 -0.000001395 -0.000000328 7 1 -0.000000087 0.000000230 -0.000000009 8 1 0.000000012 -0.000000019 0.000000043 9 1 -0.000000021 0.000000252 -0.000000006 10 6 0.000000101 0.000003886 0.000001338 11 6 0.000009382 0.000001742 -0.000002152 12 1 0.000000073 -0.000000143 0.000000093 13 1 0.000000384 -0.000000053 0.000000153 14 1 -0.000000687 -0.000001050 0.000000416 15 16 0.000002221 -0.000004823 -0.000001090 16 8 0.000000803 0.000000699 -0.000000114 17 8 0.000002837 0.000002941 -0.000000852 18 1 -0.000004317 0.000002949 0.000000889 19 1 -0.000000270 -0.000000720 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009382 RMS 0.000002303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557580 -1.160356 -0.210908 2 6 0 -1.468707 -1.391540 0.562297 3 6 0 -0.531077 -0.325668 0.897386 4 6 0 -0.802504 1.003959 0.370004 5 6 0 -1.974582 1.182682 -0.477702 6 6 0 -2.819809 0.158170 -0.745929 7 1 0 0.876551 -1.618939 1.878126 8 1 0 -3.261361 -1.956242 -0.455274 9 1 0 -1.256517 -2.383455 0.959965 10 6 0 0.648369 -0.611647 1.552482 11 6 0 0.104742 2.022329 0.532978 12 1 0 -2.148664 2.180922 -0.880181 13 1 0 -3.703097 0.290406 -1.366831 14 1 0 0.842566 2.051444 1.328409 15 16 0 2.019319 -0.269609 -0.262604 16 8 0 1.773601 -1.370167 -1.137895 17 8 0 1.709931 1.146713 -0.421380 18 1 0 0.039762 2.945277 -0.031204 19 1 0 1.201915 0.136615 2.108457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355337 0.000000 3 C 2.455959 1.458601 0.000000 4 C 2.846403 2.493836 1.455923 0.000000 5 C 2.429176 2.822078 2.499939 1.457503 0.000000 6 C 1.446901 2.436910 2.858825 2.455644 1.354983 7 H 4.045692 2.698768 2.148446 3.460239 4.639824 8 H 1.090163 2.137276 3.455852 3.935715 3.392513 9 H 2.135341 1.089523 2.182812 3.468250 3.911501 10 C 3.699830 2.463881 1.379140 2.472543 3.771092 11 C 4.215544 3.759136 2.459705 1.373584 2.459689 12 H 3.432096 3.912233 3.472654 2.181823 1.090311 13 H 2.180156 3.397496 3.945623 3.455314 2.138801 14 H 4.924038 4.216995 2.779089 2.173021 3.457327 15 S 4.663057 3.755730 2.802362 3.159881 4.255192 16 O 4.434237 3.661102 3.247289 3.813995 4.582770 17 O 4.855771 4.184983 2.988170 2.637991 3.685119 18 H 4.861554 4.629871 3.447785 2.153856 2.713611 19 H 4.603846 3.443558 2.164177 2.791451 4.227601 6 7 8 9 10 6 C 0.000000 7 H 4.868969 0.000000 8 H 2.179492 4.762441 0.000000 9 H 3.437123 2.444889 2.490946 0.000000 10 C 4.231261 1.082935 4.596195 2.668140 0.000000 11 C 3.696443 3.957771 5.304368 4.631013 2.876239 12 H 2.135412 5.585619 4.305202 5.001561 4.641087 13 H 1.087751 5.928619 2.464446 4.306887 5.317081 14 H 4.615231 3.711477 6.007103 4.920389 2.679548 15 S 4.881982 2.776569 5.546840 4.085844 2.300224 16 O 4.856838 3.156417 5.114715 3.822223 3.013243 17 O 4.647697 3.692030 5.860309 4.813524 2.848662 18 H 4.056593 5.017752 5.924706 5.572983 3.940834 19 H 4.931759 1.800246 5.556402 3.703198 1.084167 11 12 13 14 15 11 C 0.000000 12 H 2.664584 0.000000 13 H 4.594395 2.495424 0.000000 14 H 1.085331 3.720497 5.570335 0.000000 15 S 3.090556 4.874278 5.854825 3.050140 0.000000 16 O 4.133514 5.297247 5.727490 4.319364 1.427495 17 O 2.062555 4.021050 5.561295 2.152353 1.458389 18 H 1.083677 2.468646 4.779250 1.814381 3.782549 19 H 2.691067 4.933309 6.013354 2.098613 2.540688 16 17 18 19 16 O 0.000000 17 O 2.617658 0.000000 18 H 4.780588 2.485263 0.000000 19 H 3.624364 2.771002 3.717167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662775 0.8141394 0.6910008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4287444363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.078131 0.017442 0.037563 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557903401250E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147694 0.000236403 -0.000062170 2 6 0.000201815 0.000171724 0.000189975 3 6 -0.000356078 0.000146768 -0.000564263 4 6 -0.000165164 -0.000777686 -0.000284663 5 6 0.000408816 0.000044750 0.000200909 6 6 -0.000027283 -0.000191605 0.000125903 7 1 0.000040505 -0.000008287 -0.000072786 8 1 0.000001628 0.000005521 0.000007663 9 1 0.000001985 0.000008488 0.000004967 10 6 0.001597474 0.000017049 -0.001415008 11 6 0.002413993 -0.000867153 -0.001282343 12 1 0.000023022 -0.000003891 0.000007329 13 1 0.000003657 0.000014362 0.000013946 14 1 -0.000188016 0.000062759 0.000007179 15 16 -0.001197901 -0.000231310 0.001938689 16 8 -0.000260028 0.000301743 0.000124595 17 8 -0.002405891 0.001277240 0.001135027 18 1 0.000152495 -0.000116974 -0.000118242 19 1 -0.000097334 -0.000089900 0.000043292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413993 RMS 0.000709036 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 = 0.000003064 at pt 43 Maximum DWI gradient std dev = 0.071985052 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558235 -1.158997 -0.210961 2 6 0 -1.467956 -1.390260 0.563333 3 6 0 -0.531911 -0.325089 0.893832 4 6 0 -0.801696 0.999546 0.367838 5 6 0 -1.972110 1.182491 -0.476428 6 6 0 -2.819774 0.157546 -0.744942 7 1 0 0.882721 -1.619322 1.867524 8 1 0 -3.261201 -1.955926 -0.454505 9 1 0 -1.256297 -2.382316 0.960672 10 6 0 0.660074 -0.611423 1.539074 11 6 0 0.122746 2.013174 0.521223 12 1 0 -2.146433 2.180634 -0.878830 13 1 0 -3.702941 0.292067 -1.365402 14 1 0 0.837561 2.053405 1.337699 15 16 0 2.015227 -0.269437 -0.256206 16 8 0 1.771873 -1.368264 -1.137167 17 8 0 1.694301 1.153335 -0.413507 18 1 0 0.060455 2.932604 -0.049755 19 1 0 1.198148 0.134413 2.113679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357100 0.000000 3 C 2.453967 1.456021 0.000000 4 C 2.842489 2.488633 1.450555 0.000000 5 C 2.428288 2.820341 2.494911 1.454690 0.000000 6 C 1.444584 2.436124 2.855316 2.453545 1.356889 7 H 4.046254 2.697974 2.150419 3.456123 4.636198 8 H 1.090216 2.138153 3.453500 3.931949 3.392919 9 H 2.136416 1.089427 2.182060 3.463395 3.909667 10 C 3.704048 2.467219 1.385335 2.470584 3.769452 11 C 4.217395 3.757056 2.456601 1.380421 2.464501 12 H 3.430563 3.910428 3.468091 2.181162 1.090231 13 H 2.179146 3.397853 3.942137 3.452806 2.139838 14 H 4.924358 4.215908 2.780235 2.176789 3.455980 15 S 4.659390 3.749727 2.795281 3.151952 4.249170 16 O 4.432999 3.659053 3.243546 3.807206 4.578246 17 O 4.844788 4.174202 2.975046 2.619953 3.667067 18 H 4.860527 4.625913 3.442937 2.157406 2.715927 19 H 4.602963 3.440394 2.166166 2.792095 4.225833 6 7 8 9 10 6 C 0.000000 7 H 4.867310 0.000000 8 H 2.178525 4.762059 0.000000 9 H 3.435764 2.445391 2.490817 0.000000 10 C 4.232893 1.083195 4.599830 2.672656 0.000000 11 C 3.702020 3.947799 5.306307 4.627657 2.865878 12 H 2.136399 5.581926 4.305100 4.999662 4.638785 13 H 1.087682 5.927353 2.465429 4.306856 5.318663 14 H 4.616034 3.711022 6.007210 4.919554 2.678314 15 S 4.878361 2.759527 5.542947 4.080186 2.275176 16 O 4.854395 3.143531 5.113043 3.820869 2.995191 17 O 4.634471 3.680950 5.850315 4.805749 2.827821 18 H 4.059550 5.007206 5.924098 5.568049 3.929892 19 H 4.931120 1.798798 5.554357 3.699682 1.084420 11 12 13 14 15 11 C 0.000000 12 H 2.671585 0.000000 13 H 4.599722 2.495226 0.000000 14 H 1.085915 3.719329 5.570029 0.000000 15 S 3.065322 4.869283 5.851756 3.053363 0.000000 16 O 4.111448 5.292876 5.725590 4.325011 1.429242 17 O 2.020602 4.002888 5.547803 2.147289 1.466976 18 H 1.084088 2.474505 4.781893 1.817117 3.757236 19 H 2.687407 4.932379 6.012448 2.101119 2.539108 16 17 18 19 16 O 0.000000 17 O 2.624531 0.000000 18 H 4.754879 2.442860 0.000000 19 H 3.627010 2.769665 3.715464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745375 0.8172478 0.6928937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7620667652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620215138559E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292048 0.000484332 -0.000111286 2 6 0.000358216 0.000407622 0.000396277 3 6 -0.000605852 0.000239809 -0.001197002 4 6 -0.000143163 -0.001573210 -0.000674735 5 6 0.000831479 0.000042807 0.000468172 6 6 -0.000045001 -0.000357586 0.000292011 7 1 0.000121100 -0.000008243 -0.000213390 8 1 0.000006909 0.000008671 0.000014709 9 1 0.000005731 0.000023712 0.000013611 10 6 0.003636549 0.000088225 -0.003611436 11 6 0.005645779 -0.002419123 -0.003248990 12 1 0.000051526 -0.000007576 0.000027476 13 1 0.000005674 0.000036260 0.000029633 14 1 -0.000305833 0.000101094 0.000106472 15 16 -0.002923416 -0.000324783 0.004740731 16 8 -0.000642711 0.000668877 0.000280798 17 8 -0.005969751 0.002996151 0.002951413 18 1 0.000435474 -0.000272156 -0.000373893 19 1 -0.000170662 -0.000134882 0.000109429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969751 RMS 0.001713279 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 = 0.000004396 at pt 68 Maximum DWI gradient std dev = 0.039756366 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559034 -1.157538 -0.211198 2 6 0 -1.467111 -1.388887 0.564494 3 6 0 -0.533347 -0.324383 0.890118 4 6 0 -0.801477 0.994828 0.365683 5 6 0 -1.969681 1.182406 -0.474901 6 6 0 -2.819843 0.156616 -0.743971 7 1 0 0.887728 -1.619439 1.858440 8 1 0 -3.260866 -1.955764 -0.453988 9 1 0 -1.255990 -2.381199 0.961194 10 6 0 0.671874 -0.611021 1.526128 11 6 0 0.141366 2.004114 0.509526 12 1 0 -2.144384 2.180289 -0.877535 13 1 0 -3.702655 0.293581 -1.364300 14 1 0 0.830828 2.056761 1.347626 15 16 0 2.011487 -0.269670 -0.250071 16 8 0 1.770186 -1.366770 -1.136567 17 8 0 1.678806 1.160978 -0.405664 18 1 0 0.079179 2.921017 -0.066474 19 1 0 1.193178 0.131929 2.120047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359234 0.000000 3 C 2.451622 1.452968 0.000000 4 C 2.838041 2.482879 1.444729 0.000000 5 C 2.427389 2.818593 2.489326 1.451367 0.000000 6 C 1.441829 2.435271 2.851258 2.451068 1.359199 7 H 4.046841 2.696798 2.152736 3.451975 4.632451 8 H 1.090265 2.139208 3.450707 3.927651 3.393480 9 H 2.137703 1.089324 2.181228 3.458145 3.907813 10 C 3.708874 2.470844 1.392561 2.469038 3.768064 11 C 4.219911 3.755353 2.453974 1.388634 2.469984 12 H 3.428853 3.908601 3.463151 2.180437 1.090140 13 H 2.177903 3.398324 3.938121 3.449844 2.141085 14 H 4.924715 4.215010 2.782110 2.180903 3.453831 15 S 4.656123 3.743903 2.789122 3.144976 4.243674 16 O 4.431956 3.657074 3.240415 3.800967 4.574135 17 O 4.834524 4.164110 2.962932 2.602765 3.649206 18 H 4.859602 4.622164 3.438441 2.161601 2.717978 19 H 4.601796 3.436534 2.168372 2.793034 4.223853 6 7 8 9 10 6 C 0.000000 7 H 4.865491 0.000000 8 H 2.177324 4.761435 0.000000 9 H 3.434200 2.445578 2.490635 0.000000 10 C 4.234939 1.083481 4.603871 2.677561 0.000000 11 C 3.708540 3.937863 5.308877 4.624670 2.855495 12 H 2.137601 5.578279 4.304981 4.997733 4.636843 13 H 1.087623 5.925987 2.466455 4.306802 5.320656 14 H 4.616572 3.711956 6.007339 4.919311 2.678468 15 S 4.875183 2.744181 5.539151 4.074570 2.250770 16 O 4.852135 3.132513 5.111195 3.819346 2.977816 17 O 4.621800 3.671878 5.840956 4.798785 2.808151 18 H 4.062665 4.997478 5.923602 5.563476 3.919561 19 H 4.930269 1.796950 5.551813 3.695562 1.084654 11 12 13 14 15 11 C 0.000000 12 H 2.679483 0.000000 13 H 4.605828 2.494959 0.000000 14 H 1.086527 3.717322 5.569185 0.000000 15 S 3.040465 4.864901 5.848947 3.059227 0.000000 16 O 4.089686 5.288911 5.723690 4.332917 1.430989 17 O 1.977920 3.984775 5.534572 2.143716 1.477037 18 H 1.084598 2.480066 4.784354 1.819778 3.734702 19 H 2.684243 4.931591 6.011322 2.105447 2.539364 16 17 18 19 16 O 0.000000 17 O 2.632884 0.000000 18 H 4.731778 2.402413 0.000000 19 H 3.631056 2.770196 3.714953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822564 0.8201764 0.6946244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0694902876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746121980586E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528532 0.000840878 -0.000224491 2 6 0.000575982 0.000758549 0.000705124 3 6 -0.001079727 0.000370488 -0.002071184 4 6 -0.000247456 -0.002677094 -0.001196561 5 6 0.001367975 0.000058077 0.000916004 6 6 -0.000096771 -0.000663533 0.000510893 7 1 0.000196559 -0.000001894 -0.000363707 8 1 0.000019389 0.000007990 0.000017396 9 1 0.000013931 0.000045003 0.000019354 10 6 0.006363711 0.000263334 -0.006495206 11 6 0.010209659 -0.004570530 -0.005962113 12 1 0.000086893 -0.000015540 0.000053525 13 1 0.000013959 0.000062208 0.000040334 14 1 -0.000486829 0.000188899 0.000278134 15 16 -0.004943431 -0.000774520 0.008341237 16 8 -0.001154199 0.000963794 0.000420562 17 8 -0.010777317 0.005801009 0.005428922 18 1 0.000758861 -0.000467825 -0.000660873 19 1 -0.000292656 -0.000189294 0.000242650 ------------------------------------------------------------------- Cartesian Forces: Max 0.010777317 RMS 0.003083133 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017430678 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559979 -1.155995 -0.211594 2 6 0 -1.466178 -1.387455 0.565771 3 6 0 -0.535284 -0.323680 0.886298 4 6 0 -0.801774 0.989929 0.363484 5 6 0 -1.967289 1.182442 -0.473147 6 6 0 -2.820007 0.155415 -0.743012 7 1 0 0.891866 -1.619371 1.850534 8 1 0 -3.260389 -1.955732 -0.453684 9 1 0 -1.255642 -2.380141 0.961556 10 6 0 0.683664 -0.610490 1.513679 11 6 0 0.160512 1.995156 0.497888 12 1 0 -2.142500 2.179913 -0.876307 13 1 0 -3.702252 0.294970 -1.363500 14 1 0 0.822678 2.061234 1.357657 15 16 0 2.008075 -0.270257 -0.244178 16 8 0 1.768534 -1.365602 -1.136059 17 8 0 1.663440 1.169512 -0.397861 18 1 0 0.096090 2.910504 -0.081471 19 1 0 1.187338 0.129206 2.127061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361715 0.000000 3 C 2.448980 1.449454 0.000000 4 C 2.833194 2.476753 1.438722 0.000000 5 C 2.426516 2.816883 2.483371 1.447563 0.000000 6 C 1.438685 2.434381 2.846777 2.448267 1.361889 7 H 4.047508 2.695324 2.155302 3.447925 4.628652 8 H 1.090303 2.140425 3.447512 3.922942 3.394204 9 H 2.139184 1.089219 2.180278 3.452689 3.905997 10 C 3.714211 2.474678 1.400608 2.467958 3.766914 11 C 4.223054 3.754036 2.451937 1.398048 2.476075 12 H 3.427013 3.906803 3.458019 2.179607 1.090039 13 H 2.176459 3.398921 3.933701 3.446478 2.142529 14 H 4.924986 4.214191 2.784611 2.185159 3.450802 15 S 4.653247 3.738260 2.783794 3.138881 4.238665 16 O 4.431094 3.655143 3.237763 3.795213 4.570378 17 O 4.824929 4.154657 2.951792 2.586344 3.631532 18 H 4.858811 4.618664 3.434408 2.166276 2.719768 19 H 4.600373 3.432060 2.170720 2.794211 4.221618 6 7 8 9 10 6 C 0.000000 7 H 4.863573 0.000000 8 H 2.175911 4.760649 0.000000 9 H 3.432467 2.445576 2.490389 0.000000 10 C 4.237332 1.083818 4.608227 2.682800 0.000000 11 C 3.715908 3.928019 5.312021 4.622089 2.845155 12 H 2.139013 5.574729 4.304863 4.995833 4.635255 13 H 1.087583 5.924579 2.467522 4.306739 5.322995 14 H 4.616721 3.714104 6.007363 4.919566 2.679884 15 S 4.872413 2.730174 5.535470 4.069061 2.227080 16 O 4.850019 3.122929 5.109203 3.817712 2.961123 17 O 4.609644 3.664488 5.832182 4.792608 2.789687 18 H 4.065929 4.988554 5.923238 5.559318 3.909878 19 H 4.929181 1.794796 5.548827 3.690986 1.084930 11 12 13 14 15 11 C 0.000000 12 H 2.688199 0.000000 13 H 4.612629 2.494633 0.000000 14 H 1.087214 3.714426 5.567709 0.000000 15 S 3.015999 4.861090 5.846383 3.067066 0.000000 16 O 4.068195 5.285294 5.721776 4.342404 1.432694 17 O 1.934644 3.966737 5.521587 2.141003 1.488397 18 H 1.085205 2.485319 4.786650 1.822164 3.714755 19 H 2.681482 4.930866 6.009957 2.111325 2.540858 16 17 18 19 16 O 0.000000 17 O 2.642496 0.000000 18 H 4.711084 2.363841 0.000000 19 H 3.635959 2.772029 3.715381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894566 0.8229362 0.6961998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3542369104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954544187681E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877621 0.001312470 -0.000410055 2 6 0.000865664 0.001200153 0.001128963 3 6 -0.001800165 0.000460963 -0.003165689 4 6 -0.000520054 -0.004030126 -0.001889332 5 6 0.002006380 0.000126614 0.001545079 6 6 -0.000189776 -0.001134854 0.000785876 7 1 0.000263050 0.000007600 -0.000513419 8 1 0.000039231 0.000002947 0.000014759 9 1 0.000024348 0.000068183 0.000020589 10 6 0.009682230 0.000504962 -0.009874591 11 6 0.016038222 -0.007229054 -0.009333702 12 1 0.000126698 -0.000026856 0.000081168 13 1 0.000028989 0.000091069 0.000043656 14 1 -0.000749297 0.000339458 0.000496521 15 16 -0.007090340 -0.001731721 0.012592441 16 8 -0.001784081 0.001165119 0.000540619 17 8 -0.016689551 0.009811404 0.008457295 18 1 0.001090718 -0.000676494 -0.000949414 19 1 -0.000464643 -0.000261837 0.000429233 ------------------------------------------------------------------- Cartesian Forces: Max 0.016689551 RMS 0.004782061 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 = 0.000003864 at pt 69 Maximum DWI gradient std dev = 0.009332350 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06269 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561053 -1.154392 -0.212104 2 6 0 -1.465178 -1.385998 0.567146 3 6 0 -0.537540 -0.323122 0.882443 4 6 0 -0.802430 0.985029 0.361180 5 6 0 -1.964935 1.182598 -0.471218 6 6 0 -2.820245 0.154003 -0.742051 7 1 0 0.895425 -1.619220 1.843425 8 1 0 -3.259801 -1.955802 -0.453545 9 1 0 -1.255299 -2.379171 0.961786 10 6 0 0.695339 -0.609889 1.501690 11 6 0 0.180056 1.986247 0.486291 12 1 0 -2.140747 2.179524 -0.875166 13 1 0 -3.701747 0.296267 -1.362955 14 1 0 0.813375 2.066586 1.367327 15 16 0 2.004943 -0.271140 -0.238471 16 8 0 1.766896 -1.364675 -1.135619 17 8 0 1.648167 1.178815 -0.390106 18 1 0 0.111425 2.900945 -0.094947 19 1 0 1.180964 0.126256 2.134269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364483 0.000000 3 C 2.446149 1.445555 0.000000 4 C 2.828168 2.470512 1.432879 0.000000 5 C 2.425700 2.815252 2.477306 1.443377 0.000000 6 C 1.435243 2.433476 2.842072 2.445261 1.364886 7 H 4.048272 2.693646 2.157949 3.444107 4.624869 8 H 1.090322 2.141766 3.444011 3.918028 3.395077 9 H 2.140817 1.089120 2.179176 3.447268 3.904265 10 C 3.719900 2.478619 1.409146 2.467354 3.765956 11 C 4.226707 3.753048 2.450524 1.408321 2.482672 12 H 3.425100 3.905075 3.452927 2.178638 1.089929 13 H 2.174869 3.399639 3.929079 3.442830 2.144130 14 H 4.925045 4.213363 2.787614 2.189274 3.446837 15 S 4.650715 3.732783 2.779095 3.133509 4.234082 16 O 4.430377 3.653240 3.235403 3.789849 4.566901 17 O 4.815919 4.145783 2.941516 2.570488 3.614014 18 H 4.858151 4.615401 3.430898 2.171156 2.721317 19 H 4.598719 3.427077 2.173077 2.795565 4.219134 6 7 8 9 10 6 C 0.000000 7 H 4.861606 0.000000 8 H 2.174333 4.759755 0.000000 9 H 3.430611 2.445491 2.490068 0.000000 10 C 4.239957 1.084235 4.612760 2.688278 0.000000 11 C 3.723943 3.918285 5.315606 4.619871 2.834867 12 H 2.140601 5.571314 4.304762 4.994008 4.633967 13 H 1.087569 5.923171 2.468635 4.306681 5.325567 14 H 4.616345 3.717333 6.007158 4.920226 2.682443 15 S 4.869988 2.717101 5.531896 4.063691 2.204081 16 O 4.848004 3.114315 5.107087 3.816015 2.945053 17 O 4.597914 3.658454 5.823917 4.787169 2.772406 18 H 4.069290 4.980345 5.922986 5.555560 3.900790 19 H 4.927845 1.792431 5.545461 3.686089 1.085310 11 12 13 14 15 11 C 0.000000 12 H 2.697600 0.000000 13 H 4.619972 2.494257 0.000000 14 H 1.088012 3.710575 5.565500 0.000000 15 S 2.991870 4.857765 5.844033 3.076261 0.000000 16 O 4.046892 5.281937 5.719831 4.352872 1.434350 17 O 1.890864 3.948742 5.508802 2.138594 1.500884 18 H 1.085919 2.490275 4.788786 1.824043 3.697044 19 H 2.679032 4.930149 6.008356 2.118537 2.542982 16 17 18 19 16 O 0.000000 17 O 2.653155 0.000000 18 H 4.692452 2.326892 0.000000 19 H 3.641203 2.774640 3.716479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961889 0.8255557 0.6976386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6212385947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125942173219E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001316824 0.001845665 -0.000636211 2 6 0.001196446 0.001666952 0.001633550 3 6 -0.002621866 0.000382270 -0.004347359 4 6 -0.000878339 -0.005395350 -0.002759964 5 6 0.002681187 0.000265083 0.002291706 6 6 -0.000315591 -0.001714363 0.001101993 7 1 0.000328545 0.000014958 -0.000664662 8 1 0.000063848 -0.000006135 0.000007781 9 1 0.000032391 0.000088194 0.000017913 10 6 0.013211920 0.000757720 -0.013404363 11 6 0.022588893 -0.010189927 -0.013073031 12 1 0.000166703 -0.000038736 0.000106633 13 1 0.000049789 0.000121316 0.000039702 14 1 -0.001067754 0.000534326 0.000704197 15 16 -0.009175015 -0.003110477 0.017156159 16 8 -0.002492329 0.001309349 0.000656531 17 8 -0.023193576 0.014691140 0.011757279 18 1 0.001397591 -0.000872272 -0.001208760 19 1 -0.000656016 -0.000349715 0.000620907 ------------------------------------------------------------------- Cartesian Forces: Max 0.023193576 RMS 0.006660461 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 = 0.000001577 at pt 71 Maximum DWI gradient std dev = 0.005950392 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32840 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562231 -1.152765 -0.212673 2 6 0 -1.464147 -1.384555 0.568593 3 6 0 -0.539896 -0.322838 0.878625 4 6 0 -0.803243 0.980314 0.358717 5 6 0 -1.962633 1.182863 -0.469167 6 6 0 -2.820536 0.152463 -0.741076 7 1 0 0.898721 -1.619070 1.836705 8 1 0 -3.259135 -1.955949 -0.453520 9 1 0 -1.255002 -2.378305 0.961925 10 6 0 0.706798 -0.609265 1.490059 11 6 0 0.199865 1.977284 0.474687 12 1 0 -2.139091 2.179144 -0.874108 13 1 0 -3.701161 0.297513 -1.362605 14 1 0 0.803229 2.072543 1.376201 15 16 0 2.002019 -0.272247 -0.232873 16 8 0 1.765249 -1.363894 -1.135214 17 8 0 1.632934 1.188747 -0.382388 18 1 0 0.125489 2.892146 -0.107165 19 1 0 1.174408 0.123110 2.141226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367440 0.000000 3 C 2.443266 1.441389 0.000000 4 C 2.823216 2.464436 1.427536 0.000000 5 C 2.424966 2.813728 2.471407 1.438959 0.000000 6 C 1.431625 2.432580 2.837368 2.442202 1.368085 7 H 4.049146 2.691886 2.160499 3.440629 4.621170 8 H 1.090315 2.143172 3.440337 3.913154 3.396072 9 H 2.142539 1.089032 2.177903 3.442131 3.902650 10 C 3.725754 2.482575 1.417794 2.467169 3.765123 11 C 4.230703 3.752295 2.449688 1.419022 2.489651 12 H 3.423180 3.903446 3.448102 2.177508 1.089813 13 H 2.173203 3.400457 3.924480 3.439055 2.145823 14 H 4.924779 4.212452 2.790952 2.192941 3.441933 15 S 4.648451 3.727451 2.774765 3.128639 4.229851 16 O 4.429756 3.651354 3.233116 3.784744 4.563627 17 O 4.807379 4.137410 2.931933 2.554924 3.596618 18 H 4.857599 4.612349 3.427920 2.175934 2.722672 19 H 4.596865 3.421725 2.175286 2.797005 4.216426 6 7 8 9 10 6 C 0.000000 7 H 4.859646 0.000000 8 H 2.172662 4.758821 0.000000 9 H 3.428686 2.445445 2.489661 0.000000 10 C 4.242674 1.084760 4.617324 2.693899 0.000000 11 C 3.732409 3.908613 5.319453 4.617921 2.824570 12 H 2.142312 5.568056 4.304694 4.992291 4.632883 13 H 1.087584 5.921806 2.469800 4.306638 5.328231 14 H 4.615326 3.721450 6.006615 4.921177 2.685955 15 S 4.867821 2.704506 5.528406 4.058474 2.181668 16 O 4.846040 3.106169 5.104867 3.814307 2.929479 17 O 4.586495 3.653393 5.816056 4.782386 2.756199 18 H 4.072685 4.972684 5.922809 5.552149 3.892162 19 H 4.926266 1.789952 5.541795 3.681013 1.085840 11 12 13 14 15 11 C 0.000000 12 H 2.707529 0.000000 13 H 4.627665 2.493839 0.000000 14 H 1.088967 3.705739 5.562492 0.000000 15 S 2.967960 4.854822 5.841848 3.086139 0.000000 16 O 4.025628 5.278747 5.717833 4.363690 1.435958 17 O 1.846633 3.930756 5.496153 2.135917 1.514293 18 H 1.086764 2.494974 4.790772 1.825227 3.681107 19 H 2.676760 4.929380 6.006531 2.126811 2.545112 16 17 18 19 16 O 0.000000 17 O 2.664626 0.000000 18 H 4.675422 2.291223 0.000000 19 H 3.646277 2.777491 3.717936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025512 0.8280748 0.6989686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8771920162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166394639903E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001780770 0.002342557 -0.000838143 2 6 0.001496146 0.002067465 0.002143515 3 6 -0.003278701 0.000036520 -0.005421555 4 6 -0.001125474 -0.006454736 -0.003758640 5 6 0.003283706 0.000459600 0.003038525 6 6 -0.000449953 -0.002273340 0.001429972 7 1 0.000403650 0.000015627 -0.000822233 8 1 0.000088474 -0.000017709 -0.000000979 9 1 0.000033008 0.000100370 0.000013802 10 6 0.016417518 0.000963842 -0.016690703 11 6 0.028956518 -0.013178372 -0.016743014 12 1 0.000201740 -0.000047461 0.000127508 13 1 0.000073533 0.000151168 0.000031253 14 1 -0.001388426 0.000733392 0.000834445 15 16 -0.011035344 -0.004640969 0.021602354 16 8 -0.003219159 0.001462989 0.000785912 17 8 -0.029502159 0.019756430 0.014922818 18 1 0.001647679 -0.001034240 -0.001413187 19 1 -0.000821987 -0.000443133 0.000758348 ------------------------------------------------------------------- Cartesian Forces: Max 0.029502159 RMS 0.008485960 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 = 0.000003294 at pt 27 Maximum DWI gradient std dev = 0.004626559 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59412 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563484 -1.151150 -0.213249 2 6 0 -1.463129 -1.383160 0.570087 3 6 0 -0.542148 -0.322908 0.874890 4 6 0 -0.804010 0.975926 0.356050 5 6 0 -1.960403 1.183219 -0.467042 6 6 0 -2.820857 0.150878 -0.740076 7 1 0 0.902034 -1.618984 1.830010 8 1 0 -3.258420 -1.956153 -0.453564 9 1 0 -1.254795 -2.377551 0.962013 10 6 0 0.717980 -0.608653 1.478660 11 6 0 0.219809 1.968159 0.463029 12 1 0 -2.137510 2.178794 -0.873111 13 1 0 -3.700511 0.298745 -1.362389 14 1 0 0.792561 2.078834 1.383929 15 16 0 1.999228 -0.273506 -0.227301 16 8 0 1.763567 -1.363165 -1.134814 17 8 0 1.617699 1.199166 -0.374695 18 1 0 0.138555 2.883911 -0.118391 19 1 0 1.167976 0.119796 2.147567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370483 0.000000 3 C 2.440456 1.437096 0.000000 4 C 2.818563 2.458767 1.422932 0.000000 5 C 2.424334 2.812334 2.465898 1.434468 0.000000 6 C 1.427958 2.431712 2.832862 2.439235 1.371370 7 H 4.050135 2.690170 2.162806 3.437543 4.617612 8 H 1.090284 2.144587 3.436628 3.908541 3.397159 9 H 2.144287 1.088955 2.176468 3.437471 3.901175 10 C 3.731603 2.486484 1.426223 2.467306 3.764346 11 C 4.234874 3.751677 2.449326 1.429747 2.496896 12 H 3.421315 3.901939 3.443719 2.176224 1.089692 13 H 2.171532 3.401345 3.920093 3.435306 2.147537 14 H 4.924104 4.211398 2.794447 2.195901 3.436136 15 S 4.646374 3.722241 2.770534 3.124024 4.225897 16 O 4.429176 3.649473 3.230691 3.779745 4.560477 17 O 4.799202 4.129470 2.922860 2.539389 3.579329 18 H 4.857131 4.609478 3.425442 2.180351 2.723883 19 H 4.594838 3.416142 2.177204 2.798431 4.213527 6 7 8 9 10 6 C 0.000000 7 H 4.857744 0.000000 8 H 2.170975 4.757917 0.000000 9 H 3.426750 2.445559 2.489166 0.000000 10 C 4.245356 1.085399 4.621797 2.699587 0.000000 11 C 3.741072 3.898931 5.323387 4.616128 2.814186 12 H 2.144086 5.564963 4.304678 4.990706 4.631902 13 H 1.087625 5.920517 2.471027 4.306615 5.330853 14 H 4.613589 3.726236 6.005660 4.922301 2.690190 15 S 4.865826 2.691965 5.524976 4.053411 2.159682 16 O 4.844078 3.098042 5.102558 3.812634 2.914239 17 O 4.575281 3.648955 5.808511 4.778171 2.740917 18 H 4.076037 4.965403 5.922669 5.549025 3.883852 19 H 4.924453 1.787434 5.537908 3.675881 1.086540 11 12 13 14 15 11 C 0.000000 12 H 2.717828 0.000000 13 H 4.635515 2.493382 0.000000 14 H 1.090115 3.699937 5.558658 0.000000 15 S 2.944139 4.852159 5.839771 3.096065 0.000000 16 O 4.004250 5.275639 5.715758 4.374275 1.437523 17 O 1.802007 3.912759 5.483581 2.132469 1.528415 18 H 1.087774 2.499452 4.792603 1.825606 3.666504 19 H 2.674534 4.928509 6.004496 2.135863 2.546697 16 17 18 19 16 O 0.000000 17 O 2.676677 0.000000 18 H 4.659553 2.256529 0.000000 19 H 3.650743 2.780125 3.719490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086612 0.8305350 0.7002194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1289932757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215833322160E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002193605 0.002711285 -0.000951463 2 6 0.001690730 0.002322680 0.002578302 3 6 -0.003543167 -0.000570934 -0.006241066 4 6 -0.001073380 -0.006999384 -0.004793389 5 6 0.003717464 0.000675827 0.003666301 6 6 -0.000565564 -0.002678099 0.001739590 7 1 0.000494246 0.000007052 -0.000986033 8 1 0.000107963 -0.000029409 -0.000008354 9 1 0.000022950 0.000102338 0.000011620 10 6 0.018858950 0.001078408 -0.019426245 11 6 0.034221804 -0.015893017 -0.019903865 12 1 0.000227558 -0.000050056 0.000143604 13 1 0.000096516 0.000178982 0.000022653 14 1 -0.001653047 0.000894343 0.000844354 15 16 -0.012580167 -0.006017102 0.025559258 16 8 -0.003906224 0.001694720 0.000943933 17 8 -0.034814444 0.024251535 0.017546640 18 1 0.001816299 -0.001149059 -0.001547552 19 1 -0.000924882 -0.000530112 0.000801711 ------------------------------------------------------------------- Cartesian Forces: Max 0.034814444 RMS 0.010030190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005438 at pt 28 Maximum DWI gradient std dev = 0.003865672 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564786 -1.149576 -0.213785 2 6 0 -1.462162 -1.381843 0.571606 3 6 0 -0.544138 -0.323366 0.871248 4 6 0 -0.804559 0.971934 0.353149 5 6 0 -1.958262 1.183653 -0.464882 6 6 0 -2.821195 0.149323 -0.739038 7 1 0 0.905584 -1.619005 1.823058 8 1 0 -3.257691 -1.956396 -0.453639 9 1 0 -1.254716 -2.376915 0.962091 10 6 0 0.728867 -0.608083 1.467355 11 6 0 0.239758 1.958800 0.451284 12 1 0 -2.135989 2.178494 -0.872143 13 1 0 -3.699809 0.299997 -1.362251 14 1 0 0.781661 2.085224 1.390266 15 16 0 1.996498 -0.274862 -0.221670 16 8 0 1.761825 -1.362404 -1.134389 17 8 0 1.602451 1.209946 -0.367028 18 1 0 0.150805 2.876099 -0.128845 19 1 0 1.161897 0.116329 2.153034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373524 0.000000 3 C 2.437814 1.432803 0.000000 4 C 2.814360 2.453657 1.419172 0.000000 5 C 2.423815 2.811084 2.460913 1.430045 0.000000 6 C 1.424351 2.430891 2.828682 2.436469 1.374646 7 H 4.051242 2.688605 2.164790 3.434848 4.614235 8 H 1.090231 2.145964 3.432998 3.904341 3.398315 9 H 2.146004 1.088890 2.174910 3.433401 3.899855 10 C 3.737326 2.490317 1.434207 2.467652 3.763578 11 C 4.239079 3.751121 2.449316 1.440185 2.504297 12 H 3.419555 3.900571 3.439870 2.174818 1.089568 13 H 2.169911 3.402272 3.916038 3.431700 2.149210 14 H 4.922969 4.210166 2.797933 2.197981 3.429516 15 S 4.644405 3.717125 2.766162 3.119429 4.222149 16 O 4.428586 3.647586 3.227947 3.774683 4.557378 17 O 4.791315 4.121924 2.914141 2.523688 3.562155 18 H 4.856717 4.606773 3.423406 2.184234 2.724969 19 H 4.592659 3.410443 2.178730 2.799750 4.210470 6 7 8 9 10 6 C 0.000000 7 H 4.855944 0.000000 8 H 2.169340 4.757103 0.000000 9 H 3.424847 2.445933 2.488581 0.000000 10 C 4.247914 1.086147 4.626101 2.705303 0.000000 11 C 3.749734 3.889187 5.327269 4.614413 2.803662 12 H 2.145870 5.562038 4.304728 4.989270 4.630947 13 H 1.087686 5.919324 2.472318 4.306612 5.333334 14 H 4.611097 3.731484 6.004252 4.923500 2.694927 15 S 4.863925 2.679127 5.521581 4.048494 2.137926 16 O 4.842075 3.089577 5.100175 3.811034 2.899151 17 O 4.564204 3.644868 5.801224 4.774467 2.726415 18 H 4.079267 4.958383 5.922528 5.546150 3.875762 19 H 4.922417 1.784927 5.533867 3.670781 1.087402 11 12 13 14 15 11 C 0.000000 12 H 2.728351 0.000000 13 H 4.643353 2.492888 0.000000 14 H 1.091480 3.693220 5.554004 0.000000 15 S 2.920317 4.849693 5.837748 3.105507 0.000000 16 O 3.982643 5.272541 5.713575 4.384147 1.439054 17 O 1.757086 3.894761 5.471054 2.127884 1.543068 18 H 1.088989 2.503711 4.794248 1.825147 3.652911 19 H 2.672264 4.927502 6.002262 2.145447 2.547314 16 17 18 19 16 O 0.000000 17 O 2.689094 0.000000 18 H 4.644504 2.222628 0.000000 19 H 3.654274 2.782229 3.720969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146334 0.8329729 0.7014165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3825750643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272218756486E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 6 -0.002502403 0.002904983 -0.000940129 2 6 0.001741092 0.002394466 0.002885698 3 6 -0.003335114 -0.001337482 -0.006765900 4 6 -0.000646161 -0.007020748 -0.005767218 5 6 0.003939584 0.000878404 0.004099455 6 6 -0.000644407 -0.002849681 0.002011260 7 1 0.000597909 -0.000011583 -0.001148845 8 1 0.000118513 -0.000038696 -0.000011726 9 1 0.000001679 0.000094395 0.000014237 10 6 0.020341606 0.001075401 -0.021453701 11 6 0.037728019 -0.018040657 -0.022221752 12 1 0.000242002 -0.000045465 0.000156456 13 1 0.000115335 0.000203592 0.000018008 14 1 -0.001820967 0.000989800 0.000731527 15 16 -0.013779921 -0.007029011 0.028802580 16 8 -0.004514462 0.002047192 0.001137828 17 8 -0.038522184 0.027595603 0.019316502 18 1 0.001888244 -0.001209107 -0.001608800 19 1 -0.000948363 -0.000601405 0.000744520 ------------------------------------------------------------------- Cartesian Forces: Max 0.038522184 RMS 0.011135011 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 = 0.000006598 at pt 28 Maximum DWI gradient std dev = 0.003246700 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12558 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566125 -1.148061 -0.214245 2 6 0 -1.461273 -1.380629 0.573138 3 6 0 -0.545762 -0.324210 0.867668 4 6 0 -0.804759 0.968337 0.349982 5 6 0 -1.956211 1.184151 -0.462707 6 6 0 -2.821537 0.147854 -0.737946 7 1 0 0.909539 -1.619171 1.815624 8 1 0 -3.256978 -1.956661 -0.453711 9 1 0 -1.254801 -2.376398 0.962201 10 6 0 0.739494 -0.607583 1.456002 11 6 0 0.259578 1.949192 0.439441 12 1 0 -2.134520 2.178263 -0.871168 13 1 0 -3.699066 0.301299 -1.362136 14 1 0 0.770763 2.091530 1.395071 15 16 0 1.993763 -0.276276 -0.215888 16 8 0 1.759989 -1.361536 -1.133913 17 8 0 1.587218 1.220977 -0.359416 18 1 0 0.162318 2.868629 -0.138698 19 1 0 1.156330 0.112707 2.157469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376502 0.000000 3 C 2.435392 1.428611 0.000000 4 C 2.810676 2.449174 1.416247 0.000000 5 C 2.423415 2.809989 2.456505 1.425791 0.000000 6 C 1.420878 2.430128 2.824889 2.433962 1.377845 7 H 4.052474 2.687270 2.166435 3.432509 4.611065 8 H 1.090163 2.147275 3.429524 3.900630 3.399525 9 H 2.147652 1.088833 2.173281 3.429957 3.898698 10 C 3.742854 2.494078 1.441638 2.468101 3.762789 11 C 4.243215 3.750588 2.449552 1.450135 2.511749 12 H 3.417932 3.899358 3.436578 2.173336 1.089446 13 H 2.168376 3.403217 3.912367 3.428308 2.150800 14 H 4.921348 4.208735 2.801284 2.199101 3.422143 15 S 4.642477 3.712066 2.761445 3.114642 4.218538 16 O 4.427936 3.645671 3.224726 3.769374 4.554249 17 O 4.783688 4.114767 2.905674 2.507713 3.545125 18 H 4.856326 4.604232 3.421749 2.187499 2.725915 19 H 4.590341 3.404703 2.179816 2.800890 4.207283 6 7 8 9 10 6 C 0.000000 7 H 4.854279 0.000000 8 H 2.167806 4.756432 0.000000 9 H 3.423013 2.446648 2.487911 0.000000 10 C 4.250299 1.086992 4.630206 2.711043 0.000000 11 C 3.758235 3.879374 5.331001 4.612738 2.792994 12 H 2.147626 5.559284 4.304854 4.987994 4.629969 13 H 1.087757 5.918243 2.473673 4.306628 5.335615 14 H 4.607847 3.737034 6.002378 4.924699 2.699982 15 S 4.862052 2.665699 5.518200 4.043708 2.116169 16 O 4.839983 3.080488 5.097726 3.809540 2.884009 17 O 4.553241 3.640945 5.794179 4.771252 2.712565 18 H 4.082291 4.951571 5.922350 5.543510 3.867848 19 H 4.920172 1.782460 5.529723 3.665768 1.088405 11 12 13 14 15 11 C 0.000000 12 H 2.738955 0.000000 13 H 4.651031 2.492357 0.000000 14 H 1.093069 3.685652 5.548557 0.000000 15 S 2.896474 4.847357 5.835733 3.114069 0.000000 16 O 3.960757 5.269384 5.711251 4.392948 1.440558 17 O 1.712045 3.876805 5.458576 2.121954 1.558090 18 H 1.090444 2.507704 4.795650 1.823880 3.640134 19 H 2.669918 4.926343 5.999838 2.155378 2.546650 16 17 18 19 16 O 0.000000 17 O 2.701678 0.000000 18 H 4.630043 2.189478 0.000000 19 H 3.656636 2.783637 3.722304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205714 0.8354194 0.7025794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6426136722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332882787683E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 6 -0.002686282 0.002924128 -0.000799532 2 6 0.001648851 0.002285824 0.003048557 3 6 -0.002708850 -0.002128502 -0.007041291 4 6 0.000108680 -0.006654580 -0.006606083 5 6 0.003959911 0.001041820 0.004313864 6 6 -0.000681066 -0.002774286 0.002237926 7 1 0.000705664 -0.000039577 -0.001299445 8 1 0.000118063 -0.000043433 -0.000009447 9 1 -0.000029108 0.000078773 0.000023387 10 6 0.020884665 0.000944880 -0.022737764 11 6 0.039119832 -0.019352794 -0.023483307 12 1 0.000244836 -0.000034305 0.000168256 13 1 0.000127658 0.000224178 0.000020296 14 1 -0.001876719 0.001011928 0.000526136 15 16 -0.014625818 -0.007598077 0.031241545 16 8 -0.005027638 0.002529809 0.001365351 17 8 -0.040243541 0.029447186 0.020027708 18 1 0.001856949 -0.001210180 -0.001601949 19 1 -0.000896087 -0.000652794 0.000605793 ------------------------------------------------------------------- Cartesian Forces: Max 0.040243541 RMS 0.011718386 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002860279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39131 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567495 -1.146610 -0.214593 2 6 0 -1.460482 -1.379536 0.574683 3 6 0 -0.546945 -0.325425 0.864081 4 6 0 -0.804512 0.965078 0.346504 5 6 0 -1.954240 1.184706 -0.460527 6 6 0 -2.821880 0.146514 -0.736775 7 1 0 0.914039 -1.619527 1.807508 8 1 0 -3.256316 -1.956926 -0.453749 9 1 0 -1.255087 -2.376001 0.962387 10 6 0 0.749946 -0.607189 1.444431 11 6 0 0.279114 1.939379 0.427511 12 1 0 -2.133094 2.178117 -0.870139 13 1 0 -3.698293 0.302684 -1.361987 14 1 0 0.760029 2.097631 1.398295 15 16 0 1.990963 -0.277724 -0.209850 16 8 0 1.758018 -1.360481 -1.133355 17 8 0 1.572068 1.232163 -0.351916 18 1 0 0.173089 2.861474 -0.148093 19 1 0 1.151379 0.108896 2.160779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379380 0.000000 3 C 2.433208 1.424587 0.000000 4 C 2.807519 2.445317 1.414082 0.000000 5 C 2.423138 2.809056 2.452665 1.421763 0.000000 6 C 1.417587 2.429435 2.821488 2.431731 1.380925 7 H 4.053840 2.686224 2.167770 3.430472 4.608116 8 H 1.090084 2.148505 3.426246 3.897417 3.400780 9 H 2.149209 1.088782 2.171633 3.427119 3.897709 10 C 3.748166 2.497793 1.448490 2.468564 3.761965 11 C 4.247211 3.750073 2.449960 1.459476 2.519130 12 H 3.416467 3.898308 3.433819 2.171822 1.089328 13 H 2.166950 3.404167 3.909079 3.425154 2.152281 14 H 4.919240 4.207100 2.804419 2.199256 3.414075 15 S 4.640530 3.707013 2.756189 3.109464 4.214993 16 O 4.427181 3.643693 3.220862 3.763611 4.550993 17 O 4.776337 4.108030 2.897403 2.491437 3.528300 18 H 4.855919 4.601860 3.420420 2.190124 2.726664 19 H 4.587887 3.398962 2.180451 2.801812 4.203984 6 7 8 9 10 6 C 0.000000 7 H 4.852769 0.000000 8 H 2.166402 4.755941 0.000000 9 H 3.421268 2.447772 2.487163 0.000000 10 C 4.252490 1.087925 4.634114 2.716840 0.000000 11 C 3.766443 3.869539 5.334518 4.611114 2.782232 12 H 2.149331 5.556700 4.305065 4.986886 4.628940 13 H 1.087832 5.917280 2.475092 4.306661 5.337666 14 H 4.603852 3.742785 6.000044 4.925859 2.705232 15 S 4.860153 2.651402 5.514811 4.039027 2.094114 16 O 4.837746 3.070519 5.095210 3.808178 2.868561 17 O 4.542415 3.637066 5.787396 4.768547 2.699252 18 H 4.085021 4.944973 5.922096 5.541119 3.860119 19 H 4.917725 1.780050 5.525500 3.660865 1.089533 11 12 13 14 15 11 C 0.000000 12 H 2.749480 0.000000 13 H 4.658416 2.491788 0.000000 14 H 1.094872 3.677286 5.542349 0.000000 15 S 2.872664 4.845099 5.833689 3.121480 0.000000 16 O 3.938595 5.266091 5.708741 4.400429 1.442043 17 O 1.667150 3.858965 5.446180 2.114635 1.573345 18 H 1.092164 2.511336 4.796722 1.821887 3.628091 19 H 2.667532 4.925028 5.997229 2.165549 2.544456 16 17 18 19 16 O 0.000000 17 O 2.714226 0.000000 18 H 4.616021 2.157161 0.000000 19 H 3.657650 2.784303 3.723523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265729 0.8379025 0.7037226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9127504536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394878206199E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002747215 0.002797417 -0.000544019 2 6 0.001440702 0.002024591 0.003072107 3 6 -0.001783010 -0.002832372 -0.007145808 4 6 0.001067583 -0.006080008 -0.007263422 5 6 0.003814466 0.001149856 0.004318266 6 6 -0.000678336 -0.002480780 0.002420673 7 1 0.000805654 -0.000076138 -0.001425963 8 1 0.000105843 -0.000042025 -0.000000515 9 1 -0.000066476 0.000058301 0.000039936 10 6 0.020610205 0.000688066 -0.023302130 11 6 0.038244550 -0.019591819 -0.023557457 12 1 0.000236901 -0.000018019 0.000181082 13 1 0.000131922 0.000240216 0.000031307 14 1 -0.001825390 0.000967704 0.000273541 15 16 -0.015094372 -0.007742380 0.032856728 16 8 -0.005446247 0.003127229 0.001616286 17 8 -0.039755935 0.029644961 0.019549541 18 1 0.001722527 -0.001150169 -0.001535173 19 1 -0.000783372 -0.000684632 0.000415020 ------------------------------------------------------------------- Cartesian Forces: Max 0.039755935 RMS 0.011748199 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= -0.0024042739 Current lowest Hessian eigenvalue = 0.0002596222 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65704 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568904 -1.145215 -0.214793 2 6 0 -1.459800 -1.378579 0.576248 3 6 0 -0.547625 -0.327008 0.860374 4 6 0 -0.803735 0.962060 0.342642 5 6 0 -1.952328 1.185315 -0.458336 6 6 0 -2.822222 0.145336 -0.735487 7 1 0 0.919225 -1.620140 1.798484 8 1 0 -3.255746 -1.957166 -0.453708 9 1 0 -1.255620 -2.375726 0.962704 10 6 0 0.760360 -0.606945 1.432424 11 6 0 0.298159 1.929475 0.415531 12 1 0 -2.131706 2.178076 -0.868993 13 1 0 -3.697504 0.304191 -1.361739 14 1 0 0.749547 2.103463 1.399953 15 16 0 1.988034 -0.279204 -0.203410 16 8 0 1.755848 -1.359147 -1.132683 17 8 0 1.557124 1.243412 -0.344631 18 1 0 0.183032 2.854656 -0.157157 19 1 0 1.147114 0.104824 2.162906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382143 0.000000 3 C 2.431259 1.420771 0.000000 4 C 2.804847 2.442045 1.412563 0.000000 5 C 2.422984 2.808291 2.449349 1.417983 0.000000 6 C 1.414502 2.428819 2.818453 2.429751 1.383866 7 H 4.055353 2.685511 2.168845 3.428677 4.605392 8 H 1.089998 2.149650 3.423178 3.894664 3.402074 9 H 2.150667 1.088733 2.170017 3.424835 3.896892 10 C 3.753273 2.501512 1.454796 2.468967 3.761097 11 C 4.251009 3.749595 2.450500 1.468120 2.526284 12 H 3.415170 3.897432 3.431541 2.170314 1.089216 13 H 2.165641 3.405118 3.906141 3.422222 2.153638 14 H 4.916649 4.205272 2.807310 2.198498 3.405344 15 S 4.638511 3.701897 2.750179 3.103689 4.211443 16 O 4.426259 3.641595 3.216143 3.757134 4.547482 17 O 4.769330 4.101790 2.889329 2.474906 3.511774 18 H 4.855455 4.599679 3.419388 2.192128 2.727117 19 H 4.585285 3.393223 2.180643 2.802503 4.200585 6 7 8 9 10 6 C 0.000000 7 H 4.851427 0.000000 8 H 2.165146 4.755664 0.000000 9 H 3.419627 2.449366 2.486346 0.000000 10 C 4.254487 1.088945 4.637855 2.722756 0.000000 11 C 3.774225 3.859799 5.337771 4.609597 2.771485 12 H 2.150969 5.554283 4.305364 4.985956 4.627841 13 H 1.087908 5.916439 2.476572 4.306714 5.339482 14 H 4.599120 3.748711 5.997261 4.926968 2.710624 15 S 4.858179 2.635913 5.511390 4.034416 2.071364 16 O 4.835283 3.059378 5.092612 3.806970 2.852469 17 O 4.531800 3.633151 5.780944 4.766426 2.686369 18 H 4.087350 4.938655 5.921720 5.539016 3.852630 19 H 4.915074 1.777705 5.521199 3.656056 1.090778 11 12 13 14 15 11 C 0.000000 12 H 2.759719 0.000000 13 H 4.665357 2.491178 0.000000 14 H 1.096864 3.668147 5.535394 0.000000 15 S 2.849040 4.842880 5.831587 3.127575 0.000000 16 O 3.916230 5.262562 5.705980 4.406422 1.443515 17 O 1.622813 3.841357 5.433945 2.106049 1.588706 18 H 1.094160 2.514454 4.797337 1.819292 3.616801 19 H 2.665219 4.923560 5.994430 2.175940 2.540487 16 17 18 19 16 O 0.000000 17 O 2.726506 0.000000 18 H 4.602341 2.125884 0.000000 19 H 3.657140 2.784283 3.724745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327389 0.8404516 0.7048557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1959156703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455179098499E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697953 0.002562618 -0.000194364 2 6 0.001152564 0.001646853 0.002969525 3 6 -0.000683787 -0.003380865 -0.007153705 4 6 0.002079103 -0.005451324 -0.007709730 5 6 0.003540957 0.001191649 0.004132522 6 6 -0.000644123 -0.002016253 0.002562728 7 1 0.000885311 -0.000120476 -0.001517521 8 1 0.000081653 -0.000033259 0.000016031 9 1 -0.000107117 0.000035833 0.000064083 10 6 0.019650109 0.000311427 -0.023175018 11 6 0.035061913 -0.018560607 -0.022363088 12 1 0.000219217 0.000001819 0.000196540 13 1 0.000126928 0.000251196 0.000052109 14 1 -0.001684069 0.000872260 0.000020913 15 16 -0.015127777 -0.007527936 0.033641259 16 8 -0.005779650 0.003809581 0.001873742 17 8 -0.036933972 0.028136587 0.017798755 18 1 0.001490234 -0.001028982 -0.001416975 19 1 -0.000629541 -0.000700120 0.000202195 ------------------------------------------------------------------- Cartesian Forces: Max 0.036933972 RMS 0.011221061 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560553 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92276 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570376 -1.143859 -0.214791 2 6 0 -1.459237 -1.377778 0.577853 3 6 0 -0.547717 -0.328985 0.856372 4 6 0 -0.802342 0.959144 0.338274 5 6 0 -1.950442 1.185976 -0.456118 6 6 0 -2.822567 0.144359 -0.734024 7 1 0 0.925274 -1.621119 1.788232 8 1 0 -3.255329 -1.957338 -0.453523 9 1 0 -1.256470 -2.375577 0.963233 10 6 0 0.770934 -0.606922 1.419677 11 6 0 0.316393 1.919695 0.403576 12 1 0 -2.130348 2.178171 -0.867635 13 1 0 -3.696720 0.305879 -1.361298 14 1 0 0.739326 2.109024 1.400107 15 16 0 1.984906 -0.280731 -0.196356 16 8 0 1.753371 -1.357404 -1.131850 17 8 0 1.542603 1.254619 -0.337738 18 1 0 0.191962 2.848250 -0.166020 19 1 0 1.143597 0.100342 2.163782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384786 0.000000 3 C 2.429519 1.417184 0.000000 4 C 2.802579 2.439286 1.411573 0.000000 5 C 2.422950 2.807706 2.446503 1.414442 0.000000 6 C 1.411633 2.428289 2.815734 2.427963 1.386651 7 H 4.057025 2.685168 2.169717 3.427068 4.602894 8 H 1.089909 2.150714 3.420310 3.892294 3.403404 9 H 2.152027 1.088685 2.168475 3.423035 3.896256 10 C 3.758210 2.505305 1.460617 2.469249 3.760183 11 C 4.254547 3.749208 2.451177 1.475970 2.532974 12 H 3.414047 3.896742 3.429688 2.168834 1.089111 13 H 2.164455 3.406073 3.903503 3.419462 2.154857 14 H 4.913580 4.203281 2.809985 2.196919 3.395945 15 S 4.636370 3.696625 2.743126 3.097074 4.207811 16 O 4.425086 3.639279 3.210245 3.749577 4.543526 17 O 4.762816 4.096202 2.881517 2.458264 3.495725 18 H 4.854876 4.597730 3.418660 2.193553 2.727124 19 H 4.582493 3.387441 2.180409 2.802980 4.197089 6 7 8 9 10 6 C 0.000000 7 H 4.850257 0.000000 8 H 2.164046 4.755623 0.000000 9 H 3.418101 2.451497 2.485469 0.000000 10 C 4.256301 1.090069 4.641476 2.728891 0.000000 11 C 3.781404 3.850373 5.340711 4.608304 2.760952 12 H 2.152536 5.552032 4.305753 4.985214 4.626659 13 H 1.087982 5.915715 2.478111 4.306793 5.341063 14 H 4.593637 3.754888 5.994040 4.928053 2.716200 15 S 4.856087 2.618788 5.507922 4.029831 2.047362 16 O 4.832469 3.046665 5.089903 3.805941 2.835259 17 O 4.521552 3.629148 5.774965 4.765045 2.673820 18 H 4.089137 4.932759 5.921161 5.537286 3.845498 19 H 4.912196 1.775424 5.516782 3.651275 1.092150 11 12 13 14 15 11 C 0.000000 12 H 2.769355 0.000000 13 H 4.671643 2.490523 0.000000 14 H 1.098995 3.658205 5.527675 0.000000 15 S 2.825904 4.840675 5.829414 3.132266 0.000000 16 O 3.893818 5.258647 5.702863 4.410806 1.444985 17 O 1.579704 3.824174 5.422019 2.096513 1.604033 18 H 1.096421 2.516821 4.797310 1.816264 3.606397 19 H 2.663200 4.921949 5.991419 2.186650 2.534417 16 17 18 19 16 O 0.000000 17 O 2.738193 0.000000 18 H 4.588938 2.096039 0.000000 19 H 3.654865 2.783732 3.726203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391867 0.8431014 0.7059838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4944511671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510818627769E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 6 -0.002554280 0.002256160 0.000229238 2 6 0.000820993 0.001187280 0.002751593 3 6 0.000478044 -0.003744719 -0.007118480 4 6 0.002990299 -0.004870586 -0.007918002 5 6 0.003164500 0.001157659 0.003773216 6 6 -0.000590343 -0.001432752 0.002664826 7 1 0.000931437 -0.000172250 -0.001563402 8 1 0.000045217 -0.000016164 0.000041712 9 1 -0.000147649 0.000013871 0.000095501 10 6 0.018094606 -0.000177670 -0.022349381 11 6 0.029638081 -0.016134846 -0.019876905 12 1 0.000192399 0.000023712 0.000215568 13 1 0.000111156 0.000256282 0.000083475 14 1 -0.001474823 0.000744139 -0.000190544 15 16 -0.014621665 -0.007031203 0.033555532 16 8 -0.006039609 0.004537225 0.002113262 17 8 -0.031754794 0.024957705 0.014753242 18 1 0.001170859 -0.000849958 -0.001254865 19 1 -0.000454429 -0.000703886 -0.000005586 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555532 RMS 0.010163409 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787031 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18842 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571953 -1.142510 -0.214495 2 6 0 -1.458810 -1.377172 0.579523 3 6 0 -0.547073 -0.331443 0.851793 4 6 0 -0.800213 0.956141 0.333193 5 6 0 -1.948547 1.186687 -0.453852 6 6 0 -2.822927 0.143635 -0.732287 7 1 0 0.932419 -1.622663 1.776275 8 1 0 -3.255178 -1.957368 -0.453067 9 1 0 -1.257747 -2.375564 0.964111 10 6 0 0.781929 -0.607245 1.405762 11 6 0 0.333256 1.910430 0.391798 12 1 0 -2.129023 2.178451 -0.865909 13 1 0 -3.695990 0.307836 -1.360505 14 1 0 0.729305 2.114380 1.398836 15 16 0 1.981506 -0.282342 -0.188364 16 8 0 1.750406 -1.355043 -1.130784 17 8 0 1.528911 1.265622 -0.331559 18 1 0 0.199522 2.842420 -0.174818 19 1 0 1.140907 0.095179 2.163298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387306 0.000000 3 C 2.427950 1.413840 0.000000 4 C 2.800600 2.436960 1.410991 0.000000 5 C 2.423032 2.807326 2.444086 1.411121 0.000000 6 C 1.408994 2.427862 2.813275 2.426270 1.389254 7 H 4.058859 2.685229 2.170441 3.425599 4.600639 8 H 1.089820 2.151699 3.417620 3.890192 3.404757 9 H 2.153294 1.088633 2.167050 3.421645 3.895826 10 C 3.763013 2.509257 1.466014 2.469363 3.759236 11 C 4.257731 3.749008 2.452053 1.482853 2.538809 12 H 3.413108 3.896269 3.428211 2.167400 1.089017 13 H 2.163400 3.407042 3.901104 3.416787 2.155912 14 H 4.910038 4.201196 2.812551 2.194661 3.385847 15 S 4.634065 3.691080 2.734602 3.089308 4.204027 16 O 4.423522 3.636579 3.202621 3.740383 4.538820 17 O 4.757088 4.091565 2.874134 2.441822 3.480503 18 H 4.854103 4.596091 3.418295 2.194447 2.726447 19 H 4.579421 3.381521 2.179754 2.803299 4.193517 6 7 8 9 10 6 C 0.000000 7 H 4.849259 0.000000 8 H 2.163103 4.755835 0.000000 9 H 3.416711 2.454241 2.484555 0.000000 10 C 4.257941 1.091330 4.645031 2.735377 0.000000 11 C 3.787694 3.841681 5.343268 4.607448 2.751021 12 H 2.154028 5.549957 4.306235 4.984692 4.625390 13 H 1.088053 5.915098 2.479699 4.306914 5.342412 14 H 4.587360 3.761542 5.990391 4.929195 2.722142 15 S 4.853852 2.599393 5.504419 4.025237 2.021332 16 O 4.829100 3.031784 5.087039 3.805133 2.816242 17 O 4.511977 3.625046 5.769743 4.764710 2.661559 18 H 4.090161 4.927562 5.920333 5.536078 3.838961 19 H 4.909046 1.773199 5.512157 3.646390 1.093675 11 12 13 14 15 11 C 0.000000 12 H 2.777856 0.000000 13 H 4.676932 2.489821 0.000000 14 H 1.101170 3.647357 5.519130 0.000000 15 S 2.803848 4.838493 5.827193 3.135520 0.000000 16 O 3.871677 5.254114 5.699225 4.413448 1.446462 17 O 1.539030 3.807791 5.410700 2.086631 1.619117 18 H 1.098884 2.518052 4.796351 1.813036 3.597192 19 H 2.661888 4.920219 5.988153 2.197951 2.525755 16 17 18 19 16 O 0.000000 17 O 2.748765 0.000000 18 H 4.575785 2.068365 0.000000 19 H 3.650426 2.782947 3.728314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460604 0.8458927 0.7071035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8095105084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559122235080E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002333446 0.001910218 0.000707678 2 6 0.000482954 0.000677010 0.002421006 3 6 0.001600852 -0.003919247 -0.007067633 4 6 0.003654839 -0.004382197 -0.007850032 5 6 0.002693613 0.001038151 0.003248256 6 6 -0.000535869 -0.000787364 0.002721318 7 1 0.000928369 -0.000231705 -0.001550468 8 1 -0.000004187 0.000009984 0.000079196 9 1 -0.000184338 -0.000005486 0.000132895 10 6 0.015970352 -0.000773582 -0.020749601 11 6 0.022276472 -0.012357029 -0.016212350 12 1 0.000156286 0.000046045 0.000237847 13 1 0.000082118 0.000253795 0.000126049 14 1 -0.001220421 0.000603202 -0.000330187 15 16 -0.013411949 -0.006311899 0.032485899 16 8 -0.006234460 0.005257201 0.002297944 17 8 -0.024427785 0.020297405 0.010540314 18 1 0.000785426 -0.000623724 -0.001056393 19 1 -0.000278826 -0.000700776 -0.000181738 ------------------------------------------------------------------- Cartesian Forces: Max 0.032485899 RMS 0.008663548 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003418467 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45396 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573703 -1.141125 -0.213732 2 6 0 -1.458542 -1.376840 0.581275 3 6 0 -0.545430 -0.334550 0.846182 4 6 0 -0.797189 0.952795 0.327097 5 6 0 -1.946624 1.187433 -0.451538 6 6 0 -2.823339 0.143257 -0.730117 7 1 0 0.940907 -1.625150 1.761948 8 1 0 -3.255529 -1.957110 -0.452071 9 1 0 -1.259636 -2.375716 0.965568 10 6 0 0.793596 -0.608162 1.390187 11 6 0 0.347715 1.902409 0.380510 12 1 0 -2.127777 2.179000 -0.863558 13 1 0 -3.695446 0.310185 -1.359064 14 1 0 0.719406 2.119672 1.396230 15 16 0 1.977797 -0.284087 -0.178972 16 8 0 1.746641 -1.351714 -1.129389 17 8 0 1.516845 1.276108 -0.326686 18 1 0 0.205044 2.837492 -0.183665 19 1 0 1.139153 0.088852 2.161312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389669 0.000000 3 C 2.426494 1.410787 0.000000 4 C 2.798750 2.434994 1.410705 0.000000 5 C 2.423213 2.807209 2.442100 1.408023 0.000000 6 C 1.406630 2.427574 2.811030 2.424529 1.391596 7 H 4.060796 2.685703 2.171053 3.424262 4.598693 8 H 1.089735 2.152598 3.415084 3.888198 3.406080 9 H 2.154468 1.088576 2.165803 3.420598 3.895660 10 C 3.767666 2.513430 1.470985 2.469280 3.758313 11 C 4.260388 3.749180 2.453272 1.488430 2.543126 12 H 3.412382 3.896077 3.427092 2.166033 1.088936 13 H 2.162497 3.408036 3.898896 3.414086 2.156744 14 H 4.906052 4.199191 2.815238 2.191964 3.375061 15 S 4.631616 3.685174 2.723997 3.080021 4.200088 16 O 4.421329 3.633208 3.192349 3.728697 4.532875 17 O 4.752721 4.088453 2.867545 2.426255 3.466853 18 H 4.853013 4.594915 3.418427 2.194865 2.724725 19 H 4.575912 3.375321 2.178682 2.803598 4.189974 6 7 8 9 10 6 C 0.000000 7 H 4.848422 0.000000 8 H 2.162322 4.756274 0.000000 9 H 3.415514 2.457633 2.483650 0.000000 10 C 4.259406 1.092781 4.648547 2.742319 0.000000 11 C 3.792584 3.834569 5.345320 4.607410 2.742485 12 H 2.155427 5.548121 4.306803 4.984456 4.624073 13 H 1.088122 5.914558 2.481288 4.307104 5.343523 14 H 4.580242 3.769151 5.986357 4.930577 2.728849 15 S 4.851525 2.576968 5.501026 4.020678 1.992389 16 O 4.824840 3.013935 5.083991 3.804619 2.794535 17 O 4.503699 3.620965 5.765845 4.765982 2.649757 18 H 4.090064 4.923624 5.919106 5.535663 3.833527 19 H 4.905575 1.771043 5.507173 3.641166 1.095386 11 12 13 14 15 11 C 0.000000 12 H 2.784289 0.000000 13 H 4.680646 2.489093 0.000000 14 H 1.103197 3.635466 5.509701 0.000000 15 S 2.784053 4.836444 5.825071 3.137334 0.000000 16 O 3.850468 5.248592 5.694819 4.414123 1.447948 17 O 1.503078 3.792982 5.400628 2.077486 1.633555 18 H 1.101376 2.517522 4.794024 1.809946 3.589837 19 H 2.662070 4.918474 5.984595 2.210377 2.513828 16 17 18 19 16 O 0.000000 17 O 2.757278 0.000000 18 H 4.562933 2.044309 0.000000 19 H 3.643210 2.782509 3.731823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535065 0.8488550 0.7081890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1379542870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598238784278E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002061386 0.001555621 0.001214364 2 6 0.000182329 0.000150454 0.001971938 3 6 0.002558984 -0.003908847 -0.006994055 4 6 0.003939240 -0.003968921 -0.007452999 5 6 0.002128585 0.000826819 0.002565269 6 6 -0.000513716 -0.000156954 0.002717056 7 1 0.000855661 -0.000298960 -0.001460279 8 1 -0.000067313 0.000044789 0.000132461 9 1 -0.000212045 -0.000020455 0.000172063 10 6 0.013250411 -0.001466980 -0.018212264 11 6 0.013872484 -0.007664845 -0.011821850 12 1 0.000110429 0.000065990 0.000260229 13 1 0.000036144 0.000240697 0.000179659 14 1 -0.000943831 0.000470319 -0.000384110 15 16 -0.011274649 -0.005388670 0.030214048 16 8 -0.006360718 0.005889029 0.002367800 17 8 -0.015749555 0.014703711 0.005660263 18 1 0.000378467 -0.000377592 -0.000834843 19 1 -0.000129518 -0.000695204 -0.000294752 ------------------------------------------------------------------- Cartesian Forces: Max 0.030214048 RMS 0.006935307 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 = 0.000005857 at pt 33 Maximum DWI gradient std dev = 0.004432446 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71913 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575717 -1.139667 -0.212203 2 6 0 -1.458465 -1.376947 0.583040 3 6 0 -0.542426 -0.338533 0.838918 4 6 0 -0.793143 0.948832 0.319686 5 6 0 -1.944734 1.188147 -0.449283 6 6 0 -2.823902 0.143362 -0.727307 7 1 0 0.950603 -1.629240 1.744792 8 1 0 -3.256859 -1.956295 -0.449969 9 1 0 -1.262370 -2.376076 0.967931 10 6 0 0.805795 -0.610133 1.372908 11 6 0 0.358141 1.896810 0.370258 12 1 0 -2.126766 2.179929 -0.860233 13 1 0 -3.695430 0.313025 -1.356441 14 1 0 0.709738 2.125094 1.392389 15 16 0 1.973974 -0.285974 -0.167781 16 8 0 1.741620 -1.346911 -1.127574 17 8 0 1.507789 1.285477 -0.324036 18 1 0 0.207494 2.834001 -0.192560 19 1 0 1.138346 0.080625 2.157925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391749 0.000000 3 C 2.425065 1.408156 0.000000 4 C 2.796838 2.433363 1.410592 0.000000 5 C 2.423440 2.807464 2.440632 1.405257 0.000000 6 C 1.404667 2.427502 2.808989 2.422593 1.393488 7 H 4.062565 2.686433 2.171558 3.423160 4.597239 8 H 1.089665 2.153364 3.412702 3.886133 3.407226 9 H 2.155529 1.088510 2.164843 3.419855 3.895870 10 C 3.771950 2.517691 1.475334 2.469059 3.757606 11 C 4.262273 3.750042 2.455081 1.492204 2.545012 12 H 3.411922 3.896283 3.426354 2.164800 1.088874 13 H 2.161794 3.409048 3.896867 3.411294 2.157246 14 H 4.901794 4.197670 2.818457 2.189277 3.363903 15 S 4.629303 3.679074 2.710806 3.069088 4.196254 16 O 4.418173 3.628724 3.178173 3.713491 4.525020 17 O 4.750668 4.087780 2.862386 2.412881 3.456165 18 H 4.851462 4.594459 3.419254 2.194888 2.721549 19 H 4.571748 3.368710 2.177261 2.804204 4.186828 6 7 8 9 10 6 C 0.000000 7 H 4.847708 0.000000 8 H 2.161696 4.756751 0.000000 9 H 3.414643 2.461407 2.482871 0.000000 10 C 4.260676 1.094461 4.651902 2.749521 0.000000 11 C 3.795343 3.830584 5.346721 4.608777 2.736871 12 H 2.156680 5.546721 4.307409 4.984631 4.622908 13 H 1.088190 5.914023 2.482711 4.307408 5.344399 14 H 4.572415 3.778521 5.982133 4.932535 2.736982 15 S 4.849433 2.551389 5.498292 4.016502 1.960469 16 O 4.819244 2.992641 5.080875 3.804507 2.769660 17 O 4.497844 3.617469 5.764271 4.769689 2.639271 18 H 4.088380 4.921997 5.917342 5.536438 3.830237 19 H 4.901827 1.769057 5.501635 3.635231 1.097265 11 12 13 14 15 11 C 0.000000 12 H 2.787298 0.000000 13 H 4.682019 2.488424 0.000000 14 H 1.104756 3.622578 5.499560 0.000000 15 S 2.768564 4.834897 5.823560 3.137781 0.000000 16 O 3.831350 5.241611 5.689401 4.412461 1.449407 17 O 1.475622 3.781209 5.393052 2.070738 1.646573 18 H 1.103534 2.514432 4.789860 1.807446 3.585429 19 H 2.665146 4.917044 5.980818 2.224771 2.498315 16 17 18 19 16 O 0.000000 17 O 2.762213 0.000000 18 H 4.550584 2.026321 0.000000 19 H 3.632672 2.783575 3.737961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615096 0.8519240 0.7091590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4636789535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628022217863E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001795043 0.001227117 0.001690951 2 6 -0.000024808 -0.000334828 0.001405416 3 6 0.003152791 -0.003716631 -0.006830083 4 6 0.003769319 -0.003551647 -0.006704691 5 6 0.001500262 0.000538471 0.001774222 6 6 -0.000576261 0.000338031 0.002632548 7 1 0.000693940 -0.000369553 -0.001274600 8 1 -0.000141652 0.000083680 0.000203882 9 1 -0.000222790 -0.000029770 0.000201169 10 6 0.009967399 -0.002212453 -0.014592016 11 6 0.006369352 -0.003218801 -0.007754886 12 1 0.000057035 0.000077694 0.000272826 13 1 -0.000028839 0.000213659 0.000240305 14 1 -0.000674622 0.000365912 -0.000367049 15 16 -0.008051623 -0.004228896 0.026513532 16 8 -0.006387349 0.006311981 0.002235487 17 8 -0.007598518 0.009361787 0.001281341 18 1 0.000036502 -0.000167188 -0.000623050 19 1 -0.000045093 -0.000688566 -0.000305302 ------------------------------------------------------------------- Cartesian Forces: Max 0.026513532 RMS 0.005324220 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 = 0.000003898 at pt 33 Maximum DWI gradient std dev = 0.004972569 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98366 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578109 -1.138140 -0.209572 2 6 0 -1.458571 -1.377698 0.584544 3 6 0 -0.537952 -0.343472 0.829587 4 6 0 -0.788224 0.944180 0.310998 5 6 0 -1.943072 1.188679 -0.447372 6 6 0 -2.824835 0.144018 -0.723721 7 1 0 0.960158 -1.635725 1.725662 8 1 0 -3.259900 -1.954602 -0.445857 9 1 0 -1.266006 -2.376695 0.971348 10 6 0 0.817331 -0.613774 1.355464 11 6 0 0.363506 1.894494 0.361348 12 1 0 -2.126302 2.181245 -0.855785 13 1 0 -3.696604 0.316271 -1.351930 14 1 0 0.700770 2.130814 1.387390 15 16 0 1.970783 -0.287822 -0.155084 16 8 0 1.734948 -1.340201 -1.125427 17 8 0 1.502976 1.293137 -0.324224 18 1 0 0.206297 2.832264 -0.201493 19 1 0 1.137845 0.069779 2.154268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.423548 1.406133 0.000000 4 C 2.794769 2.432141 1.410538 0.000000 5 C 2.423615 2.808182 2.439769 1.403060 0.000000 6 C 1.403265 2.427727 2.807178 2.420472 1.394701 7 H 4.063502 2.686815 2.171912 3.422576 4.596530 8 H 1.089624 2.153911 3.410499 3.883934 3.407969 9 H 2.156433 1.088436 2.164291 3.419437 3.896548 10 C 3.775355 2.521433 1.478649 2.468996 3.757510 11 C 4.263322 3.751936 2.457715 1.494026 2.544112 12 H 3.411750 3.896985 3.426008 2.163831 1.088835 13 H 2.161325 3.410023 3.895043 3.408559 2.157359 14 H 4.897692 4.197257 2.822705 2.187195 3.353188 15 S 4.628004 3.673601 2.695631 3.057316 4.193298 16 O 4.413851 3.622702 3.159371 3.694335 4.514735 17 O 4.751789 4.090230 2.859223 2.403097 3.449830 18 H 4.849442 4.594934 3.420867 2.194671 2.716913 19 H 4.566740 3.361636 2.175741 2.805702 4.184796 6 7 8 9 10 6 C 0.000000 7 H 4.846972 0.000000 8 H 2.161179 4.756687 0.000000 9 H 3.414265 2.464515 2.482388 0.000000 10 C 4.261764 1.096280 4.654717 2.756035 0.000000 11 C 3.795663 3.831422 5.347540 4.611992 2.735989 12 H 2.157703 5.546113 4.307936 4.985313 4.622416 13 H 1.088255 5.913315 2.483655 4.307841 5.345145 14 H 4.564432 3.790584 5.978154 4.935477 2.747247 15 S 4.848483 2.524958 5.497522 4.013607 1.928328 16 O 4.812058 2.969233 5.078170 3.804801 2.743089 17 O 4.495555 3.615926 5.766072 4.776342 2.632066 18 H 4.084991 4.923937 5.915092 5.538636 3.830490 19 H 4.898078 1.767490 5.495355 3.628090 1.099119 11 12 13 14 15 11 C 0.000000 12 H 2.786177 0.000000 13 H 4.680876 2.487999 0.000000 14 H 1.105603 3.609254 5.489385 0.000000 15 S 2.759084 4.834602 5.823800 3.137190 0.000000 16 O 3.815050 5.232833 5.683042 4.408142 1.450753 17 O 1.459462 3.773983 5.389442 2.067573 1.657373 18 H 1.104951 2.508574 4.783970 1.805848 3.584759 19 H 2.672779 4.916641 5.977130 2.242097 2.480881 16 17 18 19 16 O 0.000000 17 O 2.762283 0.000000 18 H 4.538710 2.016271 0.000000 19 H 3.619527 2.787982 3.748161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696419 0.8548176 0.7098671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7533841044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000097 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650245887153E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633626 0.000950891 0.002035102 2 6 -0.000108082 -0.000692682 0.000767677 3 6 0.003168359 -0.003354193 -0.006428601 4 6 0.003248510 -0.003050160 -0.005737212 5 6 0.000921665 0.000229957 0.001018380 6 6 -0.000762611 0.000574652 0.002477112 7 1 0.000457174 -0.000424334 -0.001007392 8 1 -0.000215123 0.000114970 0.000284222 9 1 -0.000208398 -0.000034102 0.000198892 10 6 0.006485231 -0.002863458 -0.010186837 11 6 0.001904918 -0.000480065 -0.005183384 12 1 0.000007172 0.000072552 0.000259170 13 1 -0.000104177 0.000175511 0.000296674 14 1 -0.000453746 0.000296902 -0.000327169 15 16 -0.004072515 -0.002826171 0.021611243 16 8 -0.006244228 0.006429843 0.001846286 17 8 -0.002187146 0.005607170 -0.001250945 18 1 -0.000145200 -0.000051771 -0.000475374 19 1 -0.000058178 -0.000675513 -0.000197845 ------------------------------------------------------------------- Cartesian Forces: Max 0.021611243 RMS 0.004048079 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 = 0.000002038 at pt 33 Maximum DWI gradient std dev = 0.004028453 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24798 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581130 -1.136596 -0.205664 2 6 0 -1.458803 -1.379198 0.585353 3 6 0 -0.532545 -0.349177 0.818395 4 6 0 -0.782817 0.939043 0.301336 5 6 0 -1.941804 1.188848 -0.446097 6 6 0 -2.826510 0.145074 -0.719304 7 1 0 0.967296 -1.645049 1.706711 8 1 0 -3.265361 -1.951907 -0.438816 9 1 0 -1.270202 -2.377640 0.975301 10 6 0 0.826421 -0.619497 1.340632 11 6 0 0.365260 1.894626 0.352952 12 1 0 -2.126596 2.182678 -0.850645 13 1 0 -3.699740 0.319703 -1.344923 14 1 0 0.692821 2.136941 1.381070 15 16 0 1.969329 -0.289239 -0.141906 16 8 0 1.726524 -1.331396 -1.123292 17 8 0 1.502031 1.299243 -0.326592 18 1 0 0.202605 2.831566 -0.211124 19 1 0 1.135948 0.055957 2.152640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394340 0.000000 3 C 2.421865 1.404708 0.000000 4 C 2.792715 2.431432 1.410496 0.000000 5 C 2.423682 2.809277 2.439359 1.401538 0.000000 6 C 1.402396 2.428200 2.805545 2.418424 1.395282 7 H 4.062885 2.685903 2.172075 3.422792 4.596566 8 H 1.089616 2.154198 3.408461 3.881809 3.408254 9 H 2.157174 1.088355 2.164121 3.419380 3.897596 10 C 3.777542 2.523854 1.480740 2.469581 3.758401 11 C 4.263985 3.754881 2.461167 1.494618 2.541485 12 H 3.411771 3.898076 3.425928 2.163199 1.088810 13 H 2.161020 3.410869 3.893388 3.406199 2.157230 14 H 4.894132 4.198319 2.828234 2.185931 3.343452 15 S 4.629121 3.670014 2.680512 3.046219 4.192163 16 O 4.408613 3.614977 3.136606 3.671682 4.501872 17 O 4.756064 4.095391 2.857934 2.396783 3.447676 18 H 4.847218 4.596214 3.423081 2.194383 2.711499 19 H 4.560751 3.353921 2.174445 2.808706 4.184427 6 7 8 9 10 6 C 0.000000 7 H 4.845932 0.000000 8 H 2.160693 4.755295 0.000000 9 H 3.414362 2.465371 2.482263 0.000000 10 C 4.262840 1.098005 4.656654 2.760500 0.000000 11 C 3.794477 3.837239 5.348282 4.616742 2.740254 12 H 2.158463 5.546506 4.308270 4.986381 4.623222 13 H 1.088313 5.912186 2.483934 4.308335 5.346067 14 H 4.556841 3.805893 5.974769 4.939590 2.759970 15 S 4.849958 2.501934 5.500418 4.012996 1.900850 16 O 4.803466 2.946815 5.076658 3.805140 2.718070 17 O 4.496955 3.617888 5.771534 4.785360 2.630142 18 H 4.080567 4.929799 5.912719 5.541895 3.834961 19 H 4.894597 1.766555 5.488049 3.619127 1.100637 11 12 13 14 15 11 C 0.000000 12 H 2.782258 0.000000 13 H 4.678395 2.487925 0.000000 14 H 1.105911 3.596075 5.479780 0.000000 15 S 2.754485 4.836247 5.827212 3.136125 0.000000 16 O 3.799941 5.222029 5.676230 4.401105 1.451951 17 O 1.452071 3.771210 5.390262 2.067043 1.666059 18 H 1.105665 2.501043 4.777369 1.804965 3.586855 19 H 2.685803 4.918013 5.973808 2.263222 2.465488 16 17 18 19 16 O 0.000000 17 O 2.757787 0.000000 18 H 4.525995 2.012425 0.000000 19 H 3.606281 2.797565 3.763312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774251 0.8571418 0.7101955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9814196269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667088357752E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 6 -0.001641039 0.000714976 0.002174182 2 6 -0.000131646 -0.000872693 0.000150656 3 6 0.002642800 -0.002867669 -0.005660109 4 6 0.002622937 -0.002505625 -0.004800738 5 6 0.000508339 -0.000043851 0.000433126 6 6 -0.001037776 0.000571391 0.002309677 7 1 0.000215253 -0.000433834 -0.000724510 8 1 -0.000269668 0.000128468 0.000348643 9 1 -0.000170035 -0.000037618 0.000151283 10 6 0.003472710 -0.003193830 -0.005954418 11 6 0.000375620 0.000367856 -0.004063902 12 1 -0.000022995 0.000048319 0.000210152 13 1 -0.000169765 0.000139228 0.000337080 14 1 -0.000305669 0.000246013 -0.000302430 15 16 -0.000312537 -0.001359494 0.016471290 16 8 -0.005851845 0.006297937 0.001280809 17 8 0.000388063 0.003476245 -0.001913093 18 1 -0.000168410 -0.000030322 -0.000412687 19 1 -0.000144336 -0.000645496 -0.000035011 ------------------------------------------------------------------- Cartesian Forces: Max 0.016471290 RMS 0.003079885 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 = 0.000001044 at pt 33 Maximum DWI gradient std dev = 0.003710819 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51248 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585191 -1.135138 -0.200566 2 6 0 -1.459185 -1.381359 0.585073 3 6 0 -0.527170 -0.355282 0.806267 4 6 0 -0.777288 0.933666 0.290966 5 6 0 -1.940940 1.188479 -0.445619 6 6 0 -2.829335 0.146269 -0.713994 7 1 0 0.970568 -1.656746 1.689838 8 1 0 -3.273570 -1.948434 -0.428547 9 1 0 -1.274323 -2.379043 0.978514 10 6 0 0.832011 -0.627055 1.330377 11 6 0 0.365796 1.895423 0.343941 12 1 0 -2.127450 2.183705 -0.845865 13 1 0 -3.705343 0.323259 -1.335133 14 1 0 0.685761 2.143339 1.373213 15 16 0 1.970331 -0.289851 -0.129254 16 8 0 1.716668 -1.320479 -1.121611 17 8 0 1.503902 1.304156 -0.329813 18 1 0 0.198511 2.830528 -0.222566 19 1 0 1.131010 0.039562 2.154825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394900 0.000000 3 C 2.420195 1.403714 0.000000 4 C 2.791070 2.431219 1.410490 0.000000 5 C 2.423697 2.810423 2.439090 1.400561 0.000000 6 C 1.401862 2.428690 2.804053 2.416782 1.395519 7 H 4.060681 2.683289 2.172032 3.423753 4.596995 8 H 1.089629 2.154296 3.406701 3.880158 3.408287 9 H 2.157755 1.088275 2.164143 3.419621 3.898685 10 C 3.778784 2.524684 1.481865 2.471046 3.760263 11 C 4.264870 3.758457 2.465118 1.494799 2.538544 12 H 3.411841 3.899211 3.425915 2.162850 1.088788 13 H 2.160764 3.411472 3.891888 3.404452 2.157071 14 H 4.891250 4.200649 2.834737 2.185195 3.334586 15 S 4.633830 3.669228 2.667769 3.036938 4.193279 16 O 4.403257 3.605900 3.111772 3.646418 4.486639 17 O 4.763145 4.102303 2.858263 2.393002 3.448728 18 H 4.845203 4.597850 3.425565 2.194079 2.706165 19 H 4.553893 3.345481 2.173492 2.813359 4.185593 6 7 8 9 10 6 C 0.000000 7 H 4.844433 0.000000 8 H 2.160232 4.752404 0.000000 9 H 3.414651 2.463175 2.482384 0.000000 10 C 4.264145 1.099397 4.657859 2.762229 0.000000 11 C 3.793103 3.846439 5.349482 4.622091 2.748328 12 H 2.158977 5.547664 4.308401 4.987470 4.625452 13 H 1.088360 5.910585 2.483730 4.308742 5.347487 14 H 4.549794 3.823874 5.972039 4.944659 2.774582 15 S 4.854783 2.485362 5.508083 4.014929 1.881490 16 O 4.794126 2.928138 5.077119 3.804880 2.697351 17 O 4.501694 3.623587 5.780427 4.795437 2.633865 18 H 4.076102 4.938521 5.910690 5.545400 3.842894 19 H 4.891404 1.766187 5.479622 3.608183 1.101587 11 12 13 14 15 11 C 0.000000 12 H 2.777593 0.000000 13 H 4.676019 2.488049 0.000000 14 H 1.106003 3.583308 5.470797 0.000000 15 S 2.752066 4.839817 5.834666 3.134955 0.000000 16 O 3.783480 5.208894 5.669715 4.391463 1.453035 17 O 1.448732 3.771821 5.395281 2.067337 1.672914 18 H 1.106045 2.493387 4.771192 1.804481 3.589543 19 H 2.703529 4.921285 5.970811 2.288021 2.455604 16 17 18 19 16 O 0.000000 17 O 2.749713 0.000000 18 H 4.510425 2.011307 0.000000 19 H 3.595517 2.812769 3.782992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848313 0.8585709 0.7100998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1427209926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680227416068E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763392 0.000506708 0.002129946 2 6 -0.000189180 -0.000899176 -0.000341807 3 6 0.001894514 -0.002350358 -0.004605664 4 6 0.002054456 -0.002046674 -0.004028454 5 6 0.000263745 -0.000274070 0.000025116 6 6 -0.001319331 0.000469385 0.002179846 7 1 0.000045880 -0.000387379 -0.000495963 8 1 -0.000294061 0.000125674 0.000374942 9 1 -0.000122018 -0.000045217 0.000072413 10 6 0.001440622 -0.003069802 -0.002898499 11 6 0.000180494 0.000247987 -0.003585306 12 1 -0.000027276 0.000014544 0.000135747 13 1 -0.000211757 0.000115842 0.000358372 14 1 -0.000218980 0.000198341 -0.000287678 15 16 0.002257972 -0.000192686 0.012200568 16 8 -0.005190006 0.006047949 0.000708628 17 8 0.001541540 0.002181791 -0.001631250 18 1 -0.000115951 -0.000057755 -0.000396305 19 1 -0.000227270 -0.000585102 0.000085345 ------------------------------------------------------------------- Cartesian Forces: Max 0.012200568 RMS 0.002416870 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 = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715380 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77702 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590516 -1.133885 -0.194640 2 6 0 -1.459867 -1.383930 0.583620 3 6 0 -0.522686 -0.361334 0.794562 4 6 0 -0.772007 0.928225 0.280288 5 6 0 -1.940408 1.187447 -0.446007 6 6 0 -2.833515 0.147432 -0.707833 7 1 0 0.970484 -1.669203 1.675874 8 1 0 -3.284085 -1.944641 -0.415882 9 1 0 -1.277807 -2.381024 0.979678 10 6 0 0.834412 -0.635345 1.324544 11 6 0 0.366446 1.895621 0.334045 12 1 0 -2.128292 2.183819 -0.842698 13 1 0 -3.713347 0.327022 -1.322853 14 1 0 0.679326 2.149567 1.364082 15 16 0 1.973551 -0.289621 -0.117710 16 8 0 1.706296 -1.307791 -1.120722 17 8 0 1.508004 1.307863 -0.332750 18 1 0 0.195518 2.828148 -0.236165 19 1 0 1.123106 0.022295 2.160316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395198 0.000000 3 C 2.418942 1.403035 0.000000 4 C 2.790131 2.431300 1.410532 0.000000 5 C 2.423719 2.811233 2.438785 1.399950 0.000000 6 C 1.401496 2.428957 2.802850 2.415747 1.395645 7 H 4.057845 2.679739 2.171817 3.424992 4.597404 8 H 1.089638 2.154338 3.405491 3.879246 3.408277 9 H 2.158144 1.088212 2.164168 3.419958 3.899437 10 C 3.779761 2.524493 1.482456 2.473016 3.762586 11 C 4.266268 3.762068 2.469104 1.494931 2.536053 12 H 3.411860 3.900000 3.425842 2.162665 1.088770 13 H 2.160525 3.411770 3.890708 3.403379 2.156966 14 H 4.889023 4.203673 2.841445 2.184641 3.326425 15 S 4.642134 3.671204 2.658681 3.029793 4.196259 16 O 4.398917 3.596550 3.087468 3.620025 4.469889 17 O 4.772743 4.110199 2.860201 2.391315 3.452372 18 H 4.843699 4.599342 3.427974 2.193749 2.701502 19 H 4.546818 3.336942 2.172805 2.818984 4.187555 6 7 8 9 10 6 C 0.000000 7 H 4.842792 0.000000 8 H 2.159866 4.748965 0.000000 9 H 3.414823 2.458900 2.482574 0.000000 10 C 4.265793 1.100368 4.658901 2.761846 0.000000 11 C 3.792285 3.856596 5.351297 4.627105 2.757874 12 H 2.159259 5.548999 4.308388 4.988203 4.628416 13 H 1.088397 5.908939 2.483409 4.308947 5.349484 14 H 4.543284 3.842524 5.969878 4.950191 2.789507 15 S 4.862833 2.475143 5.520031 4.018651 1.870097 16 O 4.785190 2.914273 5.079989 3.803732 2.681733 17 O 4.509553 3.631311 5.792220 4.805319 2.641289 18 H 4.072315 4.947992 5.909268 5.548372 3.852244 19 H 4.888434 1.766109 5.470737 3.596419 1.101975 11 12 13 14 15 11 C 0.000000 12 H 2.773355 0.000000 13 H 4.674454 2.488100 0.000000 14 H 1.106056 3.571242 5.462314 0.000000 15 S 2.749936 4.844443 5.845805 3.133746 0.000000 16 O 3.764756 5.193525 5.664451 4.379754 1.454004 17 O 1.446799 3.774916 5.404152 2.067465 1.677776 18 H 1.106328 2.486591 4.766104 1.804254 3.591088 19 H 2.723445 4.925633 5.967965 2.314350 2.451520 16 17 18 19 16 O 0.000000 17 O 2.738953 0.000000 18 H 4.491200 2.010774 0.000000 19 H 3.588098 2.831291 3.804780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921810 0.8589777 0.7096066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2468717050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690982853910E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878232 0.000348363 0.001989786 2 6 -0.000290807 -0.000839929 -0.000633875 3 6 0.001233030 -0.001903232 -0.003559473 4 6 0.001592854 -0.001727310 -0.003421925 5 6 0.000128319 -0.000455829 -0.000254308 6 6 -0.001539336 0.000376643 0.002083743 7 1 -0.000030805 -0.000309539 -0.000342056 8 1 -0.000291102 0.000114130 0.000364790 9 1 -0.000082564 -0.000055668 -0.000003117 10 6 0.000388403 -0.002607244 -0.001273135 11 6 0.000275364 -0.000082447 -0.003263706 12 1 -0.000014830 -0.000015952 0.000058096 13 1 -0.000230763 0.000104310 0.000364081 14 1 -0.000172609 0.000156421 -0.000272153 15 16 0.003415026 0.000421322 0.009254715 16 8 -0.004348764 0.005739292 0.000238088 17 8 0.002161628 0.001320978 -0.001069986 18 1 -0.000057273 -0.000092726 -0.000386051 19 1 -0.000257538 -0.000491584 0.000126485 ------------------------------------------------------------------- Cartesian Forces: Max 0.009254715 RMS 0.002002269 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856156 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04194 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596997 -1.132847 -0.188221 2 6 0 -1.460987 -1.386669 0.581303 3 6 0 -0.519365 -0.367098 0.784023 4 6 0 -0.767194 0.922760 0.269601 5 6 0 -1.940125 1.185752 -0.447229 6 6 0 -2.838987 0.148539 -0.700937 7 1 0 0.968672 -1.680801 1.664603 8 1 0 -3.296074 -1.940871 -0.401965 9 1 0 -1.280596 -2.383577 0.978494 10 6 0 0.834791 -0.643236 1.321445 11 6 0 0.367495 1.894848 0.323498 12 1 0 -2.128640 2.182837 -0.841809 13 1 0 -3.723321 0.331078 -1.308635 14 1 0 0.673102 2.155422 1.354147 15 16 0 1.978126 -0.288893 -0.107230 16 8 0 1.696380 -1.293838 -1.120761 17 8 0 1.513984 1.310459 -0.334707 18 1 0 0.193967 2.824210 -0.251567 19 1 0 1.113574 0.006095 2.167096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418302 1.402594 0.000000 4 C 2.789857 2.431455 1.410597 0.000000 5 C 2.423730 2.811548 2.438418 1.399564 0.000000 6 C 1.401209 2.428968 2.802076 2.415303 1.395754 7 H 4.055515 2.676433 2.171518 3.426046 4.597615 8 H 1.089632 2.154414 3.404914 3.878998 3.408286 9 H 2.158347 1.088176 2.164134 3.420231 3.899715 10 C 3.781003 2.524104 1.482840 2.474889 3.764780 11 C 4.268138 3.765390 2.472854 1.495118 2.534157 12 H 3.411788 3.900306 3.425677 2.162536 1.088765 13 H 2.160326 3.411843 3.889987 3.402882 2.156913 14 H 4.887245 4.206903 2.847829 2.184067 3.318761 15 S 4.653017 3.675144 2.652906 3.024382 4.200341 16 O 4.396434 3.588119 3.065383 3.593829 4.452659 17 O 4.784492 4.118740 2.863610 2.391500 3.458191 18 H 4.842705 4.600440 3.430122 2.193389 2.697625 19 H 4.540160 3.329099 2.172247 2.824544 4.189435 6 7 8 9 10 6 C 0.000000 7 H 4.841542 0.000000 8 H 2.159617 4.746198 0.000000 9 H 3.414774 2.454352 2.482701 0.000000 10 C 4.267737 1.101010 4.660263 2.760665 0.000000 11 C 3.792175 3.865908 5.353576 4.631430 2.766972 12 H 2.159354 5.550058 4.308287 4.988469 4.631229 13 H 1.088423 5.907841 2.483212 4.308969 5.351915 14 H 4.537149 3.860097 5.968074 4.955862 2.803515 15 S 4.873234 2.468967 5.534716 4.023154 1.863836 16 O 4.777683 2.904746 5.085265 3.802209 2.670203 17 O 4.520237 3.638989 5.806232 4.814569 2.649729 18 H 4.069393 4.956511 5.908384 5.550534 3.861114 19 H 4.885555 1.766102 5.462211 3.585437 1.102033 11 12 13 14 15 11 C 0.000000 12 H 2.769759 0.000000 13 H 4.673758 2.487960 0.000000 14 H 1.106134 3.559879 5.454097 0.000000 15 S 2.747432 4.849183 5.859542 3.132632 0.000000 16 O 3.744267 5.176471 5.661166 4.366882 1.454833 17 O 1.445400 3.779802 5.416372 2.067190 1.680803 18 H 1.106583 2.480775 4.762168 1.804208 3.591026 19 H 2.742786 4.929875 5.965054 2.339766 2.450924 16 17 18 19 16 O 0.000000 17 O 2.726446 0.000000 18 H 4.468899 2.010174 0.000000 19 H 3.583223 2.849686 3.825883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998338 0.8584890 0.7087890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3116915967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700180770144E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912140 0.000250997 0.001835624 2 6 -0.000391941 -0.000750876 -0.000733721 3 6 0.000759424 -0.001561257 -0.002741891 4 6 0.001236325 -0.001504563 -0.002953028 5 6 0.000046272 -0.000575443 -0.000440737 6 6 -0.001662817 0.000318073 0.001993173 7 1 -0.000050465 -0.000232691 -0.000239765 8 1 -0.000273040 0.000100117 0.000337479 9 1 -0.000058918 -0.000061921 -0.000051810 10 6 -0.000062393 -0.002049678 -0.000591629 11 6 0.000342864 -0.000331442 -0.002971023 12 1 0.000000207 -0.000037833 -0.000005104 13 1 -0.000233307 0.000097558 0.000358981 14 1 -0.000151506 0.000126634 -0.000255065 15 16 0.003636747 0.000556337 0.007323483 16 8 -0.003459029 0.005365143 -0.000130433 17 8 0.002496311 0.000792763 -0.000481102 18 1 -0.000016654 -0.000117803 -0.000369931 19 1 -0.000245941 -0.000384117 0.000116499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007323483 RMS 0.001718760 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225158 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30723 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604380 -1.131944 -0.181429 2 6 0 -1.462587 -1.389439 0.578558 3 6 0 -0.517069 -0.372559 0.774599 4 6 0 -0.762885 0.917268 0.258953 5 6 0 -1.940049 1.183500 -0.449195 6 6 0 -2.845534 0.149617 -0.693422 7 1 0 0.966290 -1.690775 1.655610 8 1 0 -3.308905 -1.937225 -0.387406 9 1 0 -1.282990 -2.386537 0.975594 10 6 0 0.834099 -0.650196 1.319590 11 6 0 0.368803 1.893257 0.312537 12 1 0 -2.128405 2.180866 -0.843177 13 1 0 -3.734789 0.335414 -1.292926 14 1 0 0.666568 2.161097 1.343743 15 16 0 1.983319 -0.288078 -0.097567 16 8 0 1.687561 -1.279069 -1.121769 17 8 0 1.521486 1.312267 -0.335303 18 1 0 0.193566 2.818936 -0.268378 19 1 0 1.103514 -0.007921 2.173555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418165 1.402313 0.000000 4 C 2.790037 2.431589 1.410663 0.000000 5 C 2.423698 2.811452 2.438004 1.399310 0.000000 6 C 1.400961 2.428820 2.801696 2.415312 1.395873 7 H 4.054218 2.674002 2.171227 3.426746 4.597659 8 H 1.089615 2.154541 3.404818 3.879192 3.408300 9 H 2.158420 1.088162 2.164057 3.420411 3.899604 10 C 3.782627 2.523959 1.483156 2.476338 3.766555 11 C 4.270323 3.768401 2.476326 1.495374 2.532743 12 H 3.411623 3.900220 3.425431 2.162409 1.088778 13 H 2.160183 3.411814 3.889679 3.402807 2.156901 14 H 4.885629 4.210120 2.853828 2.183396 3.311311 15 S 4.665417 3.680272 2.649481 3.020199 4.204997 16 O 4.396208 3.581442 3.046041 3.568610 4.435782 17 O 4.797980 4.127838 2.868140 2.393224 3.465802 18 H 4.842056 4.601148 3.431973 2.192993 2.694375 19 H 4.534077 3.322270 2.171711 2.829333 4.190654 6 7 8 9 10 6 C 0.000000 7 H 4.840970 0.000000 8 H 2.159461 4.744675 0.000000 9 H 3.414562 2.450666 2.482737 0.000000 10 C 4.269849 1.101449 4.662055 2.759579 0.000000 11 C 3.792650 3.873774 5.356123 4.635159 2.774853 12 H 2.159322 5.550736 4.308130 4.988368 4.633454 13 H 1.088439 5.907575 2.483190 4.308888 5.354568 14 H 4.531110 3.876082 5.966365 4.961581 2.816384 15 S 4.885124 2.464860 5.550795 4.027900 1.860153 16 O 4.772167 2.898891 5.092851 3.801262 2.661599 17 O 4.533307 3.645578 5.821907 4.823348 2.657524 18 H 4.067192 4.963499 5.907837 5.551993 3.868695 19 H 4.882556 1.766096 5.454373 3.576076 1.101980 11 12 13 14 15 11 C 0.000000 12 H 2.766666 0.000000 13 H 4.673741 2.487657 0.000000 14 H 1.106250 3.548927 5.445832 0.000000 15 S 2.744643 4.853647 5.874894 3.132038 0.000000 16 O 3.722903 5.158523 5.660189 4.353839 1.455515 17 O 1.444273 3.786041 5.431364 2.066542 1.682531 18 H 1.106821 2.475697 4.759154 1.804278 3.589697 19 H 2.760013 4.933231 5.961841 2.363081 2.451640 16 17 18 19 16 O 0.000000 17 O 2.713140 0.000000 18 H 4.444541 2.009454 0.000000 19 H 3.579956 2.865654 3.844759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078868 0.8573077 0.7077088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3501114784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708226447863E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866256 0.000199331 0.001704806 2 6 -0.000466773 -0.000654487 -0.000702371 3 6 0.000448732 -0.001303255 -0.002178469 4 6 0.000965744 -0.001328483 -0.002596767 5 6 -0.000015344 -0.000631589 -0.000556716 6 6 -0.001687162 0.000281081 0.001888886 7 1 -0.000049675 -0.000170860 -0.000167166 8 1 -0.000249738 0.000087691 0.000308782 9 1 -0.000048017 -0.000060806 -0.000071487 10 6 -0.000239941 -0.001557171 -0.000346363 11 6 0.000343435 -0.000454520 -0.002691138 12 1 0.000009668 -0.000051441 -0.000047833 13 1 -0.000224335 0.000090804 0.000345999 14 1 -0.000145675 0.000109109 -0.000238516 15 16 0.003426809 0.000428717 0.005964108 16 8 -0.002611659 0.004926516 -0.000419355 17 8 0.002621712 0.000505973 0.000064176 18 1 0.000007139 -0.000131652 -0.000349354 19 1 -0.000218664 -0.000284957 0.000088777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964108 RMS 0.001496840 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004554553 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57269 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612416 -1.131091 -0.174245 2 6 0 -1.464650 -1.392146 0.575771 3 6 0 -0.515556 -0.377744 0.765946 4 6 0 -0.759043 0.911769 0.248255 5 6 0 -1.940187 1.180844 -0.451797 6 6 0 -2.852883 0.150683 -0.685416 7 1 0 0.963767 -1.699036 1.648560 8 1 0 -3.322241 -1.933668 -0.372316 9 1 0 -1.285321 -2.389652 0.971893 10 6 0 0.832825 -0.656171 1.318161 11 6 0 0.370151 1.891146 0.301315 12 1 0 -2.127784 2.178124 -0.846427 13 1 0 -3.747305 0.339929 -1.276107 14 1 0 0.659254 2.166932 1.333054 15 16 0 1.988704 -0.287452 -0.088574 16 8 0 1.680215 -1.263869 -1.123747 17 8 0 1.530155 1.313621 -0.334306 18 1 0 0.193952 2.812633 -0.286362 19 1 0 1.093452 -0.019475 2.178940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418329 1.402126 0.000000 4 C 2.790480 2.431702 1.410721 0.000000 5 C 2.423628 2.811104 2.437553 1.399133 0.000000 6 C 1.400737 2.428601 2.801568 2.415608 1.396003 7 H 4.053920 2.672502 2.170995 3.427132 4.597624 8 H 1.089593 2.154707 3.404999 3.879640 3.408310 9 H 2.158423 1.088159 2.163961 3.420527 3.899254 10 C 3.784510 2.524122 1.483440 2.477333 3.767886 11 C 4.272678 3.771183 2.479560 1.495684 2.531673 12 H 3.411393 3.899900 3.425126 2.162275 1.088804 13 H 2.160087 3.411752 3.889632 3.402997 2.156919 14 H 4.883926 4.213250 2.859574 2.182610 3.303809 15 S 4.678608 3.686103 2.647579 3.016902 4.209989 16 O 4.398394 3.577009 3.029450 3.544823 4.419892 17 O 4.812810 4.137424 2.873362 2.396099 3.474868 18 H 4.841615 4.601565 3.433549 2.192555 2.691589 19 H 4.528425 3.316363 2.171133 2.833108 4.191003 6 7 8 9 10 6 C 0.000000 7 H 4.841045 0.000000 8 H 2.159363 4.744350 0.000000 9 H 3.414268 2.448107 2.482713 0.000000 10 C 4.271976 1.101761 4.664149 2.758877 0.000000 11 C 3.793521 3.880316 5.358800 4.638479 2.781522 12 H 2.159216 5.551127 4.307940 4.988047 4.635070 13 H 1.088449 5.908067 2.483297 4.308768 5.357241 14 H 4.524885 3.890755 5.964521 4.967319 2.828472 15 S 4.897871 2.461849 5.567466 4.032750 1.857664 16 O 4.768865 2.896265 5.102730 3.801775 2.655237 17 O 4.548267 3.650843 5.838843 4.831904 2.664019 18 H 4.065517 4.969074 5.907485 5.552947 3.874952 19 H 4.879247 1.766082 5.447145 3.568370 1.101929 11 12 13 14 15 11 C 0.000000 12 H 2.763937 0.000000 13 H 4.674182 2.487254 0.000000 14 H 1.106402 3.538057 5.437225 0.000000 15 S 2.741900 4.857867 5.891149 3.132486 0.000000 16 O 3.701512 5.140533 5.661568 4.341501 1.456069 17 O 1.443315 3.793435 5.448546 2.065599 1.683475 18 H 1.107046 2.471180 4.756823 1.804424 3.587587 19 H 2.774727 4.935448 5.958142 2.384203 2.452531 16 17 18 19 16 O 0.000000 17 O 2.699850 0.000000 18 H 4.419057 2.008675 0.000000 19 H 3.577785 2.878239 3.861043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162214 0.8556019 0.7064050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3678982002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715335165407E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001769640 0.000174429 0.001602411 2 6 -0.000513797 -0.000555739 -0.000599768 3 6 0.000252198 -0.001099036 -0.001802423 4 6 0.000759359 -0.001174059 -0.002323253 5 6 -0.000069524 -0.000638792 -0.000620623 6 6 -0.001633615 0.000252044 0.001764375 7 1 -0.000045329 -0.000125506 -0.000115215 8 1 -0.000225858 0.000078358 0.000284833 9 1 -0.000044486 -0.000054089 -0.000070268 10 6 -0.000308268 -0.001180893 -0.000273934 11 6 0.000298014 -0.000482579 -0.002427355 12 1 0.000012242 -0.000058537 -0.000072507 13 1 -0.000207743 0.000082609 0.000326581 14 1 -0.000147706 0.000099917 -0.000224203 15 16 0.003065477 0.000215220 0.004909233 16 8 -0.001853228 0.004446255 -0.000635133 17 8 0.002600812 0.000363661 0.000544183 18 1 0.000020669 -0.000137676 -0.000326915 19 1 -0.000189577 -0.000205584 0.000059982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909233 RMS 0.001310786 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005020855 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.83822 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620919 -1.130222 -0.166605 2 6 0 -1.467145 -1.394708 0.573231 3 6 0 -0.514618 -0.382663 0.757746 4 6 0 -0.755619 0.906308 0.237414 5 6 0 -1.940566 1.177922 -0.454934 6 6 0 -2.860772 0.151726 -0.677068 7 1 0 0.961160 -1.705837 1.643066 8 1 0 -3.335920 -1.930126 -0.356587 9 1 0 -1.287838 -2.392674 0.968199 10 6 0 0.831194 -0.661327 1.316752 11 6 0 0.371354 1.888783 0.289933 12 1 0 -2.127047 2.174828 -0.851125 13 1 0 -3.760461 0.344484 -1.258561 14 1 0 0.650825 2.173225 1.322170 15 16 0 1.994060 -0.287140 -0.080218 16 8 0 1.674548 -1.248568 -1.126640 17 8 0 1.539680 1.314759 -0.331566 18 1 0 0.194873 2.805555 -0.305388 19 1 0 1.083610 -0.028805 2.183030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395888 0.000000 3 C 2.418630 1.401994 0.000000 4 C 2.791063 2.431814 1.410770 0.000000 5 C 2.423540 2.810636 2.437077 1.399007 0.000000 6 C 1.400534 2.428354 2.801554 2.416059 1.396138 7 H 4.054323 2.671706 2.170830 3.427315 4.597574 8 H 1.089571 2.154891 3.405308 3.880225 3.408320 9 H 2.158395 1.088158 2.163864 3.420612 3.898784 10 C 3.786462 2.524487 1.483695 2.477988 3.768868 11 C 4.275105 3.773811 2.482592 1.496023 2.530835 12 H 3.411134 3.899468 3.424785 2.162146 1.088836 13 H 2.160020 3.411679 3.889696 3.403332 2.156954 14 H 4.881959 4.216260 2.865204 2.181710 3.296064 15 S 4.692152 3.692377 2.646654 3.014290 4.215223 16 O 4.403034 3.575073 3.015485 3.522760 4.405461 17 O 4.828636 4.147392 2.878885 2.399784 3.485119 18 H 4.841311 4.601792 3.434875 2.192079 2.689174 19 H 4.522990 3.311117 2.170480 2.835951 4.190547 6 7 8 9 10 6 C 0.000000 7 H 4.841563 0.000000 8 H 2.159301 4.744873 0.000000 9 H 3.413942 2.446464 2.482670 0.000000 10 C 4.273990 1.101986 4.666343 2.758505 0.000000 11 C 3.794614 3.885890 5.361523 4.641535 2.787270 12 H 2.159071 5.551358 4.307735 4.987613 4.636233 13 H 1.088453 5.909059 2.483474 4.308638 5.359776 14 H 4.518266 3.904664 5.962369 4.973042 2.840290 15 S 4.911032 2.459531 5.584306 4.037736 1.855747 16 O 4.767816 2.896427 5.114908 3.804348 2.650709 17 O 4.564646 3.654840 5.856737 4.840383 2.669048 18 H 4.064225 4.973564 5.907266 5.553562 3.880144 19 H 4.875541 1.766067 5.440305 3.561946 1.101924 11 12 13 14 15 11 C 0.000000 12 H 2.761492 0.000000 13 H 4.674889 2.486806 0.000000 14 H 1.106582 3.527008 5.428067 0.000000 15 S 2.739495 4.862007 5.907788 3.134384 0.000000 16 O 3.680756 5.123248 5.665204 4.330513 1.456513 17 O 1.442481 3.801913 5.467380 2.064429 1.683959 18 H 1.107260 2.467176 4.755006 1.804627 3.585044 19 H 2.787161 4.936639 5.953900 2.403605 2.453150 16 17 18 19 16 O 0.000000 17 O 2.687187 0.000000 18 H 4.393154 2.007900 0.000000 19 H 3.576442 2.887274 3.875006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246616 0.8534936 0.7049034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672561526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721651576924E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648868 0.000164013 0.001520544 2 6 -0.000540372 -0.000456781 -0.000466602 3 6 0.000128279 -0.000929337 -0.001541785 4 6 0.000599007 -0.001033221 -0.002101618 5 6 -0.000117622 -0.000616241 -0.000648257 6 6 -0.001530797 0.000224800 0.001621827 7 1 -0.000041983 -0.000094030 -0.000080503 8 1 -0.000203031 0.000071922 0.000265846 9 1 -0.000044411 -0.000044561 -0.000057300 10 6 -0.000331333 -0.000915920 -0.000270676 11 6 0.000232424 -0.000455753 -0.002184143 12 1 0.000010094 -0.000061068 -0.000084552 13 1 -0.000187050 0.000073324 0.000302023 14 1 -0.000152301 0.000095001 -0.000213029 15 16 0.002678436 0.000015347 0.004037762 16 8 -0.001203725 0.003952427 -0.000779761 17 8 0.002487127 0.000297609 0.000948678 18 1 0.000028909 -0.000139425 -0.000303984 19 1 -0.000162783 -0.000148105 0.000035529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037762 RMS 0.001151836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005773298 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10377 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629754 -1.129288 -0.158460 2 6 0 -1.470050 -1.397046 0.571147 3 6 0 -0.514108 -0.387307 0.749800 4 6 0 -0.752577 0.900932 0.226398 5 6 0 -1.941208 1.174837 -0.458524 6 6 0 -2.868981 0.152731 -0.668540 7 1 0 0.958421 -1.711561 1.638644 8 1 0 -3.349847 -1.926527 -0.340099 9 1 0 -1.290708 -2.395402 0.965109 10 6 0 0.829319 -0.665901 1.315128 11 6 0 0.372288 1.886363 0.278461 12 1 0 -2.126408 2.171145 -0.856905 13 1 0 -3.773903 0.348950 -1.240680 14 1 0 0.641115 2.180176 1.311116 15 16 0 1.999281 -0.287154 -0.072516 16 8 0 1.670649 -1.233446 -1.130338 17 8 0 1.549796 1.315824 -0.327013 18 1 0 0.196183 2.797875 -0.325367 19 1 0 1.074113 -0.036406 2.185847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418974 1.401898 0.000000 4 C 2.791720 2.431938 1.410807 0.000000 5 C 2.423453 2.810123 2.436586 1.398922 0.000000 6 C 1.400351 2.428094 2.801563 2.416585 1.396270 7 H 4.055074 2.671318 2.170722 3.427400 4.597526 8 H 1.089549 2.155077 3.405657 3.880883 3.408335 9 H 2.158355 1.088156 2.163773 3.420687 3.898267 10 C 3.788321 2.524912 1.483916 2.478446 3.769612 11 C 4.277536 3.776328 2.485444 1.496365 2.530154 12 H 3.410871 3.898990 3.424425 2.162035 1.088870 13 H 2.159969 3.411592 3.889775 3.403735 2.156996 14 H 4.879630 4.219134 2.870816 2.180701 3.287966 15 S 4.705799 3.698976 2.646386 3.012246 4.220648 16 O 4.410086 3.575725 3.004003 3.502617 4.392797 17 O 4.845166 4.157624 2.884421 2.404023 3.496324 18 H 4.841115 4.601895 3.435968 2.191571 2.687085 19 H 4.517610 3.306261 2.169748 2.838105 4.189506 6 7 8 9 10 6 C 0.000000 7 H 4.842281 0.000000 8 H 2.159264 4.745820 0.000000 9 H 3.413611 2.445377 2.482633 0.000000 10 C 4.275806 1.102150 4.668446 2.758297 0.000000 11 C 3.795802 3.890849 5.364237 4.644411 2.792420 12 H 2.158910 5.551517 4.307530 4.987132 4.637119 13 H 1.088453 5.910254 2.483680 4.308507 5.362064 14 H 4.511135 3.918364 5.959807 4.978712 2.852296 15 S 4.924299 2.457721 5.601100 4.042945 1.854135 16 O 4.768960 2.898814 5.129349 3.809288 2.647687 17 O 4.582032 3.657676 5.875332 4.848840 2.672630 18 H 4.063224 4.977284 5.907159 5.553945 3.884563 19 H 4.871477 1.766058 5.433635 3.556324 1.101971 11 12 13 14 15 11 C 0.000000 12 H 2.759282 0.000000 13 H 4.675717 2.486347 0.000000 14 H 1.106784 3.515619 5.418250 0.000000 15 S 2.737603 4.866191 5.924432 3.137957 0.000000 16 O 3.661102 5.107215 5.670917 4.321279 1.456864 17 O 1.441749 3.811409 5.487386 2.063074 1.684146 18 H 1.107463 2.463687 4.753590 1.804880 3.582248 19 H 2.797806 4.937099 5.949189 2.421957 2.453368 16 17 18 19 16 O 0.000000 17 O 2.675578 0.000000 18 H 4.367331 2.007174 0.000000 19 H 3.575729 2.892968 3.887171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330532 0.8510721 0.7032253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3493300930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727289418213E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001521278 0.000161572 0.001449321 2 6 -0.000554090 -0.000361150 -0.000326946 3 6 0.000048060 -0.000785702 -0.001346492 4 6 0.000472339 -0.000905354 -0.001908571 5 6 -0.000156637 -0.000579246 -0.000652054 6 6 -0.001402838 0.000198538 0.001468021 7 1 -0.000039792 -0.000073251 -0.000060065 8 1 -0.000181769 0.000067674 0.000250086 9 1 -0.000045702 -0.000034253 -0.000039384 10 6 -0.000332208 -0.000739642 -0.000297141 11 6 0.000164872 -0.000404158 -0.001963613 12 1 0.000005966 -0.000060767 -0.000088955 13 1 -0.000165086 0.000063864 0.000273973 14 1 -0.000156139 0.000091565 -0.000205117 15 16 0.002318643 -0.000129928 0.003300869 16 8 -0.000668210 0.003469639 -0.000860193 17 8 0.002318245 0.000269729 0.001270812 18 1 0.000034507 -0.000139331 -0.000281010 19 1 -0.000138882 -0.000109798 0.000016459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469639 RMS 0.001016169 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006834028 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36934 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638827 -1.128249 -0.149799 2 6 0 -1.473357 -1.399095 0.569664 3 6 0 -0.513930 -0.391666 0.742019 4 6 0 -0.749893 0.895680 0.215238 5 6 0 -1.942105 1.171656 -0.462495 6 6 0 -2.877330 0.153684 -0.659993 7 1 0 0.955510 -1.716604 1.634760 8 1 0 -3.363951 -1.922815 -0.322797 9 1 0 -1.294039 -2.397694 0.963015 10 6 0 0.827275 -0.670129 1.313136 11 6 0 0.372888 1.884004 0.266954 12 1 0 -2.125976 2.167190 -0.863509 13 1 0 -3.787332 0.353232 -1.222846 14 1 0 0.630103 2.187886 1.299886 15 16 0 2.004323 -0.287441 -0.065496 16 8 0 1.668517 -1.218729 -1.134696 17 8 0 1.560275 1.316905 -0.320674 18 1 0 0.197796 2.789702 -0.346198 19 1 0 1.065059 -0.042855 2.187513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419314 1.401828 0.000000 4 C 2.792420 2.432080 1.410829 0.000000 5 C 2.423378 2.809597 2.436086 1.398876 0.000000 6 C 1.400191 2.427822 2.801554 2.417142 1.396395 7 H 4.055868 2.671074 2.170645 3.427459 4.597466 8 H 1.089528 2.155253 3.406006 3.881585 3.408360 9 H 2.158309 1.088154 2.163691 3.420757 3.897734 10 C 3.789976 2.525283 1.484098 2.478830 3.770213 11 C 4.279927 3.778756 2.488133 1.496695 2.529570 12 H 3.410618 3.898498 3.424056 2.161952 1.088903 13 H 2.159925 3.411483 3.889823 3.404169 2.157038 14 H 4.876908 4.221871 2.876476 2.179597 3.279476 15 S 4.719418 3.705868 2.646609 3.010697 4.226212 16 O 4.419437 3.578931 2.994857 3.484502 4.382053 17 O 4.862142 4.168007 2.889785 2.408632 3.508258 18 H 4.841007 4.601911 3.436841 2.191037 2.685289 19 H 4.512192 3.301573 2.168946 2.839854 4.188152 6 7 8 9 10 6 C 0.000000 7 H 4.842988 0.000000 8 H 2.159248 4.746820 0.000000 9 H 3.413282 2.444503 2.482611 0.000000 10 C 4.277384 1.102269 4.670319 2.758087 0.000000 11 C 3.796993 3.895475 5.366903 4.647159 2.797242 12 H 2.158740 5.551645 4.307331 4.986630 4.637872 13 H 1.088451 5.911402 2.483894 4.308374 5.364054 14 H 4.503464 3.932311 5.956797 4.984310 2.864838 15 S 4.937464 2.456296 5.617741 4.048480 1.852706 16 O 4.772168 2.902783 5.145936 3.816685 2.645852 17 O 4.600060 3.659459 5.894387 4.857284 2.674870 18 H 4.062445 4.980474 5.907150 5.554160 3.888453 19 H 4.867171 1.766062 5.426973 3.551058 1.102066 11 12 13 14 15 11 C 0.000000 12 H 2.757256 0.000000 13 H 4.676557 2.485894 0.000000 14 H 1.107001 3.503809 5.407759 0.000000 15 S 2.736289 4.870463 5.940806 3.143245 0.000000 16 O 3.642833 5.092757 5.678478 4.313990 1.457137 17 O 1.441109 3.821793 5.508128 2.061563 1.684109 18 H 1.107656 2.460701 4.752488 1.805177 3.579266 19 H 2.807211 4.937179 5.944167 2.439933 2.453180 16 17 18 19 16 O 0.000000 17 O 2.665293 0.000000 18 H 4.341920 2.006522 0.000000 19 H 3.575460 2.895719 3.898104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412818 0.8484058 0.7013919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3151901210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732343911032E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396412 0.000163760 0.001381250 2 6 -0.000560028 -0.000272910 -0.000194456 3 6 -0.000006087 -0.000665180 -0.001187760 4 6 0.000371896 -0.000792134 -0.001730881 5 6 -0.000183678 -0.000537281 -0.000640774 6 6 -0.001265972 0.000174613 0.001310862 7 1 -0.000038017 -0.000060327 -0.000050358 8 1 -0.000162265 0.000064985 0.000235874 9 1 -0.000047392 -0.000024360 -0.000020705 10 6 -0.000320281 -0.000627890 -0.000334673 11 6 0.000105475 -0.000346295 -0.001765612 12 1 0.000001872 -0.000058937 -0.000089126 13 1 -0.000143764 0.000055066 0.000244238 14 1 -0.000157476 0.000088001 -0.000199944 15 16 0.002005608 -0.000213417 0.002678757 16 8 -0.000242370 0.003017228 -0.000888586 17 8 0.002118038 0.000259968 0.001507469 18 1 0.000038623 -0.000138657 -0.000258057 19 1 -0.000117772 -0.000086232 0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017228 RMS 0.000900899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008184188 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63492 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648068 -1.127070 -0.140643 2 6 0 -1.477064 -1.400812 0.568870 3 6 0 -0.514024 -0.395750 0.734386 4 6 0 -0.747540 0.890570 0.204012 5 6 0 -1.943224 1.168420 -0.466790 6 6 0 -2.885681 0.154586 -0.651570 7 1 0 0.952426 -1.721329 1.630915 8 1 0 -3.378173 -1.918938 -0.304704 9 1 0 -1.297908 -2.399470 0.962141 10 6 0 0.825126 -0.674220 1.310682 11 6 0 0.373133 1.881764 0.255458 12 1 0 -2.125763 2.163038 -0.870762 13 1 0 -3.800509 0.357285 -1.205391 14 1 0 0.617890 2.196363 1.288452 15 16 0 2.009178 -0.287914 -0.059168 16 8 0 1.668077 -1.204574 -1.139558 17 8 0 1.570903 1.318047 -0.312668 18 1 0 0.199656 2.781104 -0.367759 19 1 0 1.056522 -0.048708 2.188196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419638 1.401782 0.000000 4 C 2.793146 2.432234 1.410832 0.000000 5 C 2.423314 2.809066 2.435583 1.398870 0.000000 6 C 1.400053 2.427537 2.801517 2.417714 1.396506 7 H 4.056491 2.670785 2.170576 3.427529 4.597369 8 H 1.089507 2.155412 3.406341 3.882314 3.408392 9 H 2.158255 1.088153 2.163618 3.420823 3.897194 10 C 3.791371 2.525530 1.484245 2.479227 3.770742 11 C 4.282246 3.781106 2.490680 1.497003 2.529033 12 H 3.410379 3.897997 3.423682 2.161900 1.088934 13 H 2.159888 3.411349 3.889831 3.404619 2.157077 14 H 4.873808 4.224488 2.882233 2.178418 3.270603 15 S 4.732944 3.713066 2.647245 3.009582 4.231850 16 O 4.430908 3.584571 2.987880 3.468432 4.373238 17 O 4.879334 4.178445 2.894882 2.413477 3.520686 18 H 4.840964 4.601856 3.437508 2.190484 2.683745 19 H 4.506700 3.296887 2.168090 2.841455 4.186744 6 7 8 9 10 6 C 0.000000 7 H 4.843537 0.000000 8 H 2.159251 4.747605 0.000000 9 H 3.412958 2.443591 2.482601 0.000000 10 C 4.278719 1.102357 4.671886 2.757761 0.000000 11 C 3.798119 3.899967 5.369489 4.649811 2.801937 12 H 2.158564 5.551751 4.307143 4.986117 4.638586 13 H 1.088446 5.912331 2.484109 4.308237 5.365736 14 H 4.495281 3.946835 5.953350 4.989834 2.878140 15 S 4.950393 2.455154 5.634189 4.054449 1.851405 16 O 4.777254 2.907699 5.164488 3.826485 2.644905 17 O 4.618401 3.660305 5.913670 4.865712 2.675926 18 H 4.061828 4.983298 5.907218 5.554248 3.891997 19 H 4.862773 1.766086 5.420225 3.545792 1.102198 11 12 13 14 15 11 C 0.000000 12 H 2.755352 0.000000 13 H 4.677328 2.485457 0.000000 14 H 1.107229 3.491554 5.396639 0.000000 15 S 2.735533 4.874792 5.956725 3.150142 0.000000 16 O 3.626077 5.079989 5.687633 4.308654 1.457346 17 O 1.440555 3.832860 5.529203 2.059917 1.683883 18 H 1.107838 2.458168 4.751615 1.805512 3.576097 19 H 2.815887 4.937204 5.939025 2.458105 2.452635 16 17 18 19 16 O 0.000000 17 O 2.656465 0.000000 18 H 4.317124 2.005963 0.000000 19 H 3.575468 2.896019 3.908319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492722 0.8455506 0.6994269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2661771431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736895000185E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278637 0.000168880 0.001312011 2 6 -0.000560367 -0.000195178 -0.000076530 3 6 -0.000044085 -0.000566442 -0.001050871 4 6 0.000292980 -0.000694599 -0.001563067 5 6 -0.000197628 -0.000495295 -0.000620014 6 6 -0.001129933 0.000154311 0.001157275 7 1 -0.000036070 -0.000052860 -0.000047679 8 1 -0.000144580 0.000063380 0.000222147 9 1 -0.000049020 -0.000015473 -0.000003569 10 6 -0.000300636 -0.000560040 -0.000372146 11 6 0.000058476 -0.000292147 -0.001588607 12 1 -0.000001134 -0.000056381 -0.000087040 13 1 -0.000124109 0.000047439 0.000214491 14 1 -0.000155652 0.000083510 -0.000196602 15 16 0.001742018 -0.000244197 0.002160955 16 8 0.000084194 0.002608823 -0.000878953 17 8 0.001901816 0.000257073 0.001660483 18 1 0.000041711 -0.000137822 -0.000235158 19 1 -0.000099344 -0.000072982 -0.000007126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608823 RMS 0.000802994 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009794989 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90052 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657426 -1.125723 -0.131042 2 6 0 -1.481168 -1.402181 0.568808 3 6 0 -0.514349 -0.399588 0.726922 4 6 0 -0.745485 0.885597 0.192815 5 6 0 -1.944507 1.165152 -0.471359 6 6 0 -2.893926 0.155447 -0.643386 7 1 0 0.949201 -1.726032 1.626705 8 1 0 -3.392464 -1.914847 -0.285901 9 1 0 -1.302365 -2.400702 0.962587 10 6 0 0.822923 -0.678345 1.307722 11 6 0 0.373037 1.879656 0.244009 12 1 0 -2.125713 2.158735 -0.878548 13 1 0 -3.813259 0.361104 -1.188577 14 1 0 0.604655 2.205550 1.276780 15 16 0 2.013861 -0.288482 -0.053507 16 8 0 1.669200 -1.191058 -1.144782 17 8 0 1.581486 1.319269 -0.303195 18 1 0 0.201719 2.772118 -0.389904 19 1 0 1.048544 -0.054437 2.188077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419949 1.401760 0.000000 4 C 2.793888 2.432392 1.410814 0.000000 5 C 2.423257 2.808527 2.435085 1.398903 0.000000 6 C 1.399937 2.427241 2.801462 2.418294 1.396601 7 H 4.056822 2.670341 2.170494 3.427625 4.597213 8 H 1.089486 2.155552 3.406665 3.883060 3.408426 9 H 2.158190 1.088153 2.163553 3.420881 3.896647 10 C 3.792494 2.525622 1.484361 2.479685 3.771243 11 C 4.284469 3.783388 2.493113 1.497286 2.528493 12 H 3.410154 3.897486 3.423309 2.161880 1.088965 13 H 2.159858 3.411191 3.889807 3.405081 2.157111 14 H 4.870371 4.227009 2.888124 2.177185 3.261387 15 S 4.746358 3.720596 2.648257 3.008842 4.237491 16 O 4.444281 3.592462 2.982883 3.454326 4.366246 17 O 4.896529 4.188858 2.899679 2.418449 3.533364 18 H 4.840959 4.601740 3.437990 2.189913 2.682398 19 H 4.501131 3.292095 2.167196 2.843111 4.185493 6 7 8 9 10 6 C 0.000000 7 H 4.843851 0.000000 8 H 2.159271 4.748028 0.000000 9 H 3.412639 2.442495 2.482597 0.000000 10 C 4.279835 1.102427 4.673121 2.757259 0.000000 11 C 3.799133 3.904459 5.371970 4.652396 2.806644 12 H 2.158383 5.551829 4.306967 4.985593 4.639315 13 H 1.088441 5.912950 2.484321 4.308093 5.367136 14 H 4.486650 3.962133 5.949505 4.995298 2.892309 15 S 4.963003 2.454214 5.650436 4.060945 1.850209 16 O 4.783993 2.913029 5.184785 3.838547 2.644586 17 O 4.636758 3.660349 5.932958 4.874113 2.675992 18 H 4.061310 4.985860 5.907336 5.554238 3.895321 19 H 4.858426 1.766136 5.413340 3.540276 1.102357 11 12 13 14 15 11 C 0.000000 12 H 2.753501 0.000000 13 H 4.677968 2.485037 0.000000 14 H 1.107461 3.478870 5.384973 0.000000 15 S 2.735259 4.879102 5.972075 3.158437 0.000000 16 O 3.610826 5.068861 5.698113 4.305133 1.457504 17 O 1.440075 3.844354 5.550249 2.058159 1.683494 18 H 1.108009 2.456003 4.750886 1.805877 3.572715 19 H 2.824257 4.937431 5.933936 2.476902 2.451798 16 17 18 19 16 O 0.000000 17 O 2.649095 0.000000 18 H 4.293030 2.005505 0.000000 19 H 3.575622 2.894397 3.918229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569839 0.8425533 0.6973566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2039950884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741008143032E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169098 0.000175610 0.001239902 2 6 -0.000555690 -0.000129513 0.000023126 3 6 -0.000071185 -0.000487390 -0.000928870 4 6 0.000231936 -0.000612480 -0.001403851 5 6 -0.000199615 -0.000455427 -0.000593183 6 6 -0.000999999 0.000138254 0.001012337 7 1 -0.000033728 -0.000048875 -0.000048915 8 1 -0.000128624 0.000062504 0.000208410 9 1 -0.000050300 -0.000007836 0.000010923 10 6 -0.000276710 -0.000519997 -0.000402685 11 6 0.000024611 -0.000246163 -0.001430420 12 1 -0.000002746 -0.000053557 -0.000083731 13 1 -0.000106525 0.000041147 0.000186033 14 1 -0.000150701 0.000077847 -0.000194094 15 16 0.001522429 -0.000237324 0.001738285 16 8 0.000325217 0.002251840 -0.000844304 17 8 0.001680285 0.000254500 0.001736733 18 1 0.000043947 -0.000136772 -0.000212465 19 1 -0.000083505 -0.000066367 -0.000013232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251840 RMS 0.000719272 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011627612 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16615 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666864 -1.124180 -0.121054 2 6 0 -1.485663 -1.403204 0.569480 3 6 0 -0.514875 -0.403226 0.719659 4 6 0 -0.743690 0.880740 0.181735 5 6 0 -1.945887 1.161863 -0.476158 6 6 0 -2.901987 0.156288 -0.635520 7 1 0 0.945884 -1.730938 1.621847 8 1 0 -3.406791 -1.910496 -0.266492 9 1 0 -1.307435 -2.401397 0.964356 10 6 0 0.820707 -0.682634 1.304254 11 6 0 0.372639 1.877664 0.232630 12 1 0 -2.125733 2.154311 -0.886783 13 1 0 -3.825465 0.364720 -1.172583 14 1 0 0.590617 2.215345 1.264833 15 16 0 2.018394 -0.289062 -0.048460 16 8 0 1.671727 -1.178184 -1.150252 17 8 0 1.591857 1.320565 -0.292505 18 1 0 0.203953 2.762769 -0.412486 19 1 0 1.041130 -0.060410 2.187336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420254 1.401763 0.000000 4 C 2.794635 2.432545 1.410775 0.000000 5 C 2.423200 2.807977 2.434600 1.398975 0.000000 6 C 1.399841 2.426935 2.801405 2.418881 1.396677 7 H 4.056822 2.669701 2.170387 3.427746 4.596984 8 H 1.089466 2.155673 3.406983 3.883814 3.408458 9 H 2.158111 1.088154 2.163496 3.420925 3.896090 10 C 3.793365 2.525560 1.484452 2.480227 3.771747 11 C 4.286576 3.785611 2.495463 1.497544 2.527907 12 H 3.409937 3.896962 3.422939 2.161888 1.088996 13 H 2.159836 3.411013 3.889772 3.405553 2.157141 14 H 4.866651 4.229462 2.894173 2.175924 3.251880 15 S 4.759657 3.728481 2.649620 3.008410 4.243069 16 O 4.459320 3.602391 2.979656 3.442033 4.360889 17 O 4.913540 4.199174 2.904177 2.423454 3.546061 18 H 4.840960 4.601564 3.438312 2.189328 2.681187 19 H 4.495497 3.287133 2.166276 2.844958 4.184546 6 7 8 9 10 6 C 0.000000 7 H 4.843907 0.000000 8 H 2.159306 4.748035 0.000000 9 H 3.412323 2.441159 2.482592 0.000000 10 C 4.280767 1.102486 4.674037 2.756567 0.000000 11 C 3.800000 3.909033 5.374325 4.654936 2.811453 12 H 2.158194 5.551866 4.306800 4.985058 4.640087 13 H 1.088435 5.913238 2.484531 4.307944 5.368294 14 H 4.477649 3.978294 5.945316 5.000719 2.907366 15 S 4.975251 2.453408 5.666499 4.068033 1.849104 16 O 4.792142 2.918377 5.206597 3.852691 2.644694 17 O 4.654872 3.659740 5.952051 4.882478 2.675279 18 H 4.060832 4.988224 5.907469 5.554151 3.898511 19 H 4.854241 1.766214 5.406301 3.534354 1.102535 11 12 13 14 15 11 C 0.000000 12 H 2.751632 0.000000 13 H 4.678429 2.484634 0.000000 14 H 1.107694 3.465795 5.372856 0.000000 15 S 2.735365 4.883303 5.986799 3.167860 0.000000 16 O 3.596970 5.059213 5.709655 4.303193 1.457622 17 O 1.439659 3.856005 5.570956 2.056311 1.682971 18 H 1.108170 2.454102 4.750220 1.806261 3.569088 19 H 2.832647 4.938039 5.929042 2.496605 2.450737 16 17 18 19 16 O 0.000000 17 O 2.643077 0.000000 18 H 4.269634 2.005150 0.000000 19 H 3.575831 2.891367 3.928140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644060 0.8394536 0.6952087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1306244557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744735326039E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067364 0.000182823 0.001164652 2 6 -0.000545693 -0.000075961 0.000103360 3 6 -0.000090366 -0.000425094 -0.000818570 4 6 0.000185325 -0.000543969 -0.001253702 5 6 -0.000192110 -0.000418317 -0.000562224 6 6 -0.000878919 0.000126091 0.000879255 7 1 -0.000031032 -0.000046822 -0.000051793 8 1 -0.000114198 0.000062052 0.000194510 9 1 -0.000051016 -0.000001477 0.000022382 10 6 -0.000251044 -0.000495952 -0.000422792 11 6 0.000002627 -0.000209412 -0.001288710 12 1 -0.000003123 -0.000050686 -0.000079704 13 1 -0.000091038 0.000036103 0.000159751 14 1 -0.000143071 0.000071098 -0.000191591 15 16 0.001338596 -0.000208038 0.001399924 16 8 0.000495402 0.001947763 -0.000794861 17 8 0.001461696 0.000248766 0.001747072 18 1 0.000045431 -0.000135307 -0.000190228 19 1 -0.000070101 -0.000063660 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947763 RMS 0.000646699 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013634862 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43180 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676352 -1.122422 -0.110742 2 6 0 -1.490528 -1.403903 0.570857 3 6 0 -0.515575 -0.406713 0.712624 4 6 0 -0.742112 0.875969 0.170843 5 6 0 -1.947300 1.158559 -0.481147 6 6 0 -2.909815 0.157132 -0.628019 7 1 0 0.942521 -1.736200 1.616172 8 1 0 -3.421127 -1.905844 -0.246588 9 1 0 -1.313119 -2.401588 0.967389 10 6 0 0.818508 -0.687178 1.300309 11 6 0 0.371987 1.875754 0.221329 12 1 0 -2.125730 2.149787 -0.895401 13 1 0 -3.837060 0.368175 -1.157507 14 1 0 0.576000 2.225625 1.252574 15 16 0 2.022799 -0.289596 -0.043948 16 8 0 1.675490 -1.165891 -1.155886 17 8 0 1.601878 1.321916 -0.280863 18 1 0 0.206334 2.753070 -0.435368 19 1 0 1.034257 -0.066886 2.186139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420563 1.401791 0.000000 4 C 2.795378 2.432684 1.410716 0.000000 5 C 2.423136 2.807412 2.434133 1.399081 0.000000 6 C 1.399764 2.426625 2.801363 2.419472 1.396733 7 H 4.056501 2.668864 2.170249 3.427885 4.596678 8 H 1.089446 2.155777 3.407303 3.884566 3.408482 9 H 2.158018 1.088158 2.163448 3.420952 3.895522 10 C 3.794015 2.525359 1.484524 2.480858 3.772270 11 C 4.288554 3.787780 2.497758 1.497777 2.527238 12 H 3.409725 3.896422 3.422578 2.161918 1.089026 13 H 2.159823 3.410823 3.889743 3.406034 2.157165 14 H 4.862699 4.231873 2.900394 2.174657 3.242138 15 S 4.772848 3.736727 2.651313 3.008223 4.248527 16 O 4.475795 3.614134 2.977993 3.431355 4.356942 17 O 4.930211 4.209334 2.908399 2.428414 3.558576 18 H 4.840939 4.601331 3.438498 2.188732 2.680055 19 H 4.489815 3.281964 2.165342 2.847082 4.183994 6 7 8 9 10 6 C 0.000000 7 H 4.843718 0.000000 8 H 2.159351 4.747640 0.000000 9 H 3.412011 2.439584 2.482580 0.000000 10 C 4.281554 1.102541 4.674670 2.755697 0.000000 11 C 3.800694 3.913734 5.376536 4.657450 2.816416 12 H 2.157998 5.551853 4.306640 4.984510 4.640910 13 H 1.088429 5.913213 2.484740 4.307789 5.369258 14 H 4.468355 3.995322 5.940837 5.006116 2.923270 15 S 4.987122 2.452685 5.682398 4.075740 1.848085 16 O 4.801464 2.923491 5.229709 3.868724 2.645086 17 O 4.672538 3.658629 5.970778 4.890789 2.673992 18 H 4.060343 4.990425 5.907587 5.554004 3.901620 19 H 4.850296 1.766320 5.399108 3.527939 1.102726 11 12 13 14 15 11 C 0.000000 12 H 2.749685 0.000000 13 H 4.678681 2.484249 0.000000 14 H 1.107925 3.452375 5.360383 0.000000 15 S 2.735743 4.887315 6.000885 3.178134 0.000000 16 O 3.584333 5.050826 5.722024 4.302550 1.457711 17 O 1.439293 3.867569 5.591080 2.054396 1.682342 18 H 1.108321 2.452366 4.749551 1.806654 3.565189 19 H 2.841290 4.939134 5.924438 2.517370 2.449511 16 17 18 19 16 O 0.000000 17 O 2.638232 0.000000 18 H 4.246860 2.004898 0.000000 19 H 3.576048 2.887397 3.938262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715497 0.8362845 0.6930096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0481424254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748117000181E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972294 0.000189314 0.001086776 2 6 -0.000530160 -0.000033572 0.000164592 3 6 -0.000103435 -0.000375934 -0.000718493 4 6 0.000149968 -0.000486557 -0.001113362 5 6 -0.000178336 -0.000383923 -0.000528284 6 6 -0.000767918 0.000117069 0.000759610 7 1 -0.000028148 -0.000045568 -0.000054874 8 1 -0.000101043 0.000061750 0.000180455 9 1 -0.000051014 0.000003687 0.000030833 10 6 -0.000225418 -0.000479690 -0.000431533 11 6 -0.000009606 -0.000181088 -0.001161282 12 1 -0.000002635 -0.000047864 -0.000075191 13 1 -0.000077504 0.000032083 0.000136130 14 1 -0.000133403 0.000063534 -0.000188568 15 16 0.001182430 -0.000168850 0.001133392 16 8 0.000608644 0.001693182 -0.000737746 17 8 0.001252504 0.000238667 0.001704688 18 1 0.000046263 -0.000133261 -0.000168724 19 1 -0.000058897 -0.000062980 -0.000018420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704688 RMS 0.000582696 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015780576 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69748 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685865 -1.120434 -0.100166 2 6 0 -1.495738 -1.404302 0.572893 3 6 0 -0.516429 -0.410100 0.705840 4 6 0 -0.740712 0.871252 0.160189 5 6 0 -1.948692 1.155243 -0.486290 6 6 0 -2.917381 0.158003 -0.620899 7 1 0 0.939154 -1.741916 1.609599 8 1 0 -3.435450 -1.900860 -0.226294 9 1 0 -1.319392 -2.401320 0.971586 10 6 0 0.816343 -0.692034 1.295935 11 6 0 0.371133 1.873887 0.210104 12 1 0 -2.125623 2.145176 -0.904348 13 1 0 -3.848022 0.371518 -1.143379 14 1 0 0.561010 2.236272 1.239969 15 16 0 2.027097 -0.290044 -0.039884 16 8 0 1.680330 -1.154084 -1.161625 17 8 0 1.611449 1.323294 -0.268521 18 1 0 0.208848 2.743025 -0.458445 19 1 0 1.027879 -0.074035 2.184625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420883 1.401841 0.000000 4 C 2.796107 2.432803 1.410638 0.000000 5 C 2.423060 2.806832 2.433691 1.399215 0.000000 6 C 1.399702 2.426315 2.801348 2.420064 1.396769 7 H 4.055897 2.667854 2.170077 3.428029 4.596296 8 H 1.089427 2.155865 3.407628 3.885304 3.408492 9 H 2.157909 1.088164 2.163407 3.420959 3.894941 10 C 3.794481 2.525041 1.484581 2.481573 3.772821 11 C 4.290392 3.789901 2.500024 1.497988 2.526460 12 H 3.409514 3.895868 3.422228 2.161966 1.089056 13 H 2.159820 3.410625 3.889736 3.406523 2.157184 14 H 4.858563 4.234262 2.906794 2.173404 3.232212 15 S 4.785937 3.745322 2.653308 3.008223 4.253826 16 O 4.493494 3.627475 2.977698 3.422079 4.354179 17 O 4.946419 4.219285 2.912370 2.433269 3.570752 18 H 4.840872 4.601042 3.438572 2.188128 2.678956 19 H 4.484096 3.276574 2.164401 2.849530 4.183885 6 7 8 9 10 6 C 0.000000 7 H 4.843312 0.000000 8 H 2.159405 4.746886 0.000000 9 H 3.411703 2.437807 2.482556 0.000000 10 C 4.282232 1.102597 4.675060 2.754673 0.000000 11 C 3.801203 3.918580 5.378591 4.659949 2.821559 12 H 2.157795 5.551781 4.306485 4.983951 4.641785 13 H 1.088424 5.912913 2.484948 4.307631 5.370074 14 H 4.458837 4.013178 5.936117 5.011507 2.939950 15 S 4.998619 2.452008 5.698149 4.084060 1.847142 16 O 4.811747 2.928237 5.253925 3.886453 2.645669 17 O 4.689603 3.657161 5.989003 4.899025 2.672314 18 H 4.059807 4.992479 5.907662 5.553809 3.904680 19 H 4.846636 1.766453 5.391766 3.520994 1.102923 11 12 13 14 15 11 C 0.000000 12 H 2.747615 0.000000 13 H 4.678706 2.483879 0.000000 14 H 1.108151 3.438661 5.347636 0.000000 15 S 2.736295 4.891082 6.014349 3.188998 0.000000 16 O 3.572708 5.043469 5.735022 4.302911 1.457777 17 O 1.438964 3.878850 5.610444 2.052436 1.681636 18 H 1.108464 2.450715 4.748828 1.807049 3.561002 19 H 2.850342 4.940772 5.920181 2.539264 2.448170 16 17 18 19 16 O 0.000000 17 O 2.634346 0.000000 18 H 4.224592 2.004744 0.000000 19 H 3.576253 2.882881 3.948728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784392 0.8330724 0.6907825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9585373306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751184618783E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882783 0.000194107 0.001006975 2 6 -0.000509003 -0.000000854 0.000208276 3 6 -0.000111682 -0.000336487 -0.000627861 4 6 0.000122986 -0.000437506 -0.000983456 5 6 -0.000161287 -0.000351871 -0.000491994 6 6 -0.000667416 0.000110127 0.000653814 7 1 -0.000025253 -0.000044357 -0.000057350 8 1 -0.000088912 0.000061358 0.000166318 9 1 -0.000050204 0.000007787 0.000036522 10 6 -0.000200924 -0.000465802 -0.000429660 11 6 -0.000014398 -0.000159498 -0.001046258 12 1 -0.000001690 -0.000045115 -0.000070294 13 1 -0.000065724 0.000028834 0.000115350 14 1 -0.000122394 0.000055486 -0.000184812 15 16 0.001047220 -0.000128557 0.000925523 16 8 0.000677024 0.001481535 -0.000677329 17 8 0.001057481 0.000224510 0.001623385 18 1 0.000046559 -0.000130594 -0.000148187 19 1 -0.000049600 -0.000063103 -0.000018964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623385 RMS 0.000525273 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018054271 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96317 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695381 -1.118212 -0.089378 2 6 0 -1.501258 -1.404431 0.575526 3 6 0 -0.517418 -0.413425 0.699316 4 6 0 -0.739458 0.866564 0.149807 5 6 0 -1.950028 1.151917 -0.491552 6 6 0 -2.924674 0.158919 -0.614152 7 1 0 0.935807 -1.748135 1.602109 8 1 0 -3.449738 -1.895531 -0.205708 9 1 0 -1.326210 -2.400641 0.976825 10 6 0 0.814222 -0.697234 1.291186 11 6 0 0.370127 1.872027 0.198938 12 1 0 -2.125359 2.140487 -0.913568 13 1 0 -3.858361 0.374794 -1.130180 14 1 0 0.545819 2.247185 1.226983 15 16 0 2.031306 -0.290389 -0.036176 16 8 0 1.686103 -1.142655 -1.167432 17 8 0 1.620506 1.324669 -0.255699 18 1 0 0.211488 2.732633 -0.481641 19 1 0 1.021946 -0.081955 2.182907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421216 1.401913 0.000000 4 C 2.796815 2.432898 1.410544 0.000000 5 C 2.422969 2.806237 2.433276 1.399373 0.000000 6 C 1.399652 2.426007 2.801368 2.420654 1.396786 7 H 4.055053 2.666701 2.169873 3.428170 4.595841 8 H 1.089409 2.155941 3.407963 3.886023 3.408485 9 H 2.157786 1.088171 2.163374 3.420945 3.894348 10 C 3.794797 2.524627 1.484628 2.482364 3.773405 11 C 4.292085 3.791975 2.502279 1.498182 2.525560 12 H 3.409301 3.895298 3.421891 2.162028 1.089087 13 H 2.159828 3.410426 3.889762 3.407015 2.157197 14 H 4.854285 4.236652 2.913374 2.172179 3.222146 15 S 4.798926 3.754235 2.655575 3.008366 4.258947 16 O 4.512227 3.642211 2.978595 3.414004 4.352392 17 O 4.962077 4.228987 2.916117 2.437976 3.582482 18 H 4.840740 4.600695 3.438552 2.187519 2.677856 19 H 4.478351 3.270960 2.163459 2.852321 4.184232 6 7 8 9 10 6 C 0.000000 7 H 4.842725 0.000000 8 H 2.159463 4.745834 0.000000 9 H 3.411399 2.435871 2.482517 0.000000 10 C 4.282832 1.102656 4.675250 2.753519 0.000000 11 C 3.801522 3.923577 5.380483 4.662441 2.826893 12 H 2.157584 5.551644 4.306331 4.983380 4.642708 13 H 1.088419 5.912383 2.485154 4.307469 5.370780 14 H 4.449153 4.031797 5.931203 5.016908 2.957324 15 S 5.009758 2.451351 5.713761 4.092951 1.846268 16 O 4.822808 2.932560 5.279071 3.905688 2.646390 17 O 4.705967 3.655460 6.006626 4.907157 2.670400 18 H 4.059197 4.994390 5.907674 5.553570 3.907708 19 H 4.843282 1.766607 5.384283 3.513514 1.103125 11 12 13 14 15 11 C 0.000000 12 H 2.745394 0.000000 13 H 4.678501 2.483523 0.000000 14 H 1.108372 3.424695 5.334685 0.000000 15 S 2.736939 4.894572 6.027228 3.200239 0.000000 16 O 3.561891 5.036935 5.748488 4.304009 1.457828 17 O 1.438660 3.889711 5.628939 2.050448 1.680881 18 H 1.108601 2.449092 4.748018 1.807438 3.556520 19 H 2.859904 4.942969 5.916296 2.562300 2.446750 16 17 18 19 16 O 0.000000 17 O 2.631207 0.000000 18 H 4.202696 2.004680 0.000000 19 H 3.576446 2.878136 3.959617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851052 0.8298388 0.6885461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8635843344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753963164244E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797799 0.000196305 0.000926148 2 6 -0.000482676 0.000023718 0.000236266 3 6 -0.000115958 -0.000303620 -0.000546216 4 6 0.000102161 -0.000394524 -0.000864162 5 6 -0.000143615 -0.000321781 -0.000453858 6 6 -0.000577244 0.000104518 0.000561428 7 1 -0.000022482 -0.000042740 -0.000058845 8 1 -0.000077612 0.000060685 0.000152193 9 1 -0.000048572 0.000010960 0.000039796 10 6 -0.000178125 -0.000450945 -0.000418803 11 6 -0.000013873 -0.000142738 -0.000942125 12 1 -0.000000642 -0.000042425 -0.000065063 13 1 -0.000055503 0.000026122 0.000097373 14 1 -0.000110680 0.000047270 -0.000180369 15 16 0.000927892 -0.000092449 0.000763682 16 8 0.000710450 0.001304892 -0.000615982 17 8 0.000879731 0.000207415 0.001516174 18 1 0.000046451 -0.000127394 -0.000128778 19 1 -0.000041904 -0.000063271 -0.000018862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516174 RMS 0.000473001 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020484830 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22888 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704875 -1.115758 -0.078431 2 6 0 -1.507046 -1.404319 0.578688 3 6 0 -0.518524 -0.416716 0.693054 4 6 0 -0.738323 0.861887 0.139711 5 6 0 -1.951288 1.148584 -0.496894 6 6 0 -2.931699 0.159892 -0.607757 7 1 0 0.932496 -1.754869 1.593727 8 1 0 -3.463961 -1.889852 -0.184923 9 1 0 -1.333513 -2.399597 0.982971 10 6 0 0.812146 -0.702785 1.286113 11 6 0 0.369012 1.870142 0.187807 12 1 0 -2.124915 2.135734 -0.923001 13 1 0 -3.868108 0.378036 -1.117853 14 1 0 0.530562 2.258293 1.213579 15 16 0 2.035438 -0.290626 -0.032746 16 8 0 1.692677 -1.131501 -1.173282 17 8 0 1.629013 1.326014 -0.242576 18 1 0 0.214257 2.721885 -0.504921 19 1 0 1.016405 -0.090689 2.181071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421566 1.402004 0.000000 4 C 2.797498 2.432967 1.410435 0.000000 5 C 2.422860 2.805627 2.432889 1.399551 0.000000 6 C 1.399614 2.425705 2.801428 2.421240 1.396785 7 H 4.054016 2.665437 2.169637 3.428296 4.595318 8 H 1.089391 2.156005 3.408309 3.886715 3.408460 9 H 2.157650 1.088180 2.163348 3.420909 3.893743 10 C 3.794993 2.524134 1.484668 2.483223 3.774023 11 C 4.293631 3.794006 2.504539 1.498360 2.524530 12 H 3.409084 3.894716 3.421568 2.162101 1.089119 13 H 2.159845 3.410228 3.889824 3.407511 2.157205 14 H 4.849904 4.239064 2.920138 2.170994 3.211970 15 S 4.811808 3.763424 2.658083 3.008617 4.263888 16 O 4.531822 3.658149 2.980526 3.406950 4.351410 17 O 4.977126 4.238403 2.919662 2.442507 3.593705 18 H 4.840531 4.600289 3.438449 2.186905 2.676738 19 H 4.472588 3.265128 2.162521 2.855456 4.185032 6 7 8 9 10 6 C 0.000000 7 H 4.841987 0.000000 8 H 2.159524 4.744538 0.000000 9 H 3.411099 2.433822 2.482464 0.000000 10 C 4.283379 1.102720 4.675272 2.752257 0.000000 11 C 3.801654 3.928719 5.382208 4.664928 2.832420 12 H 2.157367 5.551439 4.306176 4.982798 4.643674 13 H 1.088415 5.911662 2.485360 4.307306 5.371407 14 H 4.439348 4.051115 5.926140 5.022340 2.975322 15 S 5.020563 2.450695 5.729229 4.102349 1.845456 16 O 4.834497 2.936461 5.304984 3.926234 2.647216 17 O 4.721578 3.653626 6.023579 4.915150 2.668368 18 H 4.058501 4.996151 5.907606 5.553287 3.910709 19 H 4.840235 1.766779 5.376671 3.505512 1.103328 11 12 13 14 15 11 C 0.000000 12 H 2.743011 0.000000 13 H 4.678067 2.483181 0.000000 14 H 1.108589 3.410507 5.321583 0.000000 15 S 2.737615 4.897787 6.039571 3.211692 0.000000 16 O 3.551691 5.031051 5.762300 4.305615 1.457868 17 O 1.438370 3.900078 5.646513 2.048445 1.680099 18 H 1.108732 2.447467 4.747106 1.807819 3.551742 19 H 2.870032 4.945718 5.912789 2.586465 2.445279 16 17 18 19 16 O 0.000000 17 O 2.628620 0.000000 18 H 4.181031 2.004699 0.000000 19 H 3.576635 2.873395 3.970966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915793 0.8266005 0.6863149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7647951773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756473221909E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716861 0.000195574 0.000844988 2 6 -0.000451528 0.000041654 0.000250725 3 6 -0.000117020 -0.000275259 -0.000473124 4 6 0.000085602 -0.000355605 -0.000755531 5 6 -0.000126855 -0.000293188 -0.000414209 6 6 -0.000497041 0.000099329 0.000481612 7 1 -0.000019909 -0.000040498 -0.000059246 8 1 -0.000067017 0.000059590 0.000138185 9 1 -0.000046159 0.000013327 0.000041029 10 6 -0.000157195 -0.000433279 -0.000400872 11 6 -0.000009727 -0.000129056 -0.000847719 12 1 0.000000256 -0.000039757 -0.000059545 13 1 -0.000046658 0.000023772 0.000082033 14 1 -0.000098791 0.000039140 -0.000175467 15 16 0.000820847 -0.000063016 0.000636750 16 8 0.000716745 0.001155353 -0.000554890 17 8 0.000720757 0.000188805 0.001394306 18 1 0.000046076 -0.000123847 -0.000110565 19 1 -0.000035521 -0.000063040 -0.000018462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394306 RMS 0.000424906 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023139519 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49460 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714324 -1.113083 -0.067372 2 6 0 -1.513055 -1.403994 0.582306 3 6 0 -0.519731 -0.419991 0.687043 4 6 0 -0.737288 0.857212 0.129904 5 6 0 -1.952470 1.145252 -0.502276 6 6 0 -2.938468 0.160932 -0.601677 7 1 0 0.929225 -1.762106 1.584499 8 1 0 -3.478083 -1.883839 -0.164025 9 1 0 -1.341223 -2.398232 0.989886 10 6 0 0.810117 -0.708682 1.280764 11 6 0 0.367824 1.868212 0.176676 12 1 0 -2.124297 2.130931 -0.932580 13 1 0 -3.877311 0.381272 -1.106317 14 1 0 0.515335 2.269560 1.199710 15 16 0 2.039500 -0.290761 -0.029525 16 8 0 1.699936 -1.120535 -1.179152 17 8 0 1.636964 1.327306 -0.229279 18 1 0 0.217162 2.710766 -0.528287 19 1 0 1.011206 -0.100240 2.179176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421933 1.402114 0.000000 4 C 2.798152 2.433009 1.410313 0.000000 5 C 2.422734 2.805005 2.432531 1.399745 0.000000 6 C 1.399584 2.425409 2.801528 2.421820 1.396768 7 H 4.052821 2.664088 2.169372 3.428402 4.594728 8 H 1.089373 2.156061 3.408668 3.887378 3.408416 9 H 2.157501 1.088190 2.163330 3.420851 3.893128 10 C 3.795089 2.523575 1.484704 2.484143 3.774678 11 C 4.295034 3.795994 2.506811 1.498527 2.523373 12 H 3.408863 3.894122 3.421259 2.162181 1.089151 13 H 2.159871 3.410034 3.889924 3.408006 2.157208 14 H 4.845459 4.241527 2.927093 2.169856 3.201701 15 S 4.824572 3.772833 2.660796 3.008955 4.268659 16 O 4.552120 3.675104 2.983348 3.400760 4.351093 17 O 4.991535 4.247504 2.923017 2.446850 3.604401 18 H 4.840235 4.599817 3.438267 2.186288 2.675596 19 H 4.466812 3.259089 2.161590 2.858927 4.186265 6 7 8 9 10 6 C 0.000000 7 H 4.841125 0.000000 8 H 2.159585 4.743050 0.000000 9 H 3.410804 2.431697 2.482395 0.000000 10 C 4.283889 1.102789 4.675155 2.750900 0.000000 11 C 3.801606 3.933999 5.383769 4.667408 2.838136 12 H 2.157144 5.551164 4.306018 4.982208 4.644683 13 H 1.088411 5.910783 2.485563 4.307140 5.371978 14 H 4.429454 4.071081 5.920970 5.027834 2.993892 15 S 5.031059 2.450029 5.744538 4.112167 1.844694 16 O 4.846692 2.939961 5.331510 3.947895 2.648129 17 O 4.736422 3.651733 6.039820 4.922966 2.666299 18 H 4.057714 4.997748 5.907446 5.552952 3.913679 19 H 4.837487 1.766964 5.368942 3.497013 1.103532 11 12 13 14 15 11 C 0.000000 12 H 2.740463 0.000000 13 H 4.677418 2.482851 0.000000 14 H 1.108800 3.396106 5.308365 0.000000 15 S 2.738282 4.900746 6.051427 3.223250 0.000000 16 O 3.541948 5.025692 5.776367 4.307552 1.457899 17 O 1.438088 3.909928 5.663163 2.046437 1.679309 18 H 1.108859 2.445832 4.746090 1.808188 3.546667 19 H 2.880755 4.948993 5.909646 2.611741 2.443777 16 17 18 19 16 O 0.000000 17 O 2.626432 0.000000 18 H 4.159460 2.004796 0.000000 19 H 3.576830 2.868818 3.982790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978911 0.8233719 0.6840989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6634258871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758732469151E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639509 0.000191584 0.000764398 2 6 -0.000416507 0.000054110 0.000253668 3 6 -0.000115315 -0.000249643 -0.000408169 4 6 0.000072185 -0.000319531 -0.000657162 5 6 -0.000112190 -0.000265837 -0.000373550 6 6 -0.000426086 0.000094300 0.000413183 7 1 -0.000017565 -0.000037572 -0.000058582 8 1 -0.000057060 0.000057989 0.000124402 9 1 -0.000043057 0.000014986 0.000040582 10 6 -0.000138091 -0.000412007 -0.000377694 11 6 -0.000003221 -0.000117043 -0.000762141 12 1 0.000000855 -0.000037075 -0.000053794 13 1 -0.000039025 0.000021660 0.000069091 14 1 -0.000087121 0.000031260 -0.000170443 15 16 0.000723619 -0.000040856 0.000535608 16 8 0.000701997 0.001026063 -0.000494643 17 8 0.000580719 0.000170003 0.001266760 18 1 0.000045573 -0.000120211 -0.000093521 19 1 -0.000030201 -0.000062179 -0.000017994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266760 RMS 0.000380337 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026139648 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76033 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723701 -1.110203 -0.056247 2 6 0 -1.519232 -1.403479 0.586301 3 6 0 -0.521023 -0.423257 0.681270 4 6 0 -0.736338 0.852535 0.120382 5 6 0 -1.953584 1.141928 -0.507656 6 6 0 -2.945002 0.162043 -0.595867 7 1 0 0.925994 -1.769814 1.574487 8 1 0 -3.492063 -1.877517 -0.143102 9 1 0 -1.349252 -2.396587 0.997426 10 6 0 0.808133 -0.714903 1.275181 11 6 0 0.366592 1.866223 0.165502 12 1 0 -2.123532 2.126096 -0.942227 13 1 0 -3.886029 0.384522 -1.095470 14 1 0 0.500198 2.280985 1.185315 15 16 0 2.043499 -0.290808 -0.026458 16 8 0 1.707772 -1.109692 -1.185019 17 8 0 1.644371 1.328528 -0.215891 18 1 0 0.220219 2.699244 -0.551784 19 1 0 1.006306 -0.110579 2.177262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.422316 1.402239 0.000000 4 C 2.798777 2.433024 1.410178 0.000000 5 C 2.422591 2.804372 2.432197 1.399953 0.000000 6 C 1.399562 2.425119 2.801666 2.422394 1.396734 7 H 4.051500 2.662676 2.169080 3.428482 4.594076 8 H 1.089355 2.156109 3.409038 3.888011 3.408352 9 H 2.157341 1.088201 2.163319 3.420771 3.892503 10 C 3.795104 2.522959 1.484737 2.485119 3.775369 11 C 4.296300 3.797940 2.509103 1.498683 2.522094 12 H 3.408635 3.893517 3.420962 2.162268 1.089183 13 H 2.159906 3.409843 3.890061 3.408502 2.157205 14 H 4.840987 4.244077 2.934260 2.168772 3.191339 15 S 4.837199 3.782402 2.663681 3.009367 4.273284 16 O 4.572972 3.692890 2.986930 3.395302 4.351337 17 O 5.005292 4.256261 2.926189 2.451004 3.614585 18 H 4.839846 4.599267 3.438004 2.185667 2.674434 19 H 4.461027 3.252858 2.160669 2.862717 4.187900 6 7 8 9 10 6 C 0.000000 7 H 4.840157 0.000000 8 H 2.159647 4.741407 0.000000 9 H 3.410512 2.429525 2.482313 0.000000 10 C 4.284376 1.102865 4.674921 2.749459 0.000000 11 C 3.801390 3.939408 5.385169 4.669879 2.844039 12 H 2.156915 5.550817 4.305856 4.981609 4.645733 13 H 1.088407 5.909771 2.485766 4.306973 5.372511 14 H 4.419494 4.091666 5.915740 5.033433 3.013013 15 S 5.041274 2.449347 5.759662 4.122306 1.843977 16 O 4.859291 2.943095 5.358491 3.970461 2.649111 17 O 4.750517 3.649828 6.055326 4.930558 2.664245 18 H 4.056841 4.999162 5.907182 5.552548 3.916611 19 H 4.835018 1.767158 5.361108 3.488051 1.103734 11 12 13 14 15 11 C 0.000000 12 H 2.737757 0.000000 13 H 4.676566 2.482531 0.000000 14 H 1.109007 3.381476 5.295048 0.000000 15 S 2.738914 4.903489 6.062851 3.234856 0.000000 16 O 3.532525 5.020772 5.790621 4.309687 1.457926 17 O 1.437809 3.919282 5.678919 2.044427 1.678523 18 H 1.108985 2.444200 4.744977 1.808546 3.541289 19 H 2.892086 4.952758 5.906846 2.638121 2.442260 16 17 18 19 16 O 0.000000 17 O 2.624528 0.000000 18 H 4.137848 2.004967 0.000000 19 H 3.577039 2.864496 3.995088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040666 0.8201657 0.6819053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5605210326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760756678339E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565663 0.000184412 0.000685134 2 6 -0.000378476 0.000062074 0.000247130 3 6 -0.000111295 -0.000225808 -0.000350815 4 6 0.000061073 -0.000285408 -0.000568567 5 6 -0.000099967 -0.000239525 -0.000332373 6 6 -0.000363606 0.000089167 0.000354880 7 1 -0.000015449 -0.000034007 -0.000056956 8 1 -0.000047721 0.000055843 0.000110955 9 1 -0.000039388 0.000016013 0.000038795 10 6 -0.000120663 -0.000387061 -0.000350833 11 6 0.000004826 -0.000105687 -0.000684671 12 1 0.000001100 -0.000034345 -0.000047893 13 1 -0.000032448 0.000019716 0.000058279 14 1 -0.000075926 0.000023688 -0.000165689 15 16 0.000634571 -0.000025465 0.000453262 16 8 0.000670982 0.000911679 -0.000435656 17 8 0.000458717 0.000152097 0.001140132 18 1 0.000045077 -0.000116779 -0.000077528 19 1 -0.000025742 -0.000060604 -0.000017585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140132 RMS 0.000338866 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029664625 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02606 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732974 -1.107141 -0.045104 2 6 0 -1.525520 -1.402800 0.590593 3 6 0 -0.522380 -0.426516 0.675711 4 6 0 -0.735463 0.847863 0.111132 5 6 0 -1.954650 1.138626 -0.512987 6 6 0 -2.951323 0.163229 -0.590279 7 1 0 0.922800 -1.777947 1.563762 8 1 0 -3.505852 -1.870924 -0.122238 9 1 0 -1.357506 -2.394705 1.005445 10 6 0 0.806193 -0.721421 1.269400 11 6 0 0.365339 1.864169 0.154226 12 1 0 -2.122666 2.121253 -0.951855 13 1 0 -3.894322 0.387799 -1.085199 14 1 0 0.485180 2.292607 1.170310 15 16 0 2.047437 -0.290782 -0.023501 16 8 0 1.716081 -1.098926 -1.190859 17 8 0 1.651258 1.329670 -0.202451 18 1 0 0.223454 2.687272 -0.575495 19 1 0 1.001666 -0.121659 2.175352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422716 1.402379 0.000000 4 C 2.799375 2.433013 1.410033 0.000000 5 C 2.422431 2.803727 2.431886 1.400173 0.000000 6 C 1.399547 2.424833 2.801838 2.422961 1.396686 7 H 4.050076 2.661215 2.168766 3.428534 4.593365 8 H 1.089338 2.156150 3.409421 3.888614 3.408270 9 H 2.157171 1.088213 2.163314 3.420669 3.891869 10 C 3.795050 2.522290 1.484770 2.486149 3.776100 11 C 4.297436 3.799849 2.511420 1.498833 2.520701 12 H 3.408401 3.892901 3.420675 2.162359 1.089216 13 H 2.159947 3.409654 3.890233 3.408997 2.157197 14 H 4.836531 4.246766 2.941672 2.167744 3.180869 15 S 4.849663 3.792060 2.666698 3.009845 4.277791 16 O 4.594226 3.711319 2.991142 3.390462 4.352059 17 O 5.018395 4.264649 2.929174 2.454976 3.624293 18 H 4.839354 4.598626 3.437653 2.185041 2.673265 19 H 4.455236 3.246452 2.159762 2.866808 4.189902 6 7 8 9 10 6 C 0.000000 7 H 4.839100 0.000000 8 H 2.159709 4.739642 0.000000 9 H 3.410222 2.427325 2.482218 0.000000 10 C 4.284850 1.102947 4.674586 2.747935 0.000000 11 C 3.801018 3.944941 5.386416 4.672342 2.850130 12 H 2.156680 5.550401 4.305688 4.981001 4.646825 13 H 1.088404 5.908647 2.485967 4.306804 5.373021 14 H 4.409476 4.112873 5.910500 5.039203 3.032694 15 S 5.051234 2.448647 5.774567 4.132658 1.843293 16 O 4.872207 2.945895 5.385770 3.993712 2.650147 17 O 4.763901 3.647937 6.070093 4.937879 2.662228 18 H 4.055887 5.000368 5.906803 5.552053 3.919491 19 H 4.832804 1.767357 5.353183 3.478665 1.103935 11 12 13 14 15 11 C 0.000000 12 H 2.734900 0.000000 13 H 4.675528 2.482219 0.000000 14 H 1.109211 3.366572 5.281634 0.000000 15 S 2.739499 4.906068 6.073893 3.246495 0.000000 16 O 3.523307 5.016239 5.805010 4.311930 1.457950 17 O 1.437531 3.928194 5.693841 2.042416 1.677750 18 H 1.109109 2.442601 4.743781 1.808894 3.535593 19 H 2.904027 4.956967 5.904357 2.665623 2.440736 16 17 18 19 16 O 0.000000 17 O 2.622829 0.000000 18 H 4.116055 2.005210 0.000000 19 H 3.577264 2.860467 4.007850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101282 0.8169937 0.6797388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4569748714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762560410477E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495376 0.000174287 0.000607971 2 6 -0.000338472 0.000066329 0.000233056 3 6 -0.000105343 -0.000203185 -0.000300444 4 6 0.000051773 -0.000252748 -0.000489096 5 6 -0.000090140 -0.000214169 -0.000291270 6 6 -0.000308743 0.000083890 0.000305395 7 1 -0.000013539 -0.000029917 -0.000054503 8 1 -0.000039014 0.000053158 0.000097957 9 1 -0.000035300 0.000016471 0.000035984 10 6 -0.000104757 -0.000358850 -0.000321557 11 6 0.000013945 -0.000094357 -0.000614669 12 1 0.000001000 -0.000031545 -0.000041942 13 1 -0.000026779 0.000017898 0.000049316 14 1 -0.000065343 0.000016386 -0.000161610 15 16 0.000552663 -0.000015811 0.000384663 16 8 0.000627560 0.000808466 -0.000378397 17 8 0.000353129 0.000135878 0.001018811 18 1 0.000044717 -0.000113856 -0.000062377 19 1 -0.000021982 -0.000058322 -0.000017290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018811 RMS 0.000300227 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033986457 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29180 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742111 -1.103923 -0.033987 2 6 0 -1.531862 -1.401981 0.595098 3 6 0 -0.523782 -0.429761 0.670343 4 6 0 -0.734655 0.843202 0.102140 5 6 0 -1.955693 1.135360 -0.518217 6 6 0 -2.957458 0.164490 -0.584857 7 1 0 0.919638 -1.786450 1.552400 8 1 0 -3.519396 -1.864111 -0.101522 9 1 0 -1.365880 -2.392627 1.013793 10 6 0 0.804297 -0.728201 1.263453 11 6 0 0.364086 1.862050 0.142779 12 1 0 -2.121757 2.116432 -0.961369 13 1 0 -3.902257 0.391115 -1.075381 14 1 0 0.470288 2.304500 1.154587 15 16 0 2.051312 -0.290700 -0.020624 16 8 0 1.724762 -1.088211 -1.196647 17 8 0 1.657660 1.330723 -0.188965 18 1 0 0.226899 2.674782 -0.599545 19 1 0 0.997253 -0.133415 2.173458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423130 1.402533 0.000000 4 C 2.799948 2.432980 1.409878 0.000000 5 C 2.422255 2.803070 2.431594 1.400405 0.000000 6 C 1.399537 2.424551 2.802042 2.423523 1.396625 7 H 4.048565 2.659717 2.168431 3.428558 4.592598 8 H 1.089319 2.156185 3.409815 3.889190 3.408170 9 H 2.156992 1.088226 2.163315 3.420548 3.891225 10 C 3.794934 2.521570 1.484803 2.487233 3.776871 11 C 4.298454 3.801724 2.513768 1.498978 2.519201 12 H 3.408161 3.892273 3.420395 2.162456 1.089248 13 H 2.159995 3.409467 3.890435 3.409493 2.157184 14 H 4.832138 4.249662 2.949381 2.166777 3.170260 15 S 4.861935 3.801735 2.669809 3.010385 4.282212 16 O 4.615732 3.730201 2.995856 3.386138 4.353193 17 O 5.030856 4.272643 2.931963 2.458778 3.633579 18 H 4.838749 4.597870 3.437197 2.184407 2.672105 19 H 4.449443 3.239892 2.158871 2.871175 4.192231 6 7 8 9 10 6 C 0.000000 7 H 4.837965 0.000000 8 H 2.159770 4.737775 0.000000 9 H 3.409934 2.425106 2.482113 0.000000 10 C 4.285317 1.103034 4.674159 2.746327 0.000000 11 C 3.800502 3.950598 5.387521 4.674797 2.856413 12 H 2.156440 5.549919 4.305514 4.980384 4.647963 13 H 1.088402 5.907427 2.486167 4.306632 5.373515 14 H 4.399403 4.134735 5.905311 5.045229 3.052980 15 S 5.060962 2.447929 5.789210 4.143105 1.842636 16 O 4.885359 2.948393 5.413179 4.017414 2.651217 17 O 4.776625 3.646066 6.084120 4.944872 2.660247 18 H 4.054863 5.001334 5.906293 5.551436 3.922300 19 H 4.830816 1.767558 5.345181 3.468899 1.104134 11 12 13 14 15 11 C 0.000000 12 H 2.731898 0.000000 13 H 4.674318 2.481914 0.000000 14 H 1.109413 3.351319 5.268107 0.000000 15 S 2.740030 4.908543 6.084601 3.258193 0.000000 16 O 3.514191 5.012065 5.819489 4.314219 1.457974 17 O 1.437253 3.936742 5.708001 2.040398 1.676996 18 H 1.109233 2.441077 4.742519 1.809234 3.529549 19 H 2.916580 4.961570 5.902142 2.694293 2.439216 16 17 18 19 16 O 0.000000 17 O 2.621291 0.000000 18 H 4.093927 2.005529 0.000000 19 H 3.577501 2.856726 4.021064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160945 0.8138679 0.6776030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3535963158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764157557729E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428863 0.000161602 0.000533668 2 6 -0.000297585 0.000067534 0.000213341 3 6 -0.000097846 -0.000181526 -0.000256359 4 6 0.000043998 -0.000221324 -0.000418058 5 6 -0.000082346 -0.000189792 -0.000250881 6 6 -0.000260638 0.000078505 0.000263427 7 1 -0.000011812 -0.000025453 -0.000051371 8 1 -0.000030979 0.000049968 0.000085518 9 1 -0.000030956 0.000016413 0.000032449 10 6 -0.000090240 -0.000328087 -0.000290871 11 6 0.000023916 -0.000082730 -0.000551507 12 1 0.000000617 -0.000028670 -0.000036057 13 1 -0.000021882 0.000016192 0.000041926 14 1 -0.000055408 0.000009212 -0.000158595 15 16 0.000477276 -0.000010703 0.000326376 16 8 0.000575003 0.000714124 -0.000323481 17 8 0.000261936 0.000121886 0.000905361 18 1 0.000044608 -0.000111746 -0.000047773 19 1 -0.000018798 -0.000055407 -0.000017111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905361 RMS 0.000264287 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039434865 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55755 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751076 -1.100584 -0.022947 2 6 0 -1.538193 -1.401048 0.599731 3 6 0 -0.525208 -0.432984 0.665137 4 6 0 -0.733908 0.838566 0.093389 5 6 0 -1.956744 1.132149 -0.523292 6 6 0 -2.963429 0.165828 -0.579544 7 1 0 0.916503 -1.795264 1.540485 8 1 0 -3.532633 -1.857134 -0.081045 9 1 0 -1.374268 -2.390398 1.022319 10 6 0 0.802445 -0.735205 1.257372 11 6 0 0.362852 1.859869 0.131078 12 1 0 -2.120870 2.111666 -0.970664 13 1 0 -3.909895 0.394480 -1.065891 14 1 0 0.455515 2.316765 1.138004 15 16 0 2.055123 -0.290581 -0.017799 16 8 0 1.733707 -1.077526 -1.202355 17 8 0 1.663615 1.331683 -0.175409 18 1 0 0.230602 2.661682 -0.624092 19 1 0 0.993039 -0.145773 2.171587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423559 1.402699 0.000000 4 C 2.800500 2.432925 1.409713 0.000000 5 C 2.422066 2.802401 2.431317 1.400648 0.000000 6 C 1.399533 2.424270 2.802271 2.424082 1.396551 7 H 4.046978 2.658187 2.168080 3.428557 4.591783 8 H 1.089301 2.156215 3.410220 3.889742 3.408053 9 H 2.156804 1.088240 2.163320 3.420407 3.890570 10 C 3.794763 2.520799 1.484838 2.488371 3.777685 11 C 4.299366 3.803575 2.516156 1.499121 2.517599 12 H 3.407914 3.891634 3.420121 2.162558 1.089281 13 H 2.160048 3.409279 3.890663 3.409990 2.157166 14 H 4.827867 4.252851 2.957455 2.165877 3.159464 15 S 4.873979 3.811351 2.672973 3.010984 4.286579 16 O 4.637329 3.749335 3.000944 3.382231 4.354679 17 O 5.042684 4.280214 2.934538 2.462425 3.642505 18 H 4.838018 4.596972 3.436614 2.183760 2.670976 19 H 4.443652 3.233200 2.157999 2.875792 4.194840 6 7 8 9 10 6 C 0.000000 7 H 4.836762 0.000000 8 H 2.159832 4.735821 0.000000 9 H 3.409646 2.422873 2.482000 0.000000 10 C 4.285782 1.103126 4.673648 2.744630 0.000000 11 C 3.799856 3.956381 5.388499 4.677250 2.862898 12 H 2.156193 5.549379 4.305331 4.979757 4.649150 13 H 1.088399 5.906123 2.486366 4.306457 5.374001 14 H 4.389268 4.157317 5.900241 5.051621 3.073944 15 S 5.070475 2.447197 5.803542 4.153528 1.841997 16 O 4.898664 2.950617 5.440540 4.041326 2.652299 17 O 4.788745 3.644209 6.097414 4.951482 2.658288 18 H 4.053776 5.002021 5.905636 5.550656 3.925016 19 H 4.829022 1.767758 5.337117 3.458801 1.104331 11 12 13 14 15 11 C 0.000000 12 H 2.728758 0.000000 13 H 4.672950 2.481613 0.000000 14 H 1.109613 3.335612 5.254439 0.000000 15 S 2.740507 4.910974 6.095017 3.269997 0.000000 16 O 3.505079 5.008233 5.834010 4.316512 1.458000 17 O 1.436975 3.945014 5.721479 2.038369 1.676263 18 H 1.109359 2.439682 4.741213 1.809568 3.523113 19 H 2.929746 4.966509 5.900161 2.724210 2.437705 16 17 18 19 16 O 0.000000 17 O 2.619890 0.000000 18 H 4.071289 2.005927 0.000000 19 H 3.577743 2.853233 4.034716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219810 0.8108010 0.6755016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2511706991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765561824287E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366485 0.000146905 0.000462970 2 6 -0.000256914 0.000066281 0.000189845 3 6 -0.000089216 -0.000160829 -0.000217838 4 6 0.000037564 -0.000191061 -0.000354795 5 6 -0.000076017 -0.000166488 -0.000211901 6 6 -0.000218509 0.000073053 0.000227740 7 1 -0.000010241 -0.000020786 -0.000047713 8 1 -0.000023679 0.000046331 0.000073755 9 1 -0.000026526 0.000015900 0.000028469 10 6 -0.000077023 -0.000295666 -0.000259607 11 6 0.000034673 -0.000070718 -0.000494521 12 1 0.000000037 -0.000025732 -0.000030365 13 1 -0.000017634 0.000014590 0.000035844 14 1 -0.000046089 0.000001949 -0.000157001 15 16 0.000408085 -0.000008982 0.000276120 16 8 0.000516252 0.000627492 -0.000271618 17 8 0.000182968 0.000110464 0.000800994 18 1 0.000044846 -0.000110734 -0.000033353 19 1 -0.000016091 -0.000051970 -0.000017026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800994 RMS 0.000231027 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 = 0.000000061 at pt 43 Maximum DWI gradient std dev = 0.046590137 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.82329 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759828 -1.097158 -0.012033 2 6 0 -1.544451 -1.400028 0.604407 3 6 0 -0.526636 -0.436173 0.660070 4 6 0 -0.733215 0.833970 0.084865 5 6 0 -1.957831 1.129015 -0.528153 6 6 0 -2.969255 0.167242 -0.574285 7 1 0 0.913391 -1.804325 1.528105 8 1 0 -3.545500 -1.850064 -0.060904 9 1 0 -1.382562 -2.388065 1.030873 10 6 0 0.800641 -0.742391 1.251189 11 6 0 0.361659 1.857628 0.119030 12 1 0 -2.120072 2.106998 -0.979630 13 1 0 -3.917291 0.397903 -1.056605 14 1 0 0.440846 2.329531 1.120389 15 16 0 2.058863 -0.290443 -0.015007 16 8 0 1.742805 -1.066861 -1.207960 17 8 0 1.669161 1.332545 -0.161739 18 1 0 0.234617 2.647855 -0.649321 19 1 0 0.988999 -0.158648 2.169743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424000 1.402877 0.000000 4 C 2.801036 2.432853 1.409538 0.000000 5 C 2.421865 2.801720 2.431051 1.400902 0.000000 6 C 1.399534 2.423988 2.802523 2.424640 1.396465 7 H 4.045324 2.656626 2.167718 3.428535 4.590926 8 H 1.089281 2.156239 3.410635 3.890273 3.407921 9 H 2.156607 1.088255 2.163328 3.420247 3.889904 10 C 3.794539 2.519974 1.484875 2.489566 3.778543 11 C 4.300189 3.805413 2.518593 1.499264 2.515901 12 H 3.407660 3.890982 3.419850 2.162665 1.089313 13 H 2.160107 3.409089 3.890912 3.410490 2.157143 14 H 4.823785 4.256437 2.965979 2.165048 3.148425 15 S 4.885753 3.820828 2.676148 3.011641 4.290922 16 O 4.658849 3.768518 3.006271 3.378644 4.356458 17 O 5.053891 4.287335 2.936878 2.465928 3.651131 18 H 4.837144 4.595897 3.435875 2.183096 2.669903 19 H 4.437866 3.226402 2.157147 2.880630 4.197681 6 7 8 9 10 6 C 0.000000 7 H 4.835501 0.000000 8 H 2.159894 4.733788 0.000000 9 H 3.409358 2.420618 2.481879 0.000000 10 C 4.286246 1.103222 4.673057 2.742837 0.000000 11 C 3.799090 3.962298 5.389364 4.679709 2.869597 12 H 2.155938 5.548791 4.305141 4.979120 4.650391 13 H 1.088397 5.904746 2.486565 4.306278 5.374483 14 H 4.379065 4.180706 5.895373 5.058513 3.095686 15 S 5.079787 2.446455 5.817508 4.163807 1.841367 16 O 4.912033 2.952598 5.467661 4.065203 2.653369 17 O 4.800316 3.642351 6.109980 4.957648 2.656324 18 H 4.052637 5.002382 5.904810 5.549667 3.927606 19 H 4.827388 1.767955 5.329010 3.448424 1.104525 11 12 13 14 15 11 C 0.000000 12 H 2.725478 0.000000 13 H 4.671437 2.481315 0.000000 14 H 1.109812 3.319323 5.240596 0.000000 15 S 2.740926 4.913422 6.105175 3.281976 0.000000 16 O 3.495870 5.004731 5.848515 4.318771 1.458031 17 O 1.436699 3.953101 5.734351 2.036318 1.675556 18 H 1.109487 2.438481 4.739884 1.809899 3.516223 19 H 2.943526 4.971723 5.898369 2.755477 2.436208 16 17 18 19 16 O 0.000000 17 O 2.618616 0.000000 18 H 4.047941 2.006413 0.000000 19 H 3.577981 2.849927 4.048787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277991 0.8078068 0.6734391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1505151694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766787173443E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308649 0.000130768 0.000396706 2 6 -0.000217668 0.000063101 0.000164334 3 6 -0.000079814 -0.000141107 -0.000184209 4 6 0.000032420 -0.000162085 -0.000298670 5 6 -0.000070637 -0.000144460 -0.000175092 6 6 -0.000181630 0.000067682 0.000197158 7 1 -0.000008807 -0.000016096 -0.000043689 8 1 -0.000017189 0.000042334 0.000062784 9 1 -0.000022181 0.000014997 0.000024315 10 6 -0.000065062 -0.000262589 -0.000228507 11 6 0.000046185 -0.000058387 -0.000443019 12 1 -0.000000636 -0.000022765 -0.000024995 13 1 -0.000013930 0.000013090 0.000030821 14 1 -0.000037308 -0.000005687 -0.000157136 15 16 0.000345009 -0.000009600 0.000232467 16 8 0.000454062 0.000548159 -0.000223618 17 8 0.000114112 0.000101870 0.000706028 18 1 0.000045507 -0.000111077 -0.000018687 19 1 -0.000013784 -0.000048147 -0.000016989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706028 RMS 0.000200544 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056134418 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08904 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768325 -1.093688 -0.001300 2 6 0 -1.550573 -1.398948 0.609046 3 6 0 -0.528041 -0.439314 0.655121 4 6 0 -0.732569 0.829431 0.076560 5 6 0 -1.958980 1.125981 -0.532740 6 6 0 -2.974952 0.168732 -0.569029 7 1 0 0.910301 -1.813567 1.515360 8 1 0 -3.557925 -1.842973 -0.041206 9 1 0 -1.390658 -2.385677 1.039312 10 6 0 0.798887 -0.749718 1.244941 11 6 0 0.360530 1.855330 0.106535 12 1 0 -2.119424 2.102469 -0.988154 13 1 0 -3.924490 0.401391 -1.047412 14 1 0 0.426272 2.342935 1.101543 15 16 0 2.062525 -0.290305 -0.012231 16 8 0 1.751936 -1.056202 -1.213438 17 8 0 1.674330 1.333308 -0.147904 18 1 0 0.239013 2.633160 -0.675430 19 1 0 0.985114 -0.171951 2.167928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424452 1.403066 0.000000 4 C 2.801561 2.432765 1.409354 0.000000 5 C 2.421652 2.801025 2.430793 1.401168 0.000000 6 C 1.399540 2.423703 2.802791 2.425198 1.396368 7 H 4.043608 2.655036 2.167351 3.428499 4.590036 8 H 1.089261 2.156258 3.411060 3.890790 3.407774 9 H 2.156403 1.088271 2.163340 3.420071 3.889226 10 C 3.794263 2.519092 1.484916 2.490820 3.779449 11 C 4.300938 3.807251 2.521090 1.499411 2.514110 12 H 3.407400 3.890317 3.419579 2.162778 1.089345 13 H 2.160169 3.408894 3.891179 3.410995 2.157116 14 H 4.819968 4.260535 2.975049 2.164301 3.137083 15 S 4.897209 3.830086 2.679290 3.012349 4.295265 16 O 4.680111 3.787544 3.011703 3.375273 4.358459 17 O 5.064483 4.293973 2.938958 2.469300 3.659512 18 H 4.836106 4.594605 3.434943 2.182407 2.668917 19 H 4.432093 3.219526 2.156318 2.885658 4.200706 6 7 8 9 10 6 C 0.000000 7 H 4.834188 0.000000 8 H 2.159956 4.731681 0.000000 9 H 3.409068 2.418335 2.481752 0.000000 10 C 4.286712 1.103320 4.672386 2.740940 0.000000 11 C 3.798215 3.968355 5.390135 4.682186 2.876526 12 H 2.155675 5.548167 4.304940 4.978471 4.651691 13 H 1.088395 5.903308 2.486763 4.306096 5.374963 14 H 4.368786 4.205002 5.890801 5.066052 3.118318 15 S 5.088901 2.445707 5.831044 4.173823 1.840740 16 O 4.925362 2.954368 5.494339 4.088799 2.654404 17 O 4.811383 3.640469 6.121817 4.963314 2.654320 18 H 4.051456 5.002357 5.903791 5.548413 3.930032 19 H 4.825880 1.768147 5.320883 3.437826 1.104717 11 12 13 14 15 11 C 0.000000 12 H 2.722057 0.000000 13 H 4.669789 2.481016 0.000000 14 H 1.110010 3.302307 5.226541 0.000000 15 S 2.741284 4.915943 6.115096 3.294202 0.000000 16 O 3.486453 5.001538 5.862930 4.320955 1.458068 17 O 1.436425 3.961086 5.746684 2.034235 1.674880 18 H 1.109620 2.437551 4.738556 1.810230 3.508800 19 H 2.957924 4.977148 5.896723 2.788213 2.434731 16 17 18 19 16 O 0.000000 17 O 2.617469 0.000000 18 H 4.023652 2.006996 0.000000 19 H 3.578205 2.846736 4.063250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335565 0.8049006 0.6714218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0525159007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767848221718E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255937 0.000113972 0.000335656 2 6 -0.000180864 0.000058554 0.000138527 3 6 -0.000070078 -0.000122608 -0.000154864 4 6 0.000028469 -0.000134484 -0.000249251 5 6 -0.000065557 -0.000123918 -0.000141194 6 6 -0.000149476 0.000062360 0.000170687 7 1 -0.000007492 -0.000011565 -0.000039467 8 1 -0.000011592 0.000038082 0.000052729 9 1 -0.000018086 0.000013790 0.000020229 10 6 -0.000054334 -0.000229890 -0.000198310 11 6 0.000058407 -0.000045887 -0.000396320 12 1 -0.000001301 -0.000019820 -0.000020076 13 1 -0.000010686 0.000011688 0.000026638 14 1 -0.000028962 -0.000014028 -0.000159244 15 16 0.000288081 -0.000011648 0.000194397 16 8 0.000391135 0.000476246 -0.000180166 17 8 0.000053461 0.000096229 0.000620309 18 1 0.000046630 -0.000112979 -0.000003325 19 1 -0.000011817 -0.000044092 -0.000016955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620309 RMS 0.000173038 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069072713 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35478 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776518 -1.090215 0.009194 2 6 0 -1.556498 -1.397837 0.613574 3 6 0 -0.529400 -0.442393 0.650279 4 6 0 -0.731961 0.824967 0.068471 5 6 0 -1.960209 1.123072 -0.536997 6 6 0 -2.980521 0.170293 -0.563735 7 1 0 0.907234 -1.822922 1.502356 8 1 0 -3.569837 -1.835944 -0.022063 9 1 0 -1.398457 -2.383282 1.047503 10 6 0 0.797191 -0.757140 1.238669 11 6 0 0.359495 1.852970 0.093493 12 1 0 -2.118980 2.098127 -0.996126 13 1 0 -3.931523 0.404946 -1.038217 14 1 0 0.411793 2.357108 1.081254 15 16 0 2.066099 -0.290183 -0.009457 16 8 0 1.760970 -1.045536 -1.218771 17 8 0 1.679150 1.333971 -0.133848 18 1 0 0.243867 2.617439 -0.702608 19 1 0 0.981370 -0.185583 2.166149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424913 1.403265 0.000000 4 C 2.802079 2.432664 1.409160 0.000000 5 C 2.421430 2.800318 2.430539 1.401446 0.000000 6 C 1.399551 2.423413 2.803071 2.425758 1.396259 7 H 4.041835 2.653414 2.166982 3.428455 4.589125 8 H 1.089240 2.156271 3.411493 3.891295 3.407614 9 H 2.156191 1.088289 2.163353 3.419880 3.888537 10 C 3.793936 2.518152 1.484962 2.492134 3.780402 11 C 4.301630 3.809102 2.523655 1.499564 2.512229 12 H 3.407132 3.889638 3.419307 2.162897 1.089376 13 H 2.160234 3.408693 3.891458 3.411506 2.157082 14 H 4.816501 4.265268 2.984760 2.163645 3.125376 15 S 4.908293 3.839046 2.682356 3.013100 4.299621 16 O 4.700925 3.806205 3.017105 3.372014 4.360602 17 O 5.074458 4.300097 2.940751 2.472545 3.667689 18 H 4.834882 4.593049 3.433776 2.181688 2.668054 19 H 4.426346 3.212604 2.155514 2.890843 4.203863 6 7 8 9 10 6 C 0.000000 7 H 4.832833 0.000000 8 H 2.160020 4.729502 0.000000 9 H 3.408777 2.416011 2.481620 0.000000 10 C 4.287179 1.103419 4.671637 2.738933 0.000000 11 C 3.797244 3.974556 5.390834 4.684694 2.883692 12 H 2.155403 5.547523 4.304730 4.977811 4.653054 13 H 1.088393 5.901820 2.486961 4.305911 5.375443 14 H 4.358434 4.230301 5.886626 5.074391 3.141950 15 S 5.097807 2.444961 5.844083 4.183465 1.840107 16 O 4.938528 2.955965 5.520359 4.111879 2.655382 17 O 4.821980 3.638543 6.132921 4.968423 2.652244 18 H 4.050245 5.001873 5.902550 5.546831 3.932240 19 H 4.824469 1.768332 5.312763 3.427073 1.104907 11 12 13 14 15 11 C 0.000000 12 H 2.718494 0.000000 13 H 4.668016 2.480715 0.000000 14 H 1.110208 3.284416 5.212244 0.000000 15 S 2.741569 4.918580 6.124787 3.306740 0.000000 16 O 3.476709 4.998620 5.877157 4.323007 1.458116 17 O 1.436153 3.969036 5.758526 2.032112 1.674240 18 H 1.109757 2.436982 4.737260 1.810563 3.500751 19 H 2.972933 4.982719 5.895185 2.822533 2.433278 16 17 18 19 16 O 0.000000 17 O 2.616449 0.000000 18 H 3.998177 2.007690 0.000000 19 H 3.578405 2.843577 4.078065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392560 0.8020990 0.6694585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9581505242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768760532915E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208888 0.000097286 0.000280638 2 6 -0.000147518 0.000053166 0.000113959 3 6 -0.000060405 -0.000105520 -0.000129351 4 6 0.000025703 -0.000108456 -0.000206188 5 6 -0.000060364 -0.000105163 -0.000110955 6 6 -0.000121636 0.000057179 0.000147517 7 1 -0.000006297 -0.000007364 -0.000035219 8 1 -0.000006961 0.000033704 0.000043712 9 1 -0.000014384 0.000012384 0.000016423 10 6 -0.000044854 -0.000198623 -0.000169753 11 6 0.000071172 -0.000033431 -0.000353779 12 1 -0.000001864 -0.000016967 -0.000015726 13 1 -0.000007842 0.000010373 0.000023113 14 1 -0.000020950 -0.000023386 -0.000163467 15 16 0.000237498 -0.000014289 0.000161247 16 8 0.000330086 0.000412065 -0.000141887 17 8 -0.000000565 0.000093577 0.000543455 18 1 0.000048211 -0.000116563 0.000013141 19 1 -0.000010141 -0.000039970 -0.000016880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543455 RMS 0.000148798 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086645169 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62052 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784364 -1.086782 0.019392 2 6 0 -1.562172 -1.396721 0.617929 3 6 0 -0.530692 -0.445395 0.645541 4 6 0 -0.731380 0.820597 0.060602 5 6 0 -1.961526 1.120310 -0.540873 6 6 0 -2.985958 0.171920 -0.558376 7 1 0 0.904197 -1.832323 1.489205 8 1 0 -3.581168 -1.829055 -0.003585 9 1 0 -1.405879 -2.380925 1.055341 10 6 0 0.795559 -0.764611 1.232417 11 6 0 0.358588 1.850539 0.079822 12 1 0 -2.118772 2.094014 -1.003453 13 1 0 -3.938400 0.408565 -1.028961 14 1 0 0.397427 2.372154 1.059317 15 16 0 2.069571 -0.290095 -0.006677 16 8 0 1.769778 -1.034845 -1.223948 17 8 0 1.683637 1.334534 -0.119524 18 1 0 0.249260 2.600531 -0.731004 19 1 0 0.977759 -0.199443 2.164415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425382 1.403472 0.000000 4 C 2.802594 2.432555 1.408959 0.000000 5 C 2.421200 2.799598 2.430288 1.401735 0.000000 6 C 1.399567 2.423117 2.803360 2.426321 1.396140 7 H 4.040008 2.651763 2.166620 3.428411 4.588205 8 H 1.089217 2.156279 3.411933 3.891794 3.407443 9 H 2.155973 1.088308 2.163369 3.419677 3.887838 10 C 3.793557 2.517152 1.485013 2.493507 3.781402 11 C 4.302285 3.810981 2.526296 1.499727 2.510265 12 H 3.406859 3.888948 3.419032 2.163022 1.089407 13 H 2.160302 3.408484 3.891745 3.412021 2.157044 14 H 4.813469 4.270746 2.995196 2.163093 3.113260 15 S 4.918951 3.847637 2.685307 3.013883 4.303993 16 O 4.721102 3.824311 3.022351 3.368758 4.362788 17 O 5.083808 4.305678 2.942231 2.475659 3.675683 18 H 4.833451 4.591179 3.432327 2.180931 2.667355 19 H 4.420641 3.205674 2.154738 2.896147 4.207105 6 7 8 9 10 6 C 0.000000 7 H 4.831447 0.000000 8 H 2.160086 4.727254 0.000000 9 H 3.408482 2.413639 2.481485 0.000000 10 C 4.287645 1.103517 4.670811 2.736814 0.000000 11 C 3.796188 3.980895 5.391479 4.687245 2.891095 12 H 2.155121 5.546874 4.304510 4.977141 4.654480 13 H 1.088392 5.900295 2.487158 4.305721 5.375922 14 H 4.348017 4.256671 5.882953 5.083669 3.166666 15 S 5.106486 2.444223 5.856557 4.192637 1.839464 16 O 4.951394 2.957431 5.545510 4.134233 2.656287 17 O 4.832119 3.636553 6.143282 4.972931 2.650064 18 H 4.049023 5.000846 5.901064 5.544855 3.934164 19 H 4.823128 1.768507 5.304685 3.416232 1.105094 11 12 13 14 15 11 C 0.000000 12 H 2.714789 0.000000 13 H 4.666132 2.480410 0.000000 14 H 1.110406 3.265523 5.197690 0.000000 15 S 2.741762 4.921357 6.134240 3.319635 0.000000 16 O 3.466514 4.995919 5.891074 4.324846 1.458176 17 O 1.435882 3.976991 5.769904 2.029941 1.673648 18 H 1.109900 2.436876 4.736031 1.810900 3.491976 19 H 2.988533 4.988371 5.893721 2.858521 2.431854 16 17 18 19 16 O 0.000000 17 O 2.615555 0.000000 18 H 3.971263 2.008505 0.000000 19 H 3.578575 2.840374 4.093167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448956 0.7994192 0.6675605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8684679380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769540747418E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168046 0.000081510 0.000232394 2 6 -0.000118434 0.000047458 0.000091881 3 6 -0.000051158 -0.000090065 -0.000107356 4 6 0.000024052 -0.000084271 -0.000169275 5 6 -0.000054781 -0.000088446 -0.000084966 6 6 -0.000097840 0.000052165 0.000127084 7 1 -0.000005218 -0.000003649 -0.000031132 8 1 -0.000003336 0.000029367 0.000035846 9 1 -0.000011189 0.000010887 0.000013071 10 6 -0.000036660 -0.000169790 -0.000143579 11 6 0.000084224 -0.000021227 -0.000315019 12 1 -0.000002258 -0.000014296 -0.000012022 13 1 -0.000005383 0.000009150 0.000020103 14 1 -0.000013187 -0.000034008 -0.000169749 15 16 0.000193595 -0.000016875 0.000132686 16 8 0.000273358 0.000355938 -0.000109286 17 8 -0.000049201 0.000093867 0.000475068 18 1 0.000050180 -0.000121771 0.000030980 19 1 -0.000008719 -0.000035944 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475068 RMS 0.000128176 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110182251 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88625 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791823 -1.083427 0.029244 2 6 0 -1.567553 -1.395621 0.622073 3 6 0 -0.531899 -0.448308 0.640915 4 6 0 -0.730816 0.816336 0.052966 5 6 0 -1.962928 1.117712 -0.544335 6 6 0 -2.991245 0.173605 -0.552946 7 1 0 0.901199 -1.841707 1.476015 8 1 0 -3.591864 -1.822377 0.014132 9 1 0 -1.412863 -2.378642 1.062753 10 6 0 0.793999 -0.772090 1.226231 11 6 0 0.357845 1.848019 0.065469 12 1 0 -2.118814 2.090164 -1.010070 13 1 0 -3.945113 0.412239 -1.019617 14 1 0 0.383219 2.388121 1.035561 15 16 0 2.072927 -0.290052 -0.003888 16 8 0 1.778237 -1.024109 -1.228964 17 8 0 1.687794 1.334999 -0.104903 18 1 0 0.255272 2.582286 -0.760690 19 1 0 0.974281 -0.213433 2.162737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425855 1.403687 0.000000 4 C 2.803107 2.432440 1.408750 0.000000 5 C 2.420966 2.798870 2.430037 1.402033 0.000000 6 C 1.399587 2.422816 2.803652 2.426886 1.396012 7 H 4.038136 2.650085 2.166269 3.428372 4.587287 8 H 1.089193 2.156281 3.412376 3.892289 3.407264 9 H 2.155748 1.088328 2.163385 3.419465 3.887132 10 C 3.793128 2.516094 1.485071 2.494937 3.782447 11 C 4.302917 3.812895 2.529011 1.499903 2.508225 12 H 3.406582 3.888249 3.418756 2.163151 1.089437 13 H 2.160372 3.408268 3.892036 3.412541 2.156999 14 H 4.810947 4.277054 3.006412 2.162655 3.100712 15 S 4.929131 3.855802 2.688110 3.014681 4.308365 16 O 4.740470 3.841702 3.027329 3.365402 4.364909 17 O 5.092519 4.310692 2.943377 2.478630 3.683488 18 H 4.831794 4.588951 3.430544 2.180134 2.666870 19 H 4.414999 3.198772 2.153993 2.901537 4.210390 6 7 8 9 10 6 C 0.000000 7 H 4.830040 0.000000 8 H 2.160154 4.724944 0.000000 9 H 3.408186 2.411218 2.481347 0.000000 10 C 4.288110 1.103614 4.669913 2.734588 0.000000 11 C 3.795063 3.987348 5.392091 4.689845 2.898718 12 H 2.154832 5.546234 4.304283 4.976464 4.655966 13 H 1.088390 5.898746 2.487354 4.305528 5.376398 14 H 4.337562 4.284127 5.879872 5.093985 3.192496 15 S 5.114908 2.443500 5.868408 4.201270 1.838806 16 O 4.963817 2.958813 5.569606 4.155701 2.657107 17 O 4.841796 3.634487 6.152885 4.976809 2.647756 18 H 4.047812 4.999178 5.899310 5.542420 3.935723 19 H 4.821839 1.768673 5.296687 3.405371 1.105280 11 12 13 14 15 11 C 0.000000 12 H 2.710951 0.000000 13 H 4.664154 2.480100 0.000000 14 H 1.110601 3.245543 5.182888 0.000000 15 S 2.741835 4.924279 6.143430 3.332893 0.000000 16 O 3.455747 4.993357 5.904546 4.326368 1.458251 17 O 1.435611 3.984955 5.780817 2.027718 1.673117 18 H 1.110049 2.437346 4.734912 1.811240 3.482376 19 H 3.004682 4.994047 5.892308 2.896199 2.430464 16 17 18 19 16 O 0.000000 17 O 2.614782 0.000000 18 H 3.942687 2.009453 0.000000 19 H 3.578712 2.837065 4.108460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504694 0.7968772 0.6657403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7845036418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770206489753E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133779 0.000067360 0.000191468 2 6 -0.000094143 0.000041890 0.000073172 3 6 -0.000042660 -0.000076432 -0.000088695 4 6 0.000023434 -0.000062242 -0.000138371 5 6 -0.000048818 -0.000073979 -0.000063572 6 6 -0.000077921 0.000047415 0.000109123 7 1 -0.000004270 -0.000000527 -0.000027404 8 1 -0.000000700 0.000025255 0.000029210 9 1 -0.000008569 0.000009419 0.000010280 10 6 -0.000029763 -0.000144251 -0.000120515 11 6 0.000097099 -0.000009541 -0.000279944 12 1 -0.000002451 -0.000011893 -0.000009003 13 1 -0.000003315 0.000008024 0.000017515 14 1 -0.000005633 -0.000045967 -0.000177761 15 16 0.000156497 -0.000019021 0.000108302 16 8 0.000223190 0.000308266 -0.000082281 17 8 -0.000093069 0.000096714 0.000414790 18 1 0.000052386 -0.000128314 0.000050177 19 1 -0.000007514 -0.000032176 -0.000016489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414790 RMS 0.000111499 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140624079 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15198 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798870 -1.080176 0.038718 2 6 0 -1.572621 -1.394550 0.625990 3 6 0 -0.533010 -0.451123 0.636416 4 6 0 -0.730257 0.812196 0.045576 5 6 0 -1.964396 1.115292 -0.547371 6 6 0 -2.996362 0.175336 -0.547456 7 1 0 0.898253 -1.851025 1.462873 8 1 0 -3.601899 -1.815958 0.031025 9 1 0 -1.419388 -2.376454 1.069714 10 6 0 0.792519 -0.779542 1.220147 11 6 0 0.357304 1.845379 0.050422 12 1 0 -2.119087 2.086598 -1.015953 13 1 0 -3.951640 0.415951 -1.010205 14 1 0 0.369236 2.404975 1.009883 15 16 0 2.076157 -0.290060 -0.001088 16 8 0 1.786252 -1.013304 -1.233823 17 8 0 1.691611 1.335374 -0.089984 18 1 0 0.261967 2.562592 -0.791637 19 1 0 0.970940 -0.227475 2.161125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426329 1.403907 0.000000 4 C 2.803619 2.432322 1.408536 0.000000 5 C 2.420728 2.798137 2.429788 1.402338 0.000000 6 C 1.399611 2.422510 2.803944 2.427450 1.395877 7 H 4.036230 2.648389 2.165935 3.428341 4.586379 8 H 1.089169 2.156278 3.412821 3.892780 3.407078 9 H 2.155519 1.088350 2.163403 3.419247 3.886423 10 C 3.792655 2.514985 1.485136 2.496416 3.783529 11 C 4.303539 3.814844 2.531792 1.500093 2.506127 12 H 3.406302 3.887544 3.418478 2.163283 1.089466 13 H 2.160443 3.408046 3.892327 3.413062 2.156950 14 H 4.808985 4.284225 3.018414 2.162341 3.087744 15 S 4.938802 3.863510 2.690745 3.015478 4.312714 16 O 4.758905 3.858275 3.031967 3.361864 4.366863 17 O 5.100575 4.315127 2.944175 2.481438 3.691073 18 H 4.829904 4.586323 3.428382 2.179293 2.666653 19 H 4.409442 3.191929 2.153282 2.906980 4.213688 6 7 8 9 10 6 C 0.000000 7 H 4.828621 0.000000 8 H 2.160223 4.722583 0.000000 9 H 3.407890 2.408757 2.481206 0.000000 10 C 4.288569 1.103708 4.668948 2.732268 0.000000 11 C 3.793887 3.993876 5.392685 4.692490 2.906524 12 H 2.154536 5.545611 4.304049 4.975784 4.657505 13 H 1.088388 5.897182 2.487548 4.305332 5.376869 14 H 4.327106 4.312609 5.877445 5.105372 3.219399 15 S 5.123042 2.442796 5.879602 4.209334 1.838134 16 O 4.975677 2.960150 5.592518 4.176193 2.657841 17 O 4.850985 3.632343 6.161719 4.980048 2.645313 18 H 4.046644 4.996768 5.897281 5.539472 3.936828 19 H 4.820596 1.768828 5.288805 3.394548 1.105464 11 12 13 14 15 11 C 0.000000 12 H 2.707001 0.000000 13 H 4.662102 2.479788 0.000000 14 H 1.110791 3.224458 5.167876 0.000000 15 S 2.741753 4.927325 6.152326 3.346469 0.000000 16 O 3.444306 4.990845 5.917447 4.327445 1.458342 17 O 1.435338 3.992891 5.791237 2.025446 1.672666 18 H 1.110201 2.438505 4.733955 1.811580 3.471869 19 H 3.021315 4.999703 5.890936 2.935507 2.429113 16 17 18 19 16 O 0.000000 17 O 2.614117 0.000000 18 H 3.912289 2.010538 0.000000 19 H 3.578817 2.833612 4.123824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559705 0.7944840 0.6640097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7071378493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770776023672E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106250 0.000055476 0.000158026 2 6 -0.000074715 0.000036858 0.000058277 3 6 -0.000035244 -0.000064932 -0.000073290 4 6 0.000023642 -0.000042589 -0.000113390 5 6 -0.000042659 -0.000061837 -0.000046745 6 6 -0.000061825 0.000043003 0.000093683 7 1 -0.000003466 0.000001968 -0.000024133 8 1 0.000001039 0.000021546 0.000023822 9 1 -0.000006532 0.000008086 0.000008078 10 6 -0.000024168 -0.000122701 -0.000101068 11 6 0.000109141 0.000001242 -0.000248781 12 1 -0.000002452 -0.000009830 -0.000006659 13 1 -0.000001649 0.000007015 0.000015305 14 1 0.000001681 -0.000059047 -0.000186864 15 16 0.000126371 -0.000020323 0.000088108 16 8 0.000181208 0.000269022 -0.000060819 17 8 -0.000132169 0.000101477 0.000362328 18 1 0.000054584 -0.000135608 0.000070330 19 1 -0.000006538 -0.000028826 -0.000016209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362328 RMS 0.000098930 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177749856 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41771 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805507 -1.077037 0.047803 2 6 0 -1.577379 -1.393515 0.629692 3 6 0 -0.534026 -0.453840 0.632059 4 6 0 -0.729696 0.808181 0.038445 5 6 0 -1.965905 1.113050 -0.549993 6 6 0 -3.001289 0.177105 -0.541929 7 1 0 0.895370 -1.860246 1.449832 8 1 0 -3.611283 -1.809813 0.047081 9 1 0 -1.425468 -2.374368 1.076241 10 6 0 0.791122 -0.786944 1.214190 11 6 0 0.356994 1.842584 0.034720 12 1 0 -2.119555 2.083321 -1.021125 13 1 0 -3.957954 0.419690 -1.000764 14 1 0 0.355566 2.422591 0.982270 15 16 0 2.079257 -0.290118 0.001719 16 8 0 1.793782 -1.002411 -1.238532 17 8 0 1.695063 1.335666 -0.074802 18 1 0 0.269383 2.541394 -0.823694 19 1 0 0.967736 -0.241518 2.159585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426800 1.404130 0.000000 4 C 2.804127 2.432202 1.408320 0.000000 5 C 2.420490 2.797406 2.429542 1.402646 0.000000 6 C 1.399638 2.422202 2.804234 2.428008 1.395736 7 H 4.034303 2.646688 2.165618 3.428318 4.585487 8 H 1.089144 2.156270 3.413264 3.893265 3.406889 9 H 2.155287 1.088372 2.163421 3.419026 3.885716 10 C 3.792144 2.513834 1.485210 2.497937 3.784642 11 C 4.304158 3.816822 2.534619 1.500299 2.503991 12 H 3.406024 3.886842 3.418202 2.163417 1.089494 13 H 2.160513 3.407820 3.892615 3.413580 2.156896 14 H 4.807599 4.292232 3.031151 2.162156 3.074403 15 S 4.947959 3.870766 2.693210 3.016261 4.317014 16 O 4.776368 3.874010 3.036236 3.358103 4.368582 17 O 5.107965 4.318984 2.944626 2.484054 3.698385 18 H 4.827785 4.583271 3.425801 2.178410 2.666757 19 H 4.403985 3.185166 2.152604 2.912453 4.216980 6 7 8 9 10 6 C 0.000000 7 H 4.827200 0.000000 8 H 2.160294 4.720188 0.000000 9 H 3.407594 2.406280 2.481064 0.000000 10 C 4.289023 1.103799 4.667930 2.729874 0.000000 11 C 3.792678 4.000417 5.393271 4.695169 2.914452 12 H 2.154238 5.545008 4.303813 4.975106 4.659086 13 H 1.088387 5.895616 2.487739 4.305136 5.377332 14 H 4.316696 4.341969 5.875688 5.117785 3.247247 15 S 5.130867 2.442114 5.890142 4.216846 1.837448 16 O 4.986905 2.961474 5.614216 4.195714 2.658495 17 O 4.859649 3.630134 6.169781 4.982666 2.642742 18 H 4.045560 4.993517 5.894983 5.535972 3.937387 19 H 4.819396 1.768973 5.281064 3.383800 1.105646 11 12 13 14 15 11 C 0.000000 12 H 2.702971 0.000000 13 H 4.660003 2.479475 0.000000 14 H 1.110973 3.202330 5.152717 0.000000 15 S 2.741477 4.930461 6.160903 3.360265 0.000000 16 O 3.432131 4.988307 5.929703 4.327940 1.458451 17 O 1.435057 4.000727 5.801122 2.023131 1.672314 18 H 1.110354 2.440458 4.733219 1.811918 3.460406 19 H 3.038345 5.005312 5.889603 2.976290 2.427803 16 17 18 19 16 O 0.000000 17 O 2.613545 0.000000 18 H 3.880005 2.011761 0.000000 19 H 3.578898 2.830018 4.139112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613961 0.7922429 0.6623761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6368883516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771267682579E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085078 0.000046031 0.000131976 2 6 -0.000060086 0.000032548 0.000047029 3 6 -0.000029031 -0.000055500 -0.000061103 4 6 0.000024524 -0.000025734 -0.000094008 5 6 -0.000036905 -0.000052018 -0.000034097 6 6 -0.000049350 0.000039290 0.000080909 7 1 -0.000002820 0.000003869 -0.000021454 8 1 0.000002039 0.000018385 0.000019634 9 1 -0.000005037 0.000006959 0.000006433 10 6 -0.000019819 -0.000105484 -0.000085557 11 6 0.000119682 0.000010755 -0.000222117 12 1 -0.000002312 -0.000008139 -0.000004910 13 1 -0.000000399 0.000006155 0.000013475 14 1 0.000008659 -0.000072739 -0.000196099 15 16 0.000103011 -0.000020813 0.000072064 16 8 0.000148323 0.000238028 -0.000044262 17 8 -0.000166121 0.000107253 0.000317440 18 1 0.000056494 -0.000142831 0.000090590 19 1 -0.000005774 -0.000026015 -0.000015943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317440 RMS 0.000090295 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219520985 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.68343 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811762 -1.074002 0.056517 2 6 0 -1.581855 -1.392514 0.633203 3 6 0 -0.534954 -0.456469 0.627848 4 6 0 -0.729135 0.804286 0.031574 5 6 0 -1.967434 1.110985 -0.552232 6 6 0 -3.006022 0.178912 -0.536388 7 1 0 0.892558 -1.869363 1.436893 8 1 0 -3.620068 -1.803925 0.062342 9 1 0 -1.431153 -2.372378 1.082381 10 6 0 0.789805 -0.794292 1.208356 11 6 0 0.356933 1.839588 0.018441 12 1 0 -2.120170 2.080325 -1.025635 13 1 0 -3.964042 0.423453 -0.991337 14 1 0 0.342300 2.440761 0.952796 15 16 0 2.082236 -0.290214 0.004535 16 8 0 1.800859 -0.991421 -1.243097 17 8 0 1.698116 1.335887 -0.059430 18 1 0 0.277526 2.518700 -0.856615 19 1 0 0.964662 -0.255550 2.158112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.427266 1.404354 0.000000 4 C 2.804625 2.432081 1.408103 0.000000 5 C 2.420255 2.796683 2.429301 1.402954 0.000000 6 C 1.399667 2.421895 2.804520 2.428556 1.395591 7 H 4.032372 2.645000 2.165321 3.428296 4.584610 8 H 1.089119 2.156259 3.413703 3.893740 3.406700 9 H 2.155054 1.088396 2.163441 3.418804 3.885019 10 C 3.791603 2.512656 1.485294 2.499489 3.785778 11 C 4.304775 3.818811 2.537463 1.500522 2.501842 12 H 3.405750 3.886147 3.417929 2.163549 1.089522 13 H 2.160583 3.407591 3.892900 3.414089 2.156839 14 H 4.806764 4.300989 3.044521 2.162099 3.060766 15 S 4.956636 3.877609 2.695523 3.017030 4.321248 16 O 4.792921 3.888975 3.040170 3.354135 4.370062 17 O 5.114685 4.322282 2.944740 2.486449 3.705360 18 H 4.825455 4.579787 3.422775 2.177489 2.667237 19 H 4.398629 3.178488 2.151958 2.917938 4.220257 6 7 8 9 10 6 C 0.000000 7 H 4.825784 0.000000 8 H 2.160365 4.717782 0.000000 9 H 3.407301 2.403817 2.480920 0.000000 10 C 4.289470 1.103887 4.666871 2.727431 0.000000 11 C 3.791457 4.006897 5.393854 4.697859 2.922431 12 H 2.153942 5.544422 4.303578 4.974438 4.660696 13 H 1.088385 5.894054 2.487925 4.304939 5.377788 14 H 4.306378 4.371991 5.874575 5.131105 3.275842 15 S 5.138389 2.441454 5.900080 4.223868 1.836752 16 O 4.997521 2.962793 5.634784 4.214356 2.659082 17 O 4.867750 3.627883 6.177081 4.984705 2.640070 18 H 4.044606 4.989343 5.892436 5.531901 3.937315 19 H 4.818238 1.769110 5.273468 3.373142 1.105828 11 12 13 14 15 11 C 0.000000 12 H 2.698905 0.000000 13 H 4.657888 2.479166 0.000000 14 H 1.111145 3.179287 5.137487 0.000000 15 S 2.740971 4.933652 6.169162 3.374137 0.000000 16 O 3.419212 4.985717 5.941324 4.327726 1.458578 17 O 1.434765 4.008372 5.810423 2.020788 1.672078 18 H 1.110505 2.443294 4.732769 1.812247 3.447979 19 H 3.055672 5.010863 5.888310 3.018313 2.426535 16 17 18 19 16 O 0.000000 17 O 2.613042 0.000000 18 H 3.845889 2.013114 0.000000 19 H 3.578961 2.826326 4.154178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667515 0.7901461 0.6608387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5737438988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771699188717E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069731 0.000039128 0.000112618 2 6 -0.000049539 0.000029120 0.000038977 3 6 -0.000024130 -0.000048310 -0.000051938 4 6 0.000025639 -0.000011749 -0.000079935 5 6 -0.000031823 -0.000044262 -0.000024829 6 6 -0.000040324 0.000036313 0.000071067 7 1 -0.000002337 0.000005283 -0.000019425 8 1 0.000002495 0.000015846 0.000016536 9 1 -0.000004003 0.000006058 0.000005257 10 6 -0.000016594 -0.000092606 -0.000073965 11 6 0.000128162 0.000018610 -0.000200670 12 1 -0.000002102 -0.000006809 -0.000003644 13 1 0.000000459 0.000005476 0.000012043 14 1 0.000015160 -0.000086333 -0.000204454 15 16 0.000085887 -0.000020616 0.000060171 16 8 0.000124544 0.000214769 -0.000031847 17 8 -0.000194395 0.000113036 0.000279924 18 1 0.000057852 -0.000149124 0.000109896 19 1 -0.000005220 -0.000023831 -0.000015781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279924 RMS 0.000085007 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262018626 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94916 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817686 -1.071044 0.064902 2 6 0 -1.586094 -1.391541 0.636550 3 6 0 -0.535813 -0.459027 0.623771 4 6 0 -0.728580 0.800500 0.024955 5 6 0 -1.968971 1.109095 -0.554120 6 6 0 -3.010575 0.180770 -0.530840 7 1 0 0.889817 -1.878390 1.424012 8 1 0 -3.628341 -1.798246 0.076895 9 1 0 -1.436515 -2.370475 1.088180 10 6 0 0.788558 -0.801594 1.202622 11 6 0 0.357126 1.836350 0.001684 12 1 0 -2.120892 2.077602 -1.029547 13 1 0 -3.969913 0.427258 -0.981940 14 1 0 0.329526 2.459232 0.921602 15 16 0 2.085114 -0.290331 0.007365 16 8 0 1.807585 -0.980341 -1.247518 17 8 0 1.700732 1.336047 -0.043968 18 1 0 0.286366 2.494570 -0.890102 19 1 0 0.961695 -0.269595 2.156694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427724 1.404576 0.000000 4 C 2.805109 2.431958 1.407888 0.000000 5 C 2.420023 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804802 2.429089 1.395446 7 H 4.030455 2.643341 2.165039 3.428268 4.583747 8 H 1.089095 2.156246 3.414134 3.894200 3.406512 9 H 2.154821 1.088419 2.163463 3.418582 3.884336 10 C 3.791044 2.511463 1.485389 2.501063 3.786931 11 C 4.305387 3.820789 2.540292 1.500760 2.499708 12 H 3.405482 3.885465 3.417664 2.163677 1.089548 13 H 2.160651 3.407365 3.893181 3.414585 2.156781 14 H 4.806425 4.310371 3.058390 2.162165 3.046919 15 S 4.964904 3.884109 2.697717 3.017797 4.325421 16 O 4.808722 3.903313 3.043847 3.350032 4.371375 17 O 5.120746 4.325051 2.944537 2.488598 3.711938 18 H 4.822942 4.575875 3.419288 2.176538 2.668139 19 H 4.393363 3.171881 2.151341 2.923431 4.223518 6 7 8 9 10 6 C 0.000000 7 H 4.824380 0.000000 8 H 2.160435 4.715389 0.000000 9 H 3.407014 2.401406 2.480775 0.000000 10 C 4.289912 1.103973 4.665788 2.724965 0.000000 11 C 3.790242 4.013236 5.394430 4.700531 2.930381 12 H 2.153651 5.543843 4.303349 4.973784 4.662323 13 H 1.088383 5.892503 2.488105 4.304743 5.378238 14 H 4.296190 4.402420 5.874041 5.145164 3.304946 15 S 5.145644 2.440811 5.909502 4.230489 1.836052 16 O 5.007642 2.964096 5.654408 4.232274 2.659615 17 O 4.875257 3.625624 6.183641 4.986219 2.637339 18 H 4.043830 4.984181 5.889676 5.527258 3.936546 19 H 4.817115 1.769240 5.266001 3.362563 1.106008 11 12 13 14 15 11 C 0.000000 12 H 2.694850 0.000000 13 H 4.655784 2.478867 0.000000 14 H 1.111302 3.155500 5.122263 0.000000 15 S 2.740210 4.936880 6.177137 3.387922 0.000000 16 O 3.405596 4.983118 5.952424 4.326708 1.458721 17 O 1.434457 4.015730 5.819099 2.018434 1.671972 18 H 1.110651 2.447080 4.732666 1.812563 3.434621 19 H 3.073203 5.016355 5.887053 3.061305 2.425308 16 17 18 19 16 O 0.000000 17 O 2.612585 0.000000 18 H 3.810100 2.014585 0.000000 19 H 3.579015 2.822619 4.168891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720527 0.7881758 0.6593879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5171397246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087000341E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059227 0.000034445 0.000099135 2 6 -0.000042488 0.000026516 0.000033414 3 6 -0.000020440 -0.000043123 -0.000045556 4 6 0.000026746 -0.000000704 -0.000070545 5 6 -0.000027803 -0.000038300 -0.000018100 6 6 -0.000034328 0.000034344 0.000064189 7 1 -0.000002007 0.000006344 -0.000018039 8 1 0.000002590 0.000013919 0.000014369 9 1 -0.000003338 0.000005364 0.000004447 10 6 -0.000014321 -0.000083791 -0.000065995 11 6 0.000134305 0.000024494 -0.000184964 12 1 -0.000001883 -0.000005788 -0.000002740 13 1 0.000000991 0.000004992 0.000011027 14 1 0.000021042 -0.000099128 -0.000211155 15 16 0.000074205 -0.000019886 0.000052337 16 8 0.000109074 0.000198464 -0.000022792 17 8 -0.000216753 0.000118001 0.000249499 18 1 0.000058500 -0.000153856 0.000127272 19 1 -0.000004866 -0.000022307 -0.000015804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249499 RMS 0.000082208 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300598517 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21489 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556627 -1.162907 -0.211470 2 6 0 -1.470080 -1.393635 0.560537 3 6 0 -0.531268 -0.326025 0.904066 4 6 0 -0.805919 1.011840 0.374717 5 6 0 -1.979975 1.183233 -0.479199 6 6 0 -2.820248 0.158525 -0.748055 7 1 0 0.860304 -1.616557 1.904229 8 1 0 -3.260950 -1.957549 -0.457865 9 1 0 -1.256498 -2.385506 0.958000 10 6 0 0.625296 -0.610852 1.580037 11 6 0 0.070865 2.040142 0.556400 12 1 0 -2.153981 2.181309 -0.882451 13 1 0 -3.702934 0.286557 -1.370935 14 1 0 0.847671 2.051241 1.313120 15 16 0 2.028569 -0.271052 -0.276255 16 8 0 1.777248 -1.375437 -1.139818 17 8 0 1.741638 1.136368 -0.436770 18 1 0 -0.006689 2.972526 0.010914 19 1 0 1.205164 0.140998 2.102429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352706 0.000000 3 C 2.459038 1.462591 0.000000 4 C 2.852739 2.502389 1.464761 0.000000 5 C 2.430757 2.825118 2.507993 1.461833 0.000000 6 C 1.450380 2.438148 2.864214 2.458920 1.352172 7 H 4.044428 2.699240 2.145291 3.467590 4.646153 8 H 1.090063 2.135967 3.459464 3.941782 3.392030 9 H 2.133716 1.089680 2.184108 3.476377 3.914697 10 C 3.693088 2.458197 1.369564 2.476752 3.774471 11 C 4.213414 3.763689 2.466208 1.363512 2.452081 12 H 3.434548 3.915375 3.480167 2.182980 1.090434 13 H 2.181588 3.396950 3.950994 3.459196 2.137244 14 H 4.923857 4.219659 2.778523 2.166867 3.458530 15 S 4.671575 3.768416 2.819387 3.178663 4.269022 16 O 4.437281 3.665607 3.256988 3.829577 4.593466 17 O 4.879806 4.208405 3.017042 2.676578 3.722150 18 H 4.863480 4.637560 3.457360 2.148351 2.708438 19 H 4.604928 3.448110 2.160875 2.790664 4.230386 6 7 8 9 10 6 C 0.000000 7 H 4.871550 0.000000 8 H 2.180871 4.762405 0.000000 9 H 3.439191 2.442843 2.491114 0.000000 10 C 4.228916 1.082485 4.590157 2.660353 0.000000 11 C 3.687902 3.976343 5.302005 4.637837 2.895340 12 H 2.133923 5.592431 4.305322 5.004851 4.645900 13 H 1.087891 5.930572 2.462734 4.306844 5.314805 14 H 4.613507 3.715147 6.007292 4.923247 2.684666 15 S 4.890619 2.815979 5.554841 4.097068 2.351692 16 O 4.862457 3.188282 5.117357 3.824224 3.051097 17 O 4.675883 3.719627 5.882062 4.830922 2.892492 18 H 4.051018 5.039445 5.925842 5.582786 3.962594 19 H 4.932495 1.802002 5.559242 3.708466 1.083706 11 12 13 14 15 11 C 0.000000 12 H 2.653330 0.000000 13 H 4.585983 2.495588 0.000000 14 H 1.084517 3.721205 5.570123 0.000000 15 S 3.141263 4.886232 5.861687 3.051832 0.000000 16 O 4.177927 5.307658 5.731320 4.315454 1.424279 17 O 2.143520 4.057879 5.589116 2.167553 1.445312 18 H 1.083010 2.456621 4.773485 1.809541 3.839992 19 H 2.698812 4.935203 6.014555 2.097579 2.550670 16 17 18 19 16 O 0.000000 17 O 2.608584 0.000000 18 H 4.838533 2.574596 0.000000 19 H 3.624778 2.779586 3.722979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486800 0.8073918 0.6867753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6971225979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= 0.012933 0.005897 0.008279 Rot= 0.999984 -0.005551 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553564772366E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049469 -0.000013775 -0.000110985 2 6 0.000061896 -0.000032882 0.000015048 3 6 -0.000355710 0.000119091 0.000080426 4 6 -0.000467539 -0.000014819 0.000172274 5 6 -0.000113843 0.000091644 0.000048089 6 6 -0.000067012 -0.000146267 -0.000079586 7 1 -0.000089204 0.000012584 0.000135387 8 1 0.000004558 -0.000005012 -0.000012786 9 1 0.000002009 -0.000007737 -0.000010427 10 6 -0.000618226 0.000091940 0.001215368 11 6 -0.000868809 0.000842404 0.000969687 12 1 -0.000019924 -0.000000860 -0.000010371 13 1 0.000004746 -0.000016352 -0.000018237 14 1 -0.000147784 0.000058842 -0.000108863 15 16 0.001142699 -0.000572209 -0.001536196 16 8 0.000206030 -0.000366588 -0.000121377 17 8 0.001660996 -0.000081147 -0.000838006 18 1 -0.000212998 0.000095192 0.000214419 19 1 -0.000072416 -0.000054050 -0.000003863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660996 RMS 0.000469608 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 = 0.000002739 at pt 18 Maximum DWI gradient std dev = 0.075818902 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556284 -1.164148 -0.212140 2 6 0 -1.470740 -1.394407 0.559807 3 6 0 -0.532293 -0.325717 0.907240 4 6 0 -0.808542 1.015347 0.377325 5 6 0 -1.983021 1.183577 -0.479338 6 6 0 -2.820685 0.158268 -0.749212 7 1 0 0.850401 -1.614321 1.919558 8 1 0 -3.260284 -1.958615 -0.459812 9 1 0 -1.256242 -2.386334 0.956800 10 6 0 0.613975 -0.609630 1.593968 11 6 0 0.055067 2.048584 0.567989 12 1 0 -2.157259 2.181454 -0.883101 13 1 0 -3.702660 0.284353 -1.373608 14 1 0 0.847755 2.052743 1.307464 15 16 0 2.033701 -0.272283 -0.283519 16 8 0 1.779192 -1.378820 -1.141016 17 8 0 1.757726 1.132521 -0.444114 18 1 0 -0.031634 2.986517 0.033895 19 1 0 1.204587 0.143488 2.101616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351787 0.000000 3 C 2.460186 1.464066 0.000000 4 C 2.855218 2.505737 1.468188 0.000000 5 C 2.431428 2.826350 2.511012 1.463411 0.000000 6 C 1.451599 2.438582 2.866150 2.460160 1.351211 7 H 4.043797 2.699070 2.144092 3.470696 4.648787 8 H 1.090016 2.135515 3.460798 3.944146 3.391925 9 H 2.133136 1.089739 2.184651 3.479606 3.915989 10 C 3.690536 2.455891 1.366064 2.478775 3.776053 11 C 4.213004 3.765945 2.469289 1.360055 2.449271 12 H 3.435471 3.916640 3.483065 2.183464 1.090477 13 H 2.182050 3.396733 3.952933 3.460641 2.136699 14 H 4.923928 4.221049 2.778810 2.164410 3.458526 15 S 4.676374 3.775111 2.829326 3.189522 4.276906 16 O 4.439059 3.668119 3.263026 3.838458 4.599777 17 O 4.892768 4.220926 3.032623 2.697077 3.741261 18 H 4.864402 4.641131 3.461833 2.146402 2.705903 19 H 4.605163 3.449590 2.159500 2.790341 4.231306 6 7 8 9 10 6 C 0.000000 7 H 4.872502 0.000000 8 H 2.181329 4.762108 0.000000 9 H 3.439907 2.441485 2.491168 0.000000 10 C 4.228126 1.082271 4.587772 2.657136 0.000000 11 C 3.684869 3.984491 5.301468 4.641034 2.903638 12 H 2.133386 5.595429 4.305346 5.006171 4.648199 13 H 1.087956 5.931296 2.462036 4.306777 5.314043 14 H 4.612635 3.717799 6.007516 4.924954 2.687930 15 S 4.895641 2.838100 5.558873 4.102599 2.377894 16 O 4.865698 3.207058 5.118254 3.824889 3.070752 17 O 4.690852 3.735682 5.893708 4.840341 2.914967 18 H 4.048586 5.049893 5.926403 5.587391 3.972771 19 H 4.932570 1.802356 5.560110 3.710294 1.083382 11 12 13 14 15 11 C 0.000000 12 H 2.649095 0.000000 13 H 4.582883 2.495567 0.000000 14 H 1.084064 3.720921 5.569706 0.000000 15 S 3.166462 4.893308 5.865490 3.056704 0.000000 16 O 4.200048 5.313918 5.733319 4.317204 1.422849 17 O 2.182332 4.076773 5.603496 2.177815 1.440635 18 H 1.082816 2.450978 4.770659 1.807549 3.871193 19 H 2.702369 4.935975 6.014823 2.098395 2.559134 16 17 18 19 16 O 0.000000 17 O 2.606332 0.000000 18 H 4.869874 2.620611 0.000000 19 H 3.627982 2.786555 3.726463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395495 0.8037675 0.6844614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3045643337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000392 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585291526460E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010828 -0.000095426 -0.000142095 2 6 -0.000001315 -0.000062101 -0.000033860 3 6 -0.000347705 0.000139936 0.000271984 4 6 -0.000533747 0.000216123 0.000316254 5 6 -0.000306964 0.000087311 0.000049124 6 6 -0.000084297 -0.000131615 -0.000138575 7 1 -0.000126243 0.000025312 0.000192033 8 1 0.000008872 -0.000011003 -0.000022841 9 1 0.000003556 -0.000008989 -0.000014374 10 6 -0.001197578 0.000187172 0.001785585 11 6 -0.001667827 0.001155718 0.001450735 12 1 -0.000035917 0.000000244 -0.000007862 13 1 0.000005691 -0.000024919 -0.000028893 14 1 -0.000112445 0.000059341 -0.000098420 15 16 0.001773956 -0.000644419 -0.002448487 16 8 0.000330835 -0.000593732 -0.000202619 17 8 0.002654252 -0.000391071 -0.001231266 18 1 -0.000288781 0.000114844 0.000299174 19 1 -0.000063516 -0.000022725 0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654252 RMS 0.000734561 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 = 0.000001788 at pt 14 Maximum DWI gradient std dev = 0.039675431 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555950 -1.165390 -0.213021 2 6 0 -1.471382 -1.395009 0.559146 3 6 0 -0.533724 -0.325123 0.910381 4 6 0 -0.811604 1.018679 0.380100 5 6 0 -1.986278 1.183945 -0.479168 6 6 0 -2.821228 0.157831 -0.750417 7 1 0 0.839744 -1.611553 1.935743 8 1 0 -3.259325 -1.959900 -0.462129 9 1 0 -1.255846 -2.387007 0.955544 10 6 0 0.602803 -0.607962 1.607793 11 6 0 0.039756 2.056714 0.579475 12 1 0 -2.160908 2.181605 -0.883392 13 1 0 -3.702329 0.282026 -1.376527 14 1 0 0.846633 2.054993 1.302925 15 16 0 2.039030 -0.273720 -0.290957 16 8 0 1.781208 -1.382506 -1.142319 17 8 0 1.773937 1.129132 -0.451239 18 1 0 -0.056896 3.000188 0.057353 19 1 0 1.202981 0.146173 2.101901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351019 0.000000 3 C 2.461194 1.465341 0.000000 4 C 2.857393 2.508636 1.471129 0.000000 5 C 2.432023 2.827405 2.513572 1.464757 0.000000 6 C 1.452612 2.438924 2.867781 2.461243 1.350417 7 H 4.043140 2.698743 2.143055 3.473485 4.651129 8 H 1.089971 2.135145 3.461961 3.946216 3.391857 9 H 2.132642 1.089792 2.185146 3.482411 3.917094 10 C 3.688334 2.453844 1.363112 2.480673 3.777522 11 C 4.212802 3.768070 2.472151 1.357233 2.446889 12 H 3.436253 3.917720 3.485547 2.183902 1.090513 13 H 2.182418 3.396528 3.954572 3.461891 2.136245 14 H 4.924077 4.222430 2.779286 2.162245 3.458318 15 S 4.681345 3.781925 2.839881 3.201051 4.285244 16 O 4.440909 3.670760 3.269641 3.847873 4.606560 17 O 4.906068 4.233705 3.048634 2.718151 3.760719 18 H 4.865225 4.644387 3.465937 2.144791 2.703537 19 H 4.605282 3.450732 2.158236 2.790057 4.232051 6 7 8 9 10 6 C 0.000000 7 H 4.873283 0.000000 8 H 2.181701 4.761670 0.000000 9 H 3.440483 2.440004 2.491214 0.000000 10 C 4.227479 1.082075 4.585668 2.654243 0.000000 11 C 3.682337 3.991945 5.301138 4.643993 2.911178 12 H 2.132924 5.598168 4.305350 5.007298 4.650353 13 H 1.088016 5.931881 2.461424 4.306689 5.313418 14 H 4.611794 3.720762 6.007801 4.926708 2.691417 15 S 4.900964 2.861167 5.562829 4.108035 2.404104 16 O 4.869152 3.226962 5.118887 3.825408 3.090578 17 O 4.706216 3.752566 5.905587 4.849933 2.937458 18 H 4.046359 5.059690 5.926878 5.591609 3.982187 19 H 4.932556 1.802539 5.560752 3.711733 1.083086 11 12 13 14 15 11 C 0.000000 12 H 2.645468 0.000000 13 H 4.580248 2.495509 0.000000 14 H 1.083712 3.720392 5.569195 0.000000 15 S 3.191500 4.900926 5.869457 3.063523 0.000000 16 O 4.222022 5.320734 5.735390 4.320770 1.421513 17 O 2.220397 4.096030 5.618117 2.189566 1.436648 18 H 1.082634 2.445802 4.767977 1.805881 3.902909 19 H 2.705742 4.936669 6.014980 2.099748 2.569252 16 17 18 19 16 O 0.000000 17 O 2.604990 0.000000 18 H 4.901617 2.666733 0.000000 19 H 3.632654 2.794767 3.729996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304234 0.8000428 0.6820700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9047143065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627896389227E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008098 -0.000141201 -0.000187991 2 6 -0.000033829 -0.000057304 -0.000050895 3 6 -0.000400590 0.000183117 0.000373526 4 6 -0.000632074 0.000321308 0.000415736 5 6 -0.000443504 0.000090091 0.000093411 6 6 -0.000110092 -0.000149275 -0.000177874 7 1 -0.000153200 0.000040137 0.000229967 8 1 0.000014652 -0.000016810 -0.000032522 9 1 0.000005941 -0.000007850 -0.000017124 10 6 -0.001493633 0.000303417 0.002086938 11 6 -0.002031568 0.001286241 0.001705462 12 1 -0.000049170 0.000000990 -0.000002139 13 1 0.000006955 -0.000031089 -0.000037567 14 1 -0.000110365 0.000065009 -0.000081754 15 16 0.002191401 -0.000767475 -0.003007455 16 8 0.000411877 -0.000772460 -0.000267802 17 8 0.003223050 -0.000469876 -0.001407540 18 1 -0.000333045 0.000126407 0.000346704 19 1 -0.000070902 -0.000003377 0.000018920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223050 RMS 0.000887971 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 = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022558176 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79705 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555601 -1.166664 -0.214155 2 6 0 -1.472027 -1.395434 0.558557 3 6 0 -0.535599 -0.324221 0.913536 4 6 0 -0.815154 1.021876 0.383072 5 6 0 -1.989843 1.184346 -0.478628 6 6 0 -2.821905 0.157207 -0.751677 7 1 0 0.828513 -1.608102 1.952628 8 1 0 -3.258003 -1.961455 -0.464914 9 1 0 -1.255311 -2.387501 0.954261 10 6 0 0.591780 -0.605723 1.621441 11 6 0 0.024974 2.064446 0.590826 12 1 0 -2.165083 2.181803 -0.883163 13 1 0 -3.701975 0.279556 -1.379694 14 1 0 0.844297 2.057796 1.299645 15 16 0 2.044571 -0.275365 -0.298585 16 8 0 1.783312 -1.386504 -1.143746 17 8 0 1.790325 1.126161 -0.458068 18 1 0 -0.082058 3.013318 0.080978 19 1 0 1.200324 0.149278 2.103199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350389 0.000000 3 C 2.462074 1.466427 0.000000 4 C 2.859291 2.511108 1.473607 0.000000 5 C 2.432545 2.828277 2.515694 1.465884 0.000000 6 C 1.453438 2.439176 2.869130 2.462186 1.349777 7 H 4.042530 2.698361 2.142164 3.475907 4.653160 8 H 1.089928 2.134850 3.462969 3.948020 3.391826 9 H 2.132227 1.089837 2.185582 3.484802 3.918009 10 C 3.686473 2.452075 1.360646 2.482358 3.778812 11 C 4.212770 3.769990 2.474694 1.354964 2.444952 12 H 3.436904 3.918611 3.487621 2.184283 1.090541 13 H 2.182706 3.396332 3.955931 3.462964 2.135875 14 H 4.924230 4.223668 2.779783 2.160327 3.457964 15 S 4.686484 3.788893 2.851123 3.213334 4.294143 16 O 4.442818 3.673574 3.276919 3.857913 4.613930 17 O 4.919717 4.246753 3.065097 2.739874 3.780671 18 H 4.865981 4.647278 3.469584 2.143486 2.701470 19 H 4.605302 3.451596 2.157064 2.789698 4.232536 6 7 8 9 10 6 C 0.000000 7 H 4.873924 0.000000 8 H 2.182005 4.761196 0.000000 9 H 3.440927 2.438549 2.491255 0.000000 10 C 4.226938 1.081892 4.583855 2.651718 0.000000 11 C 3.680298 3.998473 5.300981 4.646616 2.917746 12 H 2.132532 5.600599 4.305345 5.008228 4.652273 13 H 1.088070 5.932364 2.460907 4.306588 5.312896 14 H 4.610987 3.723633 6.008071 4.928317 2.694745 15 S 4.906629 2.884951 5.566674 4.113388 2.430276 16 O 4.872862 3.247811 5.119203 3.825815 3.110567 17 O 4.722049 3.769977 5.917688 4.859669 2.959779 18 H 4.044434 5.068504 5.927309 5.595354 3.990557 19 H 4.932414 1.802581 5.561212 3.712876 1.082794 11 12 13 14 15 11 C 0.000000 12 H 2.642492 0.000000 13 H 4.578092 2.495421 0.000000 14 H 1.083402 3.719731 5.568625 0.000000 15 S 3.216293 4.909236 5.873630 3.072237 0.000000 16 O 4.243766 5.328278 5.737578 4.326097 1.420276 17 O 2.257658 4.115864 5.633071 2.202832 1.433300 18 H 1.082478 2.441307 4.765587 1.804523 3.934724 19 H 2.708614 4.937153 6.014986 2.101165 2.581016 16 17 18 19 16 O 0.000000 17 O 2.604552 0.000000 18 H 4.933355 2.712517 0.000000 19 H 3.638840 2.804013 3.733176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213638 0.7962095 0.6795958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4987783468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676006967069E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025729 -0.000170676 -0.000232602 2 6 -0.000054567 -0.000038082 -0.000054806 3 6 -0.000451679 0.000226231 0.000434625 4 6 -0.000711530 0.000375587 0.000482982 5 6 -0.000546850 0.000091466 0.000148721 6 6 -0.000133803 -0.000166569 -0.000200650 7 1 -0.000167100 0.000053563 0.000247736 8 1 0.000020890 -0.000021733 -0.000041132 9 1 0.000008175 -0.000005443 -0.000018141 10 6 -0.001622838 0.000414930 0.002183543 11 6 -0.002163400 0.001290977 0.001794583 12 1 -0.000060247 0.000002035 0.000005943 13 1 0.000007430 -0.000034825 -0.000042953 14 1 -0.000110117 0.000068486 -0.000058598 15 16 0.002422855 -0.000856385 -0.003293717 16 8 0.000459993 -0.000884366 -0.000314003 17 8 0.003500796 -0.000481536 -0.001437666 18 1 -0.000345222 0.000122616 0.000362578 19 1 -0.000078515 0.000013723 0.000033555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500796 RMS 0.000959411 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015860672 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06276 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555202 -1.167987 -0.215556 2 6 0 -1.472682 -1.395689 0.558037 3 6 0 -0.537895 -0.323017 0.916753 4 6 0 -0.819190 1.024986 0.386256 5 6 0 -1.993759 1.184789 -0.477714 6 6 0 -2.822725 0.156422 -0.752985 7 1 0 0.816942 -1.603971 1.969912 8 1 0 -3.256279 -1.963290 -0.468211 9 1 0 -1.254647 -2.387811 0.952984 10 6 0 0.580912 -0.602905 1.634838 11 6 0 0.010663 2.071765 0.602008 12 1 0 -2.169860 2.182083 -0.882336 13 1 0 -3.701638 0.276947 -1.383055 14 1 0 0.840866 2.060991 1.297586 15 16 0 2.050304 -0.277200 -0.306367 16 8 0 1.785508 -1.390751 -1.145300 17 8 0 1.806912 1.123484 -0.464587 18 1 0 -0.106754 3.025731 0.104396 19 1 0 1.196730 0.152886 2.105353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349869 0.000000 3 C 2.462849 1.467355 0.000000 4 C 2.860952 2.513211 1.475691 0.000000 5 C 2.433002 2.828988 2.517451 1.466831 0.000000 6 C 1.454117 2.439353 2.870250 2.463011 1.349258 7 H 4.041993 2.697990 2.141395 3.477975 4.654901 8 H 1.089886 2.134614 3.463847 3.949596 3.391821 9 H 2.131877 1.089875 2.185960 3.486830 3.918757 10 C 3.684900 2.450562 1.358570 2.483802 3.779902 11 C 4.212846 3.771669 2.476885 1.353127 2.443406 12 H 3.437449 3.919335 3.489349 2.184607 1.090562 13 H 2.182935 3.396144 3.957063 3.463889 2.135572 14 H 4.924345 4.224698 2.780199 2.158614 3.457531 15 S 4.691742 3.796004 2.863022 3.226363 4.303629 16 O 4.444751 3.676572 3.284862 3.868579 4.621898 17 O 4.933650 4.260016 3.081978 2.762255 3.801189 18 H 4.866677 4.649786 3.472739 2.142427 2.699761 19 H 4.605249 3.452250 2.155963 2.789227 4.232763 6 7 8 9 10 6 C 0.000000 7 H 4.874456 0.000000 8 H 2.182257 4.760745 0.000000 9 H 3.441267 2.437218 2.491294 0.000000 10 C 4.226466 1.081720 4.582303 2.649546 0.000000 11 C 3.678672 4.004033 5.300939 4.648872 2.923317 12 H 2.132198 5.602724 4.305337 5.008987 4.653931 13 H 1.088119 5.932774 2.460477 4.306481 5.312443 14 H 4.610219 3.726197 6.008284 4.929682 2.697714 15 S 4.912627 2.909115 5.570361 4.118659 2.456313 16 O 4.876829 3.269270 5.119167 3.826156 3.130642 17 O 4.738346 3.787590 5.929933 4.869482 2.981792 18 H 4.042838 5.076170 5.927708 5.598589 3.997767 19 H 4.932152 1.802534 5.561540 3.713805 1.082514 11 12 13 14 15 11 C 0.000000 12 H 2.640100 0.000000 13 H 4.576355 2.495317 0.000000 14 H 1.083135 3.719031 5.568033 0.000000 15 S 3.240821 4.918292 5.878025 3.082620 0.000000 16 O 4.265230 5.336593 5.739906 4.332963 1.419127 17 O 2.294205 4.136407 5.648392 2.217525 1.430451 18 H 1.082338 2.437579 4.763561 1.803443 3.966230 19 H 2.710885 4.937393 6.014847 2.102378 2.594217 16 17 18 19 16 O 0.000000 17 O 2.604844 0.000000 18 H 4.964646 2.757608 0.000000 19 H 3.646399 2.814068 3.735791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124384 0.7922783 0.6770457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0892830451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726010251140E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043919 -0.000188782 -0.000272663 2 6 -0.000066720 -0.000013972 -0.000050805 3 6 -0.000495716 0.000264213 0.000469303 4 6 -0.000771895 0.000397496 0.000525245 5 6 -0.000623732 0.000092988 0.000204544 6 6 -0.000154469 -0.000179735 -0.000210201 7 1 -0.000170075 0.000064455 0.000249695 8 1 0.000027081 -0.000025597 -0.000048508 9 1 0.000009993 -0.000002605 -0.000017848 10 6 -0.001640006 0.000510332 0.002146479 11 6 -0.002151130 0.001223248 0.001775983 12 1 -0.000069470 0.000003349 0.000014996 13 1 0.000007050 -0.000036705 -0.000045374 14 1 -0.000110609 0.000069248 -0.000034754 15 16 0.002518671 -0.000914321 -0.003380226 16 8 0.000483851 -0.000937695 -0.000346046 17 8 0.003583372 -0.000465305 -0.001380305 18 1 -0.000335437 0.000111319 0.000355002 19 1 -0.000084678 0.000028070 0.000045483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583372 RMS 0.000975562 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= -0.0002763956 Current lowest Hessian eigenvalue = 0.0000118678 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012436653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32848 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554720 -1.169371 -0.217236 2 6 0 -1.473347 -1.395785 0.557586 3 6 0 -0.540601 -0.321520 0.920074 4 6 0 -0.823718 1.028050 0.389664 5 6 0 -1.998069 1.185287 -0.476422 6 6 0 -2.823694 0.155495 -0.754329 7 1 0 0.805253 -1.599180 1.987312 8 1 0 -3.254110 -1.965411 -0.472064 9 1 0 -1.253862 -2.387940 0.951738 10 6 0 0.570211 -0.599513 1.647917 11 6 0 -0.003224 2.078680 0.612984 12 1 0 -2.175311 2.182475 -0.880846 13 1 0 -3.701362 0.274206 -1.386551 14 1 0 0.836440 2.064458 1.296687 15 16 0 2.056216 -0.279217 -0.314258 16 8 0 1.787796 -1.395184 -1.146996 17 8 0 1.823722 1.121003 -0.470791 18 1 0 -0.130700 3.037328 0.127269 19 1 0 1.192299 0.157053 2.108224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349436 0.000000 3 C 2.463534 1.468147 0.000000 4 C 2.862404 2.514994 1.477441 0.000000 5 C 2.433404 2.829565 2.518905 1.467627 0.000000 6 C 1.454678 2.439473 2.871181 2.463733 1.348837 7 H 4.041557 2.697684 2.140732 3.479707 4.656377 8 H 1.089846 2.134425 3.464615 3.950974 3.391837 9 H 2.131581 1.089908 2.186283 3.488544 3.919366 10 C 3.683575 2.449286 1.356812 2.484995 3.780792 11 C 4.212983 3.773093 2.478717 1.351630 2.442204 12 H 3.437907 3.919922 3.490786 2.184879 1.090577 13 H 2.183118 3.395967 3.958007 3.464688 2.135325 14 H 4.924386 4.225478 2.780462 2.157071 3.457064 15 S 4.697075 3.803242 2.875556 3.240135 4.313733 16 O 4.446672 3.679763 3.293473 3.879870 4.630472 17 O 4.947813 4.273458 3.099259 2.785312 3.822336 18 H 4.867327 4.651920 3.475402 2.141570 2.698437 19 H 4.605140 3.452745 2.154919 2.788621 4.232742 6 7 8 9 10 6 C 0.000000 7 H 4.874909 0.000000 8 H 2.182470 4.760366 0.000000 9 H 3.441525 2.436085 2.491332 0.000000 10 C 4.226040 1.081558 4.580986 2.647713 0.000000 11 C 3.677395 4.008624 5.300968 4.650757 2.927906 12 H 2.131914 5.604552 4.305331 5.009603 4.655319 13 H 1.088163 5.933136 2.460123 4.306376 5.312036 14 H 4.609488 3.728294 6.008404 4.930740 2.700181 15 S 4.918959 2.933331 5.573842 4.123842 2.482122 16 O 4.881048 3.291031 5.118741 3.826478 3.150737 17 O 4.755111 3.805120 5.942250 4.879323 3.003396 18 H 4.041583 5.082615 5.928093 5.601319 4.003780 19 H 4.931776 1.802437 5.561771 3.714587 1.082251 11 12 13 14 15 11 C 0.000000 12 H 2.638231 0.000000 13 H 4.574985 2.495208 0.000000 14 H 1.082907 3.718362 5.567442 0.000000 15 S 3.265081 4.928161 5.882669 3.094481 0.000000 16 O 4.286375 5.345717 5.742396 4.341173 1.418056 17 O 2.330118 4.157780 5.664119 2.233565 1.427996 18 H 1.082209 2.434646 4.761945 1.802602 3.997127 19 H 2.712502 4.937375 6.014574 2.103193 2.608659 16 17 18 19 16 O 0.000000 17 O 2.605713 0.000000 18 H 4.995152 2.801740 0.000000 19 H 3.655203 2.824750 3.737712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6036972 0.7882581 0.6744232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6780363138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775557689462E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-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 6 0.000062916 -0.000198844 -0.000305792 2 6 -0.000072897 0.000009531 -0.000042826 3 6 -0.000529033 0.000293914 0.000486547 4 6 -0.000812860 0.000400288 0.000548097 5 6 -0.000679266 0.000094730 0.000254674 6 6 -0.000171445 -0.000186930 -0.000209165 7 1 -0.000164654 0.000072165 0.000240009 8 1 0.000032877 -0.000028323 -0.000054522 9 1 0.000011343 0.000000181 -0.000016703 10 6 -0.001585810 0.000583309 0.002026332 11 6 -0.002055550 0.001118940 0.001688604 12 1 -0.000076945 0.000004758 0.000023988 13 1 0.000005932 -0.000037175 -0.000045314 14 1 -0.000109996 0.000067589 -0.000013066 15 16 0.002518860 -0.000945537 -0.003322738 16 8 0.000489561 -0.000942907 -0.000368355 17 8 0.003537516 -0.000442583 -0.001275239 18 1 -0.000312146 0.000097224 0.000331591 19 1 -0.000088403 0.000039669 0.000053877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537516 RMS 0.000955434 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010543543 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59420 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554124 -1.170827 -0.219202 2 6 0 -1.474023 -1.395733 0.557204 3 6 0 -0.543707 -0.319741 0.923532 4 6 0 -0.828738 1.031103 0.393301 5 6 0 -2.002807 1.185851 -0.474746 6 6 0 -2.824824 0.154446 -0.755692 7 1 0 0.793648 -1.593773 2.004561 8 1 0 -3.251459 -1.967820 -0.476511 9 1 0 -1.252960 -2.387893 0.950539 10 6 0 0.559697 -0.595569 1.660621 11 6 0 -0.016733 2.085215 0.623704 12 1 0 -2.181500 2.183005 -0.878642 13 1 0 -3.701191 0.271339 -1.390121 14 1 0 0.831115 2.068115 1.296857 15 16 0 2.062296 -0.281415 -0.322204 16 8 0 1.790173 -1.399736 -1.148853 17 8 0 1.840771 1.118628 -0.476684 18 1 0 -0.153709 3.048075 0.149312 19 1 0 1.187126 0.161804 2.111688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464136 1.468823 0.000000 4 C 2.863672 2.516503 1.478908 0.000000 5 C 2.433759 2.830036 2.520112 1.468296 0.000000 6 C 1.455145 2.439551 2.871957 2.464360 1.348494 7 H 4.041235 2.697479 2.140163 3.481130 4.657621 8 H 1.089808 2.134274 3.465285 3.952175 3.391868 9 H 2.131331 1.089937 2.186554 3.489988 3.919866 10 C 3.682464 2.448225 1.355316 2.485943 3.781492 11 C 4.213152 3.774269 2.480204 1.350403 2.441299 12 H 3.438298 3.920400 3.491982 2.185105 1.090587 13 H 2.183267 3.395803 3.958797 3.465375 2.135123 14 H 4.924330 4.225989 2.780533 2.155671 3.456600 15 S 4.702446 3.810592 2.888699 3.254647 4.324489 16 O 4.448546 3.683153 3.302751 3.891775 4.639653 17 O 4.962157 4.287049 3.116929 2.809059 3.844167 18 H 4.867949 4.653711 3.477600 2.140880 2.697497 19 H 4.604988 3.453123 2.153923 2.787874 4.232492 6 7 8 9 10 6 C 0.000000 7 H 4.875305 0.000000 8 H 2.182653 4.760095 0.000000 9 H 3.441724 2.435198 2.491370 0.000000 10 C 4.225644 1.081406 4.579881 2.646199 0.000000 11 C 3.676408 4.012285 5.301039 4.652286 2.931564 12 H 2.131674 5.606105 4.305330 5.010109 4.656447 13 H 1.088202 5.933471 2.459833 4.306279 5.311659 14 H 4.608793 3.729835 6.008412 4.931461 2.702074 15 S 4.925629 2.957294 5.577075 4.128928 2.507607 16 O 4.885514 3.312813 5.117891 3.826821 3.170789 17 O 4.772344 3.822324 5.954575 4.889154 3.024516 18 H 4.040665 5.087847 5.928483 5.603576 4.008634 19 H 4.931294 1.802319 5.561934 3.715272 1.082009 11 12 13 14 15 11 C 0.000000 12 H 2.636821 0.000000 13 H 4.573933 2.495102 0.000000 14 H 1.082716 3.717775 5.566871 0.000000 15 S 3.289079 4.938907 5.887594 3.107644 0.000000 16 O 4.307174 5.355673 5.745066 4.350549 1.417054 17 O 2.365474 4.180088 5.680282 2.250861 1.425853 18 H 1.082086 2.432483 4.760750 1.801960 4.027221 19 H 2.713463 4.937102 6.014176 2.103501 2.624156 16 17 18 19 16 O 0.000000 17 O 2.607015 0.000000 18 H 5.024632 2.844747 0.000000 19 H 3.665133 2.835919 3.738893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951780 0.7841578 0.6717302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2663875686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823183682490E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081720 -0.000202909 -0.000330599 2 6 -0.000074736 0.000029801 -0.000033674 3 6 -0.000550378 0.000314380 0.000491073 4 6 -0.000835522 0.000391864 0.000555571 5 6 -0.000717016 0.000096307 0.000296281 6 6 -0.000184689 -0.000188112 -0.000199764 7 1 -0.000153474 0.000076541 0.000222587 8 1 0.000038016 -0.000029907 -0.000059052 9 1 0.000012290 0.000002654 -0.000015141 10 6 -0.001488582 0.000631687 0.001859298 11 6 -0.001915857 0.001001746 0.001559808 12 1 -0.000082716 0.000006035 0.000032194 13 1 0.000004290 -0.000036597 -0.000043353 14 1 -0.000107800 0.000064343 0.000004792 15 16 0.002454766 -0.000956124 -0.003164622 16 8 0.000481653 -0.000911504 -0.000384481 17 8 0.003409685 -0.000421894 -0.001148769 18 1 -0.000282068 0.000083228 0.000298963 19 1 -0.000089582 0.000048459 0.000058888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409685 RMS 0.000912471 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009164432 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85992 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553393 -1.172358 -0.221458 2 6 0 -1.474704 -1.395545 0.556884 3 6 0 -0.547198 -0.317692 0.927146 4 6 0 -0.834247 1.034174 0.397168 5 6 0 -2.008004 1.186489 -0.472684 6 6 0 -2.826124 0.153290 -0.757051 7 1 0 0.782299 -1.587816 2.021423 8 1 0 -3.248298 -1.970513 -0.481571 9 1 0 -1.251940 -2.387680 0.949391 10 6 0 0.549390 -0.591114 1.672900 11 6 0 -0.029908 2.091410 0.634117 12 1 0 -2.188482 2.183689 -0.875688 13 1 0 -3.701166 0.268354 -1.393702 14 1 0 0.824990 2.071918 1.297968 15 16 0 2.068539 -0.283798 -0.330142 16 8 0 1.792631 -1.404342 -1.150897 17 8 0 1.858069 1.116286 -0.482277 18 1 0 -0.175685 3.057991 0.170299 19 1 0 1.181301 0.167131 2.115643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864776 2.517782 1.480140 0.000000 5 C 2.434075 2.830427 2.521118 1.468859 0.000000 6 C 1.455536 2.439601 2.872603 2.464904 1.348216 7 H 4.041034 2.697388 2.139677 3.482277 4.658661 8 H 1.089772 2.134153 3.465868 3.953222 3.391913 9 H 2.131120 1.089962 2.186781 3.491203 3.920283 10 C 3.681535 2.447358 1.354036 2.486665 3.782019 11 C 4.213331 3.775216 2.481375 1.349390 2.440646 12 H 3.438637 3.920798 3.492983 2.185292 1.090592 13 H 2.183390 3.395656 3.959457 3.465965 2.134958 14 H 4.924170 4.226240 2.780404 2.154396 3.456161 15 S 4.707823 3.818032 2.902412 3.269892 4.335927 16 O 4.450348 3.686743 3.312683 3.904274 4.649431 17 O 4.976636 4.300759 3.134975 2.833501 3.866722 18 H 4.868554 4.655199 3.479378 2.140329 2.696912 19 H 4.604802 3.453411 2.152971 2.786997 4.232043 6 7 8 9 10 6 C 0.000000 7 H 4.875662 0.000000 8 H 2.182811 4.759952 0.000000 9 H 3.441879 2.434577 2.491410 0.000000 10 C 4.225269 1.081263 4.578965 2.644978 0.000000 11 C 3.675660 4.015096 5.301133 4.653494 2.934380 12 H 2.131473 5.607409 4.305337 5.010533 4.657336 13 H 1.088238 5.933793 2.459593 4.306194 5.311305 14 H 4.608131 3.730799 6.008301 4.931852 2.703381 15 S 4.932648 2.980727 5.580026 4.133897 2.532673 16 O 4.890218 3.334374 5.116592 3.827215 3.190740 17 O 4.790044 3.839005 5.966851 4.898939 3.045102 18 H 4.040060 5.091946 5.928890 5.605412 4.012419 19 H 4.930722 1.802199 5.562049 3.715894 1.081789 11 12 13 14 15 11 C 0.000000 12 H 2.635806 0.000000 13 H 4.573152 2.495006 0.000000 14 H 1.082557 3.717296 5.566329 0.000000 15 S 3.312836 4.950589 5.892836 3.121947 0.000000 16 O 4.327610 5.366467 5.747928 4.360924 1.416116 17 O 2.400345 4.203414 5.696909 2.269307 1.423965 18 H 1.081969 2.431017 4.759956 1.801479 4.056418 19 H 2.713815 4.936598 6.013670 2.103275 2.640528 16 17 18 19 16 O 0.000000 17 O 2.608621 0.000000 18 H 5.052944 2.886559 0.000000 19 H 3.676076 2.847472 3.739364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869096 0.7799864 0.6689674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8553390439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868036477340E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098893 -0.000202189 -0.000346392 2 6 -0.000073158 0.000045921 -0.000025412 3 6 -0.000559587 0.000325956 0.000485144 4 6 -0.000841612 0.000376943 0.000550640 5 6 -0.000739681 0.000097169 0.000328431 6 6 -0.000194541 -0.000184145 -0.000183929 7 1 -0.000138898 0.000077805 0.000200749 8 1 0.000042293 -0.000030402 -0.000061986 9 1 0.000012960 0.000004706 -0.000013524 10 6 -0.001368146 0.000656278 0.001670702 11 6 -0.001757381 0.000886362 0.001409087 12 1 -0.000086831 0.000006985 0.000039187 13 1 0.000002317 -0.000035271 -0.000040036 14 1 -0.000104072 0.000060367 0.000018140 15 16 0.002349850 -0.000951627 -0.002940199 16 8 0.000463756 -0.000854274 -0.000396634 17 8 0.003232386 -0.000405885 -0.001017340 18 1 -0.000250045 0.000070781 0.000262304 19 1 -0.000088502 0.000054521 0.000061068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232386 RMS 0.000856175 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008095264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12563 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552511 -1.173964 -0.223993 2 6 0 -1.475383 -1.395234 0.556616 3 6 0 -0.551050 -0.315384 0.930915 4 6 0 -0.840234 1.037283 0.401254 5 6 0 -2.013680 1.187209 -0.470233 6 6 0 -2.827609 0.152045 -0.758380 7 1 0 0.771344 -1.581387 2.037699 8 1 0 -3.244617 -1.973479 -0.487241 9 1 0 -1.250792 -2.387313 0.948283 10 6 0 0.539312 -0.586199 1.684713 11 6 0 -0.042795 2.097317 0.644167 12 1 0 -2.196296 2.184534 -0.871966 13 1 0 -3.701328 0.265261 -1.397229 14 1 0 0.818162 2.075861 1.299865 15 16 0 2.074939 -0.286372 -0.338005 16 8 0 1.795159 -1.408937 -1.153158 17 8 0 1.875619 1.113914 -0.487583 18 1 0 -0.196622 3.067136 0.190070 19 1 0 1.174908 0.173003 2.119999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865736 2.518867 1.481174 0.000000 5 C 2.434361 2.830758 2.521962 1.469334 0.000000 6 C 1.455867 2.439632 2.873139 2.465371 1.347988 7 H 4.040948 2.697414 2.139266 3.483184 4.659529 8 H 1.089740 2.134056 3.466374 3.954133 3.391967 9 H 2.130943 1.089984 2.186968 3.492228 3.920637 10 C 3.680760 2.446657 1.352937 2.487188 3.782398 11 C 4.213509 3.775961 2.482272 1.348550 2.440199 12 H 3.438934 3.921135 3.493824 2.185447 1.090594 13 H 2.183491 3.395525 3.960008 3.466471 2.134822 14 H 4.923915 4.226258 2.780093 2.153235 3.455760 15 S 4.713185 3.825533 2.916645 3.285848 4.348071 16 O 4.452055 3.690523 3.323239 3.917331 4.659787 17 O 4.991213 4.314555 3.153372 2.858629 3.890028 18 H 4.869147 4.656429 3.480793 2.139892 2.696633 19 H 4.604593 3.453632 2.152062 2.786012 4.231431 6 7 8 9 10 6 C 0.000000 7 H 4.875993 0.000000 8 H 2.182948 4.759937 0.000000 9 H 3.442004 2.434210 2.491450 0.000000 10 C 4.224909 1.081128 4.578214 2.644014 0.000000 11 C 3.675106 4.017166 5.301238 4.654422 2.936468 12 H 2.131307 5.608493 4.305352 5.010895 4.658016 13 H 1.088270 5.934108 2.459394 4.306124 5.310968 14 H 4.607503 3.731227 6.008083 4.931947 2.704150 15 S 4.940030 3.003397 5.582676 4.138716 2.557232 16 O 4.895150 3.355519 5.114830 3.827674 3.210540 17 O 4.808209 3.855013 5.979031 4.908640 3.065122 18 H 4.039728 5.095043 5.929319 5.606887 4.015273 19 H 4.930076 1.802088 5.562129 3.716471 1.081593 11 12 13 14 15 11 C 0.000000 12 H 2.635115 0.000000 13 H 4.572591 2.494921 0.000000 14 H 1.082427 3.716936 5.565822 0.000000 15 S 3.336380 4.963259 5.898433 3.137236 0.000000 16 O 4.347674 5.378087 5.750990 4.372146 1.415240 17 O 2.434800 4.227821 5.714019 2.288783 1.422288 18 H 1.081858 2.430145 4.759516 1.801127 4.084711 19 H 2.713645 4.935902 6.013077 2.102560 2.657605 16 17 18 19 16 O 0.000000 17 O 2.610411 0.000000 18 H 5.080028 2.927195 0.000000 19 H 3.687927 2.859335 3.739215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789143 0.7757534 0.6661348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4456613742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909685450370E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.79D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113081 -0.000197564 -0.000353018 2 6 -0.000068669 0.000057899 -0.000019553 3 6 -0.000557149 0.000329614 0.000470039 4 6 -0.000833233 0.000358429 0.000535569 5 6 -0.000749552 0.000096818 0.000351144 6 6 -0.000201622 -0.000176174 -0.000163306 7 1 -0.000122853 0.000076470 0.000177103 8 1 0.000045558 -0.000029908 -0.000063265 9 1 0.000013484 0.000006318 -0.000012134 10 6 -0.001238192 0.000660024 0.001477692 11 6 -0.001596076 0.000780903 0.001250409 12 1 -0.000089372 0.000007472 0.000044743 13 1 0.000000162 -0.000033436 -0.000035824 14 1 -0.000099157 0.000056322 0.000027009 15 16 0.002221138 -0.000936381 -0.002676682 16 8 0.000438884 -0.000780842 -0.000405931 17 8 0.003028394 -0.000394398 -0.000890461 18 1 -0.000219193 0.000060368 0.000225391 19 1 -0.000085635 0.000058066 0.000061075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028394 RMS 0.000793226 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007243790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39135 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551476 -1.175641 -0.226789 2 6 0 -1.476043 -1.394809 0.556381 3 6 0 -0.555230 -0.312835 0.934824 4 6 0 -0.846676 1.040449 0.405540 5 6 0 -2.019849 1.188011 -0.467397 6 6 0 -2.829293 0.150726 -0.759646 7 1 0 0.760883 -1.574573 2.053235 8 1 0 -3.240422 -1.976697 -0.493490 9 1 0 -1.249496 -2.386803 0.947188 10 6 0 0.529482 -0.580882 1.696026 11 6 0 -0.055443 2.102998 0.653801 12 1 0 -2.204966 2.185540 -0.867472 13 1 0 -3.701722 0.262073 -1.400635 14 1 0 0.810722 2.079962 1.302375 15 16 0 2.081492 -0.289146 -0.345724 16 8 0 1.797744 -1.413460 -1.155664 17 8 0 1.893422 1.111460 -0.492616 18 1 0 -0.216584 3.075600 0.208530 19 1 0 1.168028 0.179368 2.124685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465518 1.470301 0.000000 4 C 2.866572 2.519789 1.482046 0.000000 5 C 2.434620 2.831044 2.522672 1.469737 0.000000 6 C 1.456149 2.439650 2.873584 2.465773 1.347803 7 H 4.040962 2.697540 2.138920 3.483889 4.660249 8 H 1.089710 2.133977 3.466811 3.954926 3.392029 9 H 2.130795 1.090003 2.187122 3.493093 3.920943 10 C 3.680116 2.446098 1.351990 2.487545 3.782654 11 C 4.213679 3.776539 2.482944 1.347848 2.439913 12 H 3.439198 3.921427 3.494536 2.185577 1.090593 13 H 2.183576 3.395411 3.960468 3.466904 2.134712 14 H 4.923582 4.226089 2.779639 2.152178 3.455401 15 S 4.718517 3.833058 2.931325 3.302482 4.360939 16 O 4.453659 3.694472 3.334367 3.930901 4.670694 17 O 5.005857 4.328402 3.172080 2.884417 3.914100 18 H 4.869730 4.657445 3.481907 2.139549 2.696596 19 H 4.604366 3.453798 2.151197 2.784951 4.230699 6 7 8 9 10 6 C 0.000000 7 H 4.876302 0.000000 8 H 2.183069 4.760037 0.000000 9 H 3.442106 2.434067 2.491491 0.000000 10 C 4.224565 1.081002 4.577604 2.643269 0.000000 11 C 3.674704 4.018623 5.301347 4.655121 2.937955 12 H 2.131169 5.609389 4.305374 5.011211 4.658522 13 H 1.088300 5.934419 2.459227 4.306069 5.310647 14 H 4.606907 3.731206 6.007776 4.931799 2.704468 15 S 4.947791 3.025117 5.585019 4.143340 2.581199 16 O 4.900304 3.376103 5.112614 3.828192 3.230141 17 O 4.826837 3.870242 5.991082 4.918212 3.084560 18 H 4.039617 5.097301 5.929766 5.608063 4.017352 19 H 4.929378 1.801993 5.562184 3.717009 1.081420 11 12 13 14 15 11 C 0.000000 12 H 2.634680 0.000000 13 H 4.572206 2.494848 0.000000 14 H 1.082321 3.716687 5.565351 0.000000 15 S 3.359746 4.976949 5.904426 3.153372 0.000000 16 O 4.367373 5.390505 5.754264 4.384081 1.414425 17 O 2.468905 4.253346 5.731631 2.309162 1.420790 18 H 1.081752 2.429743 4.759363 1.800874 4.112160 19 H 2.713067 4.935061 6.012420 2.101456 2.675227 16 17 18 19 16 O 0.000000 17 O 2.612280 0.000000 18 H 5.105899 2.966745 0.000000 19 H 3.700586 2.871455 3.738577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712109 0.7714687 0.6632324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0379745211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947982882951E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123264 -0.000189722 -0.000350870 2 6 -0.000061543 0.000066164 -0.000017048 3 6 -0.000544129 0.000326654 0.000446796 4 6 -0.000812759 0.000338116 0.000512279 5 6 -0.000748658 0.000094955 0.000364888 6 6 -0.000206702 -0.000165361 -0.000139267 7 1 -0.000106758 0.000073200 0.000153541 8 1 0.000047722 -0.000028567 -0.000062921 9 1 0.000014012 0.000007518 -0.000011171 10 6 -0.001107940 0.000647092 0.001291299 11 6 -0.001441475 0.000688799 0.001093645 12 1 -0.000090452 0.000007431 0.000048798 13 1 -0.000002085 -0.000031286 -0.000031068 14 1 -0.000093486 0.000052592 0.000031940 15 16 0.002080510 -0.000913582 -0.002395579 16 8 0.000409636 -0.000699148 -0.000412570 17 8 0.002813577 -0.000386227 -0.000772903 18 1 -0.000191228 0.000051915 0.000190698 19 1 -0.000081505 0.000059458 0.000059513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813577 RMS 0.000728257 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006573534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65708 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550291 -1.177380 -0.229813 2 6 0 -1.476663 -1.394282 0.556149 3 6 0 -0.559693 -0.310061 0.938837 4 6 0 -0.853544 1.043681 0.409994 5 6 0 -2.026516 1.188894 -0.464185 6 6 0 -2.831198 0.149346 -0.760812 7 1 0 0.750982 -1.567458 2.067917 8 1 0 -3.235744 -1.980140 -0.500254 9 1 0 -1.248020 -2.386166 0.946060 10 6 0 0.519918 -0.575225 1.706815 11 6 0 -0.067899 2.108514 0.662977 12 1 0 -2.214502 2.186695 -0.862227 13 1 0 -3.702395 0.258802 -1.403846 14 1 0 0.802756 2.084256 1.305323 15 16 0 2.088193 -0.292129 -0.353233 16 8 0 1.800372 -1.417859 -1.158441 17 8 0 1.911472 1.108879 -0.497386 18 1 0 -0.235684 3.083481 0.225644 19 1 0 1.160737 0.186165 2.129638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470653 0.000000 4 C 2.867301 2.520576 1.482782 0.000000 5 C 2.434855 2.831292 2.523273 1.470081 0.000000 6 C 1.456390 2.439660 2.873952 2.466118 1.347650 7 H 4.041055 2.697745 2.138629 3.484431 4.660848 8 H 1.089682 2.133913 3.467189 3.955619 3.392095 9 H 2.130669 1.090019 2.187249 3.493828 3.921211 10 C 3.679579 2.445653 1.351171 2.487771 3.782814 11 C 4.213839 3.776983 2.483438 1.347259 2.439749 12 H 3.439433 3.921683 3.495142 2.185688 1.090589 13 H 2.183647 3.395313 3.960852 3.467276 2.134620 14 H 4.923194 4.225782 2.779088 2.151218 3.455085 15 S 4.723816 3.840562 2.946365 3.319748 4.374537 16 O 4.455160 3.698557 3.345997 3.944926 4.682117 17 O 5.020549 4.342259 3.191048 2.910826 3.938941 18 H 4.870295 4.658285 3.482779 2.139280 2.696739 19 H 4.604127 3.453919 2.150378 2.783853 4.229889 6 7 8 9 10 6 C 0.000000 7 H 4.876591 0.000000 8 H 2.183176 4.760230 0.000000 9 H 3.442192 2.434102 2.491531 0.000000 10 C 4.224236 1.080884 4.577110 2.642700 0.000000 11 C 3.674416 4.019601 5.301456 4.655638 2.938976 12 H 2.131054 5.610125 4.305401 5.011492 4.658888 13 H 1.088327 5.934722 2.459086 4.306027 5.310343 14 H 4.606345 3.730851 6.007404 4.931473 2.704447 15 S 4.955950 3.045746 5.587065 4.147707 2.604502 16 O 4.905678 3.396025 5.109973 3.828738 3.249505 17 O 4.845928 3.884624 6.002989 4.927603 3.103407 18 H 4.039670 5.098893 5.930222 5.608998 4.018822 19 H 4.928651 1.801917 5.562216 3.717507 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.634437 0.000000 13 H 4.571952 2.494784 0.000000 14 H 1.082237 3.716532 5.564913 0.000000 15 S 3.382973 4.991676 5.910856 3.170231 0.000000 16 O 4.386719 5.403680 5.757765 4.396610 1.413672 17 O 2.502724 4.280007 5.749766 2.330316 1.419448 18 H 1.081653 2.429692 4.759425 1.800698 4.138870 19 H 2.712206 4.934127 6.011724 2.100094 2.693249 16 17 18 19 16 O 0.000000 17 O 2.614142 0.000000 18 H 5.130621 3.005346 0.000000 19 H 3.713958 2.883793 3.737595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638161 0.7671422 0.6602604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6328210026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982964706520E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128884 -0.000179305 -0.000340869 2 6 -0.000051989 0.000071256 -0.000018291 3 6 -0.000522124 0.000318447 0.000416657 4 6 -0.000782716 0.000317078 0.000482495 5 6 -0.000738830 0.000091541 0.000370400 6 6 -0.000210576 -0.000152785 -0.000112951 7 1 -0.000091542 0.000068686 0.000131312 8 1 0.000048760 -0.000026556 -0.000061087 9 1 0.000014637 0.000008365 -0.000010751 10 6 -0.000983315 0.000622109 0.001118020 11 6 -0.001298638 0.000610470 0.000945477 12 1 -0.000090217 0.000006870 0.000051387 13 1 -0.000004386 -0.000028971 -0.000026021 14 1 -0.000087464 0.000049317 0.000033759 15 16 0.001935986 -0.000885361 -0.002113346 16 8 0.000378182 -0.000615507 -0.000416293 17 8 0.002598768 -0.000379909 -0.000666409 18 1 -0.000166852 0.000045104 0.000159618 19 1 -0.000076567 0.000059152 0.000056892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598768 RMS 0.000664381 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 72 Maximum DWI gradient std dev = 0.006074092 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92280 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548975 -1.179167 -0.233022 2 6 0 -1.477214 -1.393663 0.555882 3 6 0 -0.564386 -0.307081 0.942903 4 6 0 -0.860801 1.046987 0.414575 5 6 0 -2.033678 1.189850 -0.460613 6 6 0 -2.833349 0.147922 -0.761836 7 1 0 0.741675 -1.560118 2.081676 8 1 0 -3.230630 -1.983773 -0.507444 9 1 0 -1.246319 -2.385418 0.944831 10 6 0 0.510634 -0.569284 1.717064 11 6 0 -0.080214 2.113924 0.671665 12 1 0 -2.224891 2.187981 -0.856269 13 1 0 -3.703400 0.255466 -1.406782 14 1 0 0.794337 2.088784 1.308547 15 16 0 2.095036 -0.295326 -0.360473 16 8 0 1.803029 -1.422088 -1.161505 17 8 0 1.929766 1.106139 -0.501898 18 1 0 -0.254065 3.090882 0.241431 19 1 0 1.153100 0.193336 2.134805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867939 2.521250 1.483406 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 4.041204 2.698004 2.138387 3.484845 4.661345 8 H 1.089657 2.133860 3.467515 3.956225 3.392163 9 H 2.130562 1.090034 2.187355 3.494453 3.921447 10 C 3.679130 2.445298 1.350460 2.487899 3.782903 11 C 4.213986 3.777324 2.483799 1.346761 2.439670 12 H 3.439644 3.921908 3.495659 2.185785 1.090584 13 H 2.183708 3.395229 3.961173 3.467595 2.134544 14 H 4.922771 4.225386 2.778488 2.150351 3.454805 15 S 4.729086 3.847989 2.961664 3.337586 4.388856 16 O 4.456572 3.702733 3.358040 3.959338 4.694017 17 O 5.035280 4.356079 3.210208 2.937803 3.964543 18 H 4.870835 4.658982 3.483464 2.139069 2.697001 19 H 4.603882 3.454000 2.149606 2.782752 4.229042 6 7 8 9 10 6 C 0.000000 7 H 4.876859 0.000000 8 H 2.183271 4.760486 0.000000 9 H 3.442265 2.434267 2.491569 0.000000 10 C 4.223925 1.080774 4.576709 2.642266 0.000000 11 C 3.674212 4.020226 5.301560 4.656017 2.939654 12 H 2.130958 5.610729 4.305430 5.011741 4.659147 13 H 1.088352 5.935013 2.458966 4.305997 5.310057 14 H 4.605815 3.730280 6.006988 4.931030 2.704201 15 S 4.964528 3.065188 5.588843 4.151741 2.627079 16 O 4.911280 3.415224 5.106957 3.829254 3.268597 17 O 4.865492 3.898120 6.014755 4.936751 3.121662 18 H 4.039834 5.099980 5.930673 5.609742 4.019835 19 H 4.927917 1.801858 5.562227 3.717959 1.081138 11 12 13 14 15 11 C 0.000000 12 H 2.634332 0.000000 13 H 4.571792 2.494728 0.000000 14 H 1.082170 3.716451 5.564504 0.000000 15 S 3.406098 5.007435 5.917769 3.187699 0.000000 16 O 4.405735 5.417556 5.761520 4.409631 1.412980 17 O 2.536316 4.307800 5.768450 2.352127 1.418246 18 H 1.081561 2.429882 4.759632 1.800579 4.164970 19 H 2.711181 4.933149 6.011014 2.098604 2.711540 16 17 18 19 16 O 0.000000 17 O 2.615928 0.000000 18 H 5.154296 3.043166 0.000000 19 H 3.727957 2.896313 3.736410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567463 0.7627839 0.6572194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2307127826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101477982886E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129849 -0.000166957 -0.000324343 2 6 -0.000040313 0.000073730 -0.000023138 3 6 -0.000493088 0.000306303 0.000381177 4 6 -0.000745597 0.000296019 0.000447911 5 6 -0.000721737 0.000086739 0.000368609 6 6 -0.000213914 -0.000139355 -0.000085337 7 1 -0.000077731 0.000063548 0.000111124 8 1 0.000048718 -0.000024074 -0.000058014 9 1 0.000015417 0.000008924 -0.000010907 10 6 -0.000867751 0.000589484 0.000961114 11 6 -0.001169654 0.000544553 0.000810016 12 1 -0.000088830 0.000005855 0.000052617 13 1 -0.000006722 -0.000026613 -0.000020872 14 1 -0.000081413 0.000046476 0.000033350 15 16 0.001792746 -0.000853137 -0.001842053 16 8 0.000346304 -0.000534471 -0.000416623 17 8 0.002391062 -0.000374203 -0.000570959 18 1 -0.000146094 0.000039566 0.000132728 19 1 -0.000071251 0.000057615 0.000053599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391062 RMS 0.000603582 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005743963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18852 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547552 -1.180987 -0.236366 2 6 0 -1.477666 -1.392961 0.555535 3 6 0 -0.569251 -0.303916 0.946961 4 6 0 -0.868405 1.050366 0.419233 5 6 0 -2.041325 1.190869 -0.456709 6 6 0 -2.835774 0.146467 -0.762669 7 1 0 0.732976 -1.552612 2.094478 8 1 0 -3.225147 -1.987559 -0.514949 9 1 0 -1.244336 -2.384578 0.943422 10 6 0 0.501637 -0.563106 1.726763 11 6 0 -0.092432 2.119279 0.679845 12 1 0 -2.236108 2.189373 -0.849657 13 1 0 -3.704800 0.252082 -1.409354 14 1 0 0.785526 2.093581 1.311909 15 16 0 2.102010 -0.298741 -0.367395 16 8 0 1.805706 -1.426115 -1.164868 17 8 0 1.948296 1.103217 -0.506148 18 1 0 -0.271875 3.097901 0.255948 19 1 0 1.145176 0.200826 2.140141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347848 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868498 2.521830 1.483937 0.000000 5 C 2.435265 2.831701 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874510 2.466672 1.347419 7 H 4.041386 2.698291 2.138185 3.485163 4.661758 8 H 1.089634 2.133816 3.467797 3.956757 3.392231 9 H 2.130470 1.090047 2.187443 3.494988 3.921655 10 C 3.678751 2.445011 1.349842 2.487959 3.782940 11 C 4.214120 3.777587 2.484066 1.346338 2.439648 12 H 3.439833 3.922107 3.496103 2.185871 1.090578 13 H 2.183760 3.395155 3.961442 3.467871 2.134480 14 H 4.922332 4.224940 2.777877 2.149570 3.454559 15 S 4.734338 3.855282 2.977112 3.355926 4.403877 16 O 4.457921 3.706942 3.370397 3.974066 4.706351 17 O 5.050051 4.369816 3.229488 2.965287 3.990889 18 H 4.871340 4.659563 3.484005 2.138904 2.697332 19 H 4.603632 3.454046 2.148884 2.781680 4.228191 6 7 8 9 10 6 C 0.000000 7 H 4.877103 0.000000 8 H 2.183356 4.760781 0.000000 9 H 3.442326 2.434515 2.491603 0.000000 10 C 4.223634 1.080673 4.576381 2.641932 0.000000 11 C 3.674066 4.020606 5.301656 4.656295 2.940093 12 H 2.130876 5.611225 4.305461 5.011963 4.659327 13 H 1.088376 5.935286 2.458865 4.305974 5.309790 14 H 4.605316 3.729598 6.006548 4.930521 2.703828 15 S 4.973547 3.083386 5.590392 4.155357 2.648883 16 O 4.917125 3.433670 5.103636 3.829660 3.287387 17 O 4.885540 3.910715 6.026399 4.945591 3.139323 18 H 4.040065 5.100705 5.931105 5.610337 4.020521 19 H 4.927192 1.801815 5.562217 3.718362 1.081025 11 12 13 14 15 11 C 0.000000 12 H 2.634319 0.000000 13 H 4.571693 2.494678 0.000000 14 H 1.082116 3.716424 5.564118 0.000000 15 S 3.429156 5.024197 5.925211 3.205682 0.000000 16 O 4.424445 5.432069 5.765569 4.423059 1.412350 17 O 2.569735 4.336700 5.787720 2.374487 1.417168 18 H 1.081475 2.430225 4.759925 1.800502 4.190592 19 H 2.710092 4.932169 6.010308 2.097103 2.729988 16 17 18 19 16 O 0.000000 17 O 2.617587 0.000000 18 H 5.177044 3.080376 0.000000 19 H 3.742502 2.908979 3.735138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500177 0.7584035 0.6541106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8321643354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104364062200E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126528 -0.000153324 -0.000302917 2 6 -0.000027041 0.000074095 -0.000030984 3 6 -0.000459082 0.000291431 0.000342136 4 6 -0.000703748 0.000275372 0.000410168 5 6 -0.000698910 0.000080887 0.000360681 6 6 -0.000217139 -0.000125828 -0.000057350 7 1 -0.000065534 0.000058275 0.000093272 8 1 0.000047694 -0.000021319 -0.000054001 9 1 0.000016352 0.000009267 -0.000011590 10 6 -0.000762934 0.000552903 0.000821616 11 6 -0.001054702 0.000488963 0.000689278 12 1 -0.000086477 0.000004490 0.000052674 13 1 -0.000009085 -0.000024303 -0.000015757 14 1 -0.000075538 0.000043955 0.000031502 15 16 0.001654021 -0.000817828 -0.001589846 16 8 0.000315349 -0.000459087 -0.000413160 17 8 0.002194752 -0.000368185 -0.000485684 18 1 -0.000128628 0.000034976 0.000110041 19 1 -0.000065880 0.000055259 0.000049920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194752 RMS 0.000547001 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574803 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45424 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546054 -1.182823 -0.239789 2 6 0 -1.477983 -1.392190 0.555056 3 6 0 -0.574229 -0.300586 0.950943 4 6 0 -0.876309 1.053815 0.423913 5 6 0 -2.049436 1.191940 -0.452505 6 6 0 -2.838507 0.144994 -0.763264 7 1 0 0.724884 -1.544985 2.106318 8 1 0 -3.219374 -1.991456 -0.522650 9 1 0 -1.242011 -2.383664 0.941741 10 6 0 0.492935 -0.556729 1.735908 11 6 0 -0.104592 2.124620 0.687515 12 1 0 -2.248109 2.190842 -0.842465 13 1 0 -3.706659 0.248666 -1.411473 14 1 0 0.776372 2.098671 1.315297 15 16 0 2.109104 -0.302371 -0.373962 16 8 0 1.808392 -1.429918 -1.168529 17 8 0 1.967055 1.100096 -0.510126 18 1 0 -0.289253 3.104621 0.269282 19 1 0 1.137012 0.208595 2.145601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868990 2.522330 1.484391 0.000000 5 C 2.435443 2.831866 2.524587 1.470855 0.000000 6 C 1.456934 2.439658 2.874719 2.466894 1.347331 7 H 4.041586 2.698589 2.138016 3.485408 4.662101 8 H 1.089613 2.133780 3.468042 3.957223 3.392299 9 H 2.130390 1.090060 2.187518 3.495447 3.921837 10 C 3.678427 2.444774 1.349302 2.487974 3.782942 11 C 4.214239 3.777790 2.484266 1.345978 2.439663 12 H 3.440001 3.922280 3.496484 2.185950 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.921891 4.224475 2.777284 2.148870 3.454342 15 S 4.739588 3.862379 2.992600 3.374691 4.419569 16 O 4.459240 3.711122 3.382962 3.989038 4.719075 17 O 5.064875 4.383422 3.248808 2.993207 4.017954 18 H 4.871805 4.660049 3.484438 2.138773 2.697697 19 H 4.603380 3.454062 2.148213 2.780659 4.227360 6 7 8 9 10 6 C 0.000000 7 H 4.877324 0.000000 8 H 2.183432 4.761091 0.000000 9 H 3.442377 2.434810 2.491633 0.000000 10 C 4.223361 1.080580 4.576108 2.641672 0.000000 11 C 3.673958 4.020825 5.301741 4.656499 2.940375 12 H 2.130806 5.611632 4.305492 5.012159 4.659450 13 H 1.088398 5.935538 2.458780 4.305957 5.309543 14 H 4.604847 3.728886 6.006095 4.929984 2.703405 15 S 4.983026 3.100313 5.591762 4.158465 2.669879 16 O 4.923237 3.451355 5.100090 3.829860 3.305849 17 O 4.906091 3.922400 6.037955 4.954050 3.156386 18 H 4.040326 5.101177 5.931507 5.610813 4.020982 19 H 4.926489 1.801787 5.562184 3.718715 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.082073 3.716439 5.563754 0.000000 15 S 3.452169 5.041916 5.933226 3.224093 0.000000 16 O 4.442876 5.447148 5.769961 4.436823 1.411781 17 O 2.603020 4.366667 5.807615 2.397300 1.416204 18 H 1.081397 2.430656 4.760260 1.800456 4.215860 19 H 2.709012 4.931215 6.009620 2.095674 2.748499 16 17 18 19 16 O 0.000000 17 O 2.619091 0.000000 18 H 5.198986 3.117134 0.000000 19 H 3.757517 2.921751 3.733868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436468 0.7540103 0.6509358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4377063911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106978905034E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119565 -0.000139017 -0.000278285 2 6 -0.000012806 0.000072859 -0.000040934 3 6 -0.000422182 0.000274813 0.000301380 4 6 -0.000659220 0.000255419 0.000370893 5 6 -0.000671771 0.000074384 0.000347939 6 6 -0.000220407 -0.000112812 -0.000029853 7 1 -0.000054970 0.000053196 0.000077795 8 1 0.000045848 -0.000018477 -0.000049401 9 1 0.000017393 0.000009482 -0.000012693 10 6 -0.000669294 0.000515086 0.000699147 11 6 -0.000952844 0.000441591 0.000583651 12 1 -0.000083354 0.000002912 0.000051763 13 1 -0.000011422 -0.000022110 -0.000010812 14 1 -0.000069966 0.000041638 0.000028837 15 16 0.001521753 -0.000780139 -0.001361518 16 8 0.000286260 -0.000390980 -0.000405720 17 8 0.002012054 -0.000361335 -0.000409473 18 1 -0.000113962 0.000031074 0.000091234 19 1 -0.000060674 0.000052415 0.000046049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012054 RMS 0.000495169 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556418 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71996 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544518 -1.184661 -0.243237 2 6 0 -1.478132 -1.391358 0.554398 3 6 0 -0.579261 -0.297112 0.954784 4 6 0 -0.884469 1.057329 0.428560 5 6 0 -2.057990 1.193050 -0.448039 6 6 0 -2.841581 0.143517 -0.763574 7 1 0 0.717389 -1.537266 2.117208 8 1 0 -3.213395 -1.995426 -0.530428 9 1 0 -1.239281 -2.382696 0.939695 10 6 0 0.484529 -0.550184 1.744497 11 6 0 -0.116723 2.129975 0.694677 12 1 0 -2.260842 2.192358 -0.834773 13 1 0 -3.709044 0.245235 -1.413048 14 1 0 0.766917 2.104062 1.318627 15 16 0 2.116303 -0.306212 -0.380152 16 8 0 1.811083 -1.433485 -1.172476 17 8 0 1.986035 1.096770 -0.513813 18 1 0 -0.306320 3.111112 0.281532 19 1 0 1.128650 0.216611 2.151143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869423 2.522764 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467088 1.347256 7 H 4.041789 2.698884 2.137876 3.485599 4.662386 8 H 1.089594 2.133748 3.468254 3.957633 3.392364 9 H 2.130319 1.090071 2.187582 3.495843 3.921996 10 C 3.678148 2.444575 1.348830 2.487960 3.782920 11 C 4.214342 3.777949 2.484421 1.345668 2.439702 12 H 3.440151 3.922429 3.496811 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468319 2.134379 14 H 4.921455 4.224009 2.776728 2.148244 3.454150 15 S 4.744858 3.869223 3.008023 3.393802 4.435890 16 O 4.460567 3.715212 3.395633 4.004181 4.732148 17 O 5.079768 4.396852 3.268092 3.021492 4.045706 18 H 4.872225 4.660455 3.484789 2.138668 2.698070 19 H 4.603127 3.454051 2.147591 2.779702 4.226565 6 7 8 9 10 6 C 0.000000 7 H 4.877520 0.000000 8 H 2.183502 4.761401 0.000000 9 H 3.442418 2.435127 2.491659 0.000000 10 C 4.223109 1.080494 4.575877 2.641463 0.000000 11 C 3.673876 4.020944 5.301810 4.656649 2.940558 12 H 2.130745 5.611964 4.305521 5.012329 4.659531 13 H 1.088418 5.935766 2.458708 4.305943 5.309315 14 H 4.604407 3.728197 6.005639 4.929445 2.702985 15 S 4.992984 3.115968 5.593005 4.160977 2.690045 16 O 4.929647 3.468279 5.096408 3.829751 3.323958 17 O 4.927165 3.933176 6.049464 4.962059 3.172844 18 H 4.040596 5.101480 5.931871 5.611197 4.021293 19 H 4.925815 1.801769 5.562129 3.719019 1.080846 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571599 2.494590 0.000000 14 H 1.082038 3.716485 5.563409 0.000000 15 S 3.475151 5.060527 5.941855 3.242856 0.000000 16 O 4.461048 5.462724 5.774753 4.450856 1.411270 17 O 2.636201 4.397647 5.828178 2.420480 1.415342 18 H 1.081326 2.431132 4.760608 1.800432 4.240876 19 H 2.707990 4.930306 6.008956 2.094374 2.766994 16 17 18 19 16 O 0.000000 17 O 2.620427 0.000000 18 H 5.220239 3.153575 0.000000 19 H 3.772927 2.934583 3.732655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376495 0.7496128 0.6476976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0478831542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109347423711E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109838 -0.000124576 -0.000252094 2 6 0.000001610 0.000070486 -0.000051932 3 6 -0.000384206 0.000257301 0.000260616 4 6 -0.000613735 0.000236323 0.000331549 5 6 -0.000641614 0.000067642 0.000331811 6 6 -0.000223592 -0.000100754 -0.000003674 7 1 -0.000045932 0.000048491 0.000064546 8 1 0.000043363 -0.000015688 -0.000044528 9 1 0.000018454 0.000009646 -0.000014076 10 6 -0.000586494 0.000477808 0.000592539 11 6 -0.000862620 0.000400575 0.000492390 12 1 -0.000079659 0.000001246 0.000050135 13 1 -0.000013668 -0.000020088 -0.000006147 14 1 -0.000064735 0.000039423 0.000025778 15 16 0.001397093 -0.000740566 -0.001159098 16 8 0.000259574 -0.000330834 -0.000394478 17 8 0.001843686 -0.000353424 -0.000341263 18 1 -0.000101594 0.000027677 0.000075806 19 1 -0.000055768 0.000049309 0.000042120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843686 RMS 0.000448195 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668056 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98568 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542979 -1.186484 -0.246659 2 6 0 -1.478085 -1.390476 0.553514 3 6 0 -0.584297 -0.293514 0.958420 4 6 0 -0.892842 1.060897 0.433120 5 6 0 -2.066959 1.194187 -0.443346 6 6 0 -2.845027 0.142045 -0.763556 7 1 0 0.710473 -1.529474 2.127173 8 1 0 -3.207291 -1.999432 -0.538174 9 1 0 -1.236092 -2.381689 0.937200 10 6 0 0.476421 -0.543492 1.752531 11 6 0 -0.128846 2.135362 0.701342 12 1 0 -2.274249 2.193893 -0.826659 13 1 0 -3.712016 0.241805 -1.413997 14 1 0 0.757204 2.109751 1.321830 15 16 0 2.123593 -0.310253 -0.385951 16 8 0 1.813776 -1.436813 -1.176691 17 8 0 2.005226 1.093237 -0.517184 18 1 0 -0.323171 3.117429 0.292799 19 1 0 1.120124 0.224851 2.156725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523140 1.485116 0.000000 5 C 2.435749 2.832135 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 4.041989 2.699168 2.137759 3.485751 4.662621 8 H 1.089576 2.133722 3.468437 3.957993 3.392426 9 H 2.130256 1.090082 2.187639 3.496186 3.922134 10 C 3.677904 2.444405 1.348415 2.487929 3.782881 11 C 4.214428 3.778072 2.484545 1.345402 2.439755 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.921030 4.223555 2.776216 2.147685 3.453984 15 S 4.750166 3.875765 3.023290 3.413181 4.452792 16 O 4.461944 3.719154 3.408311 4.019431 4.745531 17 O 5.094751 4.410065 3.287265 3.050068 4.074105 18 H 4.872600 4.660794 3.485078 2.138583 2.698438 19 H 4.602874 3.454020 2.147018 2.778816 4.225811 6 7 8 9 10 6 C 0.000000 7 H 4.877691 0.000000 8 H 2.183565 4.761703 0.000000 9 H 3.442452 2.435452 2.491681 0.000000 10 C 4.222874 1.080416 4.575678 2.641294 0.000000 11 C 3.673809 4.021005 5.301863 4.656756 2.940681 12 H 2.130692 5.612233 4.305550 5.012476 4.659580 13 H 1.088438 5.935969 2.458649 4.305931 5.309105 14 H 4.603995 3.727563 6.005183 4.928916 2.702599 15 S 5.003433 3.130368 5.594178 4.162819 2.709369 16 O 4.936387 3.484448 5.092677 3.829233 3.341688 17 O 4.948779 3.943048 6.060972 4.969556 3.188688 18 H 4.040860 5.101672 5.932195 5.611504 4.021505 19 H 4.925171 1.801761 5.562053 3.719280 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571578 2.494551 0.000000 14 H 1.082010 3.716556 5.563084 0.000000 15 S 3.498102 5.079959 5.951132 3.261895 0.000000 16 O 4.478976 5.478732 5.780004 4.465095 1.410813 17 O 2.669287 4.429573 5.849450 2.443938 1.414573 18 H 1.081260 2.431628 4.760949 1.800424 4.265718 19 H 2.707050 4.929450 6.008321 2.093230 2.785406 16 17 18 19 16 O 0.000000 17 O 2.621595 0.000000 18 H 5.240903 3.189804 0.000000 19 H 3.788659 2.947420 3.731531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320405 0.7452191 0.6443992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6632413319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111493820144E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098298 -0.000110452 -0.000225743 2 6 0.000015428 0.000067404 -0.000062974 3 6 -0.000346654 0.000239531 0.000221296 4 6 -0.000568646 0.000218206 0.000293386 5 6 -0.000609618 0.000061003 0.000313687 6 6 -0.000226386 -0.000089937 0.000020457 7 1 -0.000038260 0.000044236 0.000053296 8 1 0.000040440 -0.000013054 -0.000039660 9 1 0.000019425 0.000009837 -0.000015577 10 6 -0.000513743 0.000442047 0.000500241 11 6 -0.000782391 0.000364460 0.000414053 12 1 -0.000075588 -0.000000400 0.000048032 13 1 -0.000015731 -0.000018267 -0.000001854 14 1 -0.000059834 0.000037242 0.000022567 15 16 0.001280664 -0.000699641 -0.000982587 16 8 0.000235537 -0.000278519 -0.000379843 17 8 0.001689340 -0.000344438 -0.000280202 18 1 -0.000091058 0.000024658 0.000063205 19 1 -0.000051222 0.000046084 0.000038221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689340 RMS 0.000405912 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888606 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25140 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541474 -1.188280 -0.250014 2 6 0 -1.477821 -1.389551 0.552370 3 6 0 -0.589291 -0.289811 0.961801 4 6 0 -0.901386 1.064511 0.437550 5 6 0 -2.076318 1.195338 -0.438459 6 6 0 -2.848869 0.140586 -0.763175 7 1 0 0.704120 -1.521624 2.136246 8 1 0 -3.201142 -2.003443 -0.545797 9 1 0 -1.232404 -2.380656 0.934187 10 6 0 0.468610 -0.536673 1.760012 11 6 0 -0.140969 2.140787 0.707518 12 1 0 -2.288272 2.195423 -0.818192 13 1 0 -3.715625 0.238387 -1.414255 14 1 0 0.747273 2.115722 1.324846 15 16 0 2.130957 -0.314480 -0.391360 16 8 0 1.816472 -1.439906 -1.181146 17 8 0 2.024613 1.089502 -0.520213 18 1 0 -0.339876 3.123609 0.303177 19 1 0 1.111468 0.233291 2.162303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485406 0.000000 5 C 2.435882 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 4.042181 2.699439 2.137661 3.485872 4.662813 8 H 1.089560 2.133698 3.468594 3.958307 3.392485 9 H 2.130201 1.090092 2.187690 3.496483 3.922255 10 C 3.677689 2.444257 1.348050 2.487888 3.782830 11 C 4.214497 3.778166 2.484645 1.345172 2.439819 12 H 3.440405 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.920617 4.223115 2.775751 2.147188 3.453841 15 S 4.755536 3.881969 3.038323 3.432756 4.470228 16 O 4.463409 3.722899 3.420912 4.034729 4.759193 17 O 5.109838 4.423028 3.306262 3.078864 4.103111 18 H 4.872930 4.661076 3.485316 2.138512 2.698793 19 H 4.602621 3.453972 2.146491 2.777999 4.225101 6 7 8 9 10 6 C 0.000000 7 H 4.877839 0.000000 8 H 2.183623 4.761992 0.000000 9 H 3.442478 2.435776 2.491701 0.000000 10 C 4.222655 1.080344 4.575505 2.641156 0.000000 11 C 3.673754 4.021031 5.301896 4.656829 2.940770 12 H 2.130645 5.612446 4.305578 5.012603 4.659601 13 H 1.088456 5.936147 2.458600 4.305920 5.308909 14 H 4.603611 3.726998 6.004732 4.928402 2.702262 15 S 5.014379 3.143542 5.595331 4.163935 2.727851 16 O 4.943487 3.499870 5.088977 3.828223 3.359014 17 O 4.970945 3.952019 6.072518 4.976488 3.203907 18 H 4.041111 5.101789 5.932475 5.611747 4.021652 19 H 4.924559 1.801760 5.561959 3.719505 1.080717 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571566 2.494517 0.000000 14 H 1.081987 3.716652 5.562780 0.000000 15 S 3.521011 5.100136 5.961082 3.281132 0.000000 16 O 4.496664 5.495114 5.785767 4.479472 1.410406 17 O 2.702270 4.462379 5.871459 2.467583 1.413887 18 H 1.081200 2.432128 4.761277 1.800427 4.290437 19 H 2.706204 4.928645 6.007713 2.092251 2.803678 16 17 18 19 16 O 0.000000 17 O 2.622606 0.000000 18 H 5.261057 3.225890 0.000000 19 H 3.804639 2.960207 3.730507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268321 0.7408363 0.6410445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2843132512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113440728513E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085873 -0.000096984 -0.000200319 2 6 0.000027943 0.000063963 -0.000073232 3 6 -0.000310681 0.000221990 0.000184536 4 6 -0.000524951 0.000201108 0.000257349 5 6 -0.000576810 0.000054705 0.000294793 6 6 -0.000228389 -0.000080468 0.000041972 7 1 -0.000031778 0.000040430 0.000043785 8 1 0.000037268 -0.000010635 -0.000034998 9 1 0.000020206 0.000010109 -0.000017059 10 6 -0.000450032 0.000408235 0.000420595 11 6 -0.000710543 0.000332157 0.000346876 12 1 -0.000071314 -0.000001957 0.000045679 13 1 -0.000017527 -0.000016659 0.000002008 14 1 -0.000055230 0.000035064 0.000019334 15 16 0.001172748 -0.000657864 -0.000830567 16 8 0.000214153 -0.000233450 -0.000362445 17 8 0.001548078 -0.000334494 -0.000225619 18 1 -0.000081965 0.000021930 0.000052897 19 1 -0.000047050 0.000042820 0.000034415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548078 RMS 0.000367987 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209638 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51712 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540031 -1.190040 -0.253268 2 6 0 -1.477328 -1.388590 0.550938 3 6 0 -0.594211 -0.286021 0.964885 4 6 0 -0.910066 1.068161 0.441813 5 6 0 -2.086042 1.196496 -0.433401 6 6 0 -2.853125 0.139146 -0.762407 7 1 0 0.698308 -1.513725 2.144457 8 1 0 -3.195011 -2.007433 -0.553227 9 1 0 -1.228191 -2.379602 0.930608 10 6 0 0.461094 -0.529746 1.766944 11 6 0 -0.153088 2.146251 0.713210 12 1 0 -2.302860 2.196930 -0.809423 13 1 0 -3.719907 0.234990 -1.413773 14 1 0 0.737176 2.121947 1.327616 15 16 0 2.138383 -0.318875 -0.396386 16 8 0 1.819174 -1.442770 -1.185812 17 8 0 2.044177 1.085573 -0.522872 18 1 0 -0.356481 3.129680 0.312743 19 1 0 1.102712 0.241913 2.167837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523751 1.485657 0.000000 5 C 2.436002 2.832336 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875239 2.467528 1.347089 7 H 4.042363 2.699695 2.137581 3.485971 4.662966 8 H 1.089544 2.133678 3.468730 3.958580 3.392541 9 H 2.130151 1.090103 2.187736 3.496740 3.922360 10 C 3.677499 2.444128 1.347727 2.487841 3.782767 11 C 4.214547 3.778232 2.484728 1.344972 2.439890 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962252 3.468801 2.134277 14 H 4.920217 4.222692 2.775333 2.146746 3.453723 15 S 4.760984 3.887812 3.053065 3.452462 4.488150 16 O 4.464995 3.726414 3.433364 4.050023 4.773108 17 O 5.125043 4.435713 3.325024 3.107809 4.132678 18 H 4.873217 4.661309 3.485515 2.138452 2.699132 19 H 4.602370 3.453912 2.146008 2.777250 4.224431 6 7 8 9 10 6 C 0.000000 7 H 4.877962 0.000000 8 H 2.183677 4.762267 0.000000 9 H 3.442500 2.436097 2.491718 0.000000 10 C 4.222450 1.080278 4.575354 2.641043 0.000000 11 C 3.673706 4.021040 5.301910 4.656871 2.940838 12 H 2.130604 5.612609 4.305606 5.012710 4.659600 13 H 1.088473 5.936297 2.458560 4.305910 5.308724 14 H 4.603255 3.726506 6.004286 4.927902 2.701981 15 S 5.025824 3.155529 5.596510 4.164292 2.745499 16 O 4.950970 3.514551 5.085377 3.826659 3.375909 17 O 4.993663 3.960095 6.084136 4.982814 3.218488 18 H 4.041346 5.101859 5.932714 5.611936 4.021756 19 H 4.923976 1.801763 5.561850 3.719702 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634863 0.000000 13 H 4.571561 2.494487 0.000000 14 H 1.081968 3.716770 5.562500 0.000000 15 S 3.543852 5.120988 5.971717 3.300481 0.000000 16 O 4.514108 5.511828 5.792086 4.493912 1.410045 17 O 2.735126 4.495994 5.894223 2.491311 1.413275 18 H 1.081146 2.432627 4.761588 1.800438 4.315060 19 H 2.705453 4.927889 6.007131 2.091439 2.821761 16 17 18 19 16 O 0.000000 17 O 2.623477 0.000000 18 H 5.280761 3.261868 0.000000 19 H 3.820790 2.972883 3.729586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220344 0.7364707 0.6376378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9115997418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115208749445E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073344 -0.000084390 -0.000176570 2 6 0.000038621 0.000060423 -0.000082124 3 6 -0.000277060 0.000205012 0.000151062 4 6 -0.000483316 0.000185035 0.000224062 5 6 -0.000544019 0.000048890 0.000276087 6 6 -0.000229258 -0.000072326 0.000060559 7 1 -0.000026316 0.000037036 0.000035756 8 1 0.000034019 -0.000008451 -0.000030685 9 1 0.000020718 0.000010493 -0.000018410 10 6 -0.000394325 0.000376471 0.000352031 11 6 -0.000645645 0.000302877 0.000289086 12 1 -0.000066976 -0.000003391 0.000043262 13 1 -0.000018975 -0.000015265 0.000005395 14 1 -0.000050871 0.000032870 0.000016115 15 16 0.001073365 -0.000615734 -0.000700775 16 8 0.000195290 -0.000194800 -0.000343018 17 8 0.001418631 -0.000323754 -0.000176981 18 1 -0.000073990 0.000019435 0.000044404 19 1 -0.000043236 0.000039568 0.000030745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418631 RMS 0.000334003 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622952 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78284 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538677 -1.191755 -0.256400 2 6 0 -1.476605 -1.387595 0.549204 3 6 0 -0.599029 -0.282158 0.967646 4 6 0 -0.918853 1.071836 0.445883 5 6 0 -2.096111 1.197653 -0.428188 6 6 0 -2.857807 0.137729 -0.761235 7 1 0 0.693016 -1.505788 2.151839 8 1 0 -3.188953 -2.011382 -0.560418 9 1 0 -1.223449 -2.378530 0.926435 10 6 0 0.453869 -0.522726 1.773331 11 6 0 -0.165192 2.151745 0.718417 12 1 0 -2.317971 2.198401 -0.800384 13 1 0 -3.724884 0.231620 -1.412520 14 1 0 0.726971 2.128392 1.330072 15 16 0 2.145860 -0.323421 -0.401041 16 8 0 1.821885 -1.445413 -1.190658 17 8 0 2.063896 1.081459 -0.525135 18 1 0 -0.373006 3.135656 0.321555 19 1 0 1.093887 0.250691 2.173283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870693 2.523997 1.485875 0.000000 5 C 2.436113 2.832417 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875311 2.467637 1.347048 7 H 4.042532 2.699937 2.137514 3.486051 4.663084 8 H 1.089530 2.133661 3.468848 3.958818 3.392594 9 H 2.130108 1.090112 2.187779 3.496961 3.922451 10 C 3.677327 2.444016 1.347441 2.487792 3.782695 11 C 4.214581 3.778275 2.484796 1.344798 2.439968 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468925 2.134252 14 H 4.919830 4.222282 2.774956 2.146355 3.453628 15 S 4.766530 3.893287 3.067478 3.472245 4.506519 16 O 4.466730 3.729678 3.445615 4.065274 4.787258 17 O 5.140369 4.448098 3.343503 3.136839 4.162758 18 H 4.873463 4.661496 3.485680 2.138400 2.699455 19 H 4.602122 3.453845 2.145566 2.776564 4.223798 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762526 0.000000 9 H 3.442516 2.436418 2.491734 0.000000 10 C 4.222253 1.080218 4.575220 2.640954 0.000000 11 C 3.673664 4.021040 5.301903 4.656884 2.940896 12 H 2.130569 5.612725 4.305632 5.012802 4.659575 13 H 1.088490 5.936420 2.458528 4.305900 5.308546 14 H 4.602928 3.726087 6.003845 4.927415 2.701757 15 S 5.037765 3.166377 5.597754 4.163882 2.762327 16 O 4.958856 3.528495 5.081931 3.824506 3.392352 17 O 5.016924 3.967285 6.095846 4.988508 3.232421 18 H 4.041563 5.101896 5.932911 5.612074 4.021832 19 H 4.923418 1.801771 5.561728 3.719877 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081953 3.716910 5.562245 0.000000 15 S 3.566593 5.142455 5.983042 3.319847 0.000000 16 O 4.531289 5.528842 5.798992 4.508325 1.409724 17 O 2.767809 4.530351 5.917740 2.515001 1.412729 18 H 1.081095 2.433122 4.761883 1.800454 4.339590 19 H 2.704795 4.927174 6.006571 2.090787 2.839611 16 17 18 19 16 O 0.000000 17 O 2.624227 0.000000 18 H 5.300049 3.297742 0.000000 19 H 3.837036 2.985390 3.728765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176548 0.7321273 0.6341841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5455545562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816260092E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061294 -0.000072764 -0.000154933 2 6 0.000047153 0.000056959 -0.000089324 3 6 -0.000246258 0.000188781 0.000121249 4 6 -0.000444120 0.000169944 0.000193835 5 6 -0.000511866 0.000043610 0.000258234 6 6 -0.000228751 -0.000065401 0.000076122 7 1 -0.000021724 0.000034001 0.000028987 8 1 0.000030824 -0.000006499 -0.000026792 9 1 0.000020913 0.000011000 -0.000019560 10 6 -0.000345630 0.000346691 0.000293101 11 6 -0.000586466 0.000276045 0.000239011 12 1 -0.000062677 -0.000004699 0.000040919 13 1 -0.000020034 -0.000014068 0.000008308 14 1 -0.000046719 0.000030663 0.000012928 15 16 0.000982328 -0.000573729 -0.000590578 16 8 0.000178730 -0.000161659 -0.000322291 17 8 0.001299642 -0.000312374 -0.000133813 18 1 -0.000066890 0.000017138 0.000037341 19 1 -0.000039748 0.000036362 0.000027256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299642 RMS 0.000303515 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142976 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04856 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537430 -1.193420 -0.259398 2 6 0 -1.475656 -1.386568 0.547161 3 6 0 -0.603731 -0.278237 0.970066 4 6 0 -0.927720 1.075528 0.449742 5 6 0 -2.106507 1.198803 -0.422824 6 6 0 -2.862918 0.136338 -0.759650 7 1 0 0.688220 -1.497826 2.158423 8 1 0 -3.183009 -2.015274 -0.567345 9 1 0 -1.218188 -2.377440 0.921658 10 6 0 0.446929 -0.515633 1.779180 11 6 0 -0.177256 2.157256 0.723130 12 1 0 -2.333574 2.199830 -0.791086 13 1 0 -3.730566 0.228281 -1.410480 14 1 0 0.716728 2.135018 1.332139 15 16 0 2.153380 -0.328097 -0.405341 16 8 0 1.824611 -1.447842 -1.195655 17 8 0 2.083739 1.077171 -0.526977 18 1 0 -0.389454 3.141541 0.329654 19 1 0 1.085022 0.259602 2.178603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870919 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.042689 2.700167 2.137458 3.486116 4.663169 8 H 1.089517 2.133647 3.468948 3.959022 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347186 2.487742 3.782611 11 C 4.214596 3.778293 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497832 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134231 14 H 4.919455 4.221884 2.774619 2.146008 3.453556 15 S 4.772189 3.898401 3.081541 3.492064 4.525303 16 O 4.468637 3.732684 3.457625 4.080448 4.801634 17 O 5.155811 4.460166 3.361661 3.165891 4.193304 18 H 4.873671 4.661643 3.485818 2.138354 2.699763 19 H 4.601878 3.453773 2.145162 2.775936 4.223195 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183775 4.762769 0.000000 9 H 3.442530 2.436739 2.491750 0.000000 10 C 4.222063 1.080162 4.575101 2.640887 0.000000 11 C 3.673626 4.021038 5.301876 4.656868 2.940950 12 H 2.130538 5.612798 4.305659 5.012881 4.659528 13 H 1.088506 5.936512 2.458503 4.305890 5.308371 14 H 4.602627 3.725737 6.003408 4.926933 2.701590 15 S 5.050197 3.176138 5.599095 4.162716 2.778359 16 O 4.967158 3.541712 5.078683 3.821752 3.408323 17 O 5.040707 3.973596 6.107658 4.993556 3.245695 18 H 4.041764 5.101912 5.933068 5.612167 4.021888 19 H 4.922881 1.801781 5.561598 3.720037 1.080597 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571569 2.494441 0.000000 14 H 1.081940 3.717072 5.562016 0.000000 15 S 3.589191 5.164491 5.995055 3.339122 0.000000 16 O 4.548180 5.546141 5.806508 4.522613 1.409438 17 O 2.800259 4.565388 5.941997 2.538517 1.412240 18 H 1.081049 2.433614 4.762160 1.800473 4.364013 19 H 2.704226 4.926492 6.006028 2.090293 2.857192 16 17 18 19 16 O 0.000000 17 O 2.624875 0.000000 18 H 5.318937 3.333485 0.000000 19 H 3.853307 2.997669 3.728037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136984 0.7278100 0.6306883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1865751860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118279423803E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050092 -0.000062137 -0.000135567 2 6 0.000053447 0.000053663 -0.000094748 3 6 -0.000218457 0.000173387 0.000095159 4 6 -0.000407521 0.000155775 0.000166712 5 6 -0.000480757 0.000038862 0.000241638 6 6 -0.000226777 -0.000059528 0.000088771 7 1 -0.000017874 0.000031273 0.000023281 8 1 0.000027774 -0.000004755 -0.000023342 9 1 0.000020781 0.000011619 -0.000020481 10 6 -0.000303077 0.000318768 0.000242578 11 6 -0.000532009 0.000251254 0.000195229 12 1 -0.000058484 -0.000005897 0.000038739 13 1 -0.000020692 -0.000013048 0.000010777 14 1 -0.000042749 0.000028446 0.000009775 15 16 0.000899264 -0.000532294 -0.000497284 16 8 0.000164241 -0.000133159 -0.000300924 17 8 0.001189825 -0.000300463 -0.000095660 18 1 -0.000060469 0.000015010 0.000031389 19 1 -0.000036557 0.000033225 0.000023956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189825 RMS 0.000276095 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786158 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31428 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536307 -1.195032 -0.262256 2 6 0 -1.474495 -1.385510 0.544810 3 6 0 -0.608308 -0.274271 0.972139 4 6 0 -0.936646 1.079228 0.453378 5 6 0 -2.117220 1.199946 -0.417306 6 6 0 -2.868459 0.134972 -0.757649 7 1 0 0.683893 -1.489852 2.164242 8 1 0 -3.177208 -2.019096 -0.573998 9 1 0 -1.212429 -2.376326 0.916279 10 6 0 0.440266 -0.508485 1.784501 11 6 0 -0.189250 2.162770 0.727328 12 1 0 -2.349646 2.201212 -0.781522 13 1 0 -3.736951 0.224976 -1.407648 14 1 0 0.706525 2.141779 1.333726 15 16 0 2.160942 -0.332883 -0.409304 16 8 0 1.827362 -1.450063 -1.200776 17 8 0 2.103674 1.072723 -0.528374 18 1 0 -0.405810 3.147334 0.337058 19 1 0 1.076142 0.268618 2.183761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524396 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439549 2.875400 2.467814 1.346983 7 H 4.042833 2.700386 2.137412 3.486169 4.663222 8 H 1.089504 2.133634 3.469035 3.959196 3.392692 9 H 2.130036 1.090131 2.187857 3.497312 3.922604 10 C 3.677030 2.443832 1.346958 2.487691 3.782516 11 C 4.214592 3.778288 2.484896 1.344512 2.440141 12 H 3.440778 3.922961 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469131 2.134215 14 H 4.919088 4.221493 2.774316 2.145703 3.453506 15 S 4.777977 3.903173 3.095249 3.511884 4.544480 16 O 4.470734 3.735438 3.469371 4.095519 4.816233 17 O 5.171359 4.471904 3.379464 3.194906 4.224271 18 H 4.873842 4.661751 3.485931 2.138312 2.700057 19 H 4.601636 3.453701 2.144791 2.775361 4.222616 6 7 8 9 10 6 C 0.000000 7 H 4.878187 0.000000 8 H 2.183819 4.762999 0.000000 9 H 3.442541 2.437065 2.491765 0.000000 10 C 4.221875 1.080110 4.574996 2.640842 0.000000 11 C 3.673592 4.021038 5.301825 4.656822 2.941004 12 H 2.130512 5.612828 4.305685 5.012948 4.659457 13 H 1.088521 5.936572 2.458484 4.305882 5.308194 14 H 4.602351 3.725454 6.002972 4.926451 2.701479 15 S 5.063113 3.184869 5.600561 4.160825 2.793625 16 O 4.975886 3.554215 5.075665 3.818405 3.423811 17 O 5.064983 3.979038 6.119571 4.997950 3.258302 18 H 4.041948 5.101916 5.933184 5.612215 4.021933 19 H 4.922360 1.801792 5.561462 3.720188 1.080572 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571581 2.494426 0.000000 14 H 1.081930 3.717255 5.561811 0.000000 15 S 3.611595 5.187060 6.007748 3.358189 0.000000 16 O 4.564742 5.563720 5.814648 4.536662 1.409182 17 O 2.832400 4.601046 5.966967 2.561703 1.411803 18 H 1.081006 2.434105 4.762423 1.800494 4.388301 19 H 2.703743 4.925834 6.005496 2.089954 2.874471 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 5.337420 3.369049 0.000000 19 H 3.869533 3.009665 3.727398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101690 0.7235215 0.6271556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8350024810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119612343657E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039914 -0.000052456 -0.000118446 2 6 0.000057587 0.000050560 -0.000098501 3 6 -0.000193621 0.000158843 0.000072641 4 6 -0.000373498 0.000142450 0.000142544 5 6 -0.000450925 0.000034612 0.000226472 6 6 -0.000223411 -0.000054538 0.000098797 7 1 -0.000014661 0.000028807 0.000018481 8 1 0.000024923 -0.000003192 -0.000020323 9 1 0.000020339 0.000012330 -0.000021164 10 6 -0.000265911 0.000292561 0.000199363 11 6 -0.000481502 0.000228198 0.000156565 12 1 -0.000054432 -0.000007013 0.000036773 13 1 -0.000020964 -0.000012182 0.000012846 14 1 -0.000038944 0.000026237 0.000006646 15 16 0.000823684 -0.000491820 -0.000418350 16 8 0.000151595 -0.000108500 -0.000279468 17 8 0.001088054 -0.000288112 -0.000062063 18 1 -0.000054592 0.000013038 0.000026306 19 1 -0.000033634 0.000030178 0.000020881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088054 RMS 0.000251350 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008569209 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.58000 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535319 -1.196586 -0.264976 2 6 0 -1.473138 -1.384421 0.542156 3 6 0 -0.612758 -0.270271 0.973864 4 6 0 -0.945613 1.082925 0.456783 5 6 0 -2.128243 1.201078 -0.411624 6 6 0 -2.874428 0.133635 -0.755228 7 1 0 0.680006 -1.481877 2.169329 8 1 0 -3.171574 -2.022839 -0.580382 9 1 0 -1.206205 -2.375185 0.910308 10 6 0 0.433868 -0.501299 1.789306 11 6 0 -0.201135 2.168265 0.730983 12 1 0 -2.366176 2.202548 -0.771670 13 1 0 -3.744037 0.221706 -1.404022 14 1 0 0.696449 2.148627 1.334733 15 16 0 2.168545 -0.337762 -0.412948 16 8 0 1.830146 -1.452081 -1.205997 17 8 0 2.123664 1.068127 -0.529302 18 1 0 -0.422045 3.153026 0.343770 19 1 0 1.067268 0.277711 2.188731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467884 1.346956 7 H 4.042963 2.700597 2.137374 3.486211 4.663243 8 H 1.089493 2.133624 3.469108 3.959341 3.392737 9 H 2.130007 1.090139 2.187894 3.497445 3.922667 10 C 3.676897 2.443760 1.346754 2.487641 3.782406 11 C 4.214567 3.778257 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498027 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469217 2.134201 14 H 4.918724 4.221103 2.774043 2.145433 3.453476 15 S 4.783912 3.907631 3.108609 3.531680 4.564035 16 O 4.473040 3.737955 3.480840 4.110466 4.831058 17 O 5.186995 4.483303 3.396884 3.223824 4.255612 18 H 4.873975 4.661822 3.486023 2.138274 2.700339 19 H 4.601397 3.453629 2.144452 2.774834 4.222054 6 7 8 9 10 6 C 0.000000 7 H 4.878209 0.000000 8 H 2.183861 4.763215 0.000000 9 H 3.442551 2.437402 2.491782 0.000000 10 C 4.221685 1.080062 4.574901 2.640819 0.000000 11 C 3.673560 4.021043 5.301749 4.656744 2.941063 12 H 2.130491 5.612815 4.305712 5.013005 4.659360 13 H 1.088535 5.936597 2.458471 4.305874 5.308010 14 H 4.602096 3.725236 6.002532 4.925962 2.701425 15 S 5.076510 3.192632 5.602178 4.158250 2.808162 16 O 4.985049 3.566025 5.072905 3.814485 3.438811 17 O 5.089719 3.983627 6.131576 5.001690 3.270238 18 H 4.042116 5.101913 5.933258 5.612218 4.021972 19 H 4.921851 1.801804 5.561321 3.720336 1.080552 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.081922 3.717460 5.561629 0.000000 15 S 3.633749 5.210140 6.021118 3.376919 0.000000 16 O 4.580928 5.581584 5.823426 4.550349 1.408953 17 O 2.864142 4.637275 5.992618 2.584386 1.411410 18 H 1.080967 2.434597 4.762672 1.800515 4.412412 19 H 2.703344 4.925191 6.004969 2.089772 2.891427 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 5.355479 3.404364 0.000000 19 H 3.885658 3.021330 3.726845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070700 0.7192631 0.6235910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4911298128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120827310757E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030790 -0.000043655 -0.000103406 2 6 0.000059773 0.000047631 -0.000100792 3 6 -0.000171590 0.000145135 0.000053411 4 6 -0.000341944 0.000129909 0.000121039 5 6 -0.000422465 0.000030815 0.000212784 6 6 -0.000218819 -0.000050261 0.000106558 7 1 -0.000011995 0.000026565 0.000014455 8 1 0.000022289 -0.000001782 -0.000017701 9 1 0.000019624 0.000013105 -0.000021639 10 6 -0.000233486 0.000267937 0.000162506 11 6 -0.000434356 0.000206644 0.000122070 12 1 -0.000050528 -0.000008083 0.000035036 13 1 -0.000020892 -0.000011449 0.000014580 14 1 -0.000035315 0.000024049 0.000003548 15 16 0.000754994 -0.000452640 -0.000351512 16 8 0.000140599 -0.000086997 -0.000258335 17 8 0.000993430 -0.000275376 -0.000032561 18 1 -0.000049153 0.000011208 0.000021910 19 1 -0.000030955 0.000027244 0.000018048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993430 RMS 0.000228939 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009517533 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84572 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534478 -1.198082 -0.267561 2 6 0 -1.471605 -1.383301 0.539203 3 6 0 -0.617081 -0.266250 0.975242 4 6 0 -0.954603 1.086611 0.459949 5 6 0 -2.139572 1.202200 -0.405761 6 6 0 -2.880824 0.132327 -0.752385 7 1 0 0.676526 -1.473918 2.173719 8 1 0 -3.166124 -2.026495 -0.586508 9 1 0 -1.199549 -2.374012 0.903754 10 6 0 0.427721 -0.494096 1.793610 11 6 0 -0.212864 2.173720 0.734055 12 1 0 -2.383159 2.203840 -0.761496 13 1 0 -3.751820 0.218475 -1.399597 14 1 0 0.686593 2.155512 1.335044 15 16 0 2.176195 -0.342714 -0.416287 16 8 0 1.832977 -1.453894 -1.211300 17 8 0 2.143669 1.063398 -0.529738 18 1 0 -0.438117 3.158605 0.349772 19 1 0 1.058416 0.286852 2.193488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524686 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 4.043078 2.700801 2.137342 3.486244 4.663232 8 H 1.089482 2.133616 3.469171 3.959460 3.392779 9 H 2.129982 1.090147 2.187931 3.497552 3.922724 10 C 3.676771 2.443699 1.346571 2.487591 3.782281 11 C 4.214519 3.778200 2.484957 1.344291 2.440335 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.918357 4.220709 2.773798 2.145196 3.453464 15 S 4.790011 3.911806 3.121633 3.551430 4.583962 16 O 4.475572 3.740255 3.492027 4.125269 4.846119 17 O 5.202700 4.494350 3.413894 3.252586 4.287282 18 H 4.874069 4.661855 3.486097 2.138237 2.700611 19 H 4.601161 3.453561 2.144140 2.774350 4.221503 6 7 8 9 10 6 C 0.000000 7 H 4.878202 0.000000 8 H 2.183901 4.763418 0.000000 9 H 3.442560 2.437753 2.491800 0.000000 10 C 4.221489 1.080018 4.574815 2.640821 0.000000 11 C 3.673526 4.021059 5.301644 4.656631 2.941131 12 H 2.130474 5.612759 4.305739 5.013055 4.659235 13 H 1.088548 5.936584 2.458463 4.305868 5.307814 14 H 4.601859 3.725083 6.002081 4.925458 2.701430 15 S 5.090389 3.199494 5.603968 4.155037 2.822007 16 O 4.994659 3.577169 5.070428 3.810025 3.453324 17 O 5.114880 3.987375 6.143660 5.004777 3.281496 18 H 4.042267 5.101910 5.933288 5.612176 4.022011 19 H 4.921348 1.801816 5.561177 3.720486 1.080536 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.081917 3.717687 5.561464 0.000000 15 S 3.655588 5.233719 6.035162 3.395174 0.000000 16 O 4.596679 5.599745 5.832857 4.563538 1.408746 17 O 2.895382 4.674024 6.018915 2.606376 1.411056 18 H 1.080930 2.435094 4.762907 1.800536 4.436294 19 H 2.703030 4.924552 6.004440 2.089754 2.908042 16 17 18 19 16 O 0.000000 17 O 2.626369 0.000000 18 H 5.373077 3.439339 0.000000 19 H 3.901631 3.032615 3.726374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044057 0.7150356 0.6199991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1552232944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121935099908E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022637 -0.000035617 -0.000090227 2 6 0.000060291 0.000044838 -0.000101896 3 6 -0.000152117 0.000132194 0.000037087 4 6 -0.000312683 0.000118113 0.000101877 5 6 -0.000395377 0.000027438 0.000200507 6 6 -0.000213251 -0.000046600 0.000112465 7 1 -0.000009799 0.000024511 0.000011091 8 1 0.000019871 -0.000000501 -0.000015431 9 1 0.000018676 0.000013930 -0.000021939 10 6 -0.000205263 0.000244800 0.000131196 11 6 -0.000390153 0.000186411 0.000090998 12 1 -0.000046771 -0.000009128 0.000033541 13 1 -0.000020521 -0.000010829 0.000016048 14 1 -0.000031885 0.000021900 0.000000486 15 16 0.000692593 -0.000414991 -0.000294775 16 8 0.000131077 -0.000068106 -0.000237850 17 8 0.000905257 -0.000262304 -0.000006704 18 1 -0.000044079 0.000009509 0.000018060 19 1 -0.000028504 0.000024435 0.000015467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905257 RMS 0.000208581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010657562 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11144 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533797 -1.199516 -0.270015 2 6 0 -1.469916 -1.382152 0.535954 3 6 0 -0.621282 -0.262219 0.976278 4 6 0 -0.963599 1.090273 0.462870 5 6 0 -2.151206 1.203311 -0.399696 6 6 0 -2.887648 0.131052 -0.749112 7 1 0 0.673415 -1.465990 2.177449 8 1 0 -3.160877 -2.030054 -0.592392 9 1 0 -1.192497 -2.372804 0.896625 10 6 0 0.421807 -0.486895 1.797430 11 6 0 -0.224386 2.179109 0.736493 12 1 0 -2.400594 2.205091 -0.750958 13 1 0 -3.760301 0.215288 -1.394361 14 1 0 0.677061 2.162381 1.334532 15 16 0 2.183895 -0.347721 -0.419337 16 8 0 1.835867 -1.455499 -1.216671 17 8 0 2.163648 1.058550 -0.529655 18 1 0 -0.453973 3.164053 0.355032 19 1 0 1.049597 0.296011 2.198018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486609 0.000000 5 C 2.436548 2.832705 2.526213 1.472144 0.000000 6 C 1.457791 2.439497 2.875422 2.467989 1.346914 7 H 4.043179 2.701001 2.137315 3.486270 4.663188 8 H 1.089472 2.133609 3.469222 3.959551 3.392818 9 H 2.129962 1.090154 2.187967 3.497634 3.922775 10 C 3.676649 2.443650 1.346404 2.487541 3.782136 11 C 4.214444 3.778114 2.484976 1.344198 2.440439 12 H 3.440987 3.923088 3.498130 2.186584 1.090478 13 H 2.184065 3.394672 3.962497 3.469358 2.134182 14 H 4.917980 4.220303 2.773577 2.144989 3.453470 15 S 4.796297 3.915733 3.134337 3.571111 4.604257 16 O 4.478353 3.742363 3.502930 4.139906 4.861426 17 O 5.218453 4.505035 3.430466 3.281126 4.319237 18 H 4.874123 4.661851 3.486155 2.138202 2.700875 19 H 4.600924 3.453497 2.143854 2.773906 4.220954 6 7 8 9 10 6 C 0.000000 7 H 4.878163 0.000000 8 H 2.183939 4.763610 0.000000 9 H 3.442569 2.438125 2.491820 0.000000 10 C 4.221283 1.079975 4.574736 2.640848 0.000000 11 C 3.673490 4.021087 5.301505 4.656478 2.941212 12 H 2.130461 5.612658 4.305766 5.013097 4.659079 13 H 1.088561 5.936528 2.458460 4.305863 5.307600 14 H 4.601633 3.724996 6.001609 4.924928 2.701499 15 S 5.104755 3.205522 5.605959 4.151234 2.835204 16 O 5.004733 3.587681 5.068262 3.805057 3.467357 17 O 5.140428 3.990301 6.155807 5.007212 3.292072 18 H 4.042401 5.101911 5.933269 5.612087 4.022054 19 H 4.920843 1.801828 5.561030 3.720643 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.636108 0.000000 13 H 4.571633 2.494411 0.000000 14 H 1.081913 3.717936 5.561314 0.000000 15 S 3.677041 5.257790 6.049886 3.412802 0.000000 16 O 4.611927 5.618221 5.842962 4.576082 1.408559 17 O 2.926002 4.711245 6.045823 2.627467 1.410736 18 H 1.080896 2.435601 4.763129 1.800556 4.459882 19 H 2.702803 4.923907 6.003901 2.089911 2.924307 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 5.390165 3.473867 0.000000 19 H 3.917411 3.043481 3.725987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021823 0.7108391 0.6163847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8275487780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122945274349E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015348 -0.000028256 -0.000078657 2 6 0.000059415 0.000042140 -0.000102088 3 6 -0.000134920 0.000119968 0.000023269 4 6 -0.000285542 0.000107048 0.000084718 5 6 -0.000369614 0.000024449 0.000189560 6 6 -0.000206989 -0.000043458 0.000116926 7 1 -0.000008008 0.000022619 0.000008293 8 1 0.000017647 0.000000671 -0.000013464 9 1 0.000017542 0.000014792 -0.000022110 10 6 -0.000180771 0.000223050 0.000104710 11 6 -0.000348594 0.000167349 0.000062768 12 1 -0.000043147 -0.000010177 0.000032268 13 1 -0.000019893 -0.000010313 0.000017316 14 1 -0.000028686 0.000019795 -0.000002547 15 16 0.000635891 -0.000379051 -0.000246443 16 8 0.000122874 -0.000051377 -0.000218236 17 8 0.000823040 -0.000248955 0.000015922 18 1 -0.000039324 0.000007941 0.000014653 19 1 -0.000026270 0.000021764 0.000013141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823040 RMS 0.000190049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012020955 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37716 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533290 -1.200884 -0.272341 2 6 0 -1.468092 -1.380977 0.532411 3 6 0 -0.625364 -0.258194 0.976972 4 6 0 -0.972580 1.093900 0.465532 5 6 0 -2.163145 1.204410 -0.393406 6 6 0 -2.894907 0.129812 -0.745395 7 1 0 0.670633 -1.458110 2.180556 8 1 0 -3.155854 -2.033507 -0.598045 9 1 0 -1.185083 -2.371561 0.888918 10 6 0 0.416106 -0.479718 1.800784 11 6 0 -0.235639 2.184403 0.738235 12 1 0 -2.418480 2.206303 -0.740008 13 1 0 -3.769489 0.212155 -1.388292 14 1 0 0.667961 2.169179 1.333056 15 16 0 2.191654 -0.352765 -0.422106 16 8 0 1.838834 -1.456889 -1.222096 17 8 0 2.183552 1.053601 -0.529026 18 1 0 -0.469549 3.169347 0.359501 19 1 0 1.040815 0.305158 2.202312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871639 2.524881 1.486704 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 4.043265 2.701199 2.137292 3.486289 4.663109 8 H 1.089463 2.133604 3.469265 3.959616 3.392853 9 H 2.129946 1.090160 2.188003 3.497690 3.922822 10 C 3.676529 2.443612 1.346253 2.487493 3.781970 11 C 4.214337 3.777994 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498147 2.186640 1.090467 13 H 2.184082 3.394643 3.962478 3.469415 2.134176 14 H 4.917584 4.219877 2.773377 2.144807 3.453492 15 S 4.802794 3.919447 3.146737 3.590700 4.624922 16 O 4.481410 3.744305 3.513551 4.154355 4.876995 17 O 5.234232 4.515343 3.446570 3.309372 4.351427 18 H 4.874134 4.661806 3.486200 2.138168 2.701133 19 H 4.600685 3.453439 2.143589 2.773496 4.220399 6 7 8 9 10 6 C 0.000000 7 H 4.878090 0.000000 8 H 2.183976 4.763791 0.000000 9 H 3.442578 2.438524 2.491843 0.000000 10 C 4.221062 1.079936 4.574663 2.640904 0.000000 11 C 3.673447 4.021134 5.301327 4.656281 2.941313 12 H 2.130453 5.612507 4.305794 5.013134 4.658886 13 H 1.088573 5.936425 2.458462 4.305860 5.307363 14 H 4.601413 3.724981 6.001106 4.924362 2.701639 15 S 5.119619 3.210786 5.608181 4.146887 2.847794 16 O 5.015293 3.597602 5.066442 3.799615 3.480923 17 O 5.166328 3.992424 6.168002 5.008992 3.301961 18 H 4.042516 5.101922 5.933197 5.611946 4.022109 19 H 4.920329 1.801838 5.560880 3.720813 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.636376 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.081913 3.718211 5.561172 0.000000 15 S 3.698022 5.282351 6.065302 3.429641 0.000000 16 O 4.626592 5.637030 5.853770 4.587823 1.408388 17 O 2.955867 4.748888 6.073308 2.647429 1.410447 18 H 1.080864 2.436126 4.763337 1.800576 4.483100 19 H 2.702669 4.923243 6.003342 2.090263 2.940215 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 5.406676 3.507821 0.000000 19 H 3.932965 3.053886 3.725685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004090 0.7066734 0.6127526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084048810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866470394E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008790 -0.000021477 -0.000068446 2 6 0.000057407 0.000039500 -0.000101645 3 6 -0.000119744 0.000108412 0.000011608 4 6 -0.000260337 0.000096731 0.000069249 5 6 -0.000345113 0.000021836 0.000179854 6 6 -0.000200305 -0.000040788 0.000120299 7 1 -0.000006571 0.000020865 0.000005988 8 1 0.000015602 0.000001742 -0.000011765 9 1 0.000016261 0.000015687 -0.000022199 10 6 -0.000159588 0.000202627 0.000082386 11 6 -0.000309487 0.000149316 0.000036923 12 1 -0.000039640 -0.000011243 0.000031210 13 1 -0.000019047 -0.000009892 0.000018454 14 1 -0.000025773 0.000017746 -0.000005550 15 16 0.000584341 -0.000344979 -0.000205115 16 8 0.000115868 -0.000036437 -0.000199630 17 8 0.000746430 -0.000235378 0.000035707 18 1 -0.000034852 0.000006498 0.000011608 19 1 -0.000024242 0.000019233 0.000011064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746430 RMS 0.000173172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013641734 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64287 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532976 -1.202185 -0.274542 2 6 0 -1.466155 -1.379779 0.528570 3 6 0 -0.629331 -0.254190 0.977325 4 6 0 -0.981523 1.097477 0.467921 5 6 0 -2.175390 1.205499 -0.386863 6 6 0 -2.902610 0.128614 -0.741215 7 1 0 0.668133 -1.450301 2.183078 8 1 0 -3.151082 -2.036842 -0.603480 9 1 0 -1.177340 -2.370285 0.880627 10 6 0 0.410597 -0.472590 1.803690 11 6 0 -0.246554 2.189571 0.739207 12 1 0 -2.436817 2.207482 -0.728596 13 1 0 -3.779400 0.209087 -1.381353 14 1 0 0.659410 2.175844 1.330463 15 16 0 2.199478 -0.357827 -0.424601 16 8 0 1.841895 -1.458053 -1.227567 17 8 0 2.203332 1.048571 -0.527818 18 1 0 -0.484766 3.174463 0.363113 19 1 0 1.032071 0.314256 2.206366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871707 2.524945 1.486788 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 4.043334 2.701399 2.137272 3.486302 4.662991 8 H 1.089453 2.133600 3.469297 3.959652 3.392885 9 H 2.129935 1.090165 2.188041 3.497720 3.922864 10 C 3.676408 2.443587 1.346115 2.487446 3.781776 11 C 4.214192 3.777837 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498142 2.186696 1.090456 13 H 2.184101 3.394615 3.962440 3.469462 2.134173 14 H 4.917158 4.219421 2.773197 2.144648 3.453530 15 S 4.809530 3.922982 3.158845 3.610163 4.645953 16 O 4.484776 3.746110 3.523889 4.168585 4.892839 17 O 5.250015 4.525259 3.462170 3.337243 4.383799 18 H 4.874096 4.661719 3.486232 2.138135 2.701387 19 H 4.600440 3.453387 2.143344 2.773118 4.219828 6 7 8 9 10 6 C 0.000000 7 H 4.877978 0.000000 8 H 2.184012 4.763963 0.000000 9 H 3.442590 2.438959 2.491870 0.000000 10 C 4.220820 1.079898 4.574594 2.640991 0.000000 11 C 3.673394 4.021204 5.301100 4.656034 2.941440 12 H 2.130449 5.612302 4.305823 5.013165 4.658650 13 H 1.088584 5.936269 2.458469 4.305861 5.307095 14 H 4.601194 3.725044 6.000559 4.923747 2.701861 15 S 5.134995 3.215355 5.610667 4.142041 2.859816 16 O 5.026368 3.606975 5.065008 3.793735 3.494034 17 O 5.192543 3.993764 6.180230 5.010113 3.311157 18 H 4.042611 5.101949 5.933064 5.611747 4.022179 19 H 4.919797 1.801848 5.560725 3.721000 1.080511 11 12 13 14 15 11 C 0.000000 12 H 2.636668 0.000000 13 H 4.571662 2.494434 0.000000 14 H 1.081916 3.718514 5.561035 0.000000 15 S 3.718435 5.307396 6.081427 3.445511 0.000000 16 O 4.640580 5.656191 5.865319 4.598586 1.408232 17 O 2.984824 4.786895 6.101339 2.666017 1.410186 18 H 1.080834 2.436675 4.763531 1.800595 4.505855 19 H 2.702636 4.922548 6.002752 2.090834 2.955761 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 5.422528 3.541051 0.000000 19 H 3.948264 3.063794 3.725473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990988 0.7025390 0.6091080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1981598922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706644580E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002845 -0.000015206 -0.000059371 2 6 0.000054487 0.000036886 -0.000100804 3 6 -0.000106332 0.000097472 0.000001746 4 6 -0.000236925 0.000087234 0.000055210 5 6 -0.000321809 0.000019600 0.000171330 6 6 -0.000193431 -0.000038565 0.000122876 7 1 -0.000005433 0.000019229 0.000004103 8 1 0.000013701 0.000002726 -0.000010287 9 1 0.000014862 0.000016621 -0.000022243 10 6 -0.000141346 0.000183469 0.000063658 11 6 -0.000272722 0.000132172 0.000013103 12 1 -0.000036233 -0.000012337 0.000030359 13 1 -0.000018010 -0.000009563 0.000019526 14 1 -0.000023203 0.000015749 -0.000008543 15 16 0.000537460 -0.000312884 -0.000169611 16 8 0.000109945 -0.000023013 -0.000182134 17 8 0.000675194 -0.000221619 0.000052996 18 1 -0.000030638 0.000005176 0.000008865 19 1 -0.000022412 0.000016853 0.000009220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675194 RMS 0.000157818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015570114 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90858 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532876 -1.203412 -0.276614 2 6 0 -1.464125 -1.378566 0.524427 3 6 0 -0.633185 -0.250228 0.977334 4 6 0 -0.990400 1.100986 0.470014 5 6 0 -2.187936 1.206575 -0.380041 6 6 0 -2.910769 0.127465 -0.736544 7 1 0 0.665870 -1.442589 2.185052 8 1 0 -3.146594 -2.040047 -0.608702 9 1 0 -1.169302 -2.368982 0.871736 10 6 0 0.405257 -0.465539 1.806166 11 6 0 -0.257051 2.194575 0.739322 12 1 0 -2.455598 2.208629 -0.716666 13 1 0 -3.790055 0.206100 -1.373497 14 1 0 0.651535 2.182311 1.326585 15 16 0 2.207372 -0.362885 -0.426823 16 8 0 1.845073 -1.458975 -1.233072 17 8 0 2.222929 1.043484 -0.525997 18 1 0 -0.499532 3.179367 0.365785 19 1 0 1.023361 0.323268 2.210179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871748 2.524986 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 4.043387 2.701602 2.137254 3.486310 4.662830 8 H 1.089444 2.133598 3.469320 3.959657 3.392914 9 H 2.129928 1.090169 2.188079 3.497723 3.922904 10 C 3.676282 2.443576 1.345988 2.487400 3.781549 11 C 4.214003 3.777637 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.916690 4.218924 2.773036 2.144511 3.453582 15 S 4.816534 3.926369 3.170665 3.629460 4.667347 16 O 4.488492 3.747807 3.533939 4.182559 4.908969 17 O 5.265778 4.534764 3.477224 3.364643 4.416292 18 H 4.874004 4.661583 3.486255 2.138103 2.701642 19 H 4.600186 3.453344 2.143117 2.772770 4.219230 6 7 8 9 10 6 C 0.000000 7 H 4.877821 0.000000 8 H 2.184047 4.764126 0.000000 9 H 3.442604 2.439438 2.491903 0.000000 10 C 4.220551 1.079861 4.574528 2.641115 0.000000 11 C 3.673328 4.021304 5.300815 4.655726 2.941601 12 H 2.130450 5.612034 4.305853 5.013192 4.658363 13 H 1.088594 5.936052 2.458481 4.305864 5.306788 14 H 4.600968 3.725194 5.999952 4.923068 2.702177 15 S 5.150896 3.219298 5.613457 4.136738 2.871305 16 O 5.037991 3.615848 5.064012 3.787450 3.506700 17 O 5.219030 3.994344 6.192478 5.010570 3.319648 18 H 4.042685 5.101997 5.932861 5.611484 4.022273 19 H 4.919237 1.801855 5.560564 3.721211 1.080507 11 12 13 14 15 11 C 0.000000 12 H 2.636988 0.000000 13 H 4.571668 2.494458 0.000000 14 H 1.081923 3.718850 5.560897 0.000000 15 S 3.738165 5.332915 6.098284 3.460215 0.000000 16 O 4.653782 5.675717 5.877657 4.608181 1.408087 17 O 3.012697 4.825198 6.129882 2.682958 1.409948 18 H 1.080806 2.437258 4.763713 1.800614 4.528036 19 H 2.702715 4.921805 6.002119 2.091658 2.970937 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 5.437622 3.573383 0.000000 19 H 3.963278 3.073163 3.725358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982684 0.6984370 0.6054571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8972880149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473275789E-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002569 -0.000009376 -0.000051235 2 6 0.000050815 0.000034281 -0.000099776 3 6 -0.000094477 0.000087140 -0.000006592 4 6 -0.000215175 0.000078645 0.000042383 5 6 -0.000299613 0.000017752 0.000163916 6 6 -0.000186607 -0.000036772 0.000124942 7 1 -0.000004550 0.000017690 0.000002578 8 1 0.000011928 0.000003613 -0.000009006 9 1 0.000013371 0.000017593 -0.000022281 10 6 -0.000125711 0.000165537 0.000048003 11 6 -0.000238240 0.000115767 -0.000008982 12 1 -0.000032909 -0.000013467 0.000029703 13 1 -0.000016789 -0.000009325 0.000020587 14 1 -0.000021046 0.000013799 -0.000011546 15 16 0.000494843 -0.000282844 -0.000138992 16 8 0.000105013 -0.000010846 -0.000165781 17 8 0.000609158 -0.000207782 0.000068111 18 1 -0.000026676 0.000003974 0.000006375 19 1 -0.000020765 0.000014621 0.000007592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609158 RMS 0.000143894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017870008 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17429 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533018 -1.204561 -0.278552 2 6 0 -1.462028 -1.377344 0.519974 3 6 0 -0.636929 -0.246329 0.976991 4 6 0 -0.999174 1.104406 0.471785 5 6 0 -2.200776 1.207640 -0.372913 6 6 0 -2.919398 0.126373 -0.731352 7 1 0 0.663792 -1.435007 2.186517 8 1 0 -3.142432 -2.043103 -0.613711 9 1 0 -1.161005 -2.367660 0.862226 10 6 0 0.400065 -0.458600 1.808227 11 6 0 -0.267041 2.199373 0.738482 12 1 0 -2.474809 2.209748 -0.704166 13 1 0 -3.801480 0.203213 -1.364663 14 1 0 0.644470 2.188508 1.321244 15 16 0 2.215337 -0.367916 -0.428770 16 8 0 1.848387 -1.459635 -1.238602 17 8 0 2.242278 1.038370 -0.523524 18 1 0 -0.513741 3.184023 0.367421 19 1 0 1.014684 0.332148 2.213754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871762 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526240 1.472420 0.000000 6 C 1.457980 2.439449 2.875241 2.468066 1.346861 7 H 4.043422 2.701814 2.137237 3.486313 4.662619 8 H 1.089436 2.133597 3.469334 3.959631 3.392938 9 H 2.129928 1.090172 2.188120 3.497696 3.922940 10 C 3.676150 2.443578 1.345871 2.487355 3.781283 11 C 4.213760 3.777386 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498058 2.186811 1.090433 13 H 2.184139 3.394563 3.962300 3.469526 2.134173 14 H 4.916167 4.218373 2.772891 2.144393 3.453649 15 S 4.823838 3.929640 3.182195 3.648536 4.689088 16 O 4.492601 3.749427 3.543693 4.196229 4.925392 17 O 5.281496 4.543836 3.491680 3.391462 4.448827 18 H 4.873852 4.661394 3.486269 2.138070 2.701902 19 H 4.599918 3.453310 2.142905 2.772446 4.218591 6 7 8 9 10 6 C 0.000000 7 H 4.877614 0.000000 8 H 2.184082 4.764283 0.000000 9 H 3.442621 2.439973 2.491943 0.000000 10 C 4.220248 1.079827 4.574463 2.641281 0.000000 11 C 3.673246 4.021439 5.300462 4.655348 2.941803 12 H 2.130458 5.611693 4.305885 5.013215 4.658015 13 H 1.088603 5.935764 2.458498 4.305872 5.306431 14 H 4.600729 3.725444 5.999267 4.922306 2.702604 15 S 5.167338 3.222685 5.616595 4.131020 2.882289 16 O 5.050198 3.624267 5.063516 3.780797 3.518931 17 O 5.245744 3.994188 6.204733 5.010357 3.327421 18 H 4.042736 5.102072 5.932579 5.611147 4.022396 19 H 4.918637 1.801861 5.560394 3.721452 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637343 0.000000 13 H 4.571666 2.494493 0.000000 14 H 1.081935 3.719225 5.560752 0.000000 15 S 3.757080 5.358886 6.115895 3.473540 0.000000 16 O 4.666073 5.695614 5.890836 4.616403 1.407953 17 O 3.039288 4.863709 6.158897 2.697959 1.409732 18 H 1.080779 2.437888 4.763882 1.800634 4.549512 19 H 2.702920 4.920995 6.001427 2.092774 2.985730 16 17 18 19 16 O 0.000000 17 O 2.628025 0.000000 18 H 5.451836 3.604615 0.000000 19 H 3.977978 3.081952 3.725348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979388 0.6943699 0.6018074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6064080544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126173521915E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007530 -0.000003936 -0.000043861 2 6 0.000046525 0.000031662 -0.000098742 3 6 -0.000083989 0.000077405 -0.000013663 4 6 -0.000194965 0.000071101 0.000030598 5 6 -0.000278469 0.000016313 0.000157605 6 6 -0.000179989 -0.000035402 0.000126678 7 1 -0.000003881 0.000016231 0.000001361 8 1 0.000010257 0.000004409 -0.000007886 9 1 0.000011801 0.000018608 -0.000022335 10 6 -0.000112372 0.000148800 0.000034960 11 6 -0.000206044 0.000099925 -0.000029574 12 1 -0.000029653 -0.000014629 0.000029233 13 1 -0.000015386 -0.000009179 0.000021687 14 1 -0.000019380 0.000011881 -0.000014590 15 16 0.000456152 -0.000254928 -0.000112462 16 8 0.000100983 0.000000228 -0.000150610 17 8 0.000548190 -0.000193921 0.000081344 18 1 -0.000022955 0.000002889 0.000004096 19 1 -0.000019295 0.000012543 0.000006163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548190 RMS 0.000131334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020618409 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43998 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533431 -1.205625 -0.280348 2 6 0 -1.459887 -1.376126 0.515203 3 6 0 -0.640559 -0.242523 0.976289 4 6 0 -1.007804 1.107714 0.473204 5 6 0 -2.213893 1.208691 -0.365455 6 6 0 -2.928510 0.125351 -0.725602 7 1 0 0.661847 -1.427596 2.187507 8 1 0 -3.138646 -2.045993 -0.618502 9 1 0 -1.152491 -2.366330 0.852076 10 6 0 0.395000 -0.451814 1.809888 11 6 0 -0.276424 2.203916 0.736580 12 1 0 -2.494421 2.210844 -0.691046 13 1 0 -3.813700 0.200451 -1.354787 14 1 0 0.638353 2.194355 1.314257 15 16 0 2.223370 -0.372891 -0.430434 16 8 0 1.851860 -1.460012 -1.244147 17 8 0 2.261301 1.033262 -0.520362 18 1 0 -0.527269 3.188388 0.367909 19 1 0 1.006038 0.340843 2.217092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871745 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875150 2.468053 1.346852 7 H 4.043437 2.702038 2.137220 3.486311 4.662350 8 H 1.089427 2.133597 3.469337 3.959567 3.392959 9 H 2.129933 1.090174 2.188163 3.497636 3.922975 10 C 3.676007 2.443597 1.345761 2.487310 3.780968 11 C 4.213454 3.777075 2.484978 1.343853 2.441053 12 H 3.441286 3.923219 3.497973 2.186870 1.090420 13 H 2.184160 3.394538 3.962192 3.469543 2.134176 14 H 4.915572 4.217752 2.772763 2.144293 3.453733 15 S 4.831473 3.932823 3.193424 3.667321 4.711149 16 O 4.497155 3.751002 3.553134 4.209536 4.942107 17 O 5.297139 4.552449 3.505479 3.417567 4.481309 18 H 4.873630 4.661144 3.486275 2.138038 2.702170 19 H 4.599631 3.453287 2.142706 2.772146 4.217897 6 7 8 9 10 6 C 0.000000 7 H 4.877348 0.000000 8 H 2.184116 4.764436 0.000000 9 H 3.442643 2.440578 2.491992 0.000000 10 C 4.219899 1.079793 4.574399 2.641496 0.000000 11 C 3.673142 4.021619 5.300027 4.654887 2.942058 12 H 2.130471 5.611269 4.305920 5.013234 4.657592 13 H 1.088611 5.935394 2.458520 4.305884 5.306012 14 H 4.600469 3.725808 5.998485 4.921440 2.703162 15 S 5.184327 3.225581 5.620129 4.124933 2.892786 16 O 5.063023 3.632277 5.063591 3.773816 3.530727 17 O 5.272624 3.993324 6.216982 5.009470 3.334457 18 H 4.042761 5.102180 5.932203 5.610723 4.022556 19 H 4.917982 1.801865 5.560213 3.721733 1.080504 11 12 13 14 15 11 C 0.000000 12 H 2.637740 0.000000 13 H 4.571653 2.494540 0.000000 14 H 1.081952 3.719648 5.560596 0.000000 15 S 3.775027 5.385272 6.134278 3.485252 0.000000 16 O 4.677310 5.715877 5.904908 4.623032 1.407828 17 O 3.064373 4.902318 6.188334 2.710705 1.409537 18 H 1.080753 2.438578 4.764040 1.800654 4.570129 19 H 2.703269 4.920099 6.000658 2.094232 3.000118 16 17 18 19 16 O 0.000000 17 O 2.628292 0.000000 18 H 5.465034 3.634518 0.000000 19 H 3.992326 3.090111 3.725456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981336 0.6903425 0.5981683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3263121431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814332100E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012070 0.000001133 -0.000037098 2 6 0.000041680 0.000029035 -0.000097832 3 6 -0.000074700 0.000068286 -0.000019681 4 6 -0.000176189 0.000064769 0.000019712 5 6 -0.000258295 0.000015298 0.000152379 6 6 -0.000173724 -0.000034423 0.000128251 7 1 -0.000003384 0.000014836 0.000000404 8 1 0.000008675 0.000005100 -0.000006915 9 1 0.000010171 0.000019654 -0.000022424 10 6 -0.000101052 0.000133225 0.000024115 11 6 -0.000176174 0.000084456 -0.000048870 12 1 -0.000026447 -0.000015813 0.000028938 13 1 -0.000013792 -0.000009121 0.000022868 14 1 -0.000018285 0.000009972 -0.000017709 15 16 0.000421122 -0.000229150 -0.000089398 16 8 0.000097777 0.000010359 -0.000136623 17 8 0.000492152 -0.000180156 0.000092979 18 1 -0.000019479 0.000001916 0.000001999 19 1 -0.000017983 0.000010625 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492152 RMS 0.000120092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023908598 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70566 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534150 -1.206596 -0.281989 2 6 0 -1.457734 -1.374924 0.510110 3 6 0 -0.644072 -0.238841 0.975217 4 6 0 -1.016240 1.110882 0.474235 5 6 0 -2.227258 1.209728 -0.357647 6 6 0 -2.938111 0.124411 -0.719261 7 1 0 0.659983 -1.420403 2.188059 8 1 0 -3.135294 -2.048692 -0.623061 9 1 0 -1.143810 -2.365006 0.841271 10 6 0 0.390043 -0.445229 1.811162 11 6 0 -0.285091 2.208149 0.733505 12 1 0 -2.514385 2.211918 -0.677265 13 1 0 -3.826732 0.197841 -1.343801 14 1 0 0.633327 2.199763 1.305439 15 16 0 2.231464 -0.377779 -0.431807 16 8 0 1.855513 -1.460079 -1.249692 17 8 0 2.279907 1.028201 -0.516474 18 1 0 -0.539981 3.192413 0.367131 19 1 0 0.997426 0.349293 2.220193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871694 2.524963 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875035 2.468025 1.346844 7 H 4.043431 2.702278 2.137203 3.486305 4.662013 8 H 1.089417 2.133599 3.469329 3.959464 3.392974 9 H 2.129946 1.090174 2.188209 3.497540 3.923007 10 C 3.675849 2.443635 1.345658 2.487266 3.780593 11 C 4.213072 3.776694 2.484965 1.343799 2.441203 12 H 3.441347 3.923240 3.497855 2.186932 1.090405 13 H 2.184183 3.394514 3.962053 3.469548 2.134182 14 H 4.914887 4.217046 2.772649 2.144210 3.453834 15 S 4.839469 3.935948 3.204330 3.685730 4.733485 16 O 4.502204 3.752567 3.562242 4.222408 4.959096 17 O 5.312668 4.560575 3.518550 3.442808 4.513615 18 H 4.873330 4.660824 3.486274 2.138005 2.702452 19 H 4.599319 3.453277 2.142518 2.771866 4.217131 6 7 8 9 10 6 C 0.000000 7 H 4.877012 0.000000 8 H 2.184150 4.764585 0.000000 9 H 3.442670 2.441267 2.492053 0.000000 10 C 4.219496 1.079760 4.574334 2.641768 0.000000 11 C 3.673012 4.021851 5.299493 4.654328 2.942375 12 H 2.130492 5.610744 4.305957 5.013249 4.657081 13 H 1.088618 5.934927 2.458548 4.305902 5.305518 14 H 4.600181 3.726302 5.997582 4.920446 2.703873 15 S 5.201859 3.228052 5.624110 4.118528 2.902808 16 O 5.076495 3.639917 5.064315 3.766557 3.542083 17 O 5.299592 3.991781 6.229208 5.007910 3.340730 18 H 4.042760 5.102329 5.931720 5.610198 4.022762 19 H 4.917257 1.801867 5.560018 3.722061 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638189 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.081975 3.720128 5.560422 0.000000 15 S 3.791837 5.412011 6.153439 3.495109 0.000000 16 O 4.687340 5.736484 5.919921 4.627837 1.407710 17 O 3.087708 4.940878 6.218120 2.720873 1.409360 18 H 1.080729 2.439345 4.764187 1.800675 4.589715 19 H 2.703782 4.919091 5.999791 2.096087 3.014065 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 5.477061 3.662833 0.000000 19 H 4.006275 3.097583 3.725693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988782 0.6863622 0.5945520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0579867638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127402517080E-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016236 0.000005849 -0.000030803 2 6 0.000036372 0.000026414 -0.000097150 3 6 -0.000066509 0.000059783 -0.000024832 4 6 -0.000158702 0.000059832 0.000009646 5 6 -0.000239028 0.000014713 0.000148225 6 6 -0.000167894 -0.000033793 0.000129756 7 1 -0.000003033 0.000013493 -0.000000334 8 1 0.000007169 0.000005679 -0.000006065 9 1 0.000008488 0.000020718 -0.000022557 10 6 -0.000091470 0.000118789 0.000015092 11 6 -0.000148716 0.000069136 -0.000067046 12 1 -0.000023299 -0.000016992 0.000028810 13 1 -0.000012000 -0.000009142 0.000024158 14 1 -0.000017834 0.000008051 -0.000020937 15 16 0.000389555 -0.000205544 -0.000069245 16 8 0.000095311 0.000019636 -0.000123849 17 8 0.000440888 -0.000166536 0.000103280 18 1 -0.000016253 0.000001042 0.000000051 19 1 -0.000016809 0.000008872 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440888 RMS 0.000110136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027836745 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.97133 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535208 -1.207464 -0.283458 2 6 0 -1.455600 -1.373753 0.504694 3 6 0 -0.647462 -0.235318 0.973769 4 6 0 -1.024424 1.113880 0.474841 5 6 0 -2.240828 1.210749 -0.349476 6 6 0 -2.948199 0.123568 -0.712296 7 1 0 0.658149 -1.413485 2.188206 8 1 0 -3.132443 -2.051174 -0.627367 9 1 0 -1.135024 -2.363706 0.829804 10 6 0 0.385183 -0.438899 1.812059 11 6 0 -0.292929 2.212015 0.729151 12 1 0 -2.534628 2.212976 -0.662798 13 1 0 -3.840580 0.195415 -1.331646 14 1 0 0.629528 2.204638 1.294618 15 16 0 2.239602 -0.382543 -0.432878 16 8 0 1.859365 -1.459813 -1.255219 17 8 0 2.297991 1.023232 -0.511826 18 1 0 -0.551732 3.196045 0.364970 19 1 0 0.988861 0.357431 2.223054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871607 2.524900 1.487065 0.000000 5 C 2.436959 2.832991 2.526045 1.472590 0.000000 6 C 1.458119 2.439444 2.874892 2.467979 1.346838 7 H 4.043402 2.702541 2.137184 3.486293 4.661599 8 H 1.089408 2.133603 3.469308 3.959315 3.392984 9 H 2.129968 1.090171 2.188259 3.497404 3.923039 10 C 3.675672 2.443693 1.345560 2.487220 3.780146 11 C 4.212603 3.776230 2.484949 1.343748 2.441368 12 H 3.441411 3.923259 3.497698 2.186997 1.090389 13 H 2.184208 3.394490 3.961878 3.469541 2.134190 14 H 4.914094 4.216233 2.772550 2.144142 3.453955 15 S 4.847848 3.939042 3.214882 3.703660 4.756026 16 O 4.507800 3.754156 3.570988 4.234765 4.976329 17 O 5.328036 4.568183 3.530812 3.467011 4.545591 18 H 4.872938 4.660424 3.486267 2.137972 2.702754 19 H 4.598974 3.453281 2.142339 2.771602 4.216273 6 7 8 9 10 6 C 0.000000 7 H 4.876596 0.000000 8 H 2.184184 4.764734 0.000000 9 H 3.442703 2.442058 2.492129 0.000000 10 C 4.219025 1.079729 4.574267 2.642108 0.000000 11 C 3.672851 4.022144 5.298845 4.653652 2.942766 12 H 2.130520 5.610104 4.305997 5.013260 4.656464 13 H 1.088624 5.934348 2.458583 4.305927 5.304933 14 H 4.599857 3.726947 5.996531 4.919295 2.704762 15 S 5.219913 3.230157 5.628589 4.111869 2.912351 16 O 5.090631 3.647223 5.065772 3.759082 3.552981 17 O 5.326545 3.989592 6.241389 5.005688 3.346208 18 H 4.042730 5.102526 5.931114 5.609557 4.023021 19 H 4.916443 1.801868 5.559804 3.722448 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638700 0.000000 13 H 4.571585 2.494679 0.000000 14 H 1.082005 3.720677 5.560226 0.000000 15 S 3.807329 5.439012 6.173365 3.502868 0.000000 16 O 4.696000 5.757388 5.935907 4.630590 1.407600 17 O 3.109035 4.979206 6.248155 2.728136 1.409200 18 H 1.080705 2.440206 4.764327 1.800698 4.608080 19 H 2.704481 4.917943 5.998804 2.098401 3.027521 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 5.487752 3.689283 0.000000 19 H 4.019767 3.104300 3.726076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001973 0.6824392 0.5909732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8026087782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944777562E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020032 0.000010204 -0.000024871 2 6 0.000030628 0.000023808 -0.000096764 3 6 -0.000059278 0.000051940 -0.000029274 4 6 -0.000142382 0.000056466 0.000000333 5 6 -0.000220605 0.000014554 0.000145103 6 6 -0.000162583 -0.000033434 0.000131295 7 1 -0.000002791 0.000012191 -0.000000895 8 1 0.000005730 0.000006129 -0.000005317 9 1 0.000006774 0.000021760 -0.000022728 10 6 -0.000083379 0.000105467 0.000007549 11 6 -0.000123764 0.000053753 -0.000084245 12 1 -0.000020202 -0.000018129 0.000028822 13 1 -0.000010005 -0.000009225 0.000025577 14 1 -0.000018083 0.000006084 -0.000024290 15 16 0.000361279 -0.000184088 -0.000051583 16 8 0.000093521 0.000028150 -0.000112272 17 8 0.000394209 -0.000153179 0.000112505 18 1 -0.000013281 0.000000256 -0.000001773 19 1 -0.000015753 0.000007293 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394209 RMS 0.000101442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032494469 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23698 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536639 -1.208221 -0.284737 2 6 0 -1.453523 -1.372628 0.498965 3 6 0 -0.650719 -0.231994 0.971937 4 6 0 -1.032292 1.116675 0.474989 5 6 0 -2.254542 1.211752 -0.340943 6 6 0 -2.958754 0.122837 -0.704686 7 1 0 0.656299 -1.406903 2.187979 8 1 0 -3.130161 -2.053412 -0.631394 9 1 0 -1.126206 -2.362448 0.817687 10 6 0 0.380412 -0.432883 1.812587 11 6 0 -0.299831 2.215451 0.723422 12 1 0 -2.555050 2.214021 -0.647639 13 1 0 -3.855226 0.193207 -1.318280 14 1 0 0.627076 2.208882 1.281652 15 16 0 2.247760 -0.387143 -0.433635 16 8 0 1.863428 -1.459190 -1.260707 17 8 0 2.315432 1.018406 -0.506396 18 1 0 -0.562376 3.199230 0.361316 19 1 0 0.980366 0.365182 2.225663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467579 1.472835 0.000000 4 C 2.871478 2.524806 1.487099 0.000000 5 C 2.437008 2.833037 2.525927 1.472643 0.000000 6 C 1.458168 2.439449 2.874717 2.467915 1.346834 7 H 4.043347 2.702831 2.137163 3.486276 4.661094 8 H 1.089397 2.133610 3.469275 3.959115 3.392988 9 H 2.129999 1.090166 2.188313 3.497221 3.923069 10 C 3.675473 2.443776 1.345466 2.487173 3.779616 11 C 4.212033 3.775671 2.484928 1.343698 2.441551 12 H 3.441479 3.923278 3.497498 2.187065 1.090371 13 H 2.184236 3.394466 3.961661 3.469520 2.134202 14 H 4.913171 4.215294 2.772464 2.144089 3.454098 15 S 4.856626 3.942135 3.225041 3.720996 4.778680 16 O 4.513988 3.755809 3.579336 4.246518 4.993753 17 O 5.343182 4.575240 3.542177 3.489990 4.577053 18 H 4.872445 4.659934 3.486253 2.137938 2.703083 19 H 4.598590 3.453301 2.142168 2.771352 4.215302 6 7 8 9 10 6 C 0.000000 7 H 4.876087 0.000000 8 H 2.184219 4.764884 0.000000 9 H 3.442745 2.442968 2.492222 0.000000 10 C 4.218473 1.079698 4.574197 2.642526 0.000000 11 C 3.672655 4.022507 5.298063 4.652841 2.943243 12 H 2.130559 5.609330 4.306042 5.013266 4.655722 13 H 1.088629 5.933639 2.458623 4.305958 5.304239 14 H 4.599488 3.727759 5.995308 4.917958 2.705856 15 S 5.238448 3.231953 5.633613 4.105032 2.921403 16 O 5.105429 3.654221 5.068043 3.751467 3.563393 17 O 5.353354 3.986791 6.253493 5.002823 3.350854 18 H 4.042670 5.102777 5.930366 5.608782 4.023342 19 H 4.915521 1.801867 5.559568 3.722903 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639284 0.000000 13 H 4.571526 2.494776 0.000000 14 H 1.082044 3.721305 5.560002 0.000000 15 S 3.821322 5.466154 6.194017 3.508301 0.000000 16 O 4.703131 5.778518 5.952876 4.631080 1.407495 17 O 3.128094 5.017075 6.278307 2.732196 1.409057 18 H 1.080682 2.441183 4.764460 1.800723 4.625029 19 H 2.705388 4.916628 5.997671 2.101238 3.040419 16 17 18 19 16 O 0.000000 17 O 2.629025 0.000000 18 H 5.496941 3.713583 0.000000 19 H 4.032729 3.110185 3.726617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021114 0.6785872 0.5874496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5615051756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447688598E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023483 0.000014150 -0.000019173 2 6 0.000024498 0.000021239 -0.000096709 3 6 -0.000052912 0.000044794 -0.000033152 4 6 -0.000127072 0.000054790 -0.000008290 5 6 -0.000202983 0.000014795 0.000142962 6 6 -0.000157827 -0.000033214 0.000132904 7 1 -0.000002637 0.000010925 -0.000001311 8 1 0.000004358 0.000006440 -0.000004654 9 1 0.000005048 0.000022724 -0.000022921 10 6 -0.000076527 0.000093215 0.000001174 11 6 -0.000101419 0.000038126 -0.000100575 12 1 -0.000017181 -0.000019167 0.000028940 13 1 -0.000007814 -0.000009345 0.000027120 14 1 -0.000019055 0.000004051 -0.000027761 15 16 0.000336150 -0.000164728 -0.000036030 16 8 0.000092338 0.000035965 -0.000101891 17 8 0.000351888 -0.000140196 0.000120892 18 1 -0.000010581 -0.000000462 -0.000003490 19 1 -0.000014789 0.000005899 0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351888 RMS 0.000093986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037927126 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.50262 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538472 -1.208857 -0.285802 2 6 0 -1.451545 -1.371567 0.492945 3 6 0 -0.653832 -0.228908 0.969722 4 6 0 -1.039778 1.119238 0.474647 5 6 0 -2.268318 1.212738 -0.332061 6 6 0 -2.969740 0.122235 -0.696425 7 1 0 0.654396 -1.400721 2.187408 8 1 0 -3.128517 -2.055378 -0.635105 9 1 0 -1.117447 -2.361250 0.804955 10 6 0 0.375734 -0.427242 1.812748 11 6 0 -0.305701 2.218397 0.716250 12 1 0 -2.575518 2.215057 -0.631811 13 1 0 -3.870622 0.191250 -1.303688 14 1 0 0.626057 2.212400 1.266445 15 16 0 2.255910 -0.391541 -0.434070 16 8 0 1.867711 -1.458190 -1.266132 17 8 0 2.332103 1.013775 -0.500173 18 1 0 -0.571780 3.201916 0.356087 19 1 0 0.971977 0.372473 2.228000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467491 1.472866 0.000000 4 C 2.871305 2.524677 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472695 0.000000 6 C 1.458221 2.439460 2.874506 2.467829 1.346830 7 H 4.043264 2.703154 2.137139 3.486254 4.660487 8 H 1.089387 2.133619 3.469226 3.958859 3.392987 9 H 2.130041 1.090158 2.188372 3.496989 3.923098 10 C 3.675246 2.443886 1.345375 2.487124 3.778987 11 C 4.211347 3.775005 2.484903 1.343649 2.441755 12 H 3.441552 3.923297 3.497249 2.187137 1.090351 13 H 2.184266 3.394440 3.961397 3.469484 2.134216 14 H 4.912099 4.214208 2.772389 2.144051 3.454266 15 S 4.865808 3.945254 3.234761 3.737616 4.801328 16 O 4.520803 3.757567 3.587249 4.257574 5.011295 17 O 5.358036 4.581717 3.552557 3.511549 4.607789 18 H 4.871839 4.659341 3.486235 2.137903 2.703445 19 H 4.598158 3.453339 2.142003 2.771112 4.214198 6 7 8 9 10 6 C 0.000000 7 H 4.875474 0.000000 8 H 2.184255 4.765037 0.000000 9 H 3.442794 2.444017 2.492335 0.000000 10 C 4.217828 1.079669 4.574121 2.643033 0.000000 11 C 3.672418 4.022948 5.297131 4.651878 2.943818 12 H 2.130607 5.608403 4.306092 5.013267 4.654836 13 H 1.088632 5.932783 2.458671 4.305997 5.303418 14 H 4.599066 3.728756 5.993884 4.916407 2.707179 15 S 5.257396 3.233487 5.639221 4.098106 2.929937 16 O 5.120864 3.660924 5.071205 3.743806 3.573283 17 O 5.379861 3.983413 6.265483 4.999355 3.354626 18 H 4.042577 5.103089 5.929461 5.607856 4.023733 19 H 4.914470 1.801866 5.559306 3.723438 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639953 0.000000 13 H 4.571448 2.494896 0.000000 14 H 1.082093 3.722025 5.559744 0.000000 15 S 3.833649 5.493282 6.215326 3.511222 0.000000 16 O 4.708593 5.799775 5.970806 4.629133 1.407397 17 O 3.144648 5.054221 6.308406 2.732807 1.408931 18 H 1.080660 2.442294 4.764591 1.800752 4.640379 19 H 2.706527 4.915115 5.996368 2.104657 3.052674 16 17 18 19 16 O 0.000000 17 O 2.629251 0.000000 18 H 5.504480 3.735463 0.000000 19 H 4.045074 3.115147 3.727331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046334 0.6748224 0.5840014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3360592999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917635814E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026614 0.000017648 -0.000013633 2 6 0.000018031 0.000018725 -0.000096955 3 6 -0.000047311 0.000038371 -0.000036597 4 6 -0.000112624 0.000054832 -0.000016253 5 6 -0.000186177 0.000015375 0.000141668 6 6 -0.000153621 -0.000032981 0.000134600 7 1 -0.000002545 0.000009692 -0.000001622 8 1 0.000003050 0.000006598 -0.000004047 9 1 0.000003348 0.000023536 -0.000023110 10 6 -0.000070674 0.000081992 -0.000004320 11 6 -0.000081762 0.000022153 -0.000116090 12 1 -0.000014270 -0.000020039 0.000029121 13 1 -0.000005465 -0.000009466 0.000028758 14 1 -0.000020708 0.000001944 -0.000031299 15 16 0.000314025 -0.000147351 -0.000022270 16 8 0.000091702 0.000043126 -0.000092689 17 8 0.000313663 -0.000127720 0.000128654 18 1 -0.000008162 -0.000001136 -0.000005116 19 1 -0.000013886 0.000004703 0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314025 RMS 0.000087737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044290481 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76824 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540729 -1.209363 -0.286633 2 6 0 -1.449707 -1.370584 0.486666 3 6 0 -0.656788 -0.226095 0.967129 4 6 0 -1.046819 1.121540 0.473796 5 6 0 -2.282060 1.213704 -0.322863 6 6 0 -2.981103 0.121776 -0.687525 7 1 0 0.652415 -1.394999 2.186513 8 1 0 -3.127574 -2.057046 -0.638462 9 1 0 -1.108846 -2.360130 0.791673 10 6 0 0.371159 -0.422032 1.812545 11 6 0 -0.310470 2.220803 0.707606 12 1 0 -2.595877 2.216088 -0.615372 13 1 0 -3.886688 0.189576 -1.287892 14 1 0 0.626516 2.215110 1.248970 15 16 0 2.264015 -0.395697 -0.434179 16 8 0 1.872214 -1.456802 -1.271467 17 8 0 2.347877 1.009388 -0.493165 18 1 0 -0.579840 3.204059 0.349240 19 1 0 0.963744 0.379233 2.230037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467381 1.472895 0.000000 4 C 2.871084 2.524512 1.487152 0.000000 5 C 2.437104 2.833141 2.525591 1.472745 0.000000 6 C 1.458278 2.439474 2.874253 2.467720 1.346828 7 H 4.043153 2.703516 2.137112 3.486225 4.659769 8 H 1.089375 2.133631 3.469162 3.958543 3.392979 9 H 2.130094 1.090146 2.188435 3.496701 3.923126 10 C 3.674987 2.444026 1.345287 2.487072 3.778250 11 C 4.210535 3.774220 2.484874 1.343599 2.441983 12 H 3.441631 3.923315 3.496946 2.187213 1.090328 13 H 2.184298 3.394412 3.961080 3.469432 2.134233 14 H 4.910858 4.212957 2.772325 2.144025 3.454459 15 S 4.875385 3.948429 3.243997 3.753405 4.823832 16 O 4.528266 3.759472 3.594691 4.267850 5.028861 17 O 5.372521 4.587590 3.561866 3.531509 4.637571 18 H 4.871110 4.658638 3.486210 2.137866 2.703847 19 H 4.597673 3.453397 2.141841 2.770878 4.212942 6 7 8 9 10 6 C 0.000000 7 H 4.874746 0.000000 8 H 2.184291 4.765198 0.000000 9 H 3.442852 2.445219 2.492470 0.000000 10 C 4.217077 1.079640 4.574040 2.643638 0.000000 11 C 3.672136 4.023474 5.296033 4.650744 2.944501 12 H 2.130668 5.607309 4.306148 5.013263 4.653790 13 H 1.088634 5.931765 2.458725 4.306043 5.302456 14 H 4.598583 3.729952 5.992237 4.914613 2.708752 15 S 5.276667 3.234793 5.645444 4.091198 2.937918 16 O 5.136884 3.667337 5.075319 3.736211 3.582603 17 O 5.405891 3.979491 6.277316 4.995338 3.357480 18 H 4.042451 5.103466 5.928384 5.606764 4.024201 19 H 4.913274 1.801866 5.559013 3.724061 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.640715 0.000000 13 H 4.571349 2.495040 0.000000 14 H 1.082151 3.722847 5.559449 0.000000 15 S 3.844180 5.520217 6.237188 3.511510 0.000000 16 O 4.712284 5.821032 5.989640 4.624641 1.407303 17 O 3.158510 5.090360 6.338256 2.729813 1.408822 18 H 1.080638 2.443557 4.764720 1.800786 4.653977 19 H 2.707914 4.913378 5.994872 2.108710 3.064190 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 5.510253 3.754698 0.000000 19 H 4.056707 3.119093 3.728229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077653 0.6711622 0.5806490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1275664796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -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) = -0.129360703875E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029473 0.000020629 -0.000008178 2 6 0.000011323 0.000016309 -0.000097438 3 6 -0.000042413 0.000032679 -0.000039730 4 6 -0.000098948 0.000056431 -0.000023578 5 6 -0.000170218 0.000016197 0.000141044 6 6 -0.000149956 -0.000032541 0.000136398 7 1 -0.000002497 0.000008502 -0.000001857 8 1 0.000001813 0.000006605 -0.000003477 9 1 0.000001704 0.000024115 -0.000023256 10 6 -0.000065572 0.000071726 -0.000009203 11 6 -0.000064805 0.000005894 -0.000130791 12 1 -0.000011510 -0.000020671 0.000029291 13 1 -0.000003018 -0.000009546 0.000030434 14 1 -0.000022930 -0.000000223 -0.000034808 15 16 0.000294751 -0.000131779 -0.000010045 16 8 0.000091551 0.000049699 -0.000084617 17 8 0.000279236 -0.000115942 0.000135963 18 1 -0.000006027 -0.000001791 -0.000006667 19 1 -0.000013011 0.000003705 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294751 RMS 0.000082648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051102997 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03386 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543425 -1.209731 -0.287204 2 6 0 -1.448056 -1.369691 0.480177 3 6 0 -0.659578 -0.223585 0.964171 4 6 0 -1.053364 1.123559 0.472426 5 6 0 -2.295663 1.214652 -0.313398 6 6 0 -2.992768 0.121473 -0.678019 7 1 0 0.650347 -1.389788 2.185313 8 1 0 -3.127386 -2.058396 -0.641420 9 1 0 -1.100510 -2.359105 0.777932 10 6 0 0.366710 -0.417301 1.811973 11 6 0 -0.314105 2.222629 0.697507 12 1 0 -2.615954 2.217119 -0.598411 13 1 0 -3.903316 0.188212 -1.270953 14 1 0 0.628437 2.216947 1.229279 15 16 0 2.272038 -0.399581 -0.433964 16 8 0 1.876929 -1.455024 -1.276689 17 8 0 2.362641 1.005289 -0.485397 18 1 0 -0.586492 3.205627 0.340781 19 1 0 0.955733 0.385406 2.231729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870813 2.524310 1.487171 0.000000 5 C 2.437152 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439492 2.873956 2.467587 1.346827 7 H 4.043011 2.703920 2.137082 3.486190 4.658930 8 H 1.089362 2.133645 3.469082 3.958164 3.392964 9 H 2.130159 1.090131 2.188504 3.496356 3.923153 10 C 3.674695 2.444198 1.345199 2.487015 3.777393 11 C 4.209587 3.773307 2.484840 1.343548 2.442236 12 H 3.441716 3.923333 3.496585 2.187293 1.090302 13 H 2.184333 3.394381 3.960706 3.469362 2.134254 14 H 4.909435 4.211526 2.772267 2.144010 3.454679 15 S 4.885342 3.951691 3.252711 3.768262 4.846047 16 O 4.536384 3.761567 3.601634 4.277279 5.046348 17 O 5.386565 4.592850 3.570040 3.549719 4.666177 18 H 4.870251 4.657818 3.486181 2.137828 2.704292 19 H 4.597129 3.453476 2.141682 2.770647 4.211519 6 7 8 9 10 6 C 0.000000 7 H 4.873896 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442920 2.446589 2.492631 0.000000 10 C 4.216210 1.079613 4.573952 2.644349 0.000000 11 C 3.671806 4.024089 5.294757 4.649429 2.945297 12 H 2.130741 5.606033 4.306210 5.013254 4.652569 13 H 1.088634 5.930573 2.458786 4.306097 5.301340 14 H 4.598034 3.731356 5.990349 4.912558 2.710589 15 S 5.296153 3.235893 5.652299 4.084422 2.945304 16 O 5.153416 3.673448 5.080433 3.728803 3.591304 17 O 5.431264 3.975052 6.288951 4.990848 3.359376 18 H 4.042292 5.103911 5.927124 5.605494 4.024749 19 H 4.911919 1.801868 5.558687 3.724782 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.641579 0.000000 13 H 4.571228 2.495211 0.000000 14 H 1.082220 3.723778 5.559111 0.000000 15 S 3.852837 5.546767 6.259476 3.509134 0.000000 16 O 4.714150 5.842147 6.009284 4.617573 1.407215 17 O 3.169566 5.125203 6.367647 2.723177 1.408728 18 H 1.080617 2.444983 4.764851 1.800825 4.665721 19 H 2.709560 4.911396 5.993164 2.113426 3.074863 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 5.514193 3.771133 0.000000 19 H 4.067527 3.121925 3.729315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114958 0.6676234 0.5774121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370598519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782526275E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032123 0.000023040 -0.000002746 2 6 0.000004449 0.000014020 -0.000098026 3 6 -0.000038151 0.000027713 -0.000042661 4 6 -0.000085996 0.000059264 -0.000030296 5 6 -0.000155191 0.000017132 0.000140829 6 6 -0.000146764 -0.000031708 0.000138245 7 1 -0.000002474 0.000007364 -0.000002053 8 1 0.000000655 0.000006465 -0.000002920 9 1 0.000000163 0.000024387 -0.000023320 10 6 -0.000060990 0.000062335 -0.000013710 11 6 -0.000050480 -0.000010430 -0.000144607 12 1 -0.000008965 -0.000020997 0.000029395 13 1 -0.000000567 -0.000009541 0.000032072 14 1 -0.000025528 -0.000002407 -0.000038149 15 16 0.000278153 -0.000117788 0.000000920 16 8 0.000091815 0.000055677 -0.000077649 17 8 0.000248308 -0.000104993 0.000142911 18 1 -0.000004182 -0.000002442 -0.000008132 19 1 -0.000012133 0.000002910 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278153 RMS 0.000078642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058128413 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29947 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546564 -1.209959 -0.287496 2 6 0 -1.446632 -1.368899 0.473537 3 6 0 -0.662193 -0.221399 0.960868 4 6 0 -1.059375 1.125284 0.470545 5 6 0 -2.309020 1.215583 -0.303728 6 6 0 -3.004651 0.121335 -0.667959 7 1 0 0.648199 -1.385123 2.183812 8 1 0 -3.127991 -2.059416 -0.643933 9 1 0 -1.092546 -2.358185 0.763845 10 6 0 0.362417 -0.413082 1.811022 11 6 0 -0.316620 2.223856 0.686021 12 1 0 -2.635576 2.218154 -0.581047 13 1 0 -3.920373 0.187173 -1.252970 14 1 0 0.631741 2.217877 1.207510 15 16 0 2.279947 -0.403170 -0.433435 16 8 0 1.881846 -1.452864 -1.281775 17 8 0 2.376309 1.001508 -0.476916 18 1 0 -0.591730 3.206607 0.330773 19 1 0 0.948016 0.390950 2.233024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467087 1.472953 0.000000 4 C 2.870490 2.524069 1.487188 0.000000 5 C 2.437200 2.833266 2.525106 1.472842 0.000000 6 C 1.458403 2.439515 2.873613 2.467429 1.346828 7 H 4.042840 2.704371 2.137048 3.486150 4.657968 8 H 1.089349 2.133664 3.468984 3.957720 3.392944 9 H 2.130237 1.090111 2.188578 3.495952 3.923179 10 C 3.674365 2.444404 1.345113 2.486955 3.776413 11 C 4.208500 3.772262 2.484801 1.343494 2.442515 12 H 3.441810 3.923351 3.496164 2.187377 1.090273 13 H 2.184369 3.394345 3.960271 3.469274 2.134278 14 H 4.907823 4.209907 2.772214 2.144004 3.454926 15 S 4.895653 3.955075 3.260875 3.782119 4.867833 16 O 4.545152 3.763898 3.608058 4.285820 5.063648 17 O 5.400107 4.597507 3.577042 3.566081 4.693414 18 H 4.869260 4.656876 3.486146 2.137787 2.704784 19 H 4.596522 3.453578 2.141524 2.770415 4.209918 6 7 8 9 10 6 C 0.000000 7 H 4.872918 0.000000 8 H 2.184368 4.765545 0.000000 9 H 3.442997 2.448131 2.492817 0.000000 10 C 4.215222 1.079586 4.573857 2.645169 0.000000 11 C 3.671426 4.024796 5.293298 4.647926 2.946211 12 H 2.130827 5.604572 4.306278 5.013238 4.651168 13 H 1.088632 5.929202 2.458853 4.306158 5.300061 14 H 4.597415 3.732968 5.988210 4.910229 2.712694 15 S 5.315739 3.236790 5.659792 4.077900 2.952051 16 O 5.170370 3.679234 5.086572 3.721717 3.599334 17 O 5.455817 3.970119 6.300355 4.985979 3.360282 18 H 4.042099 5.104426 5.925679 5.604041 4.025381 19 H 4.910394 1.801873 5.558327 3.725603 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.642547 0.000000 13 H 4.571083 2.495409 0.000000 14 H 1.082301 3.724822 5.558729 0.000000 15 S 3.859611 5.572745 6.282046 3.504164 0.000000 16 O 4.714206 5.862976 6.029618 4.607997 1.407133 17 O 3.177802 5.158494 6.396375 2.712998 1.408651 18 H 1.080596 2.446581 4.764985 1.800872 4.675578 19 H 2.711469 4.909155 5.991234 2.118814 3.084585 16 17 18 19 16 O 0.000000 17 O 2.629874 0.000000 18 H 5.516300 3.784717 0.000000 19 H 4.077437 3.123552 3.730591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158005 0.6642192 0.5743060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7651191896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188113161E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034644 0.000024855 0.000002676 2 6 -0.000002486 0.000011894 -0.000098555 3 6 -0.000034484 0.000023423 -0.000045477 4 6 -0.000073801 0.000062833 -0.000036445 5 6 -0.000141200 0.000018038 0.000140727 6 6 -0.000143952 -0.000030346 0.000140071 7 1 -0.000002453 0.000006288 -0.000002243 8 1 -0.000000418 0.000006202 -0.000002349 9 1 -0.000001243 0.000024303 -0.000023265 10 6 -0.000056700 0.000053728 -0.000018052 11 6 -0.000038639 -0.000026408 -0.000157371 12 1 -0.000006691 -0.000020977 0.000029374 13 1 0.000001784 -0.000009416 0.000033591 14 1 -0.000028267 -0.000004536 -0.000041151 15 16 0.000263992 -0.000105123 0.000010782 16 8 0.000092454 0.000061126 -0.000071660 17 8 0.000220587 -0.000095090 0.000149517 18 1 -0.000002615 -0.000003103 -0.000009503 19 1 -0.000011225 0.000002310 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263992 RMS 0.000075604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064842274 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.56508 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550144 -1.210044 -0.287487 2 6 0 -1.445475 -1.368211 0.466810 3 6 0 -0.664630 -0.219545 0.957244 4 6 0 -1.064840 1.126712 0.468172 5 6 0 -2.322036 1.216498 -0.293928 6 6 0 -3.016667 0.121365 -0.657414 7 1 0 0.645998 -1.381022 2.182002 8 1 0 -3.129413 -2.060102 -0.645958 9 1 0 -1.085054 -2.357376 0.749543 10 6 0 0.358314 -0.409392 1.809678 11 6 0 -0.318073 2.224482 0.673266 12 1 0 -2.654587 2.219199 -0.563417 13 1 0 -3.937721 0.186470 -1.234069 14 1 0 0.636291 2.217898 1.183872 15 16 0 2.287715 -0.406453 -0.432607 16 8 0 1.886949 -1.450341 -1.286709 17 8 0 2.388840 0.998062 -0.467784 18 1 0 -0.595606 3.207005 0.319330 19 1 0 0.940671 0.395847 2.233858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870118 2.523792 1.487201 0.000000 5 C 2.437249 2.833337 2.524806 1.472889 0.000000 6 C 1.458471 2.439541 2.873224 2.467245 1.346830 7 H 4.042640 2.704868 2.137010 3.486103 4.656884 8 H 1.089335 2.133685 3.468870 3.957212 3.392917 9 H 2.130327 1.090087 2.188657 3.495490 3.923205 10 C 3.673999 2.444643 1.345028 2.486890 3.775308 11 C 4.207274 3.771087 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495684 2.187465 1.090240 13 H 2.184407 3.394305 3.959776 3.469168 2.134306 14 H 4.906022 4.208100 2.772163 2.144006 3.455198 15 S 4.906292 3.958616 3.268481 3.794947 4.889070 16 O 4.554556 3.766513 3.613965 4.293468 5.080669 17 O 5.413114 4.601596 3.582869 3.580568 4.719141 18 H 4.868138 4.655816 3.486107 2.137745 2.705322 19 H 4.595852 3.453701 2.141365 2.770178 4.208138 6 7 8 9 10 6 C 0.000000 7 H 4.871814 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443082 2.449847 2.493030 0.000000 10 C 4.214112 1.079561 4.573754 2.646099 0.000000 11 C 3.670997 4.025591 5.291658 4.646236 2.947241 12 H 2.130926 5.602926 4.306354 5.013216 4.649585 13 H 1.088627 5.927652 2.458926 4.306225 5.298619 14 H 4.596726 3.734781 5.985824 4.907627 2.715062 15 S 5.335316 3.237469 5.667923 4.071751 2.958115 16 O 5.187651 3.684660 5.093747 3.715082 3.606648 17 O 5.479422 3.964708 6.311515 4.980842 3.360179 18 H 4.041874 5.105009 5.924050 5.602408 4.026093 19 H 4.908699 1.801884 5.557932 3.726525 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643617 0.000000 13 H 4.570916 2.495635 0.000000 14 H 1.082393 3.725977 5.558303 0.000000 15 S 3.864571 5.597992 6.304756 3.496773 0.000000 16 O 4.712531 5.883386 6.050512 4.596074 1.407056 17 O 3.183313 5.190037 6.424270 2.699518 1.408590 18 H 1.080576 2.448348 4.765125 1.800926 4.683591 19 H 2.713631 4.906653 5.989079 2.124850 3.093259 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 5.516639 3.795510 0.000000 19 H 4.086348 3.123896 3.732047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206434 0.6609574 0.5713403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6117365801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2_IRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581679446E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037110 0.000026081 0.000008109 2 6 -0.000009392 0.000009968 -0.000098846 3 6 -0.000031383 0.000019730 -0.000048245 4 6 -0.000062492 0.000066536 -0.000042059 5 6 -0.000128339 0.000018778 0.000140428 6 6 -0.000141420 -0.000028373 0.000141805 7 1 -0.000002425 0.000005297 -0.000002448 8 1 -0.000001399 0.000005846 -0.000001751 9 1 -0.000002488 0.000023851 -0.000023066 10 6 -0.000052496 0.000045819 -0.000022404 11 6 -0.000029070 -0.000041509 -0.000168849 12 1 -0.000004718 -0.000020606 0.000029166 13 1 0.000003948 -0.000009151 0.000034899 14 1 -0.000030881 -0.000006528 -0.000043637 15 16 0.000252019 -0.000093539 0.000019696 16 8 0.000093407 0.000066048 -0.000066543 17 8 0.000195826 -0.000086364 0.000155700 18 1 -0.000001319 -0.000003758 -0.000010757 19 1 -0.000010269 0.000001874 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252019 RMS 0.000073381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070766252 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.83071 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83071 2 -0.00761 -9.56508 3 -0.00757 -9.29947 4 -0.00753 -9.03386 5 -0.00748 -8.76824 6 -0.00744 -8.50262 7 -0.00739 -8.23698 8 -0.00733 -7.97133 9 -0.00727 -7.70566 10 -0.00721 -7.43998 11 -0.00714 -7.17429 12 -0.00706 -6.90858 13 -0.00698 -6.64287 14 -0.00689 -6.37716 15 -0.00679 -6.11144 16 -0.00667 -5.84572 17 -0.00655 -5.58000 18 -0.00642 -5.31428 19 -0.00627 -5.04856 20 -0.00611 -4.78284 21 -0.00594 -4.51712 22 -0.00574 -4.25140 23 -0.00553 -3.98568 24 -0.00529 -3.71996 25 -0.00503 -3.45424 26 -0.00474 -3.18852 27 -0.00442 -2.92280 28 -0.00407 -2.65708 29 -0.00369 -2.39135 30 -0.00327 -2.12563 31 -0.00282 -1.85992 32 -0.00235 -1.59420 33 -0.00185 -1.32848 34 -0.00135 -1.06276 35 -0.00087 -0.79705 36 -0.00045 -0.53136 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53132 41 -0.00205 0.79699 42 -0.00414 1.06269 43 -0.00719 1.32840 44 -0.01123 1.59412 45 -0.01618 1.85985 46 -0.02181 2.12558 47 -0.02788 2.39131 48 -0.03408 2.65704 49 -0.04011 2.92276 50 -0.04567 3.18842 51 -0.05050 3.45396 52 -0.05441 3.71913 53 -0.05739 3.98366 54 -0.05961 4.24798 55 -0.06130 4.51248 56 -0.06261 4.77702 57 -0.06369 5.04194 58 -0.06461 5.30723 59 -0.06541 5.57269 60 -0.06613 5.83822 61 -0.06676 6.10377 62 -0.06732 6.36934 63 -0.06783 6.63492 64 -0.06828 6.90052 65 -0.06869 7.16615 66 -0.06907 7.43180 67 -0.06940 7.69748 68 -0.06971 7.96317 69 -0.06999 8.22888 70 -0.07024 8.49460 71 -0.07047 8.76033 72 -0.07067 9.02606 73 -0.07085 9.29180 74 -0.07101 9.55755 75 -0.07115 9.82329 76 -0.07127 10.08904 77 -0.07138 10.35478 78 -0.07147 10.62052 79 -0.07155 10.88625 80 -0.07161 11.15198 81 -0.07167 11.41771 82 -0.07172 11.68343 83 -0.07176 11.94916 84 -0.07180 12.21489 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550144 -1.210044 -0.287487 2 6 0 -1.445475 -1.368211 0.466810 3 6 0 -0.664630 -0.219545 0.957244 4 6 0 -1.064840 1.126712 0.468172 5 6 0 -2.322036 1.216498 -0.293928 6 6 0 -3.016667 0.121365 -0.657414 7 1 0 0.645998 -1.381022 2.182002 8 1 0 -3.129413 -2.060102 -0.645958 9 1 0 -1.085054 -2.357376 0.749543 10 6 0 0.358314 -0.409392 1.809678 11 6 0 -0.318073 2.224482 0.673266 12 1 0 -2.654587 2.219199 -0.563417 13 1 0 -3.937721 0.186470 -1.234069 14 1 0 0.636291 2.217898 1.183872 15 16 0 2.287715 -0.406453 -0.432607 16 8 0 1.886949 -1.450341 -1.286709 17 8 0 2.388840 0.998062 -0.467784 18 1 0 -0.595606 3.207005 0.319330 19 1 0 0.940671 0.395847 2.233858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870118 2.523792 1.487201 0.000000 5 C 2.437249 2.833337 2.524806 1.472889 0.000000 6 C 1.458471 2.439541 2.873224 2.467245 1.346830 7 H 4.042640 2.704868 2.137010 3.486103 4.656884 8 H 1.089335 2.133685 3.468870 3.957212 3.392917 9 H 2.130327 1.090087 2.188657 3.495490 3.923205 10 C 3.673999 2.444643 1.345028 2.486890 3.775308 11 C 4.207274 3.771087 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495684 2.187465 1.090240 13 H 2.184407 3.394305 3.959776 3.469168 2.134306 14 H 4.906022 4.208100 2.772163 2.144006 3.455198 15 S 4.906292 3.958616 3.268481 3.794947 4.889070 16 O 4.554556 3.766513 3.613965 4.293468 5.080669 17 O 5.413114 4.601596 3.582869 3.580568 4.719141 18 H 4.868138 4.655816 3.486107 2.137745 2.705322 19 H 4.595852 3.453701 2.141365 2.770178 4.208138 6 7 8 9 10 6 C 0.000000 7 H 4.871814 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443082 2.449847 2.493030 0.000000 10 C 4.214112 1.079561 4.573754 2.646099 0.000000 11 C 3.670997 4.025591 5.291658 4.646236 2.947241 12 H 2.130926 5.602926 4.306354 5.013216 4.649585 13 H 1.088627 5.927652 2.458926 4.306225 5.298619 14 H 4.596726 3.734781 5.985824 4.907627 2.715062 15 S 5.335316 3.237469 5.667923 4.071751 2.958115 16 O 5.187651 3.684660 5.093747 3.715082 3.606648 17 O 5.479422 3.964708 6.311515 4.980842 3.360179 18 H 4.041874 5.105009 5.924050 5.602408 4.026093 19 H 4.908699 1.801884 5.557932 3.726525 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643617 0.000000 13 H 4.570916 2.495635 0.000000 14 H 1.082393 3.725977 5.558303 0.000000 15 S 3.864571 5.597992 6.304756 3.496773 0.000000 16 O 4.712531 5.883386 6.050512 4.596074 1.407056 17 O 3.183313 5.190037 6.424270 2.699518 1.408590 18 H 1.080576 2.448348 4.765125 1.800926 4.683591 19 H 2.713631 4.906653 5.989079 2.124850 3.093259 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 5.516639 3.795510 0.000000 19 H 4.086348 3.123896 3.732047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206434 0.6609574 0.5713403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.00234 0.00302 0.32992 0.36984 0.18138 2 1PX 0.00159 0.00074 0.07403 0.00098 0.09882 3 1PY 0.00077 0.00146 0.08853 0.06952 -0.07100 4 1PZ 0.00071 0.00058 0.04564 -0.00208 0.07238 5 2 C 1S 0.00684 0.00339 0.34926 0.13145 0.37514 6 1PX 0.00340 -0.00023 -0.03238 -0.15697 0.02317 7 1PY 0.00279 0.00264 0.11108 -0.02192 0.01763 8 1PZ 0.00056 0.00041 -0.02675 -0.10599 0.02010 9 3 C 1S 0.01824 0.01251 0.40023 -0.30725 0.29361 10 1PX 0.00881 0.00233 -0.04883 -0.13803 0.05036 11 1PY 0.00034 0.00471 0.01945 -0.08331 -0.18908 12 1PZ -0.00164 0.00091 -0.04007 -0.09097 0.06344 13 4 C 1S 0.01040 0.01493 0.39358 -0.28285 -0.31950 14 1PX 0.00462 0.00379 -0.02571 -0.15567 0.04935 15 1PY -0.00272 0.00008 -0.06309 -0.05139 -0.18739 16 1PZ 0.00082 0.00117 -0.00885 -0.08680 0.06722 17 5 C 1S 0.00278 0.00643 0.34581 0.15449 -0.37248 18 1PX 0.00172 0.00241 0.04199 -0.12156 -0.04048 19 1PY -0.00092 -0.00100 -0.10521 -0.12273 -0.01892 20 1PZ 0.00075 0.00136 0.03143 -0.06577 -0.01727 21 6 C 1S 0.00169 0.00387 0.32764 0.37681 -0.15845 22 1PX 0.00118 0.00171 0.10531 0.04474 -0.02929 23 1PY -0.00002 0.00055 0.00388 -0.03975 -0.14289 24 1PZ 0.00061 0.00102 0.06581 0.03079 -0.00680 25 7 H 1S 0.00824 0.00230 0.06491 -0.11860 0.13661 26 8 H 1S 0.00045 0.00066 0.09679 0.14244 0.07287 27 9 H 1S 0.00316 0.00023 0.10889 0.02854 0.17154 28 10 C 1S 0.01959 0.01210 0.19476 -0.34392 0.29739 29 1PX 0.00284 0.00026 -0.08330 0.07208 -0.08073 30 1PY 0.00180 0.00568 0.02003 -0.04838 -0.03987 31 1PZ -0.01044 -0.00268 -0.07023 0.06829 -0.06101 32 11 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32479 33 1PX 0.00092 0.00090 -0.05624 0.02951 0.09152 34 1PY -0.00426 -0.00510 -0.09135 0.09948 0.05578 35 1PZ -0.00014 -0.00011 -0.01476 -0.00561 0.04142 36 12 H 1S 0.00074 0.00222 0.10787 0.03915 -0.17280 37 13 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 38 14 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 39 15 S 1S 0.63527 0.00621 -0.01094 0.00347 0.00213 40 1PX -0.06370 0.09319 -0.01219 0.01765 -0.00939 41 1PY 0.06868 0.46098 -0.01292 0.00935 -0.00098 42 1PZ -0.18309 0.15301 0.00892 -0.01742 0.01424 43 1D 0 -0.03377 -0.03670 0.00193 -0.00192 0.00029 44 1D+1 0.02013 -0.01967 -0.00052 0.00106 -0.00111 45 1D-1 0.05583 -0.05395 -0.00008 0.00004 -0.00134 46 1D+2 -0.09153 -0.03018 0.00392 -0.00404 0.00174 47 1D-2 0.03649 -0.01519 -0.00093 0.00144 -0.00031 48 16 O 1S 0.45506 -0.58057 0.00087 0.00364 -0.01259 49 1PX 0.06762 -0.05458 -0.00328 0.00489 -0.00439 50 1PY 0.21235 -0.11862 -0.00230 0.00255 -0.00285 51 1PZ 0.13706 -0.12048 0.00160 -0.00308 0.00210 52 17 O 1S 0.44302 0.58855 -0.02884 0.02651 -0.00678 53 1PX -0.02901 -0.00697 -0.00367 0.00848 -0.00042 54 1PY -0.25540 -0.18138 0.01142 -0.00969 -0.00067 55 1PZ -0.02089 0.02187 0.00320 -0.00778 0.00237 56 18 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 57 19 H 1S 0.01080 0.00972 0.06964 -0.15132 0.08668 6 7 8 9 10 O O O O O Eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S 0.28852 0.28688 0.08854 -0.03697 -0.23436 2 1PX 0.11680 -0.18455 -0.14945 -0.00006 0.01657 3 1PY -0.14384 0.03396 0.14478 0.02034 0.16159 4 1PZ 0.08450 -0.12341 -0.10799 0.00107 0.00497 5 2 C 1S 0.28772 -0.20907 -0.27790 0.02330 0.14045 6 1PX -0.14709 -0.12054 -0.03255 0.03480 0.22329 7 1PY -0.06345 -0.07820 0.20372 0.00832 0.09460 8 1PZ -0.10126 -0.07498 -0.03699 0.02828 0.14485 9 3 C 1S -0.13588 -0.17201 0.22648 0.03216 0.19026 10 1PX -0.14333 0.20254 -0.05525 -0.00798 -0.07446 11 1PY 0.01582 0.03620 0.29423 -0.03586 -0.17459 12 1PZ -0.12390 0.15262 -0.07959 0.01453 -0.06112 13 4 C 1S 0.14343 -0.16529 0.21776 -0.04312 -0.20024 14 1PX 0.11813 0.17933 0.11777 0.02277 0.17120 15 1PY 0.14842 0.16480 -0.26689 0.00272 -0.03137 16 1PZ 0.03300 0.07750 0.11867 0.01540 0.08826 17 5 C 1S -0.29034 -0.20605 -0.27725 -0.01326 -0.13666 18 1PX 0.14932 -0.12529 0.08528 -0.04116 -0.21948 19 1PY 0.08919 -0.05110 -0.17655 -0.01367 -0.12618 20 1PZ 0.08129 -0.07793 0.06993 -0.02343 -0.12916 21 6 C 1S -0.29146 0.28324 0.09938 0.03944 0.23893 22 1PX 0.00265 -0.10745 -0.02356 -0.01961 -0.11419 23 1PY -0.20412 -0.18878 -0.22798 0.02078 0.09788 24 1PZ 0.01301 -0.05748 0.00029 -0.01240 -0.07575 25 7 H 1S -0.15337 0.14705 -0.19031 -0.01061 -0.16143 26 8 H 1S 0.14134 0.19402 0.04210 -0.02648 -0.19017 27 9 H 1S 0.11832 -0.08482 -0.24915 0.01739 0.07929 28 10 C 1S -0.34333 0.29928 -0.17335 -0.01079 -0.25053 29 1PX 0.02782 0.08751 -0.09434 -0.04218 -0.16770 30 1PY 0.00632 0.03449 0.14127 -0.00798 -0.03291 31 1PZ 0.01995 0.06321 -0.09256 -0.00513 -0.14777 32 11 C 1S 0.34843 0.29544 -0.16559 0.04508 0.25605 33 1PX -0.02634 0.08365 0.00476 0.02979 0.16047 34 1PY -0.02419 0.05184 -0.18058 0.02924 0.14404 35 1PZ -0.01215 0.04014 0.03792 0.01006 0.05442 36 12 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 37 13 H 1S -0.14228 0.19119 0.04953 0.03257 0.19588 38 14 H 1S 0.13792 0.19518 -0.07074 0.04058 0.20809 39 15 S 1S -0.00913 0.01255 -0.01965 -0.51289 0.07593 40 1PX 0.00893 -0.01321 0.00246 -0.02008 0.00356 41 1PY 0.00285 -0.00516 0.00522 0.02391 -0.00150 42 1PZ -0.01614 0.02119 -0.01464 -0.06133 -0.00714 43 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 44 1D+1 0.00113 -0.00085 0.00054 0.00414 0.00021 45 1D-1 0.00084 0.00081 0.00041 0.00874 -0.00119 46 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 47 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00152 48 16 O 1S 0.01108 -0.00690 0.01718 0.51327 -0.08377 49 1PX 0.00285 -0.00341 0.00059 -0.08593 0.01532 50 1PY 0.00093 -0.00022 -0.00254 -0.21115 0.04092 51 1PZ -0.00445 0.00701 -0.01067 -0.18943 0.02813 52 17 O 1S 0.01229 -0.01868 0.01398 0.51509 -0.07659 53 1PX -0.00028 -0.01182 0.00179 0.01697 -0.00881 54 1PY 0.00380 0.00267 0.00558 0.29764 -0.04234 55 1PZ -0.00322 0.01375 -0.00684 -0.01915 -0.00157 56 18 H 1S 0.15371 0.14369 -0.18255 0.03128 0.16737 57 19 H 1S -0.13748 0.20104 -0.07785 -0.02315 -0.21095 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 1 1 C 1S -0.03789 -0.02978 0.18539 -0.00628 0.00203 2 1PX 0.22643 0.18854 -0.07793 0.02647 -0.02641 3 1PY 0.27757 -0.22846 -0.11885 -0.00366 -0.01909 4 1PZ 0.13674 0.13087 -0.04060 0.05605 -0.02564 5 2 C 1S -0.00349 0.07411 -0.17572 0.01104 -0.00227 6 1PX -0.13086 -0.17889 -0.10352 -0.06349 0.03140 7 1PY 0.23258 -0.20355 0.19306 -0.00707 0.01798 8 1PZ -0.10184 -0.12676 -0.06388 0.01501 0.00560 9 3 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01824 10 1PX -0.13938 0.06286 0.12066 -0.04085 -0.01443 11 1PY 0.01769 0.30127 -0.01061 0.03909 -0.00438 12 1PZ -0.10011 -0.00526 0.12684 0.08653 -0.04517 13 4 C 1S -0.09341 -0.03172 -0.21603 -0.00164 0.00095 14 1PX -0.08101 0.20393 -0.11981 0.00316 -0.01453 15 1PY -0.13098 -0.16866 -0.12416 0.00692 -0.03153 16 1PZ -0.03891 0.15850 -0.01866 0.07273 -0.01181 17 5 C 1S -0.01808 0.07320 0.17264 -0.00960 0.00683 18 1PX 0.03907 -0.26003 -0.05136 -0.04924 0.01406 19 1PY -0.29039 -0.02260 0.19977 -0.01601 0.03590 20 1PZ 0.04543 -0.14778 -0.02873 0.00624 0.00187 21 6 C 1S -0.02278 -0.03006 -0.18596 0.00676 -0.01074 22 1PX 0.31288 -0.00723 0.14803 -0.01240 -0.02517 23 1PY 0.01237 0.32371 -0.01833 0.03805 -0.01533 24 1PZ 0.19848 -0.01971 0.10048 0.01979 -0.02029 25 7 H 1S 0.11092 -0.20374 -0.18999 -0.00366 -0.00891 26 8 H 1S -0.27068 0.00628 0.19500 -0.02458 0.02841 27 9 H 1S -0.18045 0.08943 -0.24751 -0.00395 -0.00372 28 10 C 1S 0.08665 -0.03334 -0.02767 0.03039 -0.02564 29 1PX 0.22055 0.06570 -0.26264 -0.05264 0.03429 30 1PY 0.01487 0.34724 0.11890 0.04113 -0.00082 31 1PZ 0.18498 -0.00163 -0.21803 0.07576 -0.02592 32 11 C 1S 0.09135 -0.03007 0.03826 0.01448 -0.00510 33 1PX 0.18770 0.23054 0.14930 -0.02780 0.02607 34 1PY 0.18101 -0.17713 0.33635 0.00144 0.02149 35 1PZ 0.06143 0.16804 0.02717 0.03406 0.00649 36 12 H 1S -0.19547 0.09121 0.23437 -0.00624 0.02419 37 13 H 1S -0.25382 0.00660 -0.21684 0.00469 0.01681 38 14 H 1S 0.17808 0.17826 0.11295 -0.00778 0.02061 39 15 S 1S 0.00450 0.00197 -0.00090 -0.00100 0.12080 40 1PX -0.01111 -0.04271 0.00039 0.55895 0.18904 41 1PY -0.00510 0.00798 0.00484 -0.03574 -0.21385 42 1PZ 0.02633 0.02768 -0.02494 -0.22335 0.47236 43 1D 0 -0.00001 -0.00061 0.00203 0.02417 -0.06070 44 1D+1 0.00023 0.00161 0.00029 -0.03188 -0.01392 45 1D-1 0.00315 0.00390 -0.00059 -0.00423 0.07073 46 1D+2 -0.00017 0.00104 0.00173 -0.00933 -0.05806 47 1D-2 -0.00124 -0.00422 -0.00144 0.01441 0.03546 48 16 O 1S 0.00699 0.01002 -0.01065 -0.00138 0.07179 49 1PX -0.00726 -0.03118 0.00800 0.50321 0.14119 50 1PY -0.00928 -0.00483 0.01999 -0.02985 -0.38916 51 1PZ 0.00948 0.00665 -0.00970 -0.20090 0.38428 52 17 O 1S 0.00168 -0.00954 -0.00484 -0.00844 0.10020 53 1PX -0.01514 -0.04882 -0.00390 0.50202 0.22300 54 1PY 0.00953 0.00344 0.00081 -0.05154 0.06048 55 1PZ 0.02761 0.03701 -0.01659 -0.20254 0.51360 56 18 H 1S 0.10451 -0.18914 0.19941 0.00512 0.00576 57 19 H 1S 0.18243 0.18277 -0.10545 0.03132 -0.00065 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S 0.00123 0.02199 0.05514 -0.06303 -0.00064 2 1PX -0.00666 0.17515 0.22650 0.06506 -0.19369 3 1PY -0.01558 0.11532 0.20664 0.10581 0.01231 4 1PZ -0.00484 0.13681 0.14076 0.09857 0.28511 5 2 C 1S -0.00791 0.06623 -0.01423 0.07821 -0.00966 6 1PX -0.00005 -0.14201 -0.20184 -0.05879 -0.20509 7 1PY -0.01850 0.40496 0.03996 -0.13605 -0.00787 8 1PZ -0.00010 -0.09607 -0.13559 0.02880 0.29055 9 3 C 1S -0.00613 0.05471 -0.05180 -0.00091 -0.01798 10 1PX 0.00342 -0.19528 0.27272 0.05582 -0.23583 11 1PY 0.00947 -0.04052 -0.10005 0.08006 0.03521 12 1PZ 0.00329 -0.12375 0.20812 0.13582 0.31524 13 4 C 1S 0.00804 -0.03524 -0.05932 -0.01182 0.02027 14 1PX 0.00440 0.09515 0.21784 -0.18045 -0.19672 15 1PY -0.00856 0.03293 0.34934 0.02306 0.05921 16 1PZ 0.00217 0.07482 0.05193 -0.01174 0.34180 17 5 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00873 18 1PX 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17 O 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 1PY 0.78981 42 1PZ 0.00000 0.86043 43 1D 0 0.00000 0.00000 0.07221 44 1D+1 0.00000 0.00000 0.00000 0.01803 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.14857 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.19328 47 1D-2 0.00000 0.10154 48 16 O 1S 0.00000 0.00000 1.86967 49 1PX 0.00000 0.00000 0.00000 1.58445 50 1PY 0.00000 0.00000 0.00000 0.00000 1.48203 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63563 52 17 O 1S 0.00000 1.86997 53 1PX 0.00000 0.00000 1.58910 54 1PY 0.00000 0.00000 0.00000 1.46514 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65804 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84392 57 19 H 1S 0.00000 0.83448 Gross orbital populations: 1 1 1 C 1S 1.10805 2 1PX 0.99949 3 1PY 1.02354 4 1PZ 0.97916 5 2 C 1S 1.11371 6 1PX 1.00643 7 1PY 1.05580 8 1PZ 1.01900 9 3 C 1S 1.09163 10 1PX 0.92990 11 1PY 0.94513 12 1PZ 0.93483 13 4 C 1S 1.08975 14 1PX 0.96374 15 1PY 0.95570 16 1PZ 0.97491 17 5 C 1S 1.11323 18 1PX 0.98570 19 1PY 1.05543 20 1PZ 0.99379 21 6 C 1S 1.10741 22 1PX 1.04904 23 1PY 0.97610 24 1PZ 1.02345 25 7 H 1S 0.83911 26 8 H 1S 0.85363 27 9 H 1S 0.84395 28 10 C 1S 1.12429 29 1PX 1.07145 30 1PY 1.15835 31 1PZ 1.07425 32 11 C 1S 1.12737 33 1PX 1.08531 34 1PY 1.06743 35 1PZ 1.03719 36 12 H 1S 0.84957 37 13 H 1S 0.85089 38 14 H 1S 0.83480 39 15 S 1S 1.90056 40 1PX 0.77067 41 1PY 0.78981 42 1PZ 0.86043 43 1D 0 0.07221 44 1D+1 0.01803 45 1D-1 0.14857 46 1D+2 0.19328 47 1D-2 0.10154 48 16 O 1S 1.86967 49 1PX 1.58445 50 1PY 1.48203 51 1PZ 1.63563 52 17 O 1S 1.86997 53 1PX 1.58910 54 1PY 1.46514 55 1PZ 1.65804 56 18 H 1S 0.84392 57 19 H 1S 0.83448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901488 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984095 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155990 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839114 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428334 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834800 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855095 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571772 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582262 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.110235 2 C -0.194931 3 C 0.098512 4 C 0.015905 5 C -0.148147 6 C -0.155990 7 H 0.160886 8 H 0.146371 9 H 0.156047 10 C -0.428334 11 C -0.317297 12 H 0.150431 13 H 0.149115 14 H 0.165200 15 S 1.144905 16 O -0.571772 17 O -0.582262 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036135 2 C -0.038884 3 C 0.098512 4 C 0.015905 5 C 0.002284 6 C -0.006875 10 C -0.101927 11 C 0.003979 15 S 1.144905 16 O -0.571772 17 O -0.582262 APT charges: 1 1 C -0.110235 2 C -0.194931 3 C 0.098512 4 C 0.015905 5 C -0.148147 6 C -0.155990 7 H 0.160886 8 H 0.146371 9 H 0.156047 10 C -0.428334 11 C -0.317297 12 H 0.150431 13 H 0.149115 14 H 0.165200 15 S 1.144905 16 O -0.571772 17 O -0.582262 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036135 2 C -0.038884 3 C 0.098512 4 C 0.015905 5 C 0.002284 6 C -0.006875 10 C -0.101927 11 C 0.003979 15 S 1.144905 16 O -0.571772 17 O -0.582262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286117365801D+02 E-N=-5.858637722640D+02 KE=-3.419243296340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186586 -0.900258 2 O -1.118433 -0.876745 3 O -1.090178 -1.102916 4 O -1.012782 -1.021409 5 O -0.990305 -1.004770 6 O -0.903026 -0.910482 7 O -0.835892 -0.853324 8 O -0.767330 -0.773587 9 O -0.736708 -0.591691 10 O -0.719908 -0.730432 11 O -0.628088 -0.624170 12 O -0.605575 -0.577668 13 O -0.592986 -0.610866 14 O -0.561120 -0.389392 15 O -0.545103 -0.375465 16 O -0.541245 -0.364181 17 O -0.527350 -0.524741 18 O -0.523643 -0.498034 19 O -0.508407 -0.528913 20 O -0.490999 -0.489699 21 O -0.486547 -0.488189 22 O -0.448597 -0.439940 23 O -0.440320 -0.277726 24 O -0.439985 -0.267630 25 O -0.426815 -0.437823 26 O -0.400576 -0.415474 27 O -0.396965 -0.417467 28 O -0.352037 -0.246086 29 O -0.319188 -0.357137 30 V -0.029761 -0.303917 31 V -0.012897 -0.125659 32 V 0.015312 -0.084249 33 V 0.037178 -0.269287 34 V 0.039725 -0.271063 35 V 0.093521 -0.238247 36 V 0.112247 -0.001173 37 V 0.139542 -0.219980 38 V 0.143172 -0.214107 39 V 0.153848 -0.228985 40 V 0.167957 -0.197116 41 V 0.189377 -0.200893 42 V 0.195734 -0.207100 43 V 0.199062 -0.219263 44 V 0.211059 -0.213867 45 V 0.214469 -0.225749 46 V 0.217047 -0.239016 47 V 0.220455 -0.235871 48 V 0.222879 -0.244159 49 V 0.224875 -0.204109 50 V 0.226676 -0.227199 51 V 0.227915 -0.236944 52 V 0.238844 -0.245344 53 V 0.305158 -0.043514 54 V 0.313301 -0.115904 55 V 0.316777 -0.086959 56 V 0.328117 -0.093471 57 V 0.354039 -0.040206 Total kinetic energy from orbitals=-3.419243296340D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.862 120.045 34.992 10.026 44.922 This type of calculation cannot be archived. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:22:35 2018.